USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 311 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 16 SER OG : rot -117:sc= 1.08 USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 0.933 USER MOD Single : A 7 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 72:sc= 0.46 USER MOD Single : A 17 MET CE :methyl 141:sc= -3.63! (180deg=-4.16!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : B 5 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 THR OG1 : rot 75:sc= 0.723 USER MOD Single : B 25 SER OG : rot -100:sc= 0.372 USER MOD ----------------------------------------------------------------- ATOM 61 N TYR B 5 4.858 -12.051 0.714 1.00 0.00 N ATOM 62 CA TYR B 5 3.893 -11.626 1.711 1.00 0.00 C ATOM 63 C TYR B 5 3.031 -10.503 1.149 1.00 0.00 C ATOM 64 O TYR B 5 3.467 -9.753 0.277 1.00 0.00 O ATOM 65 CB TYR B 5 4.598 -11.185 3.006 1.00 0.00 C ATOM 66 CG TYR B 5 5.347 -9.870 2.913 1.00 0.00 C ATOM 67 CD1 TYR B 5 4.699 -8.661 3.142 1.00 0.00 C ATOM 68 CD2 TYR B 5 6.701 -9.838 2.601 1.00 0.00 C ATOM 69 CE1 TYR B 5 5.376 -7.461 3.062 1.00 0.00 C ATOM 70 CE2 TYR B 5 7.386 -8.639 2.519 1.00 0.00 C ATOM 71 CZ TYR B 5 6.718 -7.454 2.753 1.00 0.00 C ATOM 72 OH TYR B 5 7.395 -6.258 2.673 1.00 0.00 O ATOM 0 HA TYR B 5 3.250 -12.470 1.959 1.00 0.00 H new ATOM 0 HB2 TYR B 5 3.854 -11.106 3.798 1.00 0.00 H new ATOM 0 HB3 TYR B 5 5.299 -11.965 3.304 1.00 0.00 H new ATOM 0 HD1 TYR B 5 3.647 -8.661 3.387 1.00 0.00 H new ATOM 0 HD2 TYR B 5 7.227 -10.764 2.420 1.00 0.00 H new ATOM 0 HE1 TYR B 5 4.856 -6.532 3.241 1.00 0.00 H new ATOM 0 HE2 TYR B 5 8.438 -8.630 2.273 1.00 0.00 H new ATOM 0 HH TYR B 5 8.333 -6.428 2.447 1.00 0.00 H new ATOM 82 N GLY B 6 1.808 -10.402 1.638 1.00 0.00 N ATOM 83 CA GLY B 6 0.904 -9.376 1.168 1.00 0.00 C ATOM 84 C GLY B 6 -0.276 -9.213 2.094 1.00 0.00 C ATOM 85 O GLY B 6 -0.835 -10.202 2.567 1.00 0.00 O ATOM 0 H GLY B 6 1.423 -11.015 2.356 1.00 0.00 H new ATOM 0 HA2 GLY B 6 1.437 -8.429 1.086 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.551 -9.630 0.169 1.00 0.00 H new ATOM 89 N VAL B 7 -0.647 -7.976 2.366 1.00 0.00 N ATOM 90 CA VAL B 7 -1.762 -7.695 3.255 1.00 0.00 C ATOM 91 C VAL B 7 -2.764 -6.762 2.588 1.00 0.00 C ATOM 92 O VAL B 7 -2.386 -5.841 1.857 1.00 0.00 O ATOM 93 CB VAL B 7 -1.272 -7.094 4.595 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.452 -5.832 4.365 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.439 -6.816 5.535 1.00 0.00 C ATOM 0 H VAL B 7 -0.192 -7.147 1.984 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.260 -8.640 3.470 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.627 -7.833 5.069 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -0.122 -5.433 5.324 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.417 -6.070 3.752 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.064 -5.089 3.854 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -2.063 -6.395 6.467 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -3.123 -6.108 5.067 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -2.967 -7.746 5.744 1.00 0.00 H new ATOM 105 N ARG B 8 -4.040 -7.015 2.837 1.00 0.00 N ATOM 106 CA ARG B 8 -5.110 -6.207 2.275 1.00 0.00 C ATOM 107 C ARG B 8 -5.181 -4.887 3.028 1.00 0.00 C ATOM 108 O ARG B 8 -5.267 -4.873 4.256 1.00 0.00 O ATOM 109 CB ARG B 8 -6.435 -6.959 2.374 1.00 0.00 C ATOM 110 CG ARG B 8 -7.561 -6.362 1.551 1.00 0.00 C ATOM 111 CD ARG B 8 -8.702 -7.353 1.403 1.00 0.00 C ATOM 112 NE ARG B 8 -8.289 -8.544 0.657 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.986 -9.677 0.605 1.00 0.00 C ATOM 114 NH1 ARG B 8 -10.166 -9.765 1.214 1.00 0.00 N ATOM 115 NH2 ARG B 8 -8.503 -10.717 -0.064 1.00 0.00 N ATOM 0 H ARG B 8 -4.361 -7.780 3.430 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.911 -6.006 1.222 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.278 -7.990 2.057 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -6.743 -6.990 3.419 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -7.923 -5.451 2.028 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -7.188 -6.079 0.566 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.059 -7.647 2.390 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.537 -6.874 0.891 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.409 -8.502 0.143 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -10.539 -8.963 1.722 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -10.698 -10.634 1.172 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -7.601 -10.646 -0.535 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -9.034 -11.587 -0.106 1.00 0.00 H new ATOM 129 N LEU B 9 -5.113 -3.786 2.302 1.00 0.00 N ATOM 130 CA LEU B 9 -5.134 -2.465 2.913 1.00 0.00 C ATOM 131 C