USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 318 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 19 LYS NZ :NH3+ 122:sc= 1.24 (180deg=0) USER MOD Set 1.2: A 36 THR OG1 : rot 17:sc= -0.478 USER MOD Set 2.1: A 11 ASN : amide:sc= 0.475 K(o=1.7,f=-8.2!) USER MOD Set 2.2: A 40 LYS NZ :NH3+ -162:sc= 1.26 (180deg=0) USER MOD Set 3.1: A 4 LYS NZ :NH3+ 149:sc= 1 (180deg=-0.107) USER MOD Set 3.2: A 32 GLN : amide:sc= 0.509 K(o=1.5,f=-12!) USER MOD Single : A 1 CYS N :NH3+ -126:sc= -0.835 (180deg=-3.4!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0614) USER MOD Single : A 18 MET CE :methyl 180:sc= -0.855 (180deg=-0.855) USER MOD Single : A 22 TYR OH : rot 180:sc= -1.95! USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.111 F(o=-1.3,f=-0.11) USER MOD Single : A 28 GLN : amide:sc= -0.277 X(o=-0.28,f=-0.34) USER MOD Single : A 30 SER OG : rot -87:sc= -0.467! USER MOD Single : A 33 THR OG1 : rot 105:sc= -0.0686 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.32 USER MOD Single : A 41 LYS NZ :NH3+ 154:sc= -0.0125 (180deg=-0.488) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.524 -1.092 -0.211 1.00 0.00 N ATOM 2 CA CYS A 1 2.188 -0.939 -1.543 1.00 0.00 C ATOM 3 C CYS A 1 1.052 -1.095 -2.559 1.00 0.00 C ATOM 4 O CYS A 1 0.250 -1.992 -2.400 1.00 0.00 O ATOM 5 CB CYS A 1 3.239 -2.048 -1.767 1.00 0.00 C ATOM 6 SG CYS A 1 3.611 -2.614 -3.448 1.00 0.00 S ATOM 0 H1 CYS A 1 1.748 -0.270 0.385 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.494 -1.155 -0.342 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.868 -1.958 0.251 1.00 0.00 H new ATOM 0 HA CYS A 1 2.710 0.014 -1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.174 -1.703 -1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.919 -2.919 -1.195 1.00 0.00 H new ATOM 13 N ALA A 2 1.021 -0.242 -3.548 1.00 0.00 N ATOM 14 CA ALA A 2 -0.038 -0.290 -4.602 1.00 0.00 C ATOM 15 C ALA A 2 0.642 -0.302 -5.975 1.00 0.00 C ATOM 16 O ALA A 2 1.851 -0.320 -6.064 1.00 0.00 O ATOM 17 CB ALA A 2 -0.930 0.940 -4.464 1.00 0.00 C ATOM 0 H ALA A 2 1.703 0.506 -3.673 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.650 -1.185 -4.494 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.706 0.914 -5.229 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.393 0.945 -3.477 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.329 1.841 -4.587 1.00 0.00 H new ATOM 23 N LYS A 3 -0.115 -0.280 -7.034 1.00 0.00 N ATOM 24 CA LYS A 3 0.527 -0.302 -8.383 1.00 0.00 C ATOM 25 C LYS A 3 -0.218 0.640 -9.317 1.00 0.00 C ATOM 26 O LYS A 3 -0.467 0.325 -10.467 1.00 0.00 O ATOM 27 CB LYS A 3 0.498 -1.771 -8.852 1.00 0.00 C ATOM 28 CG LYS A 3 1.436 -1.949 -10.056 1.00 0.00 C ATOM 29 CD LYS A 3 1.847 -3.423 -10.131 1.00 0.00 C ATOM 30 CE LYS A 3 2.850 -3.583 -11.270 1.00 0.00 C ATOM 31 NZ LYS A 3 3.368 -4.979 -11.287 1.00 0.00 N ATOM 0 H LYS A 3 -1.134 -0.248 -7.030 1.00 0.00 H new ATOM 0 HA LYS A 3 1.559 0.048 -8.366 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.806 -2.429 -8.039 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.518 -2.056 -9.125 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.935 -1.647 -10.976 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.316 -1.314 -9.949 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.290 -3.742 -9.188 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.974 -4.052 -10.303 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.374 -3.349 -12.222 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.674 -2.880 -11.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.051 -5.086 -12.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.837 -5.186 -10.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.578 -5.641 -11.427 1.00 0.00 H new ATOM 45 N LYS A 4 -0.536 1.779 -8.765 1.00 0.00 N ATOM 46 CA LYS A 4 -1.276 2.818 -9.546 1.00 0.00 C ATOM 47 C LYS A 4 -2.674 2.261 -9.916 1.00 0.00 C ATOM 48 O LYS A 4 -2.989 1.129 -9.610 1.00 0.00 O ATOM 49 CB LYS A 4 -0.424 3.178 -10.838 1.00 0.00 C ATOM 50 CG LYS A 4 1.035 3.589 -10.424 1.00 0.00 C ATOM 51 CD LYS A 4 2.086 3.230 -11.519 1.00 0.00 C ATOM 52 CE LYS A 4 1.935 4.058 -12.813 1.00 0.00 C ATOM 53 NZ LYS A 4 2.207 5.499 -12.542 1.00 0.00 N ATOM 0 H LYS A 4 -0.316 2.038 -7.803 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.418 3.728 -8.963 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.392 2.322 -11.512 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.900 3.994 -11.381 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.067 4.661 -10.231 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.300 3.090 -9.492 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.087 3.382 -11.115 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.998 2.171 -11.762 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.624 3.688 -13.572 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.928 3.940 -13.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.614 5.941 -13.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.319 5.979 -12.