USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 307 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 Single : A 4 GLN : amide:sc= -0.354 X(o=-0.35,f=0) USER MOD Single : A 5 THR OG1 : rot 54:sc= 0.628 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0479 USER MOD Single : A 13 SER OG : rot 89:sc= 1.23 USER MOD Single : A 14 MET CE :methyl -160:sc= -0.0795 (180deg=-0.499) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0328 USER MOD Single : A 18 SER OG : rot 72:sc= 1.2 USER MOD Single : B 11 TYR OH : rot 180:sc= 0 USER MOD Single : B 14 THR OG1 : rot 86:sc= 1.3 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 79:sc= 1.31 USER MOD Single : B 22 SER OG : rot -77:sc= 0.99 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL B 4 -6.589 0.607 4.713 1.00 0.00 N ATOM 50 CA VAL B 4 -7.493 0.640 3.573 1.00 0.00 C ATOM 51 C VAL B 4 -7.363 -0.670 2.801 1.00 0.00 C ATOM 52 O VAL B 4 -6.348 -1.359 2.914 1.00 0.00 O ATOM 53 CB VAL B 4 -7.187 1.824 2.624 1.00 0.00 C ATOM 54 CG1 VAL B 4 -8.404 2.170 1.778 1.00 0.00 C ATOM 55 CG2 VAL B 4 -6.716 3.044 3.405 1.00 0.00 C ATOM 0 HA VAL B 4 -8.508 0.770 3.950 1.00 0.00 H new ATOM 0 HB VAL B 4 -6.382 1.516 1.957 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -8.164 3.005 1.120 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -8.688 1.305 1.179 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -9.233 2.448 2.429 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -6.508 3.861 2.714 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -7.493 3.350 4.105 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -5.809 2.795 3.956 1.00 0.00 H new ATOM 65 N ARG B 5 -8.375 -1.021 2.024 1.00 0.00 N ATOM 66 CA ARG B 5 -8.336 -2.260 1.264 1.00 0.00 C ATOM 67 C ARG B 5 -7.934 -2.012 -0.184 1.00 0.00 C ATOM 68 O ARG B 5 -8.737 -1.566 -1.001 1.00 0.00 O ATOM 69 CB ARG B 5 -9.677 -2.994 1.350 1.00 0.00 C ATOM 70 CG ARG B 5 -9.730 -3.957 2.523 1.00 0.00 C ATOM 71 CD ARG B 5 -11.125 -4.507 2.774 1.00 0.00 C ATOM 72 NE ARG B 5 -11.181 -5.232 4.046 1.00 0.00 N ATOM 73 CZ ARG B 5 -11.811 -6.390 4.234 1.00 0.00 C ATOM 74 NH1 ARG B 5 -12.486 -6.954 3.237 1.00 0.00 N ATOM 75 NH2 ARG B 5 -11.744 -6.996 5.417 1.00 0.00 N ATOM 0 H ARG B 5 -9.226 -0.472 1.903 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.573 -2.900 1.708 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.483 -2.266 1.443 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -9.849 -3.542 0.424 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -9.046 -4.785 2.338 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -9.379 -3.448 3.421 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -11.846 -3.689 2.785 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -11.410 -5.172 1.959 1.00 0.00 H new ATOM 0 HE ARG B 5 -10.702 -4.819 4.846 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -12.522 -6.500 2.325 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -12.967 -7.841 3.385 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -11.211 -6.573 6.177 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -12.226 -7.883 5.564 1.00 0.00 H new ATOM 89 N LEU B 6 -6.672 -2.294 -0.477 1.00 0.00 N ATOM 90 CA LEU B 6 -6.122 -2.122 -1.814 1.00 0.00 C ATOM 91 C LEU B 6 -5.885 -3.492 -2.442 1.00 0.00 C ATOM 92 O LEU B 6 -5.071 -4.273 -1.952 1.00 0.00 O ATOM 93 CB LEU B 6 -4.801 -1.339 -1.768 1.00 0.00 C ATOM 94 CG LEU B 6 -4.875 0.114 -1.270 1.00 0.00 C ATOM 95 CD1 LEU B 6 -6.155 0.795 -1.733 1.00 0.00 C ATOM 96 CD2 LEU B 6 -4.749 0.172 0.246 1.00 0.00 C ATOM 0 H LEU B 6 -6.001 -2.648 0.205 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.835 -1.556 -2.414 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.106 -1.883 -1.128 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.374 -1.333 -2.771 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.036 0.657 -1.705 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -6.176 1.820 -1.364 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -6.191 0.801 -2.822 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -7.017 0.252 -1.345 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.804 1.209 0.576 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.560 -0.397 0.701 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.793 -0.255 0.548 1.00 0.00 H new ATOM 108 N CYS B 7 -6.585 -3.783 -3.525 1.00 0.00 N ATOM 109 CA CYS B 7 -6.455 -5.076 -4.183 1.00 0.00 C ATOM 110 C CYS B 7 -5.587 -5.007 -5.439 1.00 0.00 C ATOM 111 O CYS B 7 -5.940 -4.343 -6.412 1.00 0.00 O ATOM 112 CB CYS B 7 -7.841 -5.620 -4.534 1.00 0.00 C ATOM 113 SG CYS B 7 -8.986 -5.687 -3.117 1.00 0.00 S ATOM 0 H CYS B 7 -7.247 -3.146 -3.968 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.957 -5.749 -3.484 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -8.279 -4.997 -5.314 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.733 -6.622 -4.950 1.00 0.00 H new ATOM 118 N GLY B 8 -4.442 -5.693 -5.390 1.00 0.00 N ATOM 119 CA GLY B 8 -3.524 -5.755 -6.522 1.00 0.00 C ATOM 120 C GLY B 8 -3.115 -4.404 -7.065 1.00 0.00 C ATOM 121 O GLY B 8 -2.268 -3.731 -6.482 1.00 0.00 O ATOM 0 H GLY B 8 -4.130 -6.215 -4.571 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.629 -6.298 -6.220 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.991 -6.329 -7.322 1.00 0.00 H new ATOM 125 N LEU B 9 -3.725 -4.016 -8.182 1.00 0.00 N ATOM 126 CA LEU B 9 -3.424 -2.749 -8.841 1.00 0.00 C ATOM 127 C LEU B 9 -3.539 -1.578 -7.876 1.00 0.00 C ATOM 128 O LEU B 9 -2.706 -0.674 -7.889 1.00 0.00 O ATOM 129 CB LEU B 9 -4.362 -2.535 -10.031 1.00 0.00 C ATOM 130 CG LEU B 9 -4.264 -3.588 -11.138 1.00 0.00 C ATOM 131 CD1 LEU B 9 -5.341 -3.359 -12.186 1.00 0.00 C ATOM 132 CD2 LEU B 9 -2.883 -3.565 -11.778 1.00 0.00 C ATOM 0 H LEU B 9 -4.440 -4.570 -8.654 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.394 -2.796 -9.195 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -5.388 -2.512 -9.664 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -4.156 -1.556 -10.464 1.00 0.00 H new ATOM 0 HG LEU B 9 -4.419 -4.571 -10.693 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -5.257 -4.116 -12.966 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -6.323 -3.427 -11.719 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -5.216 -2.370 -12.626 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -2.833 -4.320 -12.562 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.698 -2.581 -12.209 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -2.128 -3.777 -11.021 1.00 0.00 H new ATOM 144 N GLU B 10 -4.565 -1.609 -7.035 1.00 0.00 N ATOM 145 CA GLU B 10 -4.785 -0.550 -6.059 1.00 0.00 C ATOM 146 C GLU B 10 -3.621 -0.489 -5.073 1.00 0.00 C ATOM 147 O GLU B 10 -3.158 0.589 -4.701 1.00 0.00 O ATOM 148 CB GLU B 10 -6.103 -0.774 -5.312 1.00 0.00 C ATOM 149 CG GLU B 10 -7.281 -1.092 -6.223 1.00 0.00 C ATOM 150 CD GLU B 10 -7.330 -0.197 -7.445 1.00 0.00 C ATOM 151 OE1 GLU B 10 -7.573 1.016 -7.290 1.00 0.00 O ATOM 152 OE2 GLU B 10 -7.090 -0.699 -8.562 1.00 0.00 O ATOM 0 H GLU B 10 -5.258 -2.357 -7.009 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.845 0.401 -6.588 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.973 -1.592 -4.603 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -6.336 0.118 -4.731 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -7.219 -2.133 -6.541 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -8.209 -0.985 -5.661 1.00 0.00 H new ATOM 159 N TYR B 11 -3.138 -1.660 -4.672 1.00 0.00 N ATOM 160 CA TYR B 11 -2.022 -1.752 -3.741 1.00 0.00 C ATOM 161 C TYR B 11 -0.749 -1.256 -4.409 1.00 0.00 C ATOM 162 O TYR B 11 -0.088 -0.345 -3.912 1.00 0.00 O ATOM 163 CB TYR B 11 -1.843 -3.200 -3.266 1.00 0.00 C ATOM 164 CG TYR B 11 -0.554 -3.445 -2.509 1.00 0.00 C ATOM 165 CD1 TYR B 11 -0.446 -3.126 -1.164 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.553 -3.997 -3.143 1.00 0.00 C ATOM 167 CE1 TYR B 11 0.727 -3.349 -0.469 1.00 0.00 C ATOM 168 CE2 TYR B 11 1.729 -4.222 -2.455 1.00 0.00 C ATOM 169 CZ TYR B 11 1.811 -3.897 -1.119 1.00 0.00 C ATOM 170 OH TYR B 11 2.979 -4.120 -0.429 1.00 0.00 O ATOM 0 H TYR B 11 -3.504 -2.561 -4.979 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.233 -1.127 -2.874 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.684 -3.469 -2.627 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.876 -3.862 -4.131 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.293 -2.696 -0.651 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.492 -4.254 -4.190 1.00 0.00 H new ATOM 0 HE1 TYR B 11 0.794 -3.095 0.579 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.581 -4.651 -2.962 1.00 0.00 H new ATOM 0 HH TYR B 11 3.645 -4.512 -1.032 1.00 0.00 H new ATOM 180 N ILE B 12 -0.430 -1.864 -5.546 1.00 0.00 N ATOM 181 CA ILE B 12 0.754 -1.511 -6.323 1.00 0.00 C ATOM 182 C ILE B 12 0.806 -0.009 -6.602 1.00 0.00 C ATOM 183 O ILE B 12 1.847 0.627 -6.432 1.00 0.00 O ATOM 184 CB ILE B 12 0.773 -2.280 -7.663 1.00 0.00 C ATOM 185 CG1 ILE B 12 0.788 -3.789 -7.414 1.00 0.00 C ATOM 186 CG2 ILE B 12 1.973 -1.872 -8.506 1.00 0.00 C ATOM 187 CD1 ILE B 12 0.439 -4.603 -8.641 1.00 0.00 C ATOM 0 H ILE B 12 -0.984 -2.616 -5.956 1.00 0.00 H new ATOM 0 HA ILE B 12 1.627 -1.788 -5.732 1.00 0.00 H new ATOM 0 HB ILE B 12 -0.133 -2.025 -8.212 1.00 0.00 H new ATOM 0 HG12 ILE B 12 1.777 -4.082 -7.062 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.083 -4.026 -6.617 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.964 -2.427 -9.444 1.00 0.00 H new ATOM 0 HG22 ILE B 12 1.924 -0.804 -8.716 1.00 0.00 H new ATOM 0 HG23 ILE B 12 2.892 -2.093 -7.962 1.00 0.00 H new ATOM 0 HD11 ILE B 12 0.468 -5.664 -8.394 1.00 0.00 H new ATOM 0 HD12 ILE B 12 -0.562 -4.337 -8.981 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.159 -4.395 -9.433 1.00 0.00 H new ATOM 199 N ARG B 13 -0.331 0.550 -7.008 1.00 0.00 N ATOM 200 CA ARG B 13 -0.431 1.973 -7.318 1.00 0.00 C ATOM 201 C ARG B 13 -0.102 2.827 -6.098 1.00 0.00 C ATOM 202 O ARG B 13 0.571 3.851 -6.210 1.00 0.00 O ATOM 203 CB ARG B 13 -1.837 2.303 -7.815 1.00 0.00 C ATOM 204 CG ARG B 13 -1.897 3.509 -8.738 1.00 0.00 C ATOM 205 CD ARG B 13 -3.310 3.740 -9.252 1.00 0.00 C ATOM 206 NE ARG B 13 -3.891 2.523 -9.825 1.00 0.00 N ATOM 207 CZ ARG B 13 -4.984 1.918 -9.349 1.00 0.00 C ATOM 208 NH1 ARG B 13 -5.632 2.424 -8.307 1.00 0.00 N ATOM 209 NH2 ARG B 13 -5.432 0.809 -9.921 1.00 0.00 N ATOM 0 H ARG B 13 -1.202 0.034 -7.131 1.00 0.00 H new ATOM 0 HA ARG B 13 0.294 2.199 -8.100 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -2.239 1.436 -8.339 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.483 2.483 -6.955 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -1.552 4.395 -8.205 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -1.221 3.360 -9.580 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -3.940 4.093 -8.435 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -3.297 4.526 -10.007 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.433 2.112 -10.638 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.297 3.280 -7.864 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -6.465 1.957 -7.949 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -4.943 0.416 -10.725 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -6.266 0.348 -9.557 1.00 0.00 H new ATOM 223 N THR B 14 -0.576 2.402 -4.938 1.00 0.00 N ATOM 224 CA THR B 14 -0.323 3.131 -3.707 1.00 0.00 C ATOM 225 C THR B 14 1.148 3.012 -3.303 1.00 0.00 C ATOM 226 O THR B 14 1.763 3.987 -2.871 1.00 0.00 O ATOM 227 CB THR B 14 -1.227 2.625 -2.565 1.00 0.00 C ATOM 228 OG1 THR B 14 -2.593 2.596 -3.004 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.112 3.518 -1.337 1.00 0.00 C ATOM 0 H THR B 14 -1.137 1.558 -4.824 1.00 0.00 H new ATOM 0 HA THR B 14 -0.555 4.180 -3.889 1.00 0.00 H new ATOM 0 HB THR B 14 -0.901 1.620 -2.295 1.00 0.00 H new ATOM 0 HG1 THR B 14 -2.773 1.746 -3.458 1.00 0.00 H new ATOM 0 HG21 THR B 14 -1.760 3.137 -0.548 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.080 3.524 -0.987 1.00 0.00 H new ATOM 0 HG23 THR B 14 -1.413 4.533 -1.596 1.00 0.00 H new ATOM 237 N VAL B 15 1.713 1.821 -3.479 1.00 0.00 N ATOM 238 CA VAL B 15 3.108 1.574 -3.133 1.00 0.00 C ATOM 239 C VAL B 15 4.044 2.438 -3.971 1.00 0.00 C ATOM 240 O VAL B 15 4.872 3.169 -3.429 1.00 0.00 O ATOM 241 CB VAL B 15 3.487 0.089 -3.312 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.975 -0.130 -3.074 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.669 -0.780 -2.374 1.00 0.00 C ATOM 0 H VAL B 15 1.224 1.011 -3.860 1.00 0.00 H new ATOM 0 HA VAL B 15 3.221 1.838 -2.081 1.00 0.00 H new ATOM 0 HB VAL B 15 3.264 -0.195 -4.340 1.00 0.00 H new ATOM 0 HG11 VAL B 15 5.213 -1.185 -3.207 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.549 0.464 -3.786 1.00 0.00 H new ATOM 0 HG13 VAL B 15 5.230 0.174 -2.059 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.947 -1.825 -2.511 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.863 -0.485 -1.343 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.609 -0.655 -2.594 1.00 0.00 H new ATOM 253 N ILE B 16 3.894 2.375 -5.292 1.00 0.00 N ATOM 254 CA ILE B 16 4.744 3.156 -6.186 1.00 0.00 C ATOM 255 C ILE B 16 4.578 4.651 -5.927 1.00 0.00 C ATOM 256 O ILE B 16 5.522 5.424 -6.083 1.00 0.00 O ATOM 257 CB ILE B 16 4.474 2.844 -7.677 1.00 0.00 C ATOM 258 CG1 ILE B 16 3.008 3.110 -8.038 1.00 0.00 C ATOM 259 CG2 ILE B 16 4.852 1.402 -7.988 1.00 0.00 C ATOM 260 CD1 ILE B 16 2.665 2.803 -9.481 1.00 0.00 C ATOM 0 H ILE B 16 3.198 1.797 -5.763 1.00 0.00 H new ATOM 0 HA ILE B 16 5.773 2.867 -5.970 1.00 0.00 H new ATOM 0 HB ILE B 16 5.092 3.506 -8.284 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.370 2.511 -7.388 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.778 4.156 -7.835 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.658 