LEU B 9 -6.072 -1.540 2.157 1.00 0.00 C ATOM 132 O LEU B 9 -6.128 -1.581 0.930 1.00 0.00 O ATOM 133 CB LEU B 9 -3.721 -1.876 2.917 1.00 0.00 C ATOM 134 CG LEU B 9 -2.653 -2.754 3.572 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.269 -2.228 3.253 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.863 -2.820 5.076 1.00 0.00 C ATOM 0 H LEU B 9 -5.042 -3.778 1.284 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.492 -2.562 3.938 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.424 -1.677 1.887 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.746 -0.916 3.432 1.00 0.00 H new ATOM 0 HG LEU B 9 -2.742 -3.763 3.169 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.520 -2.863 3.726 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.118 -2.232 2.173 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.171 -1.210 3.629 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -2.094 -3.449 5.524 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.801 -1.816 5.496 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.845 -3.242 5.288 1.00 0.00 H new ATOM 148 N CYS B 10 -6.809 -0.715 2.894 1.00 0.00 N ATOM 149 CA CYS B 10 -7.754 0.215 2.290 1.00 0.00 C ATOM 150 C CYS B 10 -7.809 1.526 3.070 1.00 0.00 C ATOM 151 O CYS B 10 -7.214 1.650 4.144 1.00 0.00 O ATOM 152 CB CYS B 10 -9.155 -0.407 2.252 1.00 0.00 C ATOM 153 SG CYS B 10 -9.278 -1.925 1.253 1.00 0.00 S ATOM 0 H CYS B 10 -6.769 -0.672 3.912 1.00 0.00 H new ATOM 0 HA CYS B 10 -7.415 0.424 1.275 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.467 -0.632 3.272 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -9.856 0.330 1.859 1.00 0.00 H new ATOM 158 N GLY B 11 -8.539 2.492 2.515 1.00 0.00 N ATOM 159 CA GLY B 11 -8.715 3.791 3.142 1.00 0.00 C ATOM 160 C GLY B 11 -7.436 4.438 3.636 1.00 0.00 C ATOM 161 O GLY B 11 -6.414 4.466 2.940 1.00 0.00 O ATOM 0 H GLY B 11 -9.021 2.392 1.622 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -9.192 4.462 2.428 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.399 3.683 3.984 1.00 0.00 H new ATOM 165 N ARG B 12 -7.503 4.956 4.853 1.00 0.00 N ATOM 166 CA ARG B 12 -6.371 5.617 5.480 1.00 0.00 C ATOM 167 C ARG B 12 -5.339 4.603 5.941 1.00 0.00 C ATOM 168 O ARG B 12 -4.158 4.927 6.067 1.00 0.00 O ATOM 169 CB ARG B 12 -6.835 6.471 6.664 1.00 0.00 C ATOM 170 CG ARG B 12 -7.813 7.569 6.274 1.00 0.00 C ATOM 171 CD ARG B 12 -7.224 8.493 5.218 1.00 0.00 C ATOM 172 NE ARG B 12 -8.168 9.534 4.812 1.00 0.00 N ATOM 173 CZ ARG B 12 -7.915 10.452 3.875 1.00 0.00 C ATOM 174 NH1 ARG B 12 -6.750 10.448 3.233 1.00 0.00 N ATOM 175 NH2 ARG B 12 -8.831 11.370 3.579 1.00 0.00 N ATOM 0 H ARG B 12 -8.342 4.930 5.432 1.00 0.00 H new ATOM 0 HA ARG B 12 -5.908 6.267 4.738 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -7.304 5.825 7.406 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -5.964 6.923 7.139 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -8.732 7.121 5.895 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -8.081 8.149 7.157 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -6.318 8.957 5.607 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -6.933 7.908 4.346 1.00 0.00 H new ATOM 0 HE ARG B 12 -9.077 9.561 5.274 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -6.047 9.743 3.456 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -6.559 11.150 2.518 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -9.726 11.373 4.067 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -8.638 12.071 2.864 1.00 0.00 H new ATOM 189 N GLU B 13 -5.793 3.378 6.180 1.00 0.00 N ATOM 190 CA GLU B 13 -4.918 2.307 6.615 1.00 0.00 C ATOM 191 C GLU B 13 -3.887 2.054 5.530 1.00 0.00 C ATOM 192 O GLU B 13 -2.686 1.958 5.788 1.00 0.00 O ATOM 193 CB GLU B 13 -5.719 1.029 6.882 1.00 0.00 C ATOM 194 CG GLU B 13 -6.932 1.211 7.796 1.00 0.00 C ATOM 195 CD GLU B 13 -8.188 1.666 7.059 1.00 0.00 C ATOM 196 OE1 GLU B 13 -8.256 2.846 6.644 1.00 0.00 O ATOM 197 OE2 GLU B 13 -9.100 0.835 6.881 1.00 0.00 O ATOM 0 H GLU B 13 -6.770 3.105 6.077 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.424 2.597 7.543 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.058 0.624 5.929 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.055 0.287 7.326 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -7.139 0.269 8.303 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.689 1.941 8.568 1.00 0.00 H new ATOM 204 N PHE B 14 -4.385 1.989 4.303 1.00 0.00 N ATOM 205 CA PHE B 14 -3.551 1.787 3.133 1.00 0.00 C ATOM 206 C PHE B 14 -2.578 2.951 2.986 1.00 0.00 C ATOM 207 O PHE B 14 -1.377 2.752 2.813 1.00 0.00 O ATOM 208 CB PHE B 14 -4.436 1.672 1.889 1.00 0.00 C ATOM 209 CG PHE B 14 -3.682 1.674 0.593 1.00 0.00 C ATOM 210 CD1 