USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 324 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: B 11 CYS SG : rot -135:sc= -0.969 USER MOD Set 1.2: B 14 CYS SG : rot 133:sc= -0.308 USER MOD Set 1.3: B 27 SER OG : rot -130:sc=-0.00199 USER MOD Set 1.4: B 31 HIS : no HE2:sc= 0.0665 X(o=-6,f=-5.6!) USER MOD Set 1.5: B 35 HIS : no HE2:sc= -4.78! C(o=-6!,f=-5.6!) USER MOD Set 2.1: B 23 CYS SG : rot -127:sc= 1.02 USER MOD Set 2.2: B 26 CYS SG : rot 71:sc= 0.49 USER MOD Set 2.3: B 48 CYS SG : rot 163:sc= 0.382 USER MOD Set 2.4: B 51 CYS SG : rot 26:sc= 0.596 USER MOD Single : B 25 THR OG1 : rot 180:sc= 0.00123 USER MOD Single : B 44 THR OG1 : rot 43:sc= -1.01! USER MOD Single : B 47 ASN :FLIP amide:sc= -0.0267 F(o=-0.88,f=-0.027) USER MOD Single : B 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU B 8 10.775 -2.299 0.638 1.00 1.35 N ATOM 100 CA LEU B 8 10.373 -0.931 0.389 1.00 1.05 C ATOM 101 C LEU B 8 11.579 -0.114 -0.054 1.00 0.94 C ATOM 102 O LEU B 8 11.524 1.112 -0.150 1.00 1.20 O ATOM 103 CB LEU B 8 9.688 -0.327 1.628 1.00 1.07 C ATOM 104 CG LEU B 8 10.475 -0.396 2.946 1.00 1.19 C ATOM 105 CD1 LEU B 8 11.485 0.740 3.054 1.00 1.32 C ATOM 106 CD2 LEU B 8 9.518 -0.373 4.127 1.00 1.43 C ATOM 0 HA LEU B 8 9.639 -0.912 -0.417 1.00 1.05 H new ATOM 0 HB2 LEU B 8 9.464 0.719 1.418 1.00 1.07 H new ATOM 0 HB3 LEU B 8 8.734 -0.835 1.773 1.00 1.07 H new ATOM 0 HG LEU B 8 11.032 -1.333 2.958 1.00 1.19 H new ATOM 0 HD11 LEU B 8 12.023 0.660 3.998 1.00 1.32 H new ATOM 0 HD12 LEU B 8 12.192 0.678 2.227 1.00 1.32 H new ATOM 0 HD13 LEU B 8 10.963 1.696 3.014 1.00 1.32 H new ATOM 0 HD21 LEU B 8 10.086 -0.422 5.056 1.00 1.43 H new ATOM 0 HD22 LEU B 8 8.936 0.548 4.106 1.00 1.43 H new ATOM 0 HD23 LEU B 8 8.845 -1.229 4.067 1.00 1.43 H new ATOM 118 N ASP B 9 12.655 -0.827 -0.362 1.00 0.94 N ATOM 119 CA ASP B 9 13.893 -0.210 -0.815 1.00 1.23 C ATOM 120 C ASP B 9 13.710 0.317 -2.231 1.00 1.14 C ATOM 121 O ASP B 9 14.265 1.346 -2.607 1.00 1.47 O ATOM 122 CB ASP B 9 15.041 -1.223 -0.766 1.00 1.62 C ATOM 123 CG ASP B 9 16.394 -0.596 -1.045 1.00 2.10 C ATOM 124 OD1 ASP B 9 16.753 -0.460 -2.234 1.00 2.61 O ATOM 125 OD2 ASP B 9 17.100 -0.228 -0.088 1.00 2.46 O ATOM 0 H ASP B 9 12.693 -1.845 -0.305 1.00 0.94 H new ATOM 0 HA ASP B 9 14.142 0.621 -0.155 1.00 1.23 H new ATOM 0 HB2 ASP B 9 15.061 -1.695 0.216 1.00 1.62 H new ATOM 0 HB3 ASP B 9 14.854 -2.012 -1.495 1.00 1.62 H new ATOM 130 N GLU B 10 12.893 -0.393 -3.001 1.00 0.84 N ATOM 131 CA GLU B 10 12.548 0.028 -4.353 1.00 0.80 C ATOM 132 C GLU B 10 11.260 0.837 -4.349 1.00 0.65 C ATOM 133 O