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.878 5.583 -11.752 1.00 0.00 H new ATOM 67 N ARG A 5 -3.480 3.072 -10.557 1.00 0.00 N ATOM 68 CA ARG A 5 -4.878 2.698 -10.993 1.00 0.00 C ATOM 69 C ARG A 5 -5.804 2.602 -9.774 1.00 0.00 C ATOM 70 O ARG A 5 -6.783 3.317 -9.704 1.00 0.00 O ATOM 71 CB ARG A 5 -4.887 1.323 -11.763 1.00 0.00 C ATOM 72 CG ARG A 5 -6.339 1.059 -12.289 1.00 0.00 C ATOM 73 CD ARG A 5 -6.353 0.013 -13.426 1.00 0.00 C ATOM 74 NE ARG A 5 -5.355 0.452 -14.453 1.00 0.00 N ATOM 75 CZ ARG A 5 -5.658 1.405 -15.279 1.00 0.00 C ATOM 76 NH1 ARG A 5 -5.547 2.624 -14.835 1.00 0.00 N ATOM 77 NH2 ARG A 5 -6.049 1.087 -16.477 1.00 0.00 N ATOM 0 H ARG A 5 -3.219 4.025 -10.811 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.235 3.477 -11.667 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.182 1.349 -12.594 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.571 0.516 -11.102 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.966 0.712 -11.468 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.771 1.993 -12.648 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.099 -0.975 -13.042 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.348 -0.063 -13.865 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.440 0.003 -14.503 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.234 2.792 -13.879 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.773 3.411 -15.443 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.112 0.106 -16.749 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.293 1.818 -17.145 1.00 0.00 H new ATOM 91 N ASN A 6 -5.483 1.744 -8.847 1.00 0.00 N ATOM 92 CA ASN A 6 -6.345 1.607 -7.629 1.00 0.00 C ATOM 93 C ASN A 6 -5.693 2.655 -6.782 1.00 0.00 C ATOM 94 O ASN A 6 -4.517 2.940 -6.940 1.00 0.00 O ATOM 95 CB ASN A 6 -6.191 0.204 -7.008 1.00 0.00 C ATOM 96 CG ASN A 6 -7.448 -0.042 -6.163 1.00 0.00 C ATOM 97 OD1 ASN A 6 -7.656 0.579 -5.144 1.00 0.00 O ATOM 98 ND2 ASN A 6 -8.324 -0.925 -6.542 1.00 0.00 N ATOM 0 H ASN A 6 -4.667 1.133 -8.875 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.418 1.721 -7.779 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.092 -0.555 -7.784 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.293 0.149 -6.392 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -9.164 -1.082 -5.985 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.171 -1.461 -7.397 1.00 0.00 H new ATOM 105 N TRP A 7 -6.449 3.208 -5.889 1.00 0.00 N ATOM 106 CA TRP A 7 -5.831 4.251 -5.068 1.00 0.00 C ATOM 107 C TRP A 7 -5.709 3.954 -3.603 1.00 0.00 C ATOM 108 O TRP A 7 -6.215 3.006 -3.038 1.00 0.00 O ATOM 109 CB TRP A 7 -6.635 5.563 -5.320 1.00 0.00 C ATOM 110 CG TRP A 7 -8.058 5.574 -4.821 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.435 5.240 -3.577 1.00 0.00 C ATOM 112 CD2 TRP A 7 -9.202 5.969 -5.462 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.709 5.404 -3.382 1.00 0.00 N ATOM 114 CE2 TRP A 7 -10.204 5.842 -4.506 1.00 0.00 C ATOM 115 CE3 TRP A 7 -9.515 6.418 -6.738 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -11.512 6.162 -4.821 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.832 6.742 -7.061 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.835 6.614 -6.100 1.00 0.00 C ATOM 0 H TRP A 7 -7.428 2.991 -5.701 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.789 4.335 -5.378 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -6.100 6.389 -4.851 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.646 5.759 -6.392 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.755 4.875 -2.822 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -10.222 5.225 -2.519 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.737 6.516 -7.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -12.286 6.062 -4.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -11.075 7.091 -8.054 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.857 6.864 -6.345 1.00 0.00 H new ATOM 129 N CYS A 8 -5.002 4.887 -3.068 1.00 0.00 N ATOM 130 CA CYS A 8 -4.657 4.947 -1.635 1.00 0.00 C ATOM 131 C CYS A 8 -5.584 5.963 -0.954 1.00 0.00 C ATOM 132 O CYS A 8 -5.711 6.001 0.252 1.00 0.00 O ATOM 133 CB CYS A 8 -3.206 5.333 -1.666 1.00 0.00 C ATOM 134 SG CYS A 8 -2.793 6.322 -3.131 1.00 0.00 S ATOM 0 H CYS A 8 -4.622 5.666 -3.606 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.791 4.029 -1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.963 5.899 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.592 4.433 -1.652 1.00 0.00 H new ATOM 139 N GLY A 9 -6.204 6.780 -1.760 1.00 0.00 N ATOM 140 CA GLY A 9 -7.138 7.822 -1.237 1.00 0.00 C ATOM 141 C GLY A 9 -6.217 8.995 -0.972 1.00 0.00 C ATOM 142 O GLY A 9 -6.366 10.061 -1.532 1.00 0.00 O ATOM 0 H GLY A 9 -6.103 6.771 -2.775 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.913 8.072 -1.962 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.645 7.493 -0.330 1.00 0.00 H new ATOM 146 N LYS A 10 -5.282 8.718 -0.102 1.00 0.00 N ATOM 147 CA LYS A 10 -4.257 9.710 0.314 