PHE B 14 -2.700 0.731 0.339 1.00 0.00 C ATOM 211 CD2 PHE B 14 -3.963 2.624 -0.374 1.00 0.00 C ATOM 212 CE1 PHE B 14 -2.011 0.738 -0.857 1.00 0.00 C ATOM 213 CE2 PHE B 14 -3.278 2.635 -1.569 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.301 1.693 -1.811 1.00 0.00 C ATOM 0 H PHE B 14 -5.380 2.075 4.094 1.00 0.00 H new ATOM 0 HA PHE B 14 -2.979 0.866 3.247 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.018 0.753 1.956 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.145 2.499 1.884 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.471 -0.017 1.084 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.727 3.364 -0.189 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.247 -0.002 -1.046 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -3.506 3.381 -2.316 1.00 0.00 H new ATOM 0 HZ PHE B 14 -1.762 1.702 -2.747 1.00 0.00 H new ATOM 224 N ILE B 15 -3.114 4.165 3.070 1.00 0.00 N ATOM 225 CA ILE B 15 -2.307 5.376 2.952 1.00 0.00 C ATOM 226 C ILE B 15 -1.198 5.402 4.003 1.00 0.00 C ATOM 227 O ILE B 15 -0.054 5.744 3.702 1.00 0.00 O ATOM 228 CB ILE B 15 -3.175 6.648 3.100 1.00 0.00 C ATOM 229 CG1 ILE B 15 -4.288 6.669 2.044 1.00 0.00 C ATOM 230 CG2 ILE B 15 -2.319 7.905 2.995 1.00 0.00 C ATOM 231 CD1 ILE B 15 -3.782 6.660 0.617 1.00 0.00 C ATOM 0 H ILE B 15 -4.108 4.337 3.220 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.861 5.365 1.958 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.635 6.629 4.088 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -4.935 5.805 2.195 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -4.902 7.557 2.196 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.952 8.786 3.102 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.567 7.900 3.784 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.825 7.929 2.024 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -4.629 6.676 -0.069 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -3.160 7.538 0.446 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -3.193 5.759 0.446 1.00 0.00 H new ATOM 243 N ARG B 16 -1.534 5.035 5.234 1.00 0.00 N ATOM 244 CA ARG B 16 -0.551 5.021 6.309 1.00 0.00 C ATOM 245 C ARG B 16 0.514 3.963 6.068 1.00 0.00 C ATOM 246 O ARG B 16 1.691 4.208 6.304 1.00 0.00 O ATOM 247 CB ARG B 16 -1.218 4.800 7.667 1.00 0.00 C ATOM 248 CG ARG B 16 -1.804 6.066 8.282 1.00 0.00 C ATOM 249 CD ARG B 16 -0.723 7.085 8.633 1.00 0.00 C ATOM 250 NE ARG B 16 -0.269 7.854 7.468 1.00 0.00 N ATOM 251 CZ ARG B 16 0.719 8.755 7.502 1.00 0.00 C ATOM 252 NH1 ARG B 16 1.411 8.965 8.613 1.00 0.00 N ATOM 253 NH2 ARG B 16 1.031 9.449 6.417 1.00 0.00 N ATOM 0 H ARG B 16 -2.472 4.745 5.511 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.068 5.998 6.319 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.012 4.062 7.555 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -0.486 4.379 8.356 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.512 6.514 7.584 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -2.363 5.807 9.181 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -1.107 7.771 9.388 1.00 0.00 H new ATOM 0 HD3 ARG B 16 0.128 6.568 9.076 1.00 0.00 H new ATOM 0 HE ARG B 16 -0.736 7.691 6.576 1.00 0.00 H new ATOM 0 HH11 ARG B 16 1.193 8.436 9.457 1.00 0.00 H new ATOM 0 HH12 ARG B 16 2.162 9.655 8.623 1.00 0.00 H new ATOM 0 HH21 ARG B 16 0.517 9.298 5.549 1.00 0.00 H new ATOM 0 HH22 ARG B 16 1.785 10.135 6.450 1.00 0.00 H new ATOM 267 N ALA B 17 0.102 2.795 5.595 1.00 0.00 N ATOM 268 CA ALA B 17 1.034 1.705 5.322 1.00 0.00 C ATOM 269 C ALA B 17 2.031 2.087 4.225 1.00 0.00 C ATOM 270 O ALA B 17 3.211 1.736 4.296 1.00 0.00 O ATOM 271 CB ALA B 17 0.277 0.448 4.942 1.00 0.00 C ATOM 0 H ALA B 17 -0.873 2.576 5.391 1.00 0.00 H new ATOM 0 HA ALA B 17 1.601 1.510 6.232 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.985 -0.356 4.741 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.380 0.157 5.762 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.319 0.638 4.049 1.00 0.00 H new ATOM 277 N VAL B 18 1.556 2.828 3.228 1.00 0.00 N ATOM 278 CA VAL B 18 2.407 3.277 2.132 1.00 0.00 C ATOM 279 C VAL B 18 3.462 4.221 2.671 1.00 0.00 C ATOM 280 O VAL B 18 4.638 4.141 2.317 1.00 0.00 O ATOM 281 CB VAL B 18 1.591 4.008 1.037 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.503 4.583 -0.036 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.564 3.082 0.411 1.00 0.00 C ATOM 0 H VAL B 18 0.584 3.130 3.157 1.00 0.00 H new ATOM 0 HA VAL B 18 2.870 2.397 1.685 1.00 0.00 H new ATOM 0 HB VAL B 18 1.064 4.832 1.518 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.902 5.090 -0.791 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.193 5.295 0.416 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.068 