USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=12 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 4 LYS NZ :NH3+ 149:sc= 1.24 (180deg=-0.00157) USER MOD Set 1.2: A 32 GLN : amide:sc= -0.399 K(o=1.5,f=-0.28) USER MOD Set 1.3: A 33 THR OG1 : rot 141:sc= 0.67 USER MOD Set 2.1: A 11 ASN : amide:sc= 1.07 K(o=2.2,f=-12!) USER MOD Set 2.2: A 19 LYS NZ :NH3+ -142:sc= 1.17 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ -129:sc= -0.996! (180deg=-2!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.0181 X(o=-0.018,f=-0.19) USER MOD Single : A 10 LYS NZ :NH3+ 167:sc= 0.641 (180deg=0.316) USER MOD Single : A 18 MET CE :methyl 173:sc= -3.2! (180deg=-3.36!) USER MOD Single : A 22 TYR OH : rot 16:sc= -0.74 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0.526 K(o=0.53,f=-0.19) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 28 GLN : amide:sc= 0.202 K(o=0.2,f=-2.6!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.148! USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0867 USER MOD Single : A 40 LYS NZ :NH3+ 150:sc= -2.93! (180deg=-3.34!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.283 0.037 0.494 1.00 0.00 N ATOM 2 CA CYS A 1 1.998 -0.389 -0.735 1.00 0.00 C ATOM 3 C CYS A 1 1.009 -0.783 -1.830 1.00 0.00 C ATOM 4 O CYS A 1 0.543 -1.904 -1.891 1.00 0.00 O ATOM 5 CB CYS A 1 2.917 -1.581 -0.470 1.00 0.00 C ATOM 6 SG CYS A 1 3.589 -2.416 -1.930 1.00 0.00 S ATOM 0 H1 CYS A 1 1.650 0.958 0.807 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.266 0.120 0.293 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.431 -0.668 1.244 1.00 0.00 H new ATOM 0 HA CYS A 1 2.597 0.463 -1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.751 -1.240 0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.366 -2.314 0.120 1.00 0.00 H new ATOM 13 N ALA A 2 0.710 0.170 -2.667 1.00 0.00 N ATOM 14 CA ALA A 2 -0.233 -0.048 -3.799 1.00 0.00 C ATOM 15 C ALA A 2 0.546 0.362 -5.050 1.00 0.00 C ATOM 16 O ALA A 2 1.630 0.909 -4.938 1.00 0.00 O ATOM 17 CB ALA A 2 -1.462 0.847 -3.615 1.00 0.00 C ATOM 0 H ALA A 2 1.090 1.115 -2.612 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.584 -1.078 -3.863 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.154 0.689 -4.442 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.956 0.598 -2.676 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.152 1.892 -3.596 1.00 0.00 H new ATOM 23 N LYS A 3 -0.026 0.093 -6.194 1.00 0.00 N ATOM 24 CA LYS A 3 0.638 0.446 -7.479 1.00 0.00 C ATOM 25 C LYS A 3 -0.264 1.393 -8.274 1.00 0.00 C ATOM 26 O LYS A 3 -1.478 1.357 -8.183 1.00 0.00 O ATOM 27 CB LYS A 3 0.896 -0.827 -8.311 1.00 0.00 C ATOM 28 CG LYS A 3 1.981 -1.706 -7.642 1.00 0.00 C ATOM 29 CD LYS A 3 2.373 -2.829 -8.638 1.00 0.00 C ATOM 30 CE LYS A 3 3.512 -3.682 -8.041 1.00 0.00 C ATOM 31 NZ LYS A 3 3.905 -4.750 -9.018 1.00 0.00 N ATOM 0 H LYS A 3 -0.934 -0.361 -6.292 1.00 0.00 H new ATOM 0 HA LYS A 3 1.590 0.932 -7.264 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.029 -1.395 -8.412 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.213 -0.552 -9.317 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.853 -1.104 -7.384 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.604 -2.135 -6.714 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.508 -3.458 -8.850 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.691 -2.393 -9.585 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.371 -3.051 -7.811 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.189 -4.134 -7.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.673 -5.324 -8.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.085 -5.358 -9.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.230 -4.309 -9.902 1.00 0.00 H new ATOM 45 N LYS A 4 0.404 2.207 -9.043 1.00 0.00 N ATOM 46 CA LYS A 4 -0.276 3.215 -9.904 1.00 0.00 C ATOM 47 C LYS A 4 -1.301 2.452 -10.768 1.00 0.00 C ATOM 48 O LYS A 4 -0.888 1.569 -11.503 1.00 0.00 O ATOM 49 CB LYS A 4 0.815 3.901 -10.767 1.00 0.00 C ATOM 50 CG LYS A 4 1.885 4.537 -9.823 1.00 0.00 C ATOM 51 CD LYS A 4 3.069 5.155 -10.588 1.00 0.00 C ATOM 52 CE LYS A 4 4.027 4.074 -11.122 1.00 0.00 C ATOM 53 NZ LYS A 4 5.222 4.737 -11.723 1.00 0.00 N ATOM 0 H LYS A 4 1.422 2.215 -9.112 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.799 3.984 -9.336 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.283 3.174 -11.430 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.368 4.668 -11.400 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.412 5.307 -9.213 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.259 3.774 -9.140 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.694 5.752 -11.419 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.614 5.832 -9.930 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.332 3.409 -10.314 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.523 3.459 -11.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.054 4.124 -11.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.054 4.904 -12.