1.194 -9.040 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.911 1.250 -7.777 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.259 0.729 -7.369 1.00 0.00 H new ATOM 0 HD11 ILE B 16 1.611 3.017 -9.658 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.276 3.420 -10.139 1.00 0.00 H new ATOM 0 HD13 ILE B 16 2.861 1.750 -9.686 1.00 0.00 H new ATOM 272 N TYR B 17 3.381 5.048 -5.508 1.00 0.00 N ATOM 273 CA TYR B 17 3.103 6.444 -5.208 1.00 0.00 C ATOM 274 C TYR B 17 3.892 6.882 -3.978 1.00 0.00 C ATOM 275 O TYR B 17 4.586 7.899 -4.003 1.00 0.00 O ATOM 276 CB TYR B 17 1.604 6.655 -4.978 1.00 0.00 C ATOM 277 CG TYR B 17 1.218 8.100 -4.750 1.00 0.00 C ATOM 278 CD1 TYR B 17 1.176 9.002 -5.805 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.895 8.561 -3.479 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.824 10.322 -5.602 1.00 0.00 C ATOM 281 CE2 TYR B 17 0.542 9.880 -3.268 1.00 0.00 C ATOM 282 CZ TYR B 17 0.508 10.756 -4.332 1.00 0.00 C ATOM 283 OH TYR B 17 0.157 12.070 -4.125 1.00 0.00 O ATOM 0 H TYR B 17 2.589 4.421 -5.369 1.00 0.00 H new ATOM 0 HA TYR B 17 3.410 7.051 -6.060 1.00 0.00 H new ATOM 0 HB2 TYR B 17 1.057 6.274 -5.840 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.292 6.065 -4.116 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.423 8.666 -6.801 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.920 7.877 -2.643 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.796 11.011 -6.434 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.294 10.223 -2.274 1.00 0.00 H new ATOM 0 HH TYR B 17 -0.036 12.211 -3.175 1.00 0.00 H new ATOM 293 N ILE B 18 3.797 6.099 -2.909 1.00 0.00 N ATOM 294 CA ILE B 18 4.503 6.401 -1.669 1.00 0.00 C ATOM 295 C ILE B 18 6.013 6.324 -1.881 1.00 0.00 C ATOM 296 O ILE B 18 6.759 7.199 -1.438 1.00 0.00 O ATOM 297 CB ILE B 18 4.098 5.434 -0.533 1.00 0.00 C ATOM 298 CG1 ILE B 18 2.593 5.524 -0.265 1.00 0.00 C ATOM 299 CG2 ILE B 18 4.881 5.741 0.736 1.00 0.00 C ATOM 300 CD1 ILE B 18 2.077 4.445 0.663 1.00 0.00 C ATOM 0 H ILE B 18 3.236 5.248 -2.876 1.00 0.00 H new ATOM 0 HA ILE B 18 4.224 7.414 -1.378 1.00 0.00 H new ATOM 0 HB ILE B 18 4.335 4.417 -0.847 1.00 0.00 H new ATOM 0 HG12 ILE B 18 2.367 6.500 0.165 1.00 0.00 H new ATOM 0 HG13 ILE B 18 2.059 5.462 -1.213 1.00 0.00 H new ATOM 0 HG21 ILE B 18 4.582 5.050 1.524 1.00 0.00 H new ATOM 0 HG22 ILE B 18 5.948 5.630 0.541 1.00 0.00 H new ATOM 0 HG23 ILE B 18 4.675 6.763 1.052 1.00 0.00 H new ATOM 0 HD11 ILE B 18 1.004 4.572 0.807 1.00 0.00 H new ATOM 0 HD12 ILE B 18 2.271 3.466 0.226 1.00 0.00 H new ATOM 0 HD13 ILE B 18 2.584 4.520 1.625 1.00 0.00 H new ATOM 312 N CYS B 19 6.446 5.285 -2.587 1.00 0.00 N ATOM 313 CA CYS B 19 7.861 5.072 -2.875 1.00 0.00 C ATOM 314 C CYS B 19 8.439 6.213 -3.712 1.00 0.00 C ATOM 315 O CYS B 19 9.652 6.433 -3.726 1.00 0.00 O ATOM 316 CB CYS B 19 8.060 3.737 -3.599 1.00 0.00 C ATOM 317 SG CYS B 19 8.276 2.298 -2.495 1.00 0.00 S ATOM 0 H CYS B 19 5.830 4.570 -2.974 1.00 0.00 H new ATOM 0 HA CYS B 19 8.394 5.048 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.200 3.557 -4.245 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.934 3.816 -4.246 1.00 0.00 H new ATOM 322 N ALA B 20 7.577 6.930 -4.421 1.00 0.00 N ATOM 323 CA ALA B 20 8.020 8.050 -5.233 1.00 0.00 C ATOM 324 C ALA B 20 7.939 9.348 -4.444 1.00 0.00 C ATOM 325 O ALA B 20 8.889 10.124 -4.424 1.00 0.00 O ATOM 326 CB ALA B 20 7.200 8.158 -6.509 1.00 0.00 C ATOM 0 H ALA B 20 6.572 6.755 -4.449 1.00 0.00 H new ATOM 0 HA ALA B 20 9.059 7.872 -5.509 1.00 0.00 H new ATOM 0 HB1 ALA B 20 7.553 9.005 -7.098 1.00 0.00 H new ATOM 0 HB2 ALA B 20 7.308 7.242 -7.090 1.00 0.00 H new ATOM 0 HB3 ALA B 20 6.150 8.305 -6.255 1.00 0.00 H new ATOM 332 N SER B 21 6.811 9.558 -3.772 1.00 0.00 N ATOM 333 CA SER B 21 6.579 10.770 -2.985 1.00 0.00 C ATOM 334 C SER B 21 7.693 11.023 -1.967 1.00 0.00 C ATOM 335 O SER B 21 7.983 12.171 -1.632 1.00 0.00 O ATOM 336 CB SER B 21 5.230 10.676 -2.270 1.00 0.00 C ATOM 337 OG SER B 21 4.180 10.440 -3.194 1.00 0.00 O ATOM 0 H SER B 21 6.034 8.898 -3.756 1.00 0.00 H new ATOM 0 HA SER B 21 6.574 11.612 -3.677 1.00 0.00 H new ATOM 0 HB2 SER B 21 5.260 9.872 -1.535 1.00 0.00 H new ATOM 0 HB3 SER B 21 5.038 11.600 -1.725 1.00 0.00 H new ATOM 0 HG SER B 21 4.174 9.493 -3.448 1.00 0.00 H new ATOM 343 N SER B 22 8.328 9.955 -1.500 1.00 0.00 N ATOM 344 CA SER B 22 9.406 10.065 -0.524 1.00 0.00 C ATOM 345 C SER B 22 10.643 10.745 -1.118 1.00 0.00 C ATOM 346 O SER B 22 11.512 11.214 -0.386 1.00 0.00 O ATOM 347 CB SER B 22 9.766 8.672 -0.009 1.00 0.00 C ATOM 348 OG SER B 22 9.380 