3.777 -0.504 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.006 3.622 -0.354 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.071 2.230 -0.043 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.123 2.728 1.180 1.00 0.00 H new ATOM 293 N ILE B 19 3.024 5.112 3.539 1.00 0.00 N ATOM 294 CA ILE B 19 3.918 6.083 4.144 1.00 0.00 C ATOM 295 C ILE B 19 4.836 5.410 5.156 1.00 0.00 C ATOM 296 O ILE B 19 6.009 5.762 5.272 1.00 0.00 O ATOM 297 CB ILE B 19 3.146 7.243 4.794 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.255 7.933 3.751 1.00 0.00 C ATOM 299 CG2 ILE B 19 4.106 8.239 5.419 1.00 0.00 C ATOM 300 CD1 ILE B 19 2.876 8.022 2.372 1.00 0.00 C ATOM 0 H ILE B 19 2.053 5.185 3.842 1.00 0.00 H new ATOM 0 HA ILE B 19 4.530 6.506 3.347 1.00 0.00 H new ATOM 0 HB ILE B 19 2.512 6.841 5.584 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.312 7.392 3.679 1.00 0.00 H new ATOM 0 HG13 ILE B 19 2.020 8.939 4.098 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.541 9.053 5.874 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.702 7.740 6.183 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.765 8.641 4.650 1.00 0.00 H new ATOM 0 HD11 ILE B 19 2.185 8.522 1.693 1.00 0.00 H new ATOM 0 HD12 ILE B 19 3.805 8.590 2.427 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.086 7.018 2.002 1.00 0.00 H new ATOM 312 N PHE B 20 4.302 4.414 5.853 1.00 0.00 N ATOM 313 CA PHE B 20 5.077 3.647 6.823 1.00 0.00 C ATOM 314 C PHE B 20 6.274 3.034 6.119 1.00 0.00 C ATOM 315 O PHE B 20 7.409 3.135 6.580 1.00 0.00 O ATOM 316 CB PHE B 20 4.220 2.534 7.429 1.00 0.00 C ATOM 317 CG PHE B 20 3.809 2.779 8.850 1.00 0.00 C ATOM 318 CD1 PHE B 20 3.316 4.011 9.251 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.913 1.766 9.787 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.938 4.224 10.561 1.00 0.00 C ATOM 321 CE2 PHE B 20 3.538 1.972 11.097 1.00 0.00 C ATOM 322 CZ PHE B 20 3.048 3.204 11.487 1.00 0.00 C ATOM 0 H PHE B 20 3.330 4.117 5.764 1.00 0.00 H new ATOM 0 HA PHE B 20 5.408 4.309 7.623 1.00 0.00 H new ATOM 0 HB2 PHE B 20 3.325 2.408 6.820 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.774 1.596 7.379 1.00 0.00 H new ATOM 0 HD1 PHE B 20 3.227 4.812 8.532 1.00 0.00 H new ATOM 0 HD2 PHE B 20 4.293 0.801 9.487 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.556 5.188 10.863 1.00 0.00 H new ATOM 0 HE2 PHE B 20 3.627 1.172 11.817 1.00 0.00 H new ATOM 0 HZ PHE B 20 2.752 3.369 12.512 1.00 0.00 H new ATOM 332 N THR B 21 5.993 2.426 4.976 1.00 0.00 N ATOM 333 CA THR B 21 7.014 1.809 4.152 1.00 0.00 C ATOM 334 C THR B 21 7.936 2.880 3.565 1.00 0.00 C ATOM 335 O THR B 21 9.133 2.665 3.384 1.00 0.00 O ATOM 336 CB THR B 21 6.364 0.992 3.017 1.00 0.00 C ATOM 337 OG1 THR B 21 5.406 0.076 3.566 1.00 0.00 O ATOM 338 CG2 THR B 21 7.415 0.220 2.237 1.00 0.00 C ATOM 0 H THR B 21 5.050 2.348 4.596 1.00 0.00 H new ATOM 0 HA THR B 21 7.605 1.137 4.774 1.00 0.00 H new ATOM 0 HB THR B 21 5.865 1.683 2.338 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.601 0.566 3.834 1.00 0.00 H new ATOM 0 HG21 THR B 21 6.933 -0.349 1.442 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.131 0.918 1.802 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.936 -0.464 2.907 1.00 0.00 H new ATOM 346 N CYS B 22 7.351 4.038 3.278 1.00 0.00 N ATOM 347 CA CYS B 22 8.083 5.170 2.718 1.00 0.00 C ATOM 348 C CYS B 22 9.110 5.703 3.718 1.00 0.00 C ATOM 349 O CYS B 22 10.135 6.261 3.330 1.00 0.00 O ATOM 350 CB CYS B 22 7.105 6.284 2.339 1.00 0.00 C ATOM 351 SG CYS B 22 7.720 7.417 1.053 1.00 0.00 S ATOM 0 H CYS B 22 6.358 4.219 3.426 1.00 0.00 H new ATOM 0 HA CYS B 22 8.612 4.830 1.827 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.175 5.833 1.994 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.867 6.862 3.232 1.00 0.00 H new ATOM 356 N GLY B 23 8.820 5.526 5.001 1.00 0.00 N ATOM 357 CA GLY B 23 9.714 5.987 6.045 1.00 0.00 C ATOM 358 C GLY B 23 9.480 7.436 6.431 1.00 0.00 C ATOM 359 O GLY B 23 10.414 8.131 6.821 1.00 0.00 O ATOM 0 H GLY B 23 7.974 5.067 5.339 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.589 5.358 6.926 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.745 5.868 5.711 1.00 0.00 H new ATOM 363 N GLY B 24 8.224 7.877 6.345 1.00 0.00 N ATOM 364 CA GLY B 24 7.876 9.245 6.714 1.00 0.00 C ATOM 365 C GLY B 24 8.677 10.290 5.957 1.00 0.00 C ATOM 366 O GLY B 24 9.302 11.159 6.560 1.00 0.00 O ATOM 0 H GLY B 24 7.438 7.310 6.026 1.00 0.00 H new ATOM 0 HA2 GLY B 24 6.814 9.406 6.528 1.00 0.00 H new ATOM 0 HA3 GLY B 24 8.036 9.378 7.784 1.00 0.00 H new ATOM 370 N SER B 25 8.671 10.195 4.634 1.00 0.00 N ATOM 371 CA SER B 25 9.415 11.124 3.794 1.00 0.00 C ATOM 372 C SER B 25 8.874 12.556 