1.00 0.00 C ATOM 148 C LYS A 10 -2.895 9.013 0.247 1.00 0.00 C ATOM 149 O LYS A 10 -2.811 7.878 -0.159 1.00 0.00 O ATOM 150 CB LYS A 10 -4.574 10.181 1.756 1.00 0.00 C ATOM 151 CG LYS A 10 -4.497 8.952 2.728 1.00 0.00 C ATOM 152 CD LYS A 10 -4.013 9.365 4.127 1.00 0.00 C ATOM 153 CE LYS A 10 -5.176 9.486 5.144 1.00 0.00 C ATOM 154 NZ LYS A 10 -6.211 10.437 4.648 1.00 0.00 N ATOM 0 H LYS A 10 -5.187 7.809 0.352 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.252 10.586 -0.335 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.865 10.949 2.065 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.567 10.629 1.795 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.480 8.487 2.805 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.821 8.203 2.315 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.292 8.632 4.490 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.491 10.320 4.061 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.624 8.506 5.310 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.792 9.827 6.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.902 10.622 5.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.757 11.330 4.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.697 10.024 3.827 1.00 0.00 H new ATOM 168 N ASN A 11 -1.848 9.671 0.660 1.00 0.00 N ATOM 169 CA ASN A 11 -0.480 9.041 0.616 1.00 0.00 C ATOM 170 C ASN A 11 -0.338 7.895 1.683 1.00 0.00 C ATOM 171 O ASN A 11 0.739 7.726 2.218 1.00 0.00 O ATOM 172 CB ASN A 11 0.547 10.208 0.868 1.00 0.00 C ATOM 173 CG ASN A 11 2.056 9.865 0.827 1.00 0.00 C ATOM 174 OD1 ASN A 11 2.888 10.623 1.301 1.00 0.00 O ATOM 175 ND2 ASN A 11 2.486 8.771 0.278 1.00 0.00 N ATOM 0 H ASN A 11 -1.872 10.622 1.029 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.296 8.564 -0.347 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.360 10.984 0.126 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.329 10.641 1.844 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.486 8.571 0.254 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.824 8.111 -0.130 1.00 0.00 H new ATOM 182 N GLU A 12 -1.389 7.144 1.952 1.00 0.00 N ATOM 183 CA GLU A 12 -1.343 6.026 2.966 1.00 0.00 C ATOM 184 C GLU A 12 -0.738 4.709 2.462 1.00 0.00 C ATOM 185 O GLU A 12 0.287 4.317 2.982 1.00 0.00 O ATOM 186 CB GLU A 12 -2.798 5.747 3.488 1.00 0.00 C ATOM 187 CG GLU A 12 -2.918 6.162 4.992 1.00 0.00 C ATOM 188 CD GLU A 12 -4.362 6.465 5.437 1.00 0.00 C ATOM 189 OE1 GLU A 12 -5.286 6.328 4.651 1.00 0.00 O ATOM 190 OE2 GLU A 12 -4.469 6.853 6.589 1.00 0.00 O ATOM 0 H GLU A 12 -2.297 7.261 1.502 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.678 6.376 3.756 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.520 6.303 2.890 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -3.037 4.690 3.374 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.516 5.362 5.614 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.301 7.043 5.167 1.00 0.00 H new ATOM 197 N ASP A 13 -1.336 4.054 1.492 1.00 0.00 N ATOM 198 CA ASP A 13 -0.717 2.766 1.021 1.00 0.00 C ATOM 199 C ASP A 13 -0.389 2.731 -0.471 1.00 0.00 C ATOM 200 O ASP A 13 -1.246 2.545 -1.310 1.00 0.00 O ATOM 201 CB ASP A 13 -1.629 1.552 1.298 1.00 0.00 C ATOM 202 CG ASP A 13 -0.799 0.328 0.858 1.00 0.00 C ATOM 203 OD1 ASP A 13 -0.067 -0.205 1.671 1.00 0.00 O ATOM 204 OD2 ASP A 13 -0.871 -0.062 -0.289 1.00 0.00 O ATOM 0 H ASP A 13 -2.194 4.339 1.020 1.00 0.00 H new ATOM 0 HA ASP A 13 0.211 2.711 1.591 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.896 1.490 2.353 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.561 1.621 0.737 1.00 0.00 H new ATOM 209 N CYS A 14 0.864 2.924 -0.753 1.00 0.00 N ATOM 210 CA CYS A 14 1.352 2.909 -2.158 1.00 0.00 C ATOM 211 C CYS A 14 2.713 2.254 -2.178 1.00 0.00 C ATOM 212 O CYS A 14 3.336 2.119 -1.146 1.00 0.00 O ATOM 213 CB CYS A 14 1.415 4.315 -2.632 1.00 0.00 C ATOM 214 SG CYS A 14 -0.145 5.159 -3.002 1.00 0.00 S ATOM 0 H CYS A 14 1.588 3.095 -0.055 1.00 0.00 H new ATOM 0 HA CYS A 14 0.690 2.346 -2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.939 4.899 -1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.028 4.336 -3.533 1.00 0.00 H new ATOM 219 N CYS A 15 3.145 1.858 -3.341 1.00 0.00 N ATOM 220 CA CYS A 15 4.471 1.194 -3.479 1.00 0.00 C ATOM 221 C CYS A 15 5.437 2.254 -3.975 1.00 0.00 C ATOM 222 O CYS A 15 5.588 2.486 -5.162 1.00 0.00 O ATOM 223 CB CYS A 15 4.329 0.072 -4.472 1.00 0.00 C ATOM 224 SG CYS A 15 5.164 -1.476 -4.059 1.00 0.00 S ATOM 0 H CYS A 15 2.629 1.967 -4.214 1.00 0.00 H new ATOM 0 HA CYS A 15 4.836 0.776 -2.541 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.267 -0.137 -4.602 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.706 0.418 -5.434 1.00 0.00 H new ATOM 229 N CYS A 16 6.032 2.867 -2.995 1.00 0.00 N ATOM 230 CA CYS A 16 7.015 3.941 -3.256 1.00 0.00 C ATOM 231 C CYS A 16 7.955 3.694 -4.462 1.00 0.00 C ATOM 232 O CYS A 16 8.380 2.588 -4.725 1.00 0.00 O ATOM 233 CB CYS A 16 7.833 4.124 -1.993 1.00 0.00 C