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.392 5.645 -11.246 1.00 0.00 H new ATOM 67 N ARG A 5 -2.559 2.820 -10.648 1.00 0.00 N ATOM 68 CA ARG A 5 -3.748 2.224 -11.380 1.00 0.00 C ATOM 69 C ARG A 5 -4.856 2.083 -10.334 1.00 0.00 C ATOM 70 O ARG A 5 -5.981 2.463 -10.588 1.00 0.00 O ATOM 71 CB ARG A 5 -3.375 0.847 -11.983 1.00 0.00 C ATOM 72 CG ARG A 5 -4.530 0.089 -12.651 1.00 0.00 C ATOM 73 CD ARG A 5 -3.942 -0.706 -13.852 1.00 0.00 C ATOM 74 NE ARG A 5 -2.583 -1.256 -13.488 1.00 0.00 N ATOM 75 CZ ARG A 5 -1.545 -0.896 -14.191 1.00 0.00 C ATOM 76 NH1 ARG A 5 -1.405 -1.415 -15.374 1.00 0.00 N ATOM 77 NH2 ARG A 5 -0.710 -0.042 -13.678 1.00 0.00 N ATOM 0 H ARG A 5 -2.835 3.574 -10.019 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.069 2.853 -12.210 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.584 0.993 -12.719 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.962 0.222 -11.191 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.005 -0.587 -11.940 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.297 0.784 -12.991 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.613 -1.521 -14.123 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.860 -0.057 -14.724 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.479 -1.900 -12.704 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.095 -2.080 -15.724 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.606 -1.157 -15.953 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.873 0.333 -12.743 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.109 0.254 -14.210 1.00 0.00 H new ATOM 91 N ASN A 6 -4.527 1.551 -9.188 1.00 0.00 N ATOM 92 CA ASN A 6 -5.565 1.400 -8.105 1.00 0.00 C ATOM 93 C ASN A 6 -5.142 2.586 -7.293 1.00 0.00 C ATOM 94 O ASN A 6 -3.970 2.744 -7.006 1.00 0.00 O ATOM 95 CB ASN A 6 -5.391 0.105 -7.273 1.00 0.00 C ATOM 96 CG ASN A 6 -6.056 -1.072 -7.994 1.00 0.00 C ATOM 97 OD1 ASN A 6 -7.233 -1.062 -8.289 1.00 0.00 O ATOM 98 ND2 ASN A 6 -5.356 -2.122 -8.305 1.00 0.00 N ATOM 0 H ASN A 6 -3.595 1.214 -8.948 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.598 1.347 -8.449 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.331 -0.101 -7.123 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.834 0.235 -6.285 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.799 -2.907 -8.783 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -4.364 -2.161 -8.071 1.00 0.00 H new ATOM 105 N TRP A 7 -6.092 3.400 -6.932 1.00 0.00 N ATOM 106 CA TRP A 7 -5.668 4.567 -6.149 1.00 0.00 C ATOM 107 C TRP A 7 -5.623 4.300 -4.664 1.00 0.00 C ATOM 108 O TRP A 7 -5.971 3.246 -4.170 1.00 0.00 O ATOM 109 CB TRP A 7 -6.603 5.755 -6.437 1.00 0.00 C ATOM 110 CG TRP A 7 -8.043 5.742 -5.966 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.500 5.355 -4.750 1.00 0.00 C ATOM 112 CD2 TRP A 7 -9.138 6.223 -6.642 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.783 5.573 -4.620 1.00 0.00 N ATOM 114 CE2 TRP A 7 -10.187 6.090 -5.747 1.00 0.00 C ATOM 115 CE3 TRP A 7 -9.368 6.763 -7.904 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -11.462 6.492 -6.098 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.651 7.169 -8.264 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.705 7.034 -7.360 1.00 0.00 C ATOM 0 H TRP A 7 -7.088 3.311 -7.135 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.650 4.802 -6.458 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -6.135 6.642 -6.010 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.621 5.893 -7.518 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.879 4.919 -3.981 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -10.355 5.377 -3.799 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.552 6.867 -8.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -12.273 6.386 -5.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.830 7.588 -9.243 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.701 7.347 -7.635 1.00 0.00 H new ATOM 129 N CYS A 8 -5.180 5.329 -4.022 1.00 0.00 N ATOM 130 CA CYS A 8 -5.022 5.351 -2.551 1.00 0.00 C ATOM 131 C CYS A 8 -6.007 6.318 -1.892 1.00 0.00 C ATOM 132 O CYS A 8 -6.297 6.210 -0.718 1.00 0.00 O ATOM 133 CB CYS A 8 -3.575 5.724 -2.377 1.00 0.00 C ATOM 134 SG CYS A 8 -2.992 6.824 -3.693 1.00 0.00 S ATOM 0 H CYS A 8 -4.907 6.199 -4.479 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.253 4.405 -2.061 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.440 6.211 -1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.967 4.820 -2.365 1.00 0.00 H new ATOM 139 N GLY A 9 -6.493 7.260 -2.653 1.00 0.00 N ATOM 140 CA GLY A 9 -7.459 8.252 -2.097 1.00 0.00 C ATOM 141 C GLY A 9 -6.564 9.385 -1.595 1.00 0.00 C ATOM 142 O GLY A 9 -6.656 10.534 -1.985 1.00 0.00 O ATOM 0 H GLY A 9 -6.263 7.386 -3.639 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.158 8.600 -2.858 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.054 7.824 -1.290 1.00 0.00 H new ATOM 146 N LYS A 10 -5.705 8.973 -0.712 1.00 0.00 N ATOM 147 CA LYS A 10 -4.713 9.860 -0.056 1.00 