3.885 1.00 0.00 C ATOM 373 O SER B 25 9.641 13.515 3.826 1.00 0.00 O ATOM 374 CB SER B 25 9.406 10.635 2.344 1.00 0.00 C ATOM 375 OG SER B 25 8.100 10.254 1.942 1.00 0.00 O ATOM 0 H SER B 25 8.157 9.481 4.118 1.00 0.00 H new ATOM 0 HA SER B 25 10.441 11.152 4.162 1.00 0.00 H new ATOM 0 HB2 SER B 25 9.776 11.423 1.689 1.00 0.00 H new ATOM 0 HB3 SER B 25 10.084 9.788 2.238 1.00 0.00 H new ATOM 0 HG SER B 25 8.017 9.278 1.982 1.00 0.00 H new ATOM 381 N ARG B 26 7.557 12.699 4.026 1.00 0.00 N ATOM 382 CA ARG B 26 6.945 14.025 4.126 1.00 0.00 C ATOM 383 C ARG B 26 5.539 13.942 4.704 1.00 0.00 C ATOM 384 O ARG B 26 4.698 14.807 4.457 1.00 0.00 O ATOM 385 CB ARG B 26 6.887 14.718 2.757 1.00 0.00 C ATOM 386 CG ARG B 26 6.021 14.026 1.708 1.00 0.00 C ATOM 387 CD ARG B 26 6.779 12.962 0.929 1.00 0.00 C ATOM 388 NE ARG B 26 5.998 12.465 -0.208 1.00 0.00 N ATOM 389 CZ ARG B 26 6.397 11.489 -1.028 1.00 0.00 C ATOM 390 NH1 ARG B 26 7.542 10.856 -0.810 1.00 0.00 N ATOM 391 NH2 ARG B 26 5.638 11.132 -2.058 1.00 0.00 N ATOM 0 H ARG B 26 6.898 11.922 4.073 1.00 0.00 H new ATOM 0 HA ARG B 26 7.572 14.613 4.796 1.00 0.00 H new ATOM 0 HB2 ARG B 26 6.515 15.733 2.898 1.00 0.00 H new ATOM 0 HB3 ARG B 26 7.902 14.802 2.368 1.00 0.00 H new ATOM 0 HG2 ARG B 26 5.161 13.569 2.197 1.00 0.00 H new ATOM 0 HG3 ARG B 26 5.633 14.772 1.014 1.00 0.00 H new ATOM 0 HD2 ARG B 26 7.722 13.375 0.570 1.00 0.00 H new ATOM 0 HD3 ARG B 26 7.026 12.132 1.591 1.00 0.00 H new ATOM 0 HE ARG B 26 5.089 12.893 -0.385 1.00 0.00 H new ATOM 0 HH11 ARG B 26 8.123 11.114 -0.012 1.00 0.00 H new ATOM 0 HH12 ARG B 26 7.841 10.112 -1.440 1.00 0.00 H new ATOM 0 HH21 ARG B 26 4.749 11.603 -2.224 1.00 0.00 H new ATOM 0 HH22 ARG B 26 5.944 10.386 -2.683 1.00 0.00 H new ATOM 405 N TRP B 27 5.304 12.888 5.463 1.00 0.00 N ATOM 406 CA TRP B 27 4.015 12.623 6.095 1.00 0.00 C ATOM 407 C TRP B 27 4.103 11.328 6.885 1.00 0.00 C ATOM 408 O TRP B 27 5.211 10.760 6.937 1.00 0.00 O ATOM 409 CB TRP B 27 2.860 12.531 5.072 1.00 0.00 C ATOM 410 CG TRP B 27 3.214 11.924 3.735 1.00 0.00 C ATOM 411 CD1 TRP B 27 4.353 11.247 3.394 1.00 0.00 C ATOM 412 CD2 TRP B 27 2.395 11.932 2.560 1.00 0.00 C ATOM 413 NE1 TRP B 27 4.311 10.883 2.075 1.00 0.00 N ATOM 414 CE2 TRP B 27 3.111 11.272 1.545 1.00 0.00 C ATOM 415 CE3 TRP B 27 1.127 12.441 2.267 1.00 0.00 C ATOM 416 CZ2 TRP B 27 2.600 11.107 0.262 1.00 0.00 C ATOM 417 CZ3 TRP B 27 0.619 12.274 0.995 1.00 0.00 C ATOM 418 CH2 TRP B 27 1.354 11.610 0.006 1.00 0.00 C ATOM 419 OXT TRP B 27 3.067 10.880 7.425 1.00 0.00 O ATOM 0 H TRP B 27 6.010 12.179 5.664 1.00 0.00 H new ATOM 0 HA TRP B 27 3.793 13.461 6.755 1.00 0.00 H new ATOM 0 HB2 TRP B 27 2.054 11.945 5.514 1.00 0.00 H new ATOM 0 HB3 TRP B 27 2.469 13.534 4.902 1.00 0.00 H new ATOM 0 HD1 TRP B 27 5.168 11.031 4.069 1.00 0.00 H new ATOM 0 HE1 TRP B 27 5.054 10.400 1.569 1.00 0.00 H new ATOM 0 HE3 TRP B 27 0.554 12.957 3.024 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 3.167 10.600 -0.505 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 -0.361 12.662 0.759 1.00 0.00 H new ATOM 0 HH2 TRP B 27 0.929 11.492 -0.980 1.00 0.00 H new ATOM 445 N ASP A 5 -3.963 -0.997 -9.209 1.00 0.00 N ATOM 446 CA ASP A 5 -3.324 -2.134 -8.561 1.00 0.00 C ATOM 447 C ASP A 5 -3.185 -1.856 -7.073 1.00 0.00 C ATOM 448 O ASP A 5 -3.778 -2.531 -6.239 1.00 0.00 O ATOM 449 CB ASP A 5 -1.944 -2.385 -9.169 1.00 0.00 C ATOM 450 CG ASP A 5 -1.265 -3.616 -8.592 1.00 0.00 C ATOM 451 OD1 ASP A 5 -1.971 -4.476 -8.035 1.00 0.00 O ATOM 452 OD2 ASP A 5 -0.029 -3.732 -8.710 1.00 0.00 O ATOM 0 HA ASP A 5 -3.940 -3.021 -8.712 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.043 -2.502 -10.248 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.312 -1.513 -8.999 1.00 0.00 H new ATOM 457 N LEU A 6 -2.410 -0.839 -6.748 1.00 0.00 N ATOM 458 CA LEU A 6 -2.193 -0.458 -5.361 1.00 0.00 C ATOM 459 C LEU A 6 -3.487 0.030 -4.715 1.00 0.00 C ATOM 460 O LEU A 6 -3.788 -0.288 -3.571 1.00 0.00 O ATOM 461 CB LEU A 6 -1.110 0.618 -5.264 1.00 0.00 C ATOM 462 CG LEU A 6 0.335 0.116 -5.371 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.571 -1.020 -4.391 1.00 0.00 C ATOM 464 CD2 LEU A 6 0.664 -0.322 -6.791 1.00 0.00 C ATOM 0 H LEU A 6 -1.917 -0.258 -7.427 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.857 -1.342 -4.819 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.280 1.351 -6.052 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.225 1.139 -4.314 1.00 0.00 H new ATOM 0 HG LEU A 6 1.000 0.941 -5.117 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.601 -1.367 -4.477 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.391 -0.668 -3.375 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.109 -1.842 -4.616 