ATOM 234 SG CYS A 16 8.698 2.679 -1.323 1.00 0.00 S ATOM 0 H CYS A 16 5.874 2.663 -2.008 1.00 0.00 H new ATOM 0 HA CYS A 16 6.452 4.834 -3.526 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.576 4.898 -2.185 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.169 4.505 -1.217 1.00 0.00 H new ATOM 239 N PRO A 17 8.258 4.765 -5.153 1.00 0.00 N ATOM 240 CA PRO A 17 7.830 6.152 -4.835 1.00 0.00 C ATOM 241 C PRO A 17 6.379 6.272 -5.296 1.00 0.00 C ATOM 242 O PRO A 17 5.982 5.690 -6.285 1.00 0.00 O ATOM 243 CB PRO A 17 8.782 7.046 -5.590 1.00 0.00 C ATOM 244 CG PRO A 17 8.902 6.240 -6.908 1.00 0.00 C ATOM 245 CD PRO A 17 9.081 4.790 -6.393 1.00 0.00 C ATOM 0 HA PRO A 17 7.862 6.424 -3.780 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.381 8.047 -5.747 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.739 7.162 -5.082 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.013 6.344 -7.530 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.751 6.566 -7.508 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.733 4.058 -7.122 1.00 0.00 H new ATOM 0 HD3 PRO A 17 10.127 4.562 -6.187 1.00 0.00 H new ATOM 253 N MET A 18 5.606 7.001 -4.554 1.00 0.00 N ATOM 254 CA MET A 18 4.173 7.222 -4.856 1.00 0.00 C ATOM 255 C MET A 18 3.715 8.422 -4.055 1.00 0.00 C ATOM 256 O MET A 18 4.407 8.906 -3.179 1.00 0.00 O ATOM 257 CB MET A 18 3.426 5.981 -4.453 1.00 0.00 C ATOM 258 CG MET A 18 2.161 5.835 -5.311 1.00 0.00 C ATOM 259 SD MET A 18 1.771 4.112 -5.693 1.00 0.00 S ATOM 260 CE MET A 18 3.142 3.839 -6.828 1.00 0.00 C ATOM 0 H MET A 18 5.926 7.475 -3.710 1.00 0.00 H new ATOM 0 HA MET A 18 3.995 7.414 -5.914 1.00 0.00 H new ATOM 0 HB2 MET A 18 4.063 5.105 -4.576 1.00 0.00 H new ATOM 0 HB3 MET A 18 3.157 6.034 -3.398 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.318 6.286 -4.788 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.292 6.388 -6.241 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.107 2.816 -7.202 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.066 4.534 -7.664 1.00 0.00 H new ATOM 0 HE3 MET A 18 4.085 4.002 -6.306 1.00 0.00 H new ATOM 270 N LYS A 19 2.548 8.835 -4.418 1.00 0.00 N ATOM 271 CA LYS A 19 1.840 9.971 -3.798 1.00 0.00 C ATOM 272 C LYS A 19 0.436 9.618 -4.266 1.00 0.00 C ATOM 273 O LYS A 19 0.304 9.093 -5.360 1.00 0.00 O ATOM 274 CB LYS A 19 2.314 11.316 -4.393 1.00 0.00 C ATOM 275 CG LYS A 19 1.489 12.468 -3.734 1.00 0.00 C ATOM 276 CD LYS A 19 2.225 13.814 -3.926 1.00 0.00 C ATOM 277 CE LYS A 19 1.422 14.965 -3.260 1.00 0.00 C ATOM 278 NZ LYS A 19 2.230 16.232 -3.248 1.00 0.00 N ATOM 0 H LYS A 19 2.021 8.398 -5.174 1.00 0.00 H new ATOM 0 HA LYS A 19 1.971 10.098 -2.723 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.379 11.458 -4.207 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.176 11.322 -5.474 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.496 12.519 -4.181 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.350 12.267 -2.672 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.222 13.757 -3.490 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.353 14.018 -4.989 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.490 15.126 -3.801 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.155 14.687 -2.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.710 16.980 -3.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.399 16.527 -2.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.141 16.067 -3.721 1.00 0.00 H new ATOM 292 N CYS A 20 -0.579 9.876 -3.493 1.00 0.00 N ATOM 293 CA CYS A 20 -1.909 9.508 -4.027 1.00 0.00 C ATOM 294 C CYS A 20 -2.276 10.757 -4.816 1.00 0.00 C ATOM 295 O CYS A 20 -2.012 11.858 -4.355 1.00 0.00 O ATOM 296 CB CYS A 20 -2.803 9.248 -2.844 1.00 0.00 C ATOM 297 SG CYS A 20 -4.007 7.939 -3.155 1.00 0.00 S ATOM 0 H CYS A 20 -0.551 10.302 -2.566 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.973 8.617 -4.652 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.191 8.976 -1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.330 10.166 -2.583 1.00 0.00 H new ATOM 302 N ILE A 21 -2.861 10.570 -5.970 1.00 0.00 N ATOM 303 CA ILE A 21 -3.226 11.747 -6.774 1.00 0.00 C ATOM 304 C ILE A 21 -4.704 12.000 -6.899 1.00 0.00 C ATOM 305 O ILE A 21 -5.551 11.145 -7.031 1.00 0.00 O ATOM 306 CB ILE A 21 -2.491 11.526 -8.115 1.00 0.00 C ATOM 307 CG1 ILE A 21 -0.991 11.629 -7.828 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.879 12.508 -9.212 1.00 0.00 C ATOM 309 CD1 ILE A 21 -0.601 12.971 -7.224 1.00 0.00 C ATOM 0 H ILE A 21 -3.094 9.664 -6.376 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.917 12.674 -6.290 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.777 10.547 -8.499 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.700 10.830 -7.147 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.436 11.477 -8.754 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.317 12.282 -10.118 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.946 12.422 -9.416 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.652 