0.00 C ATOM 148 C LYS A 10 -3.397 9.119 -0.035 1.00 0.00 C ATOM 149 O LYS A 10 -3.353 7.916 -0.173 1.00 0.00 O ATOM 150 CB LYS A 10 -5.197 10.155 1.363 1.00 0.00 C ATOM 151 CG LYS A 10 -5.389 8.778 2.036 1.00 0.00 C ATOM 152 CD LYS A 10 -5.594 8.866 3.523 1.00 0.00 C ATOM 153 CE LYS A 10 -6.873 9.482 4.062 1.00 0.00 C ATOM 154 NZ LYS A 10 -6.844 9.300 5.551 1.00 0.00 N ATOM 0 H LYS A 10 -5.649 8.003 -0.403 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.592 10.806 -0.584 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.470 10.758 1.907 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.131 10.717 1.349 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.247 8.278 1.587 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.516 8.157 1.833 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.523 7.855 3.924 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.759 9.432 3.936 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.933 10.539 3.802 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.748 8.997 3.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.580 9.891 5.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.020 8.301 5.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.912 9.581 5.917 1.00 0.00 H new ATOM 168 N ASN A 11 -2.353 9.860 0.166 1.00 0.00 N ATOM 169 CA ASN A 11 -0.989 9.254 0.205 1.00 0.00 C ATOM 170 C ASN A 11 -0.721 8.456 1.495 1.00 0.00 C ATOM 171 O ASN A 11 0.319 8.634 2.109 1.00 0.00 O ATOM 172 CB ASN A 11 0.036 10.371 0.097 1.00 0.00 C ATOM 173 CG ASN A 11 -0.401 11.407 1.132 1.00 0.00 C ATOM 174 OD1 ASN A 11 -1.215 12.257 0.826 1.00 0.00 O ATOM 175 ND2 ASN A 11 0.047 11.406 2.348 1.00 0.00 N ATOM 0 H ASN A 11 -2.379 10.870 0.307 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.916 8.554 -0.627 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.042 10.006 0.304 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.052 10.797 -0.906 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.284 12.104 3.014 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.731 10.707 2.639 1.00 0.00 H new ATOM 182 N GLU A 12 -1.652 7.612 1.865 1.00 0.00 N ATOM 183 CA GLU A 12 -1.430 6.804 3.105 1.00 0.00 C ATOM 184 C GLU A 12 -0.989 5.386 2.760 1.00 0.00 C ATOM 185 O GLU A 12 -0.048 4.919 3.367 1.00 0.00 O ATOM 186 CB GLU A 12 -2.727 6.728 3.971 1.00 0.00 C ATOM 187 CG GLU A 12 -2.785 8.006 4.842 1.00 0.00 C ATOM 188 CD GLU A 12 -4.012 8.077 5.770 1.00 0.00 C ATOM 189 OE1 GLU A 12 -4.791 7.149 5.889 1.00 0.00 O ATOM 190 OE2 GLU A 12 -4.179 9.125 6.363 1.00 0.00 O ATOM 0 H GLU A 12 -2.533 7.449 1.378 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.646 7.303 3.674 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.609 6.659 3.334 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.716 5.837 4.599 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -1.881 8.062 5.448 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.785 8.879 4.189 1.00 0.00 H new ATOM 197 N ASP A 13 -1.635 4.723 1.831 1.00 0.00 N ATOM 198 CA ASP A 13 -1.196 3.320 1.498 1.00 0.00 C ATOM 199 C ASP A 13 -0.638 3.069 0.074 1.00 0.00 C ATOM 200 O ASP A 13 -1.245 2.420 -0.758 1.00 0.00 O ATOM 201 CB ASP A 13 -2.385 2.327 1.729 1.00 0.00 C ATOM 202 CG ASP A 13 -1.875 0.870 1.662 1.00 0.00 C ATOM 203 OD1 ASP A 13 -0.687 0.653 1.845 1.00 0.00 O ATOM 204 OD2 ASP A 13 -2.700 0.012 1.433 1.00 0.00 O ATOM 0 H ASP A 13 -2.429 5.077 1.297 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.353 3.155 2.170 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.845 2.516 2.699 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.155 2.487 0.975 1.00 0.00 H new ATOM 209 N CYS A 14 0.527 3.591 -0.195 1.00 0.00 N ATOM 210 CA CYS A 14 1.152 3.390 -1.544 1.00 0.00 C ATOM 211 C CYS A 14 2.499 2.715 -1.356 1.00 0.00 C ATOM 212 O CYS A 14 3.036 2.668 -0.266 1.00 0.00 O ATOM 213 CB CYS A 14 1.330 4.752 -2.249 1.00 0.00 C ATOM 214 SG CYS A 14 -0.027 5.344 -3.291 1.00 0.00 S ATOM 0 H CYS A 14 1.077 4.149 0.458 1.00 0.00 H new ATOM 0 HA CYS A 14 0.510 2.764 -2.164 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.517 5.504 -1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.227 4.696 -2.866 1.00 0.00 H new ATOM 219 N CYS A 15 3.003 2.184 -2.438 1.00 0.00 N ATOM 220 CA CYS A 15 4.323 1.490 -2.405 1.00 0.00 C ATOM 221 C CYS A 15 5.238 2.531 -3.037 1.00 0.00 C ATOM 222 O CYS A 15 5.445 2.550 -4.234 1.00 0.00 O ATOM 223 CB CYS A 15 4.208 0.206 -3.238 1.00 0.00 C ATOM 224 SG CYS A 15 5.091 -1.226 -2.571 1.00 0.00 S ATOM 0 H CYS A 15 2.552 2.202 -3.352 1.00 0.00 H new ATOM 0 HA CYS A 15 4.682 1.178 -1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.153 -0.051 -3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.582 0.408 -4.242 1.00 0.00 H new ATOM 229 N CYS A 16 5.739 3.363 -2.162 1.00 0.00 N ATOM 230 CA CYS A 16 6.653 4.480 -2.544 1.00 0.00 C ATOM 231 C CYS A 16 7.702 4.206 -3.639 1.00 0.00 C ATOM 232 O CYS A 16 8.092 3.086 -3.886 1.00 0.00 O ATOM 233 CB CYS A 16 7.315 4.949 -1.226 1.00 0.00 