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.695 -0.672 -6.834 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.006 -1.129 -7.087 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.539 0.521 -7.470 1.00 0.00 H new ATOM 476 N GLN A 7 -4.254 0.808 -5.446 1.00 0.00 N ATOM 477 CA GLN A 7 -5.505 1.326 -4.922 1.00 0.00 C ATOM 478 C GLN A 7 -6.613 0.284 -5.023 1.00 0.00 C ATOM 479 O GLN A 7 -7.468 0.166 -4.149 1.00 0.00 O ATOM 480 CB GLN A 7 -5.904 2.576 -5.698 1.00 0.00 C ATOM 481 CG GLN A 7 -7.107 3.304 -5.114 1.00 0.00 C ATOM 482 CD GLN A 7 -7.527 4.521 -5.922 1.00 0.00 C ATOM 483 OE1 GLN A 7 -6.889 4.744 -7.061 1.00 0.00 O flip ATOM 484 NE2 GLN A 7 -8.431 5.252 -5.527 1.00 0.00 N flip ATOM 0 H GLN A 7 -4.038 1.097 -6.400 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.362 1.574 -3.870 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.056 3.260 -5.727 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.125 2.298 -6.728 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.946 2.611 -5.052 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.875 3.616 -4.096 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.901 5.050 -4.644 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.712 6.061 -6.081 1.00 0.00 H new ATOM 493 N THR A 8 -6.610 -0.429 -6.132 1.00 0.00 N ATOM 494 CA THR A 8 -7.632 -1.424 -6.415 1.00 0.00 C ATOM 495 C THR A 8 -7.313 -2.837 -5.888 1.00 0.00 C ATOM 496 O THR A 8 -7.999 -3.337 -4.991 1.00 0.00 O ATOM 497 CB THR A 8 -7.858 -1.469 -7.935 1.00 0.00 C ATOM 498 OG1 THR A 8 -8.193 -0.155 -8.403 1.00 0.00 O ATOM 499 CG2 THR A 8 -8.954 -2.443 -8.321 1.00 0.00 C ATOM 0 H THR A 8 -5.903 -0.337 -6.861 1.00 0.00 H new ATOM 0 HA THR A 8 -8.531 -1.115 -5.882 1.00 0.00 H new ATOM 0 HB THR A 8 -6.935 -1.814 -8.400 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.336 -0.180 -9.372 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.078 -2.441 -9.404 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.684 -3.445 -7.989 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.889 -2.144 -7.848 1.00 0.00 H new ATOM 507 N LEU A 9 -6.305 -3.485 -6.470 1.00 0.00 N ATOM 508 CA LEU A 9 -5.929 -4.858 -6.102 1.00 0.00 C ATOM 509 C LEU A 9 -5.616 -5.048 -4.622 1.00 0.00 C ATOM 510 O LEU A 9 -5.922 -6.099 -4.062 1.00 0.00 O ATOM 511 CB LEU A 9 -4.749 -5.342 -6.949 1.00 0.00 C ATOM 512 CG LEU A 9 -5.120 -6.133 -8.210 1.00 0.00 C ATOM 513 CD1 LEU A 9 -5.904 -7.385 -7.841 1.00 0.00 C ATOM 514 CD2 LEU A 9 -5.916 -5.272 -9.180 1.00 0.00 C ATOM 0 H LEU A 9 -5.726 -3.080 -7.206 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.812 -5.463 -6.307 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.158 -4.475 -7.246 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.109 -5.966 -6.325 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.197 -6.434 -8.705 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.159 -7.935 -8.747 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.297 -8.017 -7.192 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.818 -7.101 -7.319 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.166 -5.857 -10.065 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.833 -4.934 -8.698 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.320 -4.408 -9.473 1.00 0.00 H new ATOM 526 N CYS A 10 -5.004 -4.062 -3.993 1.00 0.00 N ATOM 527 CA CYS A 10 -4.657 -4.174 -2.572 1.00 0.00 C ATOM 528 C CYS A 10 -5.902 -4.402 -1.716 1.00 0.00 C ATOM 529 O CYS A 10 -5.856 -5.128 -0.725 1.00 0.00 O ATOM 530 CB CYS A 10 -3.894 -2.944 -2.084 1.00 0.00 C ATOM 531 SG CYS A 10 -2.323 -2.656 -2.959 1.00 0.00 S ATOM 0 H CYS A 10 -4.736 -3.180 -4.430 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.004 -5.040 -2.467 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.529 -2.065 -2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.691 -3.054 -1.019 1.00 0.00 H new ATOM 536 N CYS A 11 -7.015 -3.794 -2.111 1.00 0.00 N ATOM 537 CA CYS A 11 -8.270 -3.953 -1.387 1.00 0.00 C ATOM 538 C CYS A 11 -8.964 -5.255 -1.777 1.00 0.00 C ATOM 539 O CYS A 11 -9.715 -5.829 -0.993 1.00 0.00 O ATOM 540 CB CYS A 11 -9.199 -2.763 -1.646 1.00 0.00 C ATOM 541 SG CYS A 11 -8.833 -1.302 -0.626 1.00 0.00 S ATOM 0 H CYS A 11 -7.073 -3.187 -2.928 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.039 -3.991 -0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.132 -2.485 -2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.228 -3.072 -1.463 1.00 0.00 H new ATOM 546 N THR A 12 -8.715 -5.715 -2.994 1.00 0.00 N ATOM 547 CA THR A 12 -9.320 -6.944 -3.486 1.00 0.00 C ATOM 548 C THR A 12 -8.610 -8.177 -2.928 1.00 0.00 C ATOM 549 O THR A 12 -9.247 -9.111 -2.442 1.00 0.00 O ATOM 550 CB THR A 12 -9.245 -7.001 -5.016 1.00 0.00 