7.678 -0.946 1.00 0.00 O ATOM 0 H SER B 22 8.114 8.999 -1.783 1.00 0.00 H new ATOM 0 HA SER B 22 9.058 10.687 0.301 1.00 0.00 H new ATOM 0 HB2 SER B 22 10.839 8.611 0.172 1.00 0.00 H new ATOM 0 HB3 SER B 22 9.271 8.492 0.945 1.00 0.00 H new ATOM 0 HG SER B 22 8.412 7.538 -0.894 1.00 0.00 H new ATOM 354 N ARG B 23 10.714 10.805 -2.444 1.00 0.00 N ATOM 355 CA ARG B 23 11.851 11.423 -3.116 1.00 0.00 C ATOM 356 C ARG B 23 11.441 12.723 -3.799 1.00 0.00 C ATOM 357 O ARG B 23 12.259 13.389 -4.431 1.00 0.00 O ATOM 358 CB ARG B 23 12.457 10.452 -4.136 1.00 0.00 C ATOM 359 CG ARG B 23 11.719 10.395 -5.464 1.00 0.00 C ATOM 360 CD ARG B 23 12.056 9.127 -6.230 1.00 0.00 C ATOM 361 NE ARG B 23 11.743 7.922 -5.457 1.00 0.00 N ATOM 362 CZ ARG B 23 12.457 6.797 -5.500 1.00 0.00 C ATOM 363 NH1 ARG B 23 13.528 6.711 -6.286 1.00 0.00 N ATOM 364 NH2 ARG B 23 12.097 5.759 -4.754 1.00 0.00 N ATOM 0 H ARG B 23 10.001 10.435 -3.072 1.00 0.00 H new ATOM 0 HA ARG B 23 12.604 11.659 -2.364 1.00 0.00 H new ATOM 0 HB2 ARG B 23 13.492 10.738 -4.321 1.00 0.00 H new ATOM 0 HB3 ARG B 23 12.476 9.453 -3.701 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.644 10.441 -5.287 1.00 0.00 H new ATOM 0 HG3 ARG B 23 11.980 11.266 -6.065 1.00 0.00 H new ATOM 0 HD2 ARG B 23 11.501 9.111 -7.168 1.00 0.00 H new ATOM 0 HD3 ARG B 23 13.115 9.129 -6.487 1.00 0.00 H new ATOM 0 HE ARG B 23 10.926 7.946 -4.847 1.00 0.00 H new ATOM 0 HH11 ARG B 23 13.806 7.508 -6.859 1.00 0.00 H new ATOM 0 HH12 ARG B 23 14.071 5.848 -6.315 1.00 0.00 H new ATOM 0 HH21 ARG B 23 11.277 5.824 -4.151 1.00 0.00 H new ATOM 0 HH22 ARG B 23 12.641 4.896 -4.784 1.00 0.00 H new ATOM 378 N TRP B 24 10.170 13.077 -3.671 1.00 0.00 N ATOM 379 CA TRP B 24 9.657 14.297 -4.277 1.00 0.00 C ATOM 380 C TRP B 24 9.378 15.346 -3.207 1.00 0.00 C ATOM 381 O TRP B 24 9.685 16.524 -3.381 1.00 0.00 O ATOM 382 CB TRP B 24 8.382 14.017 -5.081 1.00 0.00 C ATOM 383 CG TRP B 24 8.571 13.060 -6.226 1.00 0.00 C ATOM 384 CD1 TRP B 24 7.795 11.977 -6.515 1.00 0.00 C ATOM 385 CD2 TRP B 24 9.590 13.099 -7.236 1.00 0.00 C ATOM 386 NE1 TRP B 24 8.264 11.341 -7.637 1.00 0.00 N ATOM 387 CE2 TRP B 24 9.364 12.009 -8.099 1.00 0.00 C ATOM 388 CE3 TRP B 24 10.669 13.946 -7.496 1.00 0.00 C ATOM 389 CZ2 TRP B 24 10.177 11.747 -9.199 1.00 0.00 C ATOM 390 CZ3 TRP B 24 11.475 13.685 -8.587 1.00 0.00 C ATOM 391 CH2 TRP B 24 11.225 12.594 -9.427 1.00 0.00 C ATOM 0 H TRP B 24 9.476 12.537 -3.154 1.00 0.00 H new ATOM 0 HA TRP B 24 10.417 14.679 -4.959 1.00 0.00 H new ATOM 0 HB2 TRP B 24 7.623 13.616 -4.409 1.00 0.00 H new ATOM 0 HB3 TRP B 24 7.997 14.960 -5.470 1.00 0.00 H new ATOM 0 HD1 TRP B 24 6.934 11.664 -5.943 1.00 0.00 H new ATOM 0 HE1 TRP B 24 7.858 10.505 -8.058 1.00 0.00 H new ATOM 0 HE3 TRP B 24 10.870 14.791 -6.855 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 9.986 10.905 -9.848 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 12.313 14.334 -8.795 1.00 0.00 H new ATOM 0 HH2 TRP B 24 11.873 12.418 -10.273 1.00 0.00 H new ATOM 420 N ASP A 2 -0.383 -12.781 2.758 1.00 0.00 N ATOM 421 CA ASP A 2 0.705 -11.952 2.259 1.00 0.00 C ATOM 422 C ASP A 2 0.331 -10.485 2.443 1.00 0.00 C ATOM 423 O ASP A 2 -0.847 -10.172 2.573 1.00 0.00 O ATOM 424 CB ASP A 2 0.998 -12.288 0.787 1.00 0.00 C ATOM 425 CG ASP A 2 1.461 -11.095 -0.026 1.00 0.00 C ATOM 426 OD1 ASP A 2 2.608 -10.644 0.159 1.00 0.00 O ATOM 427 OD2 ASP A 2 0.669 -10.600 -0.847 1.00 0.00 O ATOM 0 HA ASP A 2 1.618 -12.150 2.821 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.762 -13.064 0.745 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.098 -12.701 0.331 1.00 0.00 H new ATOM 432 N LEU A 3 1.316 -9.593 2.470 1.00 0.00 N ATOM 433 CA LEU A 3 1.046 -8.171 2.664 1.00 0.00 C ATOM 434 C LEU A 3 0.112 -7.636 1.581 1.00 0.00 C ATOM 435 O LEU A 3 -0.941 -7.085 1.885 1.00 0.00 O ATOM 436 CB LEU A 3 2.349 -7.363 2.684 1.00 0.00 C ATOM 437 CG LEU A 3 2.185 -5.868 2.993 1.00 0.00 C ATOM 438 CD1 LEU A 3 1.483 -5.663 4.327 1.00 0.00 C ATOM 439 CD2 LEU A 3 3.535 -5.169 2.997 1.00 0.00 C ATOM 0 H LEU A 3 2.303 -9.827 2.361 1.00 0.00 H new ATOM 0 HA LEU A 3 0.553 -8.059 3.630 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.018 -7.800 3.426 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.837 -7.466 1.715 1.00 0.00 H new ATOM 0 HG LEU A 3 1.568 -5.430 2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.379 -4.596 4.523 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.496 -6.124 4.293 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.071 -6.122 5.122 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.396 -4.111 3.218 