C ATOM 234 SG CYS A 16 7.758 3.681 -0.014 1.00 0.00 S ATOM 0 H CYS A 16 5.544 3.311 -1.162 1.00 0.00 H new ATOM 0 HA CYS A 16 6.045 5.243 -3.030 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.220 5.500 -1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.639 5.654 -0.743 1.00 0.00 H new ATOM 239 N PRO A 17 8.132 5.268 -4.281 1.00 0.00 N ATOM 240 CA PRO A 17 7.771 6.689 -4.035 1.00 0.00 C ATOM 241 C PRO A 17 6.640 7.190 -4.939 1.00 0.00 C ATOM 242 O PRO A 17 6.829 7.578 -6.070 1.00 0.00 O ATOM 243 CB PRO A 17 9.091 7.398 -4.218 1.00 0.00 C ATOM 244 CG PRO A 17 9.581 6.734 -5.534 1.00 0.00 C ATOM 245 CD PRO A 17 9.111 5.249 -5.406 1.00 0.00 C ATOM 0 HA PRO A 17 7.344 6.868 -3.048 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.973 8.477 -4.316 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.774 7.226 -3.386 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.147 7.216 -6.410 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.664 6.802 -5.636 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.650 4.897 -6.329 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.948 4.584 -5.194 1.00 0.00 H new ATOM 253 N MET A 18 5.474 7.145 -4.372 1.00 0.00 N ATOM 254 CA MET A 18 4.223 7.575 -5.037 1.00 0.00 C ATOM 255 C MET A 18 3.457 8.363 -4.007 1.00 0.00 C ATOM 256 O MET A 18 3.577 8.105 -2.823 1.00 0.00 O ATOM 257 CB MET A 18 3.359 6.393 -5.427 1.00 0.00 C ATOM 258 CG MET A 18 3.316 6.172 -6.947 1.00 0.00 C ATOM 259 SD MET A 18 4.339 4.868 -7.656 1.00 0.00 S ATOM 260 CE MET A 18 3.595 3.653 -6.566 1.00 0.00 C ATOM 0 H MET A 18 5.333 6.808 -3.420 1.00 0.00 H new ATOM 0 HA MET A 18 4.464 8.139 -5.938 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.739 5.494 -4.943 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.346 6.550 -5.057 1.00 0.00 H new ATOM 0 HG2 MET A 18 2.281 5.969 -7.223 1.00 0.00 H new ATOM 0 HG3 MET A 18 3.595 7.110 -7.426 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.941 2.657 -6.841 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.881 3.865 -5.536 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.510 3.698 -6.658 1.00 0.00 H new ATOM 270 N LYS A 19 2.700 9.282 -4.513 1.00 0.00 N ATOM 271 CA LYS A 19 1.867 10.137 -3.598 1.00 0.00 C ATOM 272 C LYS A 19 0.444 9.968 -4.163 1.00 0.00 C ATOM 273 O LYS A 19 0.341 9.613 -5.329 1.00 0.00 O ATOM 274 CB LYS A 19 2.409 11.597 -3.703 1.00 0.00 C ATOM 275 CG LYS A 19 2.022 12.490 -2.481 1.00 0.00 C ATOM 276 CD LYS A 19 0.556 12.999 -2.526 1.00 0.00 C ATOM 277 CE LYS A 19 0.255 13.859 -1.275 1.00 0.00 C ATOM 278 NZ LYS A 19 -1.225 14.036 -1.109 1.00 0.00 N ATOM 0 H LYS A 19 2.612 9.488 -5.508 1.00 0.00 H new ATOM 0 HA LYS A 19 1.890 9.876 -2.540 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.495 11.568 -3.794 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.025 12.055 -4.615 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.173 11.922 -1.563 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.695 13.347 -2.440 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.394 13.587 -3.429 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.130 12.153 -2.569 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.673 13.382 -0.388 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.736 14.832 -1.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.424 15.000 -0.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.698 13.882 -2.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.581 13.349 -0.415 1.00 0.00 H new ATOM 292 N CYS A 20 -0.621 10.188 -3.422 1.00 0.00 N ATOM 293 CA CYS A 20 -1.922 9.992 -4.104 1.00 0.00 C ATOM 294 C CYS A 20 -2.152 11.308 -4.856 1.00 0.00 C ATOM 295 O CYS A 20 -1.766 12.364 -4.382 1.00 0.00 O ATOM 296 CB CYS A 20 -2.968 9.717 -3.056 1.00 0.00 C ATOM 297 SG CYS A 20 -4.156 8.479 -3.624 1.00 0.00 S ATOM 0 H CYS A 20 -0.643 10.475 -2.443 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.957 9.151 -4.797 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.487 9.370 -2.141 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.492 10.641 -2.810 1.00 0.00 H new ATOM 302 N ILE A 21 -2.774 11.178 -5.990 1.00 0.00 N ATOM 303 CA ILE A 21 -3.079 12.316 -6.890 1.00 0.00 C ATOM 304 C ILE A 21 -4.495 12.672 -7.050 1.00 0.00 C ATOM 305 O ILE A 21 -5.361 11.906 -6.717 1.00 0.00 O ATOM 306 CB ILE A 21 -2.396 11.953 -8.221 1.00 0.00 C ATOM 307 CG1 ILE A 21 -0.909 12.087 -7.988 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.791 12.795 -9.440 1.00 0.00 C ATOM 309 CD1 ILE A 21 -0.546 13.481 -7.459 1.00 0.00 C ATOM 0 H ILE A 21 -3.099 10.279 -6.345 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.698 13.236 -6.447 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.722 10.945 -8.479 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.582 11.330 -7.276 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.375 11.900 -8.920 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.245 12.445 -10.316 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.862 12.698 -9.617 