C ATOM 551 OG1 THR A 12 -9.591 -5.723 -5.566 1.00 0.00 O ATOM 552 CG2 THR A 12 -10.178 -8.067 -5.572 1.00 0.00 C ATOM 0 H THR A 12 -8.096 -5.254 -3.661 1.00 0.00 H new ATOM 0 HA THR A 12 -10.359 -6.944 -3.156 1.00 0.00 H new ATOM 0 HB THR A 12 -8.224 -7.259 -5.298 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.865 -5.086 -5.396 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.104 -8.084 -6.659 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.896 -9.041 -5.173 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.204 -7.840 -5.282 1.00 0.00 H new ATOM 560 N ASP A 13 -7.290 -8.170 -3.021 1.00 0.00 N ATOM 561 CA ASP A 13 -6.468 -9.277 -2.555 1.00 0.00 C ATOM 562 C ASP A 13 -5.552 -8.816 -1.431 1.00 0.00 C ATOM 563 O ASP A 13 -5.744 -9.171 -0.268 1.00 0.00 O ATOM 564 CB ASP A 13 -5.639 -9.814 -3.738 1.00 0.00 C ATOM 565 CG ASP A 13 -4.570 -10.831 -3.358 1.00 0.00 C ATOM 566 OD1 ASP A 13 -4.560 -11.323 -2.214 1.00 0.00 O ATOM 567 OD2 ASP A 13 -3.715 -11.135 -4.218 1.00 0.00 O ATOM 0 H ASP A 13 -6.758 -7.398 -3.421 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.107 -10.071 -2.168 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.316 -10.271 -4.460 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.159 -8.973 -4.239 1.00 0.00 H new ATOM 572 N GLY A 14 -4.563 -8.023 -1.791 1.00 0.00 N ATOM 573 CA GLY A 14 -3.612 -7.519 -0.830 1.00 0.00 C ATOM 574 C GLY A 14 -2.311 -7.189 -1.515 1.00 0.00 C ATOM 575 O GLY A 14 -2.103 -7.607 -2.653 1.00 0.00 O ATOM 0 H GLY A 14 -4.399 -7.714 -2.749 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.012 -6.630 -0.343 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.443 -8.261 -0.050 1.00 0.00 H new ATOM 579 N CYS A 15 -1.441 -6.440 -0.859 1.00 0.00 N ATOM 580 CA CYS A 15 -0.172 -6.068 -1.469 1.00 0.00 C ATOM 581 C CYS A 15 0.965 -6.082 -0.458 1.00 0.00 C ATOM 582 O CYS A 15 0.742 -5.984 0.751 1.00 0.00 O ATOM 583 CB CYS A 15 -0.269 -4.682 -2.100 1.00 0.00 C ATOM 584 SG CYS A 15 -1.599 -4.510 -3.329 1.00 0.00 S ATOM 0 H CYS A 15 -1.585 -6.080 0.085 1.00 0.00 H new ATOM 0 HA CYS A 15 0.044 -6.808 -2.239 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.422 -3.946 -1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.682 -4.445 -2.576 1.00 0.00 H new ATOM 589 N SER A 16 2.177 -6.190 -0.974 1.00 0.00 N ATOM 590 CA SER A 16 3.375 -6.190 -0.159 1.00 0.00 C ATOM 591 C SER A 16 3.784 -4.751 0.120 1.00 0.00 C ATOM 592 O SER A 16 3.394 -3.843 -0.618 1.00 0.00 O ATOM 593 CB SER A 16 4.496 -6.942 -0.888 1.00 0.00 C ATOM 594 OG SER A 16 5.732 -6.842 -0.202 1.00 0.00 O ATOM 0 H SER A 16 2.356 -6.280 -1.974 1.00 0.00 H new ATOM 0 HA SER A 16 3.184 -6.695 0.788 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.222 -7.992 -0.991 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.606 -6.541 -1.896 1.00 0.00 H new ATOM 0 HG SER A 16 6.384 -6.379 -0.768 1.00 0.00 H new ATOM 600 N MET A 17 4.569 -4.535 1.167 1.00 0.00 N ATOM 601 CA MET A 17 5.021 -3.189 1.507 1.00 0.00 C ATOM 602 C MET A 17 5.831 -2.621 0.342 1.00 0.00 C ATOM 603 O MET A 17 5.785 -1.422 0.057 1.00 0.00 O ATOM 604 CB MET A 17 5.856 -3.195 2.793 1.00 0.00 C ATOM 605 CG MET A 17 5.149 -3.800 4.003 1.00 0.00 C ATOM 606 SD MET A 17 3.759 -2.808 4.605 1.00 0.00 S ATOM 607 CE MET A 17 2.446 -3.295 3.488 1.00 0.00 C ATOM 0 H MET A 17 4.905 -5.267 1.793 1.00 0.00 H new ATOM 0 HA MET A 17 4.150 -2.558 1.685 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.777 -3.750 2.611 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.143 -2.170 3.030 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.788 -4.795 3.742 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.871 -3.925 4.810 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.510 -3.378 4.041 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.339 -2.546 2.704 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.689 -4.258 3.039 1.00 0.00 H new ATOM 617 N THR A 18 6.540 -3.510 -0.346 1.00 0.00 N ATOM 618 CA THR A 18 7.343 -3.139 -1.504 1.00 0.00 C ATOM 619 C THR A 18 6.468 -2.563 -2.618 1.00 0.00 C ATOM 620 O THR A 18 6.858 -1.617 -3.301 1.00 0.00 O ATOM 621 CB THR A 18 8.126 -4.353 -2.034 1.00 0.00 C ATOM 622 OG1 THR A 18 7.264 -5.500 -2.096 1.00 0.00 O ATOM 623 CG2 THR A 18 9.320 -4.660 -1.143 1.00 0.00 C ATOM 0 H THR A 18 6.574 -4.503 -0.117 1.00 0.00 H new ATOM 0 HA THR A 18 8.049 -2.373 -1.184 1.00 0.00 H new ATOM 0 HB THR A 18 8.491 -4.115 -3.033 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.767 -6.269 -2.435 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.857 -5.522 -1.539 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.986 -3.798 -1.118 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.973 -4.881 -0.133 