13.524 -8.888 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.473 12.989 -7.041 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.865 13.772 -7.915 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.132 13.115 -6.283 1.00 0.00 H new ATOM 321 N TYR A 22 -4.876 13.278 -6.856 1.00 0.00 N ATOM 322 CA TYR A 22 -6.163 13.980 -6.922 1.00 0.00 C ATOM 323 C TYR A 22 -6.446 14.427 -8.351 1.00 0.00 C ATOM 324 O TYR A 22 -7.561 14.760 -8.675 1.00 0.00 O ATOM 325 CB TYR A 22 -5.942 15.087 -5.879 1.00 0.00 C ATOM 326 CG TYR A 22 -5.456 14.373 -4.592 1.00 0.00 C ATOM 327 CD1 TYR A 22 -6.294 13.593 -3.812 1.00 0.00 C ATOM 328 CD2 TYR A 22 -4.131 14.485 -4.231 1.00 0.00 C ATOM 329 CE1 TYR A 22 -5.808 12.936 -2.693 1.00 0.00 C ATOM 330 CE2 TYR A 22 -3.651 13.834 -3.123 1.00 0.00 C ATOM 331 CZ TYR A 22 -4.476 13.061 -2.346 1.00 0.00 C ATOM 332 OH TYR A 22 -3.946 12.446 -1.233 1.00 0.00 O ATOM 0 H TYR A 22 -4.089 13.921 -6.769 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.060 13.405 -6.692 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.203 15.809 -6.227 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.864 15.638 -5.694 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.336 13.496 -4.079 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.464 15.091 -4.826 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.469 12.328 -2.093 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.608 13.931 -2.859 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.992 12.658 -1.166 1.00 0.00 H new ATOM 342 N ALA A 23 -5.428 14.419 -9.178 1.00 0.00 N ATOM 343 CA ALA A 23 -5.573 14.839 -10.616 1.00 0.00 C ATOM 344 C ALA A 23 -6.387 16.133 -10.666 1.00 0.00 C ATOM 345 O ALA A 23 -7.216 16.321 -11.531 1.00 0.00 O ATOM 346 CB ALA A 23 -6.310 13.727 -11.385 1.00 0.00 C ATOM 0 H ALA A 23 -4.484 14.135 -8.916 1.00 0.00 H new ATOM 0 HA ALA A 23 -4.595 15.005 -11.069 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -6.422 14.019 -12.429 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.736 12.802 -11.326 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -7.295 13.571 -10.945 1.00 0.00 H new ATOM 352 N TRP A 24 -6.095 16.967 -9.704 1.00 0.00 N ATOM 353 CA TRP A 24 -6.729 18.313 -9.485 1.00 0.00 C ATOM 354 C TRP A 24 -7.955 18.032 -8.598 1.00 0.00 C ATOM 355 O TRP A 24 -8.153 18.680 -7.589 1.00 0.00 O ATOM 356 CB TRP A 24 -7.216 19.038 -10.848 1.00 0.00 C ATOM 357 CG TRP A 24 -8.715 18.820 -11.172 1.00 0.00 C ATOM 358 CD1 TRP A 24 -9.273 18.037 -12.152 1.00 0.00 C ATOM 359 CD2 TRP A 24 -9.789 19.365 -10.501 1.00 0.00 C ATOM 360 NE1 TRP A 24 -10.579 18.070 -12.115 1.00 0.00 N ATOM 361 CE2 TRP A 24 -10.922 18.859 -11.133 1.00 0.00 C ATOM 362 CE3 TRP A 24 -9.930 20.231 -9.417 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -12.191 19.217 -10.682 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -11.196 20.588 -8.966 1.00 0.00 C ATOM 365 CH2 TRP A 24 -12.328 20.080 -9.598 1.00 0.00 C ATOM 0 H TRP A 24 -5.385 16.753 -9.004 1.00 0.00 H new ATOM 0 HA TRP A 24 -6.000 18.992 -9.042 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.023 20.108 -10.768 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -6.617 18.667 -11.680 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -8.702 17.463 -12.867 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -11.214 17.571 -12.739 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -9.053 20.626 -8.926 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -13.069 18.825 -11.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -11.301 21.259 -8.126 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.312 20.355 -9.248 1.00 0.00 H new ATOM 376 N TYR A 25 -8.733 17.079 -9.048 1.00 0.00 N ATOM 377 CA TYR A 25 -9.979 16.646 -8.345 1.00 0.00 C ATOM 378 C TYR A 25 -9.882 16.564 -6.826 1.00 0.00 C ATOM 379 O TYR A 25 -8.863 16.243 -6.252 1.00 0.00 O ATOM 380 CB TYR A 25 -10.426 15.254 -8.861 1.00 0.00 C ATOM 381 CG TYR A 25 -11.688 15.419 -9.698 1.00 0.00 C ATOM 382 CD1 TYR A 25 -12.908 15.544 -9.071 1.00 0.00 C ATOM 383 CD2 TYR A 25 -11.627 15.455 -11.073 1.00 0.00 C ATOM 384 CE1 TYR A 25 -14.054 15.706 -9.810 1.00 0.00 C ATOM 385 CE2 TYR A 25 -12.775 15.616 -11.812 1.00 0.00 C ATOM 386 CZ TYR A 25 -13.998 15.742 -11.183 1.00 0.00 C ATOM 387 OH TYR A 25 -15.161 15.908 -11.904 1.00 0.00 O ATOM 0 H TYR A 25 -8.546 16.564 -9.908 1.00 0.00 H new ATOM 0 HA TYR A 25 -10.700 17.430 -8.574 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.634 14.801 -9.458 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -10.615 14.584 -8.022 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -12.964 15.514 -7.993 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.675 15.356 -11.572 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -15.006 15.806 -9.309 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.720 15.644 -12.890 1.00 0.00 H new ATOM 0 HH TYR A 25 -14.954 15.914 -12.862 1.00 0.00 H new ATOM 397 N ASN A 26 -10.997 16.844 -6.210 