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.547 13.841 -9.254 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.531 13.542 -7.303 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.851 14.236 -8.184 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.060 13.657 -6.514 1.00 0.00 H new ATOM 321 N TYR A 22 -4.647 13.852 -7.582 1.00 0.00 N ATOM 322 CA TYR A 22 -5.981 14.438 -7.809 1.00 0.00 C ATOM 323 C TYR A 22 -6.218 14.996 -9.211 1.00 0.00 C ATOM 324 O TYR A 22 -5.306 15.197 -9.990 1.00 0.00 O ATOM 325 CB TYR A 22 -6.044 15.477 -6.680 1.00 0.00 C ATOM 326 CG TYR A 22 -5.728 14.698 -5.389 1.00 0.00 C ATOM 327 CD1 TYR A 22 -6.638 13.850 -4.801 1.00 0.00 C ATOM 328 CD2 TYR A 22 -4.465 14.808 -4.843 1.00 0.00 C ATOM 329 CE1 TYR A 22 -6.281 13.126 -3.689 1.00 0.00 C ATOM 330 CE2 TYR A 22 -4.106 14.084 -3.733 1.00 0.00 C ATOM 331 CZ TYR A 22 -5.016 13.234 -3.142 1.00 0.00 C ATOM 332 OH TYR A 22 -4.693 12.501 -2.020 1.00 0.00 O ATOM 0 H TYR A 22 -3.872 14.447 -7.875 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.787 13.705 -7.776 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.322 16.278 -6.842 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.029 15.941 -6.628 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.632 13.754 -5.213 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.747 15.475 -5.297 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.001 12.461 -3.235 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.111 14.180 -3.323 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.353 11.788 -1.894 1.00 0.00 H new ATOM 342 N ALA A 23 -7.482 15.221 -9.447 1.00 0.00 N ATOM 343 CA ALA A 23 -7.973 15.769 -10.741 1.00 0.00 C ATOM 344 C ALA A 23 -8.849 16.983 -10.385 1.00 0.00 C ATOM 345 O ALA A 23 -8.318 18.039 -10.119 1.00 0.00 O ATOM 346 CB ALA A 23 -8.761 14.647 -11.447 1.00 0.00 C ATOM 0 H ALA A 23 -8.221 15.040 -8.768 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.182 16.092 -11.418 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.138 15.013 -12.402 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.105 13.794 -11.618 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.598 14.341 -10.820 1.00 0.00 H new ATOM 352 N TRP A 24 -10.153 16.831 -10.378 1.00 0.00 N ATOM 353 CA TRP A 24 -11.040 17.996 -10.032 1.00 0.00 C ATOM 354 C TRP A 24 -12.116 17.626 -8.981 1.00 0.00 C ATOM 355 O TRP A 24 -12.220 18.277 -7.961 1.00 0.00 O ATOM 356 CB TRP A 24 -11.691 18.529 -11.363 1.00 0.00 C ATOM 357 CG TRP A 24 -12.866 17.670 -11.829 1.00 0.00 C ATOM 358 CD1 TRP A 24 -12.928 16.620 -12.710 1.00 0.00 C ATOM 359 CD2 TRP A 24 -14.139 17.824 -11.372 1.00 0.00 C ATOM 360 NE1 TRP A 24 -14.149 16.147 -12.799 1.00 0.00 N ATOM 361 CE2 TRP A 24 -14.910 16.856 -11.997 1.00 0.00 C ATOM 362 CE3 TRP A 24 -14.685 18.715 -10.462 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -16.269 16.788 -11.692 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -16.033 18.644 -10.161 1.00 0.00 C ATOM 365 CH2 TRP A 24 -16.832 17.680 -10.775 1.00 0.00 C ATOM 0 H TRP A 24 -10.640 15.961 -10.594 1.00 0.00 H new ATOM 0 HA TRP A 24 -10.438 18.779 -9.571 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -12.032 19.553 -11.211 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.934 18.558 -12.147 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.082 16.233 -13.259 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.452 15.369 -13.385 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -14.062 19.460 -9.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -16.890 16.042 -12.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -16.466 19.334 -9.452 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -17.885 17.623 -10.542 1.00 0.00 H new ATOM 376 N TYR A 25 -12.883 16.604 -9.265 1.00 0.00 N ATOM 377 CA TYR A 25 -13.971 16.124 -8.348 1.00 0.00 C ATOM 378 C TYR A 25 -13.566 15.983 -6.867 1.00 0.00 C ATOM 379 O TYR A 25 -14.371 16.235 -5.993 1.00 0.00 O ATOM 380 CB TYR A 25 -14.510 14.755 -8.864 1.00 0.00 C ATOM 381 CG TYR A 25 -13.358 13.790 -9.162 1.00 0.00 C ATOM 382 CD1 TYR A 25 -12.723 13.804 -10.388 1.00 0.00 C ATOM 383 CD2 TYR A 25 -12.933 12.906 -8.196 1.00 0.00 C ATOM 384 CE1 TYR A 25 -11.676 12.945 -10.637 1.00 0.00 C ATOM 385 CE2 TYR A 25 -11.887 12.048 -8.445 1.00 0.00 C ATOM 386 CZ TYR A 25 -11.253 12.064 -9.667 1.00 0.00 C ATOM 387 OH TYR A 25 -10.199 11.215 -9.916 1.00 0.00 O ATOM 0 H TYR A 25 -12.799 16.062 -10.125 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.737 16.900 -8.371 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -15.173 14.316 -8.118 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -15.102 14.910 -9.766 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -13.049 14.491 -11.155 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.425 12.886 -7.235 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.184 12.962 -11.598 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.562 11.359 -7.679 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.031 