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.175 -5.617 3.757 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.004 -5.277 2.019 1.00 0.00 H new ATOM 451 N GLN A 4 0.483 -7.839 0.322 1.00 0.00 N ATOM 452 CA GLN A 4 -0.324 -7.362 -0.801 1.00 0.00 C ATOM 453 C GLN A 4 -1.677 -8.062 -0.800 1.00 0.00 C ATOM 454 O GLN A 4 -2.713 -7.458 -1.085 1.00 0.00 O ATOM 455 CB GLN A 4 0.386 -7.623 -2.136 1.00 0.00 C ATOM 456 CG GLN A 4 1.905 -7.561 -2.056 1.00 0.00 C ATOM 457 CD GLN A 4 2.575 -8.424 -3.103 1.00 0.00 C ATOM 458 OE1 GLN A 4 2.878 -7.966 -4.203 1.00 0.00 O ATOM 459 NE2 GLN A 4 2.805 -9.683 -2.768 1.00 0.00 N ATOM 0 H GLN A 4 1.335 -8.329 0.051 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.466 -6.287 -0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.092 -8.606 -2.505 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.041 -6.892 -2.867 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.230 -6.528 -2.179 1.00 0.00 H new ATOM 0 HG3 GLN A 4 2.227 -7.881 -1.065 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.537 -10.022 -1.844 1.00 0.00 H new ATOM 0 HE22 GLN A 4 3.250 -10.315 -3.434 1.00 0.00 H new ATOM 468 N THR A 5 -1.642 -9.342 -0.474 1.00 0.00 N ATOM 469 CA THR A 5 -2.830 -10.170 -0.412 1.00 0.00 C ATOM 470 C THR A 5 -3.795 -9.689 0.676 1.00 0.00 C ATOM 471 O THR A 5 -4.958 -9.390 0.394 1.00 0.00 O ATOM 472 CB THR A 5 -2.441 -11.642 -0.162 1.00 0.00 C ATOM 473 OG1 THR A 5 -1.553 -12.086 -1.197 1.00 0.00 O ATOM 474 CG2 THR A 5 -3.670 -12.538 -0.128 1.00 0.00 C ATOM 0 H THR A 5 -0.781 -9.838 -0.243 1.00 0.00 H new ATOM 0 HA THR A 5 -3.341 -10.090 -1.372 1.00 0.00 H new ATOM 0 HB THR A 5 -1.945 -11.704 0.807 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.788 -11.477 -1.255 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.364 -13.569 0.050 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.335 -12.214 0.673 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.193 -12.474 -1.082 1.00 0.00 H new ATOM 482 N LEU A 6 -3.298 -9.575 1.908 1.00 0.00 N ATOM 483 CA LEU A 6 -4.120 -9.145 3.036 1.00 0.00 C ATOM 484 C LEU A 6 -4.654 -7.742 2.818 1.00 0.00 C ATOM 485 O LEU A 6 -5.670 -7.379 3.393 1.00 0.00 O ATOM 486 CB LEU A 6 -3.340 -9.200 4.350 1.00 0.00 C ATOM 487 CG LEU A 6 -4.169 -8.955 5.613 1.00 0.00 C ATOM 488 CD1 LEU A 6 -4.933 -10.211 6.004 1.00 0.00 C ATOM 489 CD2 LEU A 6 -3.276 -8.493 6.754 1.00 0.00 C ATOM 0 H LEU A 6 -2.327 -9.775 2.149 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.959 -9.837 3.102 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.865 -10.178 4.431 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.541 -8.460 4.310 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.893 -8.167 5.403 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.516 -10.017 6.904 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.602 -10.497 5.193 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.229 -11.020 6.196 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.882 -8.323 7.644 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.529 -9.258 6.964 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.777 -7.566 6.473 1.00 0.00 H new ATOM 501 N CYS A 7 -3.973 -6.956 1.991 1.00 0.00 N ATOM 502 CA CYS A 7 -4.422 -5.601 1.692 1.00 0.00 C ATOM 503 C CYS A 7 -5.825 -5.638 1.097 1.00 0.00 C ATOM 504 O CYS A 7 -6.584 -4.679 1.208 1.00 0.00 O ATOM 505 CB CYS A 7 -3.461 -4.905 0.728 1.00 0.00 C ATOM 506 SG CYS A 7 -1.916 -4.325 1.499 1.00 0.00 S ATOM 0 H CYS A 7 -3.112 -7.232 1.518 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.440 -5.033 2.622 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.214 -5.593 -0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.970 -4.053 0.277 1.00 0.00 H new ATOM 511 N CYS A 8 -6.160 -6.759 0.473 1.00 0.00 N ATOM 512 CA CYS A 8 -7.472 -6.945 -0.118 1.00 0.00 C ATOM 513 C CYS A 8 -8.350 -7.759 0.828 1.00 0.00 C ATOM 514 O CYS A 8 -9.536 -7.471 0.994 1.00 0.00 O ATOM 515 CB CYS A 8 -7.349 -7.651 -1.471 1.00 0.00 C ATOM 516 SG CYS A 8 -8.866 -7.612 -2.483 1.00 0.00 S ATOM 0 H CYS A 8 -5.534 -7.557 0.364 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.932 -5.970 -0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.539 -7.190 -2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.067 -8.690 -1.300 1.00 0.00 H new ATOM 521 N THR A 9 -7.749 -8.770 1.459 1.00 0.00 N ATOM 522 CA THR A 9 -8.463 -9.632 2.393 1.00 0.00 C ATOM 523 C THR A 9 -8.986 -8.847 3.594 1.00 0.00 C ATOM 524 O THR A 9 -10.147 -8.996 3.976 1.00 0.00 O ATOM 525 CB THR A 9 -7.560 -10.772 2.903 1.00 0.00 C ATOM 526 OG1 THR A 9 -6.642 -11.169 1.878 1.00 0.00 O ATOM 527 CG2 THR A 9 -8.392 -11.971 3.335 1.00 0.00 C ATOM 0 H THR A 9 -6.765 -9.010 1.337 1.00 0.00 H new ATOM 0 HA THR A 9 -9.306 -10.052 1.845 1.00 0.00 H new ATOM 0 HB THR A 9 -7.004 -10.404 3.765 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.072 -11.892 2.212 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.732 -12.762 3.691 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.069 -11.675 4.137 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.972 -12.336 2.487 1.00 0.00 H new ATOM 535 N ASP A 10 -8.129 -8.017 4.186 1.00 0.00 N ATOM 536 CA ASP A 10 -8.524 -7.224 5.346 1.00 0.00 C ATOM 537 C ASP A 10 -8.157 -5.751 5.180 1.00 0.00 C ATOM 538 O ASP A 10 -8.960 -4.864 5.475 1.00 0.00 O ATOM 539 CB ASP A 10 -7.892 -7.774 6.619 1.00 0.00 C ATOM 540 CG ASP A 10 -8.813 -7.601 7.811 1.00 0.00 C ATOM 541 OD1 ASP A 10 -9.965 -7.140 7.609 1.00 0.00 O ATOM 542 OD2 ASP A 10 -8.397 -7.934 8.938 1.00 0.00 O ATOM 0 H ASP A 10 -7.165 -7.877 3.884 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.609 -7.295 5.426 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.661 -8.831 6.486 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.948 -7.263 6.809 1.00 0.00 H new ATOM 547 N GLY A 11 -6.949 -5.486 4.710 1.00 0.00 N ATOM 548 CA GLY A 11 -6.527 -4.117 4.504 1.00 0.00 C ATOM 549 C GLY A 11 -5.165 -3.817 5.093 1.00 0.00 C ATOM 550 O GLY A 11 -4.689 -4.524 5.978 1.00 0.00 O ATOM 0 H GLY A 11 -6.254 -6.192 4.468 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.507 -3.907 3.435 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.263 -3.446 4.947 1.00 0.00 H new ATOM 554 N CYS A 12 -4.538 -2.766 4.583 1.00 0.00 N ATOM 555 CA CYS A 12 -3.228 -2.334 5.050 1.00 0.00 C ATOM 556 C CYS A 12 -3.230 -0.820 5.192 1.00 0.00 C ATOM 557 O CYS A 12 -3.975 -0.133 4.492 1.00 0.00 O ATOM 558 CB CYS A 12 -2.129 -2.760 4.076 1.00 0.00 C ATOM 559 SG CYS A 12 -2.265 -4.479 3.492 1.00 0.00 S ATOM 0 H CYS A 12 -4.923 -2.189 3.835 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.025 -2.802 6.013 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.147 -2.094 3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.161 -2.629 4.560 1.00 0.00 H new ATOM 564 N SER A 13 -2.411 -0.296 6.083 1.00 0.00 N ATOM 565 CA SER A 13 -2.364 1.139 6.298 1.00 0.00 C ATOM 566 C SER A 13 -1.307 1.803 5.421 1.00 0.00 C ATOM 567 O SER A 13 -0.413 1.140 4.889 1.00 0.00 O ATOM 568 CB SER A 13 -2.097 1.433 7.769 1.00 0.00 C ATOM 569 OG SER A 13 -2.497 0.343 8.589 1.00 0.00 O ATOM 0 H SER A 13 -1.773 -0.837 6.667 1.00 0.00 H new ATOM 0 HA SER A 13 -3.331 1.556 6.017 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.036 1.633 7.916 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.635 2.333 8.067 1.00 0.00 H new ATOM 0 HG SER A 13 -1.753 -0.289 8.679 1.00 0.00 H new ATOM 575 N MET A 14 -1.416 3.119 5.282 1.00 0.00 N ATOM 576 CA MET A 14 -0.483 3.892 4.473 1.00 0.00 C ATOM 577 C MET A 14 0.904 3.855 5.086 1.00 0.00 C ATOM 578 O MET A 14 1.907 3.696 4.387 1.00 0.00 O ATOM 579 CB MET A 14 -0.962 5.338 4.351 1.00 0.00 C ATOM 580 CG MET A 14 -0.268 6.122 3.247 1.00 0.00 C ATOM 581 SD MET A 14 -0.939 7.783 3.040 1.00 0.00 S ATOM 582 CE MET A 14 -2.584 7.416 2.432 1.00 0.00 C ATOM 0 H MET A 14 -2.148 3.676 5.723 1.00 0.00 H new ATOM 0 HA MET A 14 -0.438 3.449 3.478 1.00 0.00 H new ATOM 0 HB2 MET A 14 -2.036 5.341 4.166 1.00 0.00 H new ATOM 0 HB3 MET A 14 -0.801 5.846 5.302 1.00 0.00 H new ATOM 0 HG2 MET A 14 0.797 6.191 3.471 1.00 0.00 H new ATOM 0 HG3 MET A 14 -0.362 5.578 2.307 1.00 0.00 H new ATOM 0 HE1 MET A 14 -2.990 8.294 1.929 1.00 0.00 H new ATOM 0 HE2 MET A 14 -2.535 6.585 1.728 1.00 0.00 H new ATOM 0 HE3 MET A 14 -3.229 7.145 3.268 1.00 0.00 H new ATOM 592 N THR A 15 0.943 3.999 6.396 1.00 0.00 N ATOM 593 CA THR A 15 2.194 3.975 7.143 1.00 0.00 C ATOM 594 C THR A 15 2.919 2.646 6.946 1.00 0.00 C ATOM 595 O THR A 15 4.136 2.617 6.758 1.00 0.00 O ATOM 596 CB THR A 15 1.952 4.211 8.645 1.00 0.00 C ATOM 597 OG1 THR A 15 0.737 3.570 9.051 1.00 0.00 O ATOM 598 CG2 THR A 15 1.874 5.699 8.954 1.00 0.00 C ATOM 0 H THR A 15 0.114 4.136 6.975 1.00 0.00 H new ATOM 0 HA THR A 15 2.817 4.782 6.758 1.00 0.00 H new ATOM 0 HB THR A 15 2.790 3.785 9.197 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.590 3.723 10.008 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.703 5.841 10.021 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.810 6.179 8.670 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.053 6.145 8.392 1.00 0.00 H new ATOM 606 N ASP A 16 2.158 1.555 6.981 1.00 0.00 N ATOM 607 CA ASP A 