1.00 0.00 H new ATOM 631 N ASP A 19 5.272 -3.129 -2.778 1.00 0.00 N ATOM 632 CA ASP A 19 4.327 -2.663 -3.792 1.00 0.00 C ATOM 633 C ASP A 19 3.914 -1.229 -3.486 1.00 0.00 C ATOM 634 O ASP A 19 3.901 -0.361 -4.360 1.00 0.00 O ATOM 635 CB ASP A 19 3.066 -3.542 -3.817 1.00 0.00 C ATOM 636 CG ASP A 19 3.311 -4.963 -4.289 1.00 0.00 C ATOM 637 OD1 ASP A 19 3.749 -5.147 -5.440 1.00 0.00 O ATOM 638 OD2 ASP A 19 3.023 -5.907 -3.516 1.00 0.00 O ATOM 0 H ASP A 19 4.935 -3.912 -2.218 1.00 0.00 H new ATOM 0 HA ASP A 19 4.819 -2.719 -4.763 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.637 -3.572 -2.815 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.325 -3.077 -4.467 1.00 0.00 H new ATOM 643 N LEU A 20 3.571 -1.005 -2.224 1.00 0.00 N ATOM 644 CA LEU A 20 3.136 0.303 -1.740 1.00 0.00 C ATOM 645 C LEU A 20 4.211 1.370 -1.929 1.00 0.00 C ATOM 646 O LEU A 20 3.899 2.546 -2.125 1.00 0.00 O ATOM 647 CB LEU A 20 2.753 0.214 -0.260 1.00 0.00 C ATOM 648 CG LEU A 20 1.336 -0.295 0.038 1.00 0.00 C ATOM 649 CD1 LEU A 20 1.109 -1.688 -0.525 1.00 0.00 C ATOM 650 CD2 LEU A 20 1.086 -0.290 1.534 1.00 0.00 C ATOM 0 H LEU A 20 3.586 -1.727 -1.503 1.00 0.00 H new ATOM 0 HA LEU A 20 2.268 0.597 -2.330 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.466 -0.441 0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.863 1.203 0.184 1.00 0.00 H new ATOM 0 HG LEU A 20 0.631 0.378 -0.450 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.095 -2.013 -0.293 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.246 -1.670 -1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.823 -2.381 -0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.078 -0.653 1.736 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.810 -0.939 2.026 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.190 0.725 1.917 1.00 0.00 H new ATOM 662 N SER A 21 5.472 0.955 -1.859 1.00 0.00 N ATOM 663 CA SER A 21 6.604 1.867 -2.010 1.00 0.00 C ATOM 664 C SER A 21 6.524 2.672 -3.310 1.00 0.00 C ATOM 665 O SER A 21 6.968 3.819 -3.364 1.00 0.00 O ATOM 666 CB SER A 21 7.915 1.078 -1.977 1.00 0.00 C ATOM 667 OG SER A 21 7.973 0.223 -0.848 1.00 0.00 O ATOM 0 H SER A 21 5.738 -0.016 -1.697 1.00 0.00 H new ATOM 0 HA SER A 21 6.570 2.571 -1.179 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.010 0.488 -2.888 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.758 1.769 -1.956 1.00 0.00 H new ATOM 0 HG SER A 21 8.820 -0.270 -0.854 1.00 0.00 H new ATOM 673 N ALA A 22 5.972 2.057 -4.352 1.00 0.00 N ATOM 674 CA ALA A 22 5.848 2.695 -5.660 1.00 0.00 C ATOM 675 C ALA A 22 4.999 3.969 -5.623 1.00 0.00 C ATOM 676 O ALA A 22 5.319 4.948 -6.294 1.00 0.00 O ATOM 677 CB ALA A 22 5.269 1.712 -6.665 1.00 0.00 C ATOM 0 H ALA A 22 5.600 1.108 -4.315 1.00 0.00 H new ATOM 0 HA ALA A 22 6.851 2.992 -5.965 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.180 2.196 -7.638 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.927 0.847 -6.749 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.284 1.387 -6.330 1.00 0.00 H new ATOM 683 N LEU A 23 3.911 3.949 -4.858 1.00 0.00 N ATOM 684 CA LEU A 23 3.021 5.109 -4.773 1.00 0.00 C ATOM 685 C LEU A 23 3.699 6.307 -4.115 1.00 0.00 C ATOM 686 O LEU A 23 3.511 7.445 -4.542 1.00 0.00 O ATOM 687 CB LEU A 23 1.740 4.767 -4.009 1.00 0.00 C ATOM 688 CG LEU A 23 0.780 3.809 -4.718 1.00 0.00 C ATOM 689 CD1 LEU A 23 -0.513 3.690 -3.929 1.00 0.00 C ATOM 690 CD2 LEU A 23 0.492 4.276 -6.138 1.00 0.00 C ATOM 0 H LEU A 23 3.624 3.151 -4.292 1.00 0.00 H new ATOM 0 HA LEU A 23 2.768 5.380 -5.798 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.017 4.330 -3.049 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.208 5.694 -3.796 1.00 0.00 H new ATOM 0 HG LEU A 23 1.254 2.829 -4.775 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.190 3.006 -4.441 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.297 3.307 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.981 4.671 -3.848 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.193 3.577 -6.619 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.039 5.267 -6.110 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.423 4.318 -6.703 1.00 0.00 H new ATOM 702 N CYS A 24 4.472 6.056 -3.072 1.00 0.00 N ATOM 703 CA CYS A 24 5.154 7.136 -2.369 1.00 0.00 C ATOM 704 C CYS A 24 6.368 7.619 -3.160 1.00 0.00 C ATOM 705 O CYS A 24 6.848 8.738 -2.960 1.00 0.00 O ATOM 706 CB CYS A 24 5.576 6.686 -0.969 1.00 0.00 C ATOM 707 SG CYS A 24 6.025 8.059 0.147 1.00 0.00 S ATOM 0 H CYS A 24 4.644 5.124 -2.694 1.00 0.00 H new ATOM 0 HA CYS A 24 4.456 7.968 -2.271 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.761 6.118 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.426 6.009 -1.057 1.00 0.00 H new