10.662 -9.125 1.00 0.00 H new ATOM 397 N ASN A 26 -12.339 15.577 -6.637 1.00 0.00 N ATOM 398 CA ASN A 26 -11.799 15.388 -5.239 1.00 0.00 C ATOM 399 C ASN A 26 -12.539 14.247 -4.518 1.00 0.00 C ATOM 400 O ASN A 26 -13.365 13.597 -5.126 1.00 0.00 O ATOM 401 CB ASN A 26 -11.944 16.736 -4.441 1.00 0.00 C ATOM 402 CG ASN A 26 -10.761 17.644 -4.779 1.00 0.00 C ATOM 403 OD1 ASN A 26 -9.696 17.516 -4.214 1.00 0.00 O ATOM 404 ND2 ASN A 26 -10.863 18.565 -5.685 1.00 0.00 N ATOM 0 H ASN A 26 -11.668 15.362 -7.375 1.00 0.00 H new ATOM 0 HA ASN A 26 -10.745 15.115 -5.296 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -12.882 17.228 -4.700 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -11.973 16.538 -3.370 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.061 19.156 -5.904 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.745 18.699 -6.179 1.00 0.00 H new ATOM 411 N GLN A 27 -12.203 14.032 -3.266 1.00 0.00 N ATOM 412 CA GLN A 27 -12.793 12.970 -2.356 1.00 0.00 C ATOM 413 C GLN A 27 -11.825 11.787 -2.368 1.00 0.00 C ATOM 414 O GLN A 27 -11.497 11.202 -1.351 1.00 0.00 O ATOM 415 CB GLN A 27 -14.205 12.464 -2.835 1.00 0.00 C ATOM 416 CG GLN A 27 -15.211 13.644 -2.836 1.00 0.00 C ATOM 417 CD GLN A 27 -16.576 13.153 -3.335 1.00 0.00 C ATOM 418 OE1 GLN A 27 -17.125 12.190 -2.842 1.00 0.00 O ATOM 419 NE2 GLN A 27 -17.165 13.781 -4.309 1.00 0.00 N ATOM 0 H GLN A 27 -11.489 14.591 -2.799 1.00 0.00 H new ATOM 0 HA GLN A 27 -12.929 13.401 -1.364 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.129 12.038 -3.835 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.560 11.671 -2.177 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -15.306 14.056 -1.831 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -14.845 14.447 -3.476 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -16.719 14.593 -4.736 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -18.073 13.462 -4.646 1.00 0.00 H new ATOM 428 N GLN A 28 -11.409 11.476 -3.565 1.00 0.00 N ATOM 429 CA GLN A 28 -10.455 10.354 -3.789 1.00 0.00 C ATOM 430 C GLN A 28 -9.234 10.886 -4.533 1.00 0.00 C ATOM 431 O GLN A 28 -9.179 12.057 -4.860 1.00 0.00 O ATOM 432 CB GLN A 28 -11.184 9.261 -4.591 1.00 0.00 C ATOM 433 CG GLN A 28 -12.279 8.652 -3.672 1.00 0.00 C ATOM 434 CD GLN A 28 -11.587 7.875 -2.546 1.00 0.00 C ATOM 435 OE1 GLN A 28 -11.156 6.752 -2.722 1.00 0.00 O ATOM 436 NE2 GLN A 28 -11.438 8.430 -1.382 1.00 0.00 N ATOM 0 H GLN A 28 -11.697 11.963 -4.414 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.111 9.924 -2.848 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -11.631 9.682 -5.492 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.483 8.491 -4.913 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.908 9.440 -3.258 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.930 7.991 -4.244 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.793 9.372 -1.217 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -10.965 7.924 -0.633 1.00 0.00 H new ATOM 445 N GLY A 29 -8.297 10.009 -4.776 1.00 0.00 N ATOM 446 CA GLY A 29 -7.048 10.398 -5.487 1.00 0.00 C ATOM 447 C GLY A 29 -6.466 9.246 -6.305 1.00 0.00 C ATOM 448 O GLY A 29 -7.194 8.344 -6.633 1.00 0.00 O ATOM 0 H GLY A 29 -8.346 9.026 -4.508 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.255 11.241 -6.146 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.309 10.735 -4.761 1.00 0.00 H new ATOM 452 N SER A 30 -5.199 9.285 -6.646 1.00 0.00 N ATOM 453 CA SER A 30 -4.552 8.168 -7.448 1.00 0.00 C ATOM 454 C SER A 30 -3.101 7.897 -7.061 1.00 0.00 C ATOM 455 O SER A 30 -2.370 8.836 -6.860 1.00 0.00 O ATOM 456 CB SER A 30 -4.630 8.535 -8.926 1.00 0.00 C ATOM 457 OG SER A 30 -3.664 7.746 -9.617 1.00 0.00 O ATOM 0 H SER A 30 -4.568 10.049 -6.404 1.00 0.00 H new ATOM 0 HA SER A 30 -5.098 7.249 -7.232 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.630 8.344 -9.316 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.430 9.597 -9.068 1.00 0.00 H new ATOM 0 HG SER A 30 -3.691 7.959 -10.573 1.00 0.00 H new ATOM 463 N CYS A 31 -2.638 6.677 -6.986 1.00 0.00 N ATOM 464 CA CYS A 31 -1.205 6.521 -6.591 1.00 0.00 C ATOM 465 C CYS A 31 -0.413 6.928 -7.840 1.00 0.00 C ATOM 466 O CYS A 31 -0.524 6.268 -8.856 1.00 0.00 O ATOM 467 CB CYS A 31 -0.930 5.044 -6.210 1.00 0.00 C ATOM 468 SG CYS A 31 0.511 4.755 -5.149 1.00 0.00 S ATOM 0 H CYS A 31 -3.158 5.819 -7.171 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.930 7.126 -5.727 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.812 4.648 -5.707 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.802 4.470 -7.128 1.00 0.00 H new ATOM 473 N GLN A 32 0.340 7.999 -7.745 1.00 0.00 N ATOM 474 CA GLN A 32 1.150 8.467 -8.913 1.00 0.00 C ATOM 475 C GLN A 32 2.538 8.790 -8.448 1.00 0.00 C ATOM 476 O GLN A 32 2.747 9.281 -7.350 1.00 0.00 O ATOM 477 CB GLN A 32 0.494 9.696 -9.510 1.00 0.00 C ATOM 478 CG GLN A 32 1.013 10.020 -10.934 1.00 0.00 C ATOM 479 CD GLN A 32 0.789 8.811 -11.854 1.00 0.00 C ATOM 480 OE1 GLN A 32 1.697 