1.00 0.00 N ATOM 398 CA ASN A 26 -11.061 16.808 -4.724 1.00 0.00 C ATOM 399 C ASN A 26 -12.100 15.760 -4.296 1.00 0.00 C ATOM 400 O ASN A 26 -13.165 16.085 -3.812 1.00 0.00 O ATOM 401 CB ASN A 26 -11.429 18.227 -4.269 1.00 0.00 C ATOM 402 CG ASN A 26 -11.092 18.369 -2.790 1.00 0.00 C ATOM 403 OD1 ASN A 26 -11.932 18.284 -1.923 1.00 0.00 O ATOM 404 ND2 ASN A 26 -9.857 18.586 -2.442 1.00 0.00 N ATOM 0 H ASN A 26 -11.869 17.097 -6.675 1.00 0.00 H new ATOM 0 HA ASN A 26 -10.115 16.519 -4.265 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -10.881 18.965 -4.854 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -12.490 18.413 -4.434 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.614 18.681 -1.456 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.132 18.661 -3.155 1.00 0.00 H new ATOM 411 N GLN A 27 -11.753 14.517 -4.517 1.00 0.00 N ATOM 412 CA GLN A 27 -12.668 13.387 -4.147 1.00 0.00 C ATOM 413 C GLN A 27 -11.894 12.286 -3.404 1.00 0.00 C ATOM 414 O GLN A 27 -12.072 12.101 -2.220 1.00 0.00 O ATOM 415 CB GLN A 27 -13.316 12.821 -5.446 1.00 0.00 C ATOM 416 CG GLN A 27 -14.375 13.819 -6.017 1.00 0.00 C ATOM 417 CD GLN A 27 -15.668 13.870 -5.179 1.00 0.00 C ATOM 418 OE1 GLN A 27 -15.783 13.173 -4.086 1.00 0.00 O flip ATOM 419 NE2 GLN A 27 -16.608 14.556 -5.519 1.00 0.00 N flip ATOM 0 H GLN A 27 -10.870 14.232 -4.940 1.00 0.00 H new ATOM 0 HA GLN A 27 -13.448 13.752 -3.479 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -12.544 12.636 -6.193 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.790 11.863 -5.234 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.938 14.817 -6.062 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -14.622 13.532 -7.039 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -16.550 15.114 -6.371 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -17.457 14.575 -4.953 1.00 0.00 H new ATOM 428 N GLN A 28 -11.060 11.582 -4.120 1.00 0.00 N ATOM 429 CA GLN A 28 -10.225 10.477 -3.557 1.00 0.00 C ATOM 430 C GLN A 28 -8.830 10.670 -4.163 1.00 0.00 C ATOM 431 O GLN A 28 -8.570 11.712 -4.735 1.00 0.00 O ATOM 432 CB GLN A 28 -10.855 9.113 -3.959 1.00 0.00 C ATOM 433 CG GLN A 28 -12.116 8.828 -3.074 1.00 0.00 C ATOM 434 CD GLN A 28 -11.778 7.804 -1.970 1.00 0.00 C ATOM 435 OE1 GLN A 28 -10.739 7.844 -1.342 1.00 0.00 O ATOM 436 NE2 GLN A 28 -12.629 6.860 -1.688 1.00 0.00 N ATOM 0 H GLN A 28 -10.917 11.735 -5.118 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.168 10.490 -2.469 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -11.135 9.128 -5.012 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.124 8.314 -3.835 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.469 9.755 -2.623 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.926 8.448 -3.696 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.511 6.799 -2.197 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.414 6.181 -0.958 1.00 0.00 H new ATOM 445 N GLY A 29 -7.975 9.692 -4.044 1.00 0.00 N ATOM 446 CA GLY A 29 -6.589 9.831 -4.609 1.00 0.00 C ATOM 447 C GLY A 29 -6.262 8.741 -5.630 1.00 0.00 C ATOM 448 O GLY A 29 -7.152 8.152 -6.206 1.00 0.00 O ATOM 0 H GLY A 29 -8.168 8.803 -3.583 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.489 10.808 -5.081 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.863 9.793 -3.797 1.00 0.00 H new ATOM 452 N SER A 30 -4.991 8.510 -5.833 1.00 0.00 N ATOM 453 CA SER A 30 -4.524 7.463 -6.798 1.00 0.00 C ATOM 454 C SER A 30 -3.027 7.244 -6.663 1.00 0.00 C ATOM 455 O SER A 30 -2.267 8.164 -6.889 1.00 0.00 O ATOM 456 CB SER A 30 -4.915 7.907 -8.229 1.00 0.00 C ATOM 457 OG SER A 30 -4.439 9.238 -8.388 1.00 0.00 O ATOM 0 H SER A 30 -4.239 9.013 -5.361 1.00 0.00 H new ATOM 0 HA SER A 30 -5.002 6.508 -6.581 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.472 7.246 -8.974 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.995 7.863 -8.366 1.00 0.00 H new ATOM 0 HG SER A 30 -5.112 9.868 -8.056 1.00 0.00 H new ATOM 463 N CYS A 31 -2.636 6.052 -6.290 1.00 0.00 N ATOM 464 CA CYS A 31 -1.195 5.703 -6.116 1.00 0.00 C ATOM 465 C CYS A 31 -0.391 6.067 -7.372 1.00 0.00 C ATOM 466 O CYS A 31 -0.149 5.266 -8.253 1.00 0.00 O ATOM 467 CB CYS A 31 -1.185 4.209 -5.769 1.00 0.00 C ATOM 468 SG CYS A 31 -1.349 3.870 -4.000 1.00 0.00 S ATOM 0 H CYS A 31 -3.277 5.284 -6.093 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.707 6.267 -5.321 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.999 3.716 -6.301 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.256 3.768 -6.129 1.00 0.00 H new ATOM 473 N GLN A 32 0.011 7.308 -7.423 1.00 0.00 N ATOM 474 CA GLN A 32 0.781 7.853 -8.555 1.00 0.00 C ATOM 475 C GLN A 32 2.005 8.645 -8.117 1.00 0.00 C ATOM 476 O GLN A 32 1.899 9.688 -7.500 1.00 0.00 O ATOM 477 CB GLN A 32 -0.257 8.665 -9.324 1.00 0.00 C ATOM 478 CG GLN A 32 0.277 9.297 -10.603 1.00 0.00 C ATOM 479 CD GLN A 32 0.020 8.392 -11.785 1.00 0.00 C ATOM 480 OE1 GLN A 32 0.575 7.321 -11.929 1.00 0.00 O ATOM 481 NE2 GLN A 32 -0.834 8.791 -12.671 1.00 0.00 N