GLU B 10 10.739 1.211 -5.400 1.00 0.75 O ATOM 134 CB GLU B 10 12.398 -1.181 -5.276 1.00 0.91 C ATOM 135 CG GLU B 10 13.716 -1.835 -5.635 1.00 1.39 C ATOM 136 CD GLU B 10 14.647 -0.888 -6.362 1.00 2.01 C ATOM 137 OE1 GLU B 10 14.187 -0.179 -7.284 1.00 2.28 O ATOM 138 OE2 GLU B 10 15.845 -0.851 -6.022 1.00 2.67 O ATOM 0 H GLU B 10 12.456 -1.267 -2.710 1.00 0.84 H new ATOM 0 HA GLU B 10 13.358 0.655 -4.726 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.755 -1.918 -4.795 1.00 0.91 H new ATOM 0 HB3 GLU B 10 11.895 -0.869 -6.191 1.00 0.91 H new ATOM 0 HG2 GLU B 10 14.201 -2.192 -4.727 1.00 1.39 H new ATOM 0 HG3 GLU B 10 13.528 -2.708 -6.260 1.00 1.39 H new ATOM 145 N CYS B 11 10.759 1.112 -3.158 1.00 0.50 N ATOM 146 CA CYS B 11 9.536 1.871 -3.007 1.00 0.37 C ATOM 147 C CYS B 11 9.886 3.292 -2.596 1.00 0.30 C ATOM 148 O CYS B 11 10.028 3.595 -1.407 1.00 0.30 O ATOM 149 CB CYS B 11 8.644 1.202 -1.958 1.00 0.34 C ATOM 150 SG CYS B 11 6.962 1.866 -1.827 1.00 0.26 S ATOM 0 H CYS B 11 11.185 0.818 -2.279 1.00 0.50 H new ATOM 0 HA CYS B 11 8.990 1.900 -3.950 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.579 0.138 -2.186 1.00 0.34 H new ATOM 0 HB3 CYS B 11 9.128 1.290 -0.985 1.00 0.34 H new ATOM 0 HG CYS B 11 6.652 2.019 -0.574 1.00 0.26 H new ATOM 155 N GLU B 12 10.024 4.157 -3.590 1.00 0.31 N ATOM 156 CA GLU B 12 10.419 5.538 -3.366 1.00 0.32 C ATOM 157 C GLU B 12 9.371 6.268 -2.548 1.00 0.24 C ATOM 158 O GLU B 12 9.684 7.175 -1.783 1.00 0.27 O ATOM 159 CB GLU B 12 10.619 6.241 -4.706 1.00 0.45 C ATOM 160 CG GLU B 12 11.126 7.664 -4.582 1.00 1.12 C ATOM 161 CD GLU B 12 11.243 8.355 -5.920 1.00 1.78 C ATOM 162 OE1 GLU B 12 10.218 8.844 -6.431 1.00 2.04 O ATOM 163 OE2 GLU B 12 12.366 8.416 -6.466 1.00 2.54 O ATOM 0 H GLU B 12 9.866 3.922 -4.570 1.00 0.31 H new ATOM 0 HA GLU B 12 11.357 5.547 -2.810 1.00 0.32 H new ATOM 0 HB2 GLU B 12 11.324 5.665 -5.306 1.00 0.45 H new ATOM 0 HB3 GLU B 12 9.672 6.248 -5.246 1.00 0.45 H new ATOM 0 HG2 GLU B 12 10.452 8.232 -3.941 1.00 1.12 H new ATOM 0 HG3 GLU B 12 12.100 7.658 -4.093 1.00 1.12 H new ATOM 170 N VAL B 13 8.128 5.854 -2.690 1.00 0.23 N ATOM 171 CA VAL B 13 7.053 6.481 -1.959 1.00 0.22 C ATOM 172 C VAL B 13 7.137 6.134 -0.471 1.00 0.19 C ATOM 173 O VAL B 13 6.865 6.974 0.376 1.00 0.22 O ATOM 174 CB VAL B 13 5.675 6.124 -2.557 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.507 4.627 -2.690 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.554 6.720 -1.725 1.00 0.81 C ATOM 0 H VAL B 13 7.841 5.090 -3.302 1.00 0.23 H new ATOM 0 HA VAL B 13 7.165 7.561 -2.054 1.00 0.22 H new ATOM 0 