8.036 -12.090 1.00 0.00 O ATOM 481 NE2 GLN A 32 -0.391 8.623 -12.373 1.00 0.00 N ATOM 0 H GLN A 32 0.428 8.571 -6.905 1.00 0.00 H new ATOM 0 HA GLN A 32 1.203 7.688 -9.674 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.585 9.545 -9.547 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.674 10.551 -8.859 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.494 10.892 -11.331 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.073 10.270 -10.897 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.147 9.277 -12.171 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.559 7.822 -12.982 1.00 0.00 H new ATOM 490 N THR A 33 3.471 8.516 -9.314 1.00 0.00 N ATOM 491 CA THR A 33 4.871 8.786 -8.943 1.00 0.00 C ATOM 492 C THR A 33 5.211 10.248 -9.097 1.00 0.00 C ATOM 493 O THR A 33 6.070 10.617 -9.878 1.00 0.00 O ATOM 494 CB THR A 33 5.838 7.984 -9.848 1.00 0.00 C ATOM 495 OG1 THR A 33 5.092 7.365 -10.902 1.00 0.00 O ATOM 496 CG2 THR A 33 6.452 6.967 -9.014 1.00 0.00 C ATOM 0 H THR A 33 3.323 8.124 -10.244 1.00 0.00 H new ATOM 0 HA THR A 33 4.983 8.489 -7.900 1.00 0.00 H new ATOM 0 HB THR A 33 6.596 8.629 -10.292 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.605 7.410 -11.736 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.144 6.375 -9.612 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.994 7.444 -8.198 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.679 6.317 -8.604 1.00 0.00 H new ATOM 504 N THR A 34 4.534 11.088 -8.376 1.00 0.00 N ATOM 505 CA THR A 34 4.903 12.511 -8.551 1.00 0.00 C ATOM 506 C THR A 34 4.779 13.329 -7.310 1.00 0.00 C ATOM 507 O THR A 34 4.410 12.796 -6.287 1.00 0.00 O ATOM 508 CB THR A 34 4.027 13.060 -9.725 1.00 0.00 C ATOM 509 OG1 THR A 34 4.322 14.447 -9.883 1.00 0.00 O ATOM 510 CG2 THR A 34 2.557 12.995 -9.312 1.00 0.00 C ATOM 0 H THR A 34 3.788 10.873 -7.714 1.00 0.00 H new ATOM 0 HA THR A 34 5.964 12.584 -8.789 1.00 0.00 H new ATOM 0 HB THR A 34 4.221 12.484 -10.630 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.785 14.814 -10.616 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.934 13.375 -10.122 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.284 11.961 -9.099 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.402 13.602 -8.420 1.00 0.00 H new ATOM 518 N ILE A 35 5.124 14.576 -7.491 1.00 0.00 N ATOM 519 CA ILE A 35 5.142 15.688 -6.492 1.00 0.00 C ATOM 520 C ILE A 35 6.400 15.400 -5.652 1.00 0.00 C ATOM 521 O ILE A 35 7.299 16.206 -5.524 1.00 0.00 O ATOM 522 CB ILE A 35 3.766 15.663 -5.667 1.00 0.00 C ATOM 523 CG1 ILE A 35 3.304 17.118 -5.331 1.00 0.00 C ATOM 524 CG2 ILE A 35 3.804 14.873 -4.345 1.00 0.00 C ATOM 525 CD1 ILE A 35 4.311 17.863 -4.412 1.00 0.00 C ATOM 0 H ILE A 35 5.431 14.900 -8.408 1.00 0.00 H new ATOM 0 HA ILE A 35 5.198 16.694 -6.908 1.00 0.00 H new ATOM 0 HB ILE A 35 3.070 15.149 -6.330 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.178 17.679 -6.257 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.329 17.083 -4.844 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.826 14.918 -3.866 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.060 13.833 -4.550 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.553 15.308 -3.683 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.943 18.869 -4.209 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.418 17.319 -3.473 1.00 0.00 H new ATOM 0 HD13 ILE A 35 5.280 17.924 -4.908 1.00 0.00 H new ATOM 537 N THR A 36 6.382 14.216 -5.116 1.00 0.00 N ATOM 538 CA THR A 36 7.468 13.667 -4.258 1.00 0.00 C ATOM 539 C THR A 36 7.686 12.214 -4.647 1.00 0.00 C ATOM 540 O THR A 36 8.502 11.543 -4.050 1.00 0.00 O ATOM 541 CB THR A 36 7.066 13.743 -2.766 1.00 0.00 C ATOM 542 OG1 THR A 36 5.742 13.223 -2.731 1.00 0.00 O ATOM 543 CG2 THR A 36 7.016 15.184 -2.213 1.00 0.00 C ATOM 0 H THR A 36 5.607 13.565 -5.247 1.00 0.00 H new ATOM 0 HA THR A 36 8.380 14.247 -4.401 1.00 0.00 H new ATOM 0 HB THR A 36 7.796 13.204 -2.162 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.410 13.235 -1.809 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.727 15.161 -1.162 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.999 15.645 -2.309 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.286 15.765 -2.777 1.00 0.00 H new ATOM 551 N GLY A 37 6.992 11.729 -5.643 1.00 0.00 N ATOM 552 CA GLY A 37 7.199 10.303 -6.018 1.00 0.00 C ATOM 553 C GLY A 37 8.406 10.102 -6.896 1.00 0.00 C ATOM 554 O GLY A 37 8.347 9.502 -7.949 1.00 0.00 O ATOM 0 H GLY A 37 6.309 12.243 -6.199 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.310 9.706 -5.113 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.313 9.935 -6.536 1.00 0.00 H new ATOM 558 N LEU A 38 9.491 10.625 -6.414 1.00 0.00 N ATOM 559 CA LEU A 38 10.762 10.516 -7.158 1.00 0.00 C ATOM 560 C LEU A 38 11.889 10.714 -6.161 1.00 0.00 C ATOM 561 O LEU A 38 12.723 9.850 -5.985 1.00 0.00 O ATOM 562 CB LEU A 38 10.702 11.592 -8.270 1.00 0.00 C ATOM 563 CG LEU A 38 11.962 11.594 -9.185 1.00 0.00 C ATOM 564 CD1 LEU A 38 11.578 12.288 -10.511 