ATOM 0 H GLN A 32 -0.177 7.989 -6.687 1.00 0.00 H new ATOM 0 HA GLN A 32 1.232 7.081 -9.179 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.098 8.018 -9.574 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.642 9.452 -8.675 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.201 10.263 -10.766 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.347 9.483 -10.505 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.304 9.689 -12.558 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.037 8.208 -13.483 1.00 0.00 H new ATOM 490 N THR A 33 3.166 8.140 -8.451 1.00 0.00 N ATOM 491 CA THR A 33 4.374 8.897 -8.049 1.00 0.00 C ATOM 492 C THR A 33 4.571 10.007 -9.091 1.00 0.00 C ATOM 493 O THR A 33 5.389 9.965 -9.991 1.00 0.00 O ATOM 494 CB THR A 33 5.629 7.996 -7.997 1.00 0.00 C ATOM 495 OG1 THR A 33 6.787 8.779 -8.249 1.00 0.00 O ATOM 496 CG2 THR A 33 5.606 6.908 -9.016 1.00 0.00 C ATOM 0 H THR A 33 3.321 7.272 -8.964 1.00 0.00 H new ATOM 0 HA THR A 33 4.238 9.303 -7.047 1.00 0.00 H new ATOM 0 HB THR A 33 5.642 7.547 -7.004 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.268 8.931 -7.409 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.513 6.310 -8.930 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.735 6.273 -8.851 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.553 7.345 -10.013 1.00 0.00 H new ATOM 504 N THR A 34 3.750 11.003 -8.970 1.00 0.00 N ATOM 505 CA THR A 34 3.875 12.133 -9.924 1.00 0.00 C ATOM 506 C THR A 34 3.691 13.427 -9.201 1.00 0.00 C ATOM 507 O THR A 34 3.236 13.419 -8.074 1.00 0.00 O ATOM 508 CB THR A 34 2.832 11.950 -11.044 1.00 0.00 C ATOM 509 OG1 THR A 34 3.048 13.027 -11.952 1.00 0.00 O ATOM 510 CG2 THR A 34 1.440 12.179 -10.481 1.00 0.00 C ATOM 0 H THR A 34 3.013 11.087 -8.270 1.00 0.00 H new ATOM 0 HA THR A 34 4.868 12.148 -10.373 1.00 0.00 H new ATOM 0 HB THR A 34 2.917 10.959 -11.489 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.410 12.963 -12.693 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.702 12.050 -11.272 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.247 11.461 -9.684 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.371 13.191 -10.082 1.00 0.00 H new ATOM 518 N ILE A 35 4.070 14.453 -9.918 1.00 0.00 N ATOM 519 CA ILE A 35 4.050 15.902 -9.535 1.00 0.00 C ATOM 520 C ILE A 35 5.145 16.118 -8.474 1.00 0.00 C ATOM 521 O ILE A 35 5.927 17.041 -8.540 1.00 0.00 O ATOM 522 CB ILE A 35 2.590 16.282 -9.017 1.00 0.00 C ATOM 523 CG1 ILE A 35 2.364 17.785 -9.363 1.00 0.00 C ATOM 524 CG2 ILE A 35 2.394 16.125 -7.488 1.00 0.00 C ATOM 525 CD1 ILE A 35 0.915 18.220 -9.061 1.00 0.00 C ATOM 0 H ILE A 35 4.434 14.323 -10.862 1.00 0.00 H new ATOM 0 HA ILE A 35 4.263 16.557 -10.380 1.00 0.00 H new ATOM 0 HB ILE A 35 1.888 15.601 -9.497 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.057 18.400 -8.789 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.584 17.954 -10.417 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.375 16.404 -7.221 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.573 15.088 -7.203 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.096 16.772 -6.963 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.791 19.273 -9.313 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.224 17.621 -9.654 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.705 18.074 -8.002 1.00 0.00 H new ATOM 537 N THR A 36 5.155 15.232 -7.520 1.00 0.00 N ATOM 538 CA THR A 36 6.139 15.263 -6.400 1.00 0.00 C ATOM 539 C THR A 36 6.468 13.798 -6.074 1.00 0.00 C ATOM 540 O THR A 36 6.795 13.451 -4.955 1.00 0.00 O ATOM 541 CB THR A 36 5.507 16.013 -5.159 1.00 0.00 C ATOM 542 OG1 THR A 36 4.165 15.564 -4.991 1.00 0.00 O ATOM 543 CG2 THR A 36 5.330 17.505 -5.437 1.00 0.00 C ATOM 0 H THR A 36 4.495 14.456 -7.468 1.00 0.00 H new ATOM 0 HA THR A 36 7.049 15.801 -6.664 1.00 0.00 H new ATOM 0 HB THR A 36 6.165 15.826 -4.310 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.035 14.729 -5.487 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.893 17.989 -4.563 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.300 17.953 -5.653 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.670 17.640 -6.294 1.00 0.00 H new ATOM 551 N GLY A 37 6.402 12.953 -7.075 1.00 0.00 N ATOM 552 CA GLY A 37 6.698 11.495 -6.850 1.00 0.00 C ATOM 553 C GLY A 37 8.174 11.183 -6.744 1.00 0.00 C ATOM 554 O GLY A 37 8.605 10.047 -6.772 1.00 0.00 O ATOM 0 H GLY A 37 6.158 13.204 -8.033 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.200 11.169 -5.937 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.271 10.916 -7.669 1.00 0.00 H new ATOM 558 N LEU A 38 8.886 12.258 -6.633 1.00 0.00 N ATOM 559 CA LEU A 38 10.356 12.247 -6.507 1.00 0.00 C ATOM 560 C LEU A 38 10.682 13.025 -5.223 1.00 0.00 C ATOM 561 O LEU A 38 11.826 13.131 -4.829 1.00 0.00 O ATOM 562 CB LEU A 38 10.872 12.903 -7.793 1.00 0.00 C ATOM 563 CG LEU A 38 12.391 13.234 -7.748 1.00 0.00 C ATOM 564 CD1 LEU A 38 13.220 11.963 -7.449 1.00 0.00 C ATOM 565 CD2 LEU A 38 12.807 13.785 -9.127 1.00 0.00 C ATOM 0 H LEU A 38 8.482 13.195 -6.624 1.00 0.00 H new ATOM 0 HA LEU A 38 10.822 11.266 -6.415 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.677 12.239 -8.635 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.312 13.821 -7.974 1.00 0.00 H new ATOM 0 HG LEU A 38 12.575 13.965 -6.961 1.00 0.00 H new ATOM 0 HD11 LEU A 38 14.280 12.218 -7.422 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.921 11.552 -6.485 1.00 0.00 H new ATOM 0 HD13 LEU A 38 13.045 11.222 -8.229 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.870 14.024 -9.118 1.00 0.00 H new ATOM 0 HD22 LEU A 38 12.610 13.035 -9.893 1.00 0.00 H new ATOM 0 HD23 LEU A 38 12.234 14.686 -9.347 1.00 0.00 H new ATOM 577 N PHE A 39 9.673 13.548 -4.575 1.00 0.00 N ATOM 578 CA PHE A 39 9.919 14.320 -3.323 1.00 0.00 C ATOM 579 C PHE A 39 9.465 13.418 -2.184 1.00 0.00 C ATOM 580 O PHE A 39 8.709 13.813 -1.318 1.00 0.00 O ATOM 581 CB PHE A 39 9.087 15.627 -3.321 1.00 0.00 C ATOM 582 CG PHE A 39 9.378 16.582 -4.498 1.00 0.00 C ATOM 583 CD1 PHE A 39 10.359 16.355 -5.450 1.00 0.00 C ATOM 584 CD2 PHE A 39 8.609 17.725 -4.607 1.00 0.00 C ATOM 585 CE1 PHE A 39 10.561 17.249 -6.480 1.00 0.00 C ATOM 586 CE2 PHE A 39 8.812 18.620 -5.638 1.00 0.00 C ATOM 587 CZ PHE A 39 9.788 18.382 -6.576 1.00 0.00 C ATOM 0 H PHE A 39 8.696 13.474 -4.857 1.00 0.00 H new ATOM 0 HA PHE A 39 10.968 14.600 -3.229 1.00 0.00 H new ATOM 0 HB2 PHE A 39 8.029 15.367 -3.336 1.00 0.00 H new ATOM 0 HB3 PHE A 39 9.272 16.157 -2.387 1.00 0.00 H new ATOM 0 HD1 PHE A 39 10.972 15.468 -5.384 1.00 0.00 H new ATOM 0 HD2 PHE A 39 7.839 17.921 -3.876 1.00 0.00 H new ATOM 0 HE1 PHE A 39 11.330 17.059 -7.214 1.00 0.00 H new ATOM 0 HE2 PHE A 39 8.203 19.509 -5.708 1.00 0.00 H new ATOM 0 HZ PHE A 39 9.947 19.081 -7.384 1.00 0.00 H new ATOM 597 N LYS A 40 9.931 12.202 -2.216 1.00 0.00 N ATOM 598 CA LYS A 40 9.552 11.247 -1.144 1.00 0.00 C ATOM 599 C LYS A 40 10.804 10.407 -0.900 1.00 0.00 C ATOM 600 O LYS A 40 11.669 10.319 -1.754 1.00 0.00 O ATOM 601 CB LYS A 40 8.363 10.368 -1.632 1.00 0.00 C ATOM 602 CG LYS A 40 7.659 9.687 -0.420 1.00 0.00 C ATOM 603 CD LYS A 40 6.855 10.763 0.370 1.00 0.00 C ATOM 604 CE LYS A 40 6.214 10.162 1.644 1.00 0.00 C ATOM 605 NZ LYS A 40 5.331 11.193 2.282 1.00 0.00 N ATOM 0 H LYS A 40 10.554 11.831 -2.934 1.00 0.00 H new ATOM 0 HA LYS A 40 9.226 11.740 -0.228 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.648 10.983 -2.178 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.724 9.608 -2.325 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.992 8.898 -0.767 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.398 9.217 0.229 1.00 0.00 H new ATOM 0 HD2 LYS A 40 7.516 11.585 0.646 1.00 0.00 H new ATOM 0 HD3 LYS A 40 6.077 11.181 -0.269 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.634 9.275 1.390 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.989 9.847 2.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 5.142 10.926 3.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 5.805 12.118 2.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.433 11.251 1.761 1.00 0.00 H new ATOM 619 N LYS A 41 10.874 9.814 0.256 1.00 0.00 N ATOM 620 CA LYS A 41 12.053 8.971 0.577 1.00 0.00 C ATOM 621 C LYS A 41 11.433 7.723 1.174 1.00 0.00 C ATOM 622 O LYS A 41 10.644 7.826 2.094 1.00 0.00 O ATOM 623 CB LYS A 41 12.968 9.688 1.609 1.00 0.00 C ATOM 624 CG LYS A 41 14.441 9.494 1.159 1.00 0.00 C ATOM 625 CD LYS A 41 14.871 7.986 1.237 1.00 0.00 C ATOM 626 CE LYS A 41 15.739 7.615 0.018 1.00 0.00 C ATOM 627 NZ LYS A 41 16.846 8.614 -0.137 1.00 0.00 N ATOM 0 H LYS A 41 10.168 9.877 0.990 1.00 0.00 H new ATOM 0 HA LYS A 41 12.684 8.760 -0.287 1.00 0.00 H new ATOM 0 HB2 LYS A 41 12.723 10.749 1.664 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.816 9.274 2.606 1.00 0.00 H new ATOM 0 HG2 LYS A 41 14.562 9.856 0.138 1.00 0.00 H new ATOM 0 HG3 LYS A 41 15.097 10.094 1.789 1.00 0.00 H new ATOM 0 HD2 LYS A 41 15.428 7.806 2.157 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.987 7.350 1.270 1.00 0.00 H new ATOM 0 HE2 LYS A 41 16.154 6.615 0.146 1.00 0.00 H new ATOM 0 HE3 LYS A 41 15.127 7.593 -0.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 17.648 8.170 -0.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 16.506 9.425 -0.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 17.153 8.941 0.801 1.00 0.00 H new ATOM 641 N CYS A 42 11.799 6.610 0.618 1.00 0.00 N ATOM 642 CA CYS A 42 11.303 5.287 1.063 1.00 0.00 C ATOM 643 C CYS A 42 12.576 4.427 0.998 1.00 0.00 C ATOM 644 O CYS A 42 12.668 3.542 1.824 1.00 0.00 O ATOM 645 CB CYS A 42 10.201 4.801 0.079 1.00 0.00 C ATOM 646 SG CYS A 42 9.204 3.355 0.514 1.00 0.00 S ATOM 647 OXT CYS A 42 13.390 4.713 0.121 1.00 0.00 O ATOM 0 H CYS A 42 12.453 6.563 -0.164 1.00 0.00 H new ATOM 0 HA CYS A 42 10.843 5.265 2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.517 5.634 -0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.683 4.592 -0.876 1.00 0.00 H new TER 652 CYS A 42