16 2.707 0.213 6.791 1.00 0.00 C ATOM 608 C ASP A 16 3.416 0.132 5.447 1.00 0.00 C ATOM 609 O ASP A 16 4.533 -0.373 5.344 1.00 0.00 O ATOM 610 CB ASP A 16 1.600 -0.854 6.839 1.00 0.00 C ATOM 611 CG ASP A 16 0.588 -0.643 7.955 1.00 0.00 C ATOM 612 OD1 ASP A 16 0.867 0.130 8.898 1.00 0.00 O ATOM 613 OD2 ASP A 16 -0.513 -1.230 7.877 1.00 0.00 O ATOM 0 H ASP A 16 1.151 1.574 7.141 1.00 0.00 H new ATOM 0 HA ASP A 16 3.412 0.022 7.600 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.076 -0.863 5.883 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.060 -1.835 6.959 1.00 0.00 H new ATOM 618 N LEU A 17 2.755 0.651 4.419 1.00 0.00 N ATOM 619 CA LEU A 17 3.307 0.656 3.071 1.00 0.00 C ATOM 620 C LEU A 17 4.523 1.574 2.997 1.00 0.00 C ATOM 621 O LEU A 17 5.484 1.290 2.289 1.00 0.00 O ATOM 622 CB LEU A 17 2.247 1.109 2.063 1.00 0.00 C ATOM 623 CG LEU A 17 1.454 -0.013 1.387 1.00 0.00 C ATOM 624 CD1 LEU A 17 0.739 -0.875 2.417 1.00 0.00 C ATOM 625 CD2 LEU A 17 0.455 0.567 0.398 1.00 0.00 C ATOM 0 H LEU A 17 1.831 1.076 4.495 1.00 0.00 H new ATOM 0 HA LEU A 17 3.618 -0.359 2.823 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.545 1.769 2.573 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.737 1.701 1.289 1.00 0.00 H new ATOM 0 HG LEU A 17 2.158 -0.646 0.846 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.184 -1.664 1.909 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.472 -1.322 3.089 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.049 -0.258 2.992 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.101 -0.243 -0.075 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.238 1.224 0.924 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.987 1.136 -0.365 1.00 0.00 H new ATOM 637 N SER A 18 4.477 2.671 3.745 1.00 0.00 N ATOM 638 CA SER A 18 5.578 3.625 3.774 1.00 0.00 C ATOM 639 C SER A 18 6.821 2.976 4.374 1.00 0.00 C ATOM 640 O SER A 18 7.939 3.242 3.941 1.00 0.00 O ATOM 641 CB SER A 18 5.187 4.867 4.578 1.00 0.00 C ATOM 642 OG SER A 18 3.977 5.428 4.094 1.00 0.00 O ATOM 0 H SER A 18 3.687 2.921 4.340 1.00 0.00 H new ATOM 0 HA SER A 18 5.801 3.931 2.752 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.074 4.603 5.629 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.984 5.608 4.519 1.00 0.00 H new ATOM 0 HG SER A 18 3.226 4.847 4.338 1.00 0.00 H new ATOM 648 N ALA A 19 6.611 2.107 5.360 1.00 0.00 N ATOM 649 CA ALA A 19 7.711 1.401 6.006 1.00 0.00 C ATOM 650 C ALA A 19 8.355 0.428 5.025 1.00 0.00 C ATOM 651 O ALA A 19 9.530 0.086 5.147 1.00 0.00 O ATOM 652 CB ALA A 19 7.218 0.666 7.243 1.00 0.00 C ATOM 0 H ALA A 19 5.688 1.876 5.728 1.00 0.00 H new ATOM 0 HA ALA A 19 8.460 2.129 6.318 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.052 0.144 7.713 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.795 1.382 7.947 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.453 -0.056 6.957 1.00 0.00 H new ATOM 658 N LEU A 20 7.566 -0.009 4.052 1.00 0.00 N ATOM 659 CA LEU A 20 8.039 -0.923 3.025 1.00 0.00 C ATOM 660 C LEU A 20 8.765 -0.135 1.941 1.00 0.00 C ATOM 661 O LEU A 20 9.633 -0.656 1.241 1.00 0.00 O ATOM 662 CB LEU A 20 6.858 -1.684 2.416 1.00 0.00 C ATOM 663 CG LEU A 20 7.227 -2.926 1.605 1.00 0.00 C ATOM 664 CD1 LEU A 20 7.366 -4.131 2.519 1.00 0.00 C ATOM 665 CD2 LEU A 20 6.187 -3.186 0.526 1.00 0.00 C ATOM 0 H LEU A 20 6.587 0.259 3.954 1.00 0.00 H new ATOM 0 HA LEU A 20 8.726 -1.642 3.471 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.186 -1.983 3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.301 -1.003 1.772 1.00 0.00 H new ATOM 0 HG LEU A 20 8.186 -2.751 1.118 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.629 -5.008 1.927 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.148 -3.942 3.254 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.421 -4.309 3.032 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.466 -4.074 -0.042 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.213 -3.343 0.990 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.136 -2.328 -0.144 1.00 0.00 H new ATOM 677 N CYS A 21 8.408 1.137 1.831 1.00 0.00 N ATOM 678 CA CYS A 21 8.998 2.030 0.846 1.00 0.00 C ATOM 679 C CYS A 21 10.246 2.705 1.407 1.00 0.00 C ATOM 680 O CYS A 21 10.335 3.931 1.459 1.00 0.00 O ATOM 681 CB CYS A 21 7.970 3.083 0.424 1.00 0.00 C ATOM 682 SG CYS A 21 6.936 2.592 -0.996 1.00 0.00 S ATOM 0 H CYS A 21 7.702 1.578 2.421 1.00 0.00 H new ATOM 0 HA CYS A 21 9.292 1.445 -0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.322 3.302 1.272 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.493 4.006 0.176 1.00 0.00 H new