1.00 0.00 C ATOM 565 CD2 LEU A 38 13.121 12.412 -8.558 1.00 0.00 C ATOM 0 H LEU A 38 9.550 11.127 -5.528 1.00 0.00 H new ATOM 0 HA LEU A 38 10.931 9.550 -7.634 1.00 0.00 H new ATOM 0 HB2 LEU A 38 9.816 11.425 -8.882 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.592 12.575 -7.811 1.00 0.00 H new ATOM 0 HG LEU A 38 12.290 10.564 -9.326 1.00 0.00 H new ATOM 0 HD11 LEU A 38 12.442 12.306 -11.176 1.00 0.00 H new ATOM 0 HD12 LEU A 38 10.765 11.739 -10.987 1.00 0.00 H new ATOM 0 HD13 LEU A 38 11.256 13.309 -10.307 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.983 12.391 -9.224 1.00 0.00 H new ATOM 0 HD22 LEU A 38 12.801 13.444 -8.412 1.00 0.00 H new ATOM 0 HD23 LEU A 38 13.395 11.977 -7.597 1.00 0.00 H new ATOM 577 N PHE A 39 11.894 11.843 -5.504 1.00 0.00 N ATOM 578 CA PHE A 39 12.982 12.105 -4.511 1.00 0.00 C ATOM 579 C PHE A 39 12.547 11.795 -3.074 1.00 0.00 C ATOM 580 O PHE A 39 13.105 12.303 -2.123 1.00 0.00 O ATOM 581 CB PHE A 39 13.402 13.588 -4.676 1.00 0.00 C ATOM 582 CG PHE A 39 12.196 14.518 -4.472 1.00 0.00 C ATOM 583 CD1 PHE A 39 11.850 14.956 -3.207 1.00 0.00 C ATOM 584 CD2 PHE A 39 11.438 14.922 -5.555 1.00 0.00 C ATOM 585 CE1 PHE A 39 10.764 15.784 -3.025 1.00 0.00 C ATOM 586 CE2 PHE A 39 10.351 15.750 -5.373 1.00 0.00 C ATOM 587 CZ PHE A 39 10.013 16.181 -4.111 1.00 0.00 C ATOM 0 H PHE A 39 11.204 12.587 -5.608 1.00 0.00 H new ATOM 0 HA PHE A 39 13.827 11.443 -4.702 1.00 0.00 H new ATOM 0 HB2 PHE A 39 14.183 13.833 -3.956 1.00 0.00 H new ATOM 0 HB3 PHE A 39 13.824 13.744 -5.669 1.00 0.00 H new ATOM 0 HD1 PHE A 39 12.436 14.646 -2.354 1.00 0.00 H new ATOM 0 HD2 PHE A 39 11.699 14.587 -6.548 1.00 0.00 H new ATOM 0 HE1 PHE A 39 10.501 16.122 -2.033 1.00 0.00 H new ATOM 0 HE2 PHE A 39 9.763 16.061 -6.224 1.00 0.00 H new ATOM 0 HZ PHE A 39 9.161 16.829 -3.971 1.00 0.00 H new ATOM 597 N LYS A 40 11.563 10.947 -2.948 1.00 0.00 N ATOM 598 CA LYS A 40 11.056 10.561 -1.592 1.00 0.00 C ATOM 599 C LYS A 40 11.599 9.141 -1.483 1.00 0.00 C ATOM 600 O LYS A 40 10.884 8.159 -1.432 1.00 0.00 O ATOM 601 CB LYS A 40 9.496 10.663 -1.622 1.00 0.00 C ATOM 602 CG LYS A 40 8.732 10.478 -0.259 1.00 0.00 C ATOM 603 CD LYS A 40 8.722 9.003 0.223 1.00 0.00 C ATOM 604 CE LYS A 40 9.910 8.686 1.164 1.00 0.00 C ATOM 605 NZ LYS A 40 10.176 7.216 1.184 1.00 0.00 N ATOM 0 H LYS A 40 11.083 10.500 -3.729 1.00 0.00 H new ATOM 0 HA LYS A 40 11.359 11.169 -0.740 1.00 0.00 H new ATOM 0 HB2 LYS A 40 9.230 11.639 -2.027 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.123 9.915 -2.322 1.00 0.00 H new ATOM 0 HG2 LYS A 40 9.199 11.102 0.503 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.705 10.827 -0.372 1.00 0.00 H new ATOM 0 HD2 LYS A 40 7.785 8.799 0.742 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.759 8.340 -0.641 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.800 9.219 0.830 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.688 9.036 2.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.187 7.049 1.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.616 6.772 1.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.910 6.803 0.267 1.00 0.00 H new ATOM 619 N LYS A 41 12.909 9.112 -1.468 1.00 0.00 N ATOM 620 CA LYS A 41 13.667 7.830 -1.365 1.00 0.00 C ATOM 621 C LYS A 41 13.010 6.950 -0.320 1.00 0.00 C ATOM 622 O LYS A 41 12.820 7.398 0.794 1.00 0.00 O ATOM 623 CB LYS A 41 15.120 8.109 -0.938 1.00 0.00 C ATOM 624 CG LYS A 41 15.975 6.804 -0.994 1.00 0.00 C ATOM 625 CD LYS A 41 16.755 6.733 -2.316 1.00 0.00 C ATOM 626 CE LYS A 41 15.836 6.465 -3.520 1.00 0.00 C ATOM 627 NZ LYS A 41 16.664 6.515 -4.754 1.00 0.00 N ATOM 0 H LYS A 41 13.496 9.944 -1.524 1.00 0.00 H new ATOM 0 HA LYS A 41 13.664 7.333 -2.335 1.00 0.00 H new ATOM 0 HB2 LYS A 41 15.557 8.864 -1.592 1.00 0.00 H new ATOM 0 HB3 LYS A 41 15.135 8.516 0.073 1.00 0.00 H new ATOM 0 HG2 LYS A 41 16.668 6.779 -0.153 1.00 0.00 H new ATOM 0 HG3 LYS A 41 15.327 5.933 -0.899 1.00 0.00 H new ATOM 0 HD2 LYS A 41 17.290 7.670 -2.471 1.00 0.00 H new ATOM 0 HD3 LYS A 41 17.505 5.945 -2.251 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.356 5.491 -3.423 1.00 0.00 H new ATOM 0 HE3 LYS A 41 15.041 7.209 -3.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 16.062 6.336 -5.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 17.102 7.454 -4.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 17.407 5.790 -4.703 1.00 0.00 H new ATOM 641 N CYS A 42 12.666 5.748 -0.667 1.00 0.00 N ATOM 642 CA CYS A 42 12.022 4.841 0.311 1.00 0.00 C ATOM 643 C CYS A 42 12.907 3.591 0.240 1.00 0.00 C ATOM 644 O CYS A 42 13.214 3.101 1.308 1.00 0.00 O ATOM 645 CB CYS A 42 10.573 4.600 -0.166 1.00 0.00 C ATOM 646 SG CYS A 42 9.231 4.567 1.045 1.00 0.00 S ATOM 647 OXT CYS A 42 13.224 3.212 -0.881 1.00 0.00 O ATOM 0 H CYS A 42 12.805 5.351 -1.596 1.00 0.00 H new ATOM 0 HA CYS A 42 11.947 5.203 1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 42 10.336 5.375 -0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.558 3.648 -0.696 1.00 0.00 H new