HB VAL B 13 5.624 6.556 -3.557 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.527 4.407 -3.114 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.283 4.231 -3.345 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.590 4.163 -1.707 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.593 6.455 -2.166 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.607 6.329 -0.709 1.00 0.81 H new ATOM 0 HG23 VAL B 13 4.656 7.805 -1.702 1.00 0.81 H new ATOM 186 N CYS B 14 7.556 4.907 -0.152 1.00 0.20 N ATOM 187 CA CYS B 14 7.848 4.549 1.240 1.00 0.22 C ATOM 188 C CYS B 14 9.008 5.382 1.759 1.00 0.22 C ATOM 189 O CYS B 14 9.071 5.723 2.939 1.00 0.28 O ATOM 190 CB CYS B 14 8.198 3.069 1.378 1.00 0.29 C ATOM 191 SG CYS B 14 6.824 2.017 1.893 1.00 0.37 S ATOM 0 H CYS B 14 7.699 4.155 -0.826 1.00 0.20 H new ATOM 0 HA CYS B 14 6.950 4.749 1.825 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.576 2.708 0.422 1.00 0.29 H new ATOM 0 HB3 CYS B 14 9.008 2.966 2.100 1.00 0.29 H new ATOM 0 HG CYS B 14 6.769 0.969 1.126 1.00 0.37 H new ATOM 196 N ARG B 15 9.916 5.701 0.855 1.00 0.22 N ATOM 197 CA ARG B 15 11.079 6.512 1.172 1.00 0.28 C ATOM 198 C ARG B 15 10.647 7.934 1.519 1.00 0.26 C ATOM 199 O ARG B 15 11.190 8.562 2.426 1.00 0.32 O ATOM 200 CB ARG B 15 12.013 6.509 -0.034 1.00 0.38 C ATOM 201 CG ARG B 15 13.348 7.185 0.184 1.00 1.13 C ATOM 202 CD ARG B 15 14.192 7.110 -1.078 1.00 1.15 C ATOM 203 NE ARG B 15 14.302 5.735 -1.575 1.00 1.70 N ATOM 204 CZ ARG B 15 14.549 5.413 -2.844 1.00 1.95 C ATOM 205 NH1 ARG B 15 14.775 6.362 -3.742 1.00 1.61 N ATOM 206 NH2 ARG B 15 14.586 4.137 -3.211 1.00 2.84 N ATOM 0 H ARG B 15 9.869 5.405 -0.120 1.00 0.22 H new ATOM 0 HA ARG B 15 11.600 6.101 2.036 1.00 0.28 H new ATOM 0 HB2 ARG B 15 12.191 5.476 -0.333 1.00 0.38 H new ATOM 0 HB3 ARG B 15 11.507 6.999 -0.866 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.194 8.227 0.465 1.00 1.13 H new ATOM 0 HG3 ARG B 15 13.874 6.707 1.010 1.00 1.13 H new ATOM 0 HD2 ARG B 15 13.751 7.742 -1.849 1.00 1.15 H new ATOM 0 HD3 ARG B 15 15.188 7.504 -0.874 1.00 1.15 H new ATOM 0 HE ARG B 15 14.182 4.975 -0.905 1.00 1.70 H new ATOM 0 HH11 ARG B 15 14.760 7.343 -3.462 1.00 1.61 H new ATOM 0 HH12 ARG B 15 14.964 6.111 -4.713 1.00 1.61 H new ATOM 0 HH21 ARG B 15 14.425 3.403 -2.521 1.00 2.84 H new ATOM 0 HH22 ARG B 15 14.775 3.891 -4.183 1.00 2.84 H new ATOM 220 N ASP B 16 9.645 8.418 0.795 1.00 0.24 N ATOM 221 CA ASP B 16 9.043 9.720 1.068 1.00 0.31 C ATOM 222 C ASP B 16 8.071 9.658 2.242 1.00 0.35 C ATOM 223 O ASP B 16 7.391 10.640 2.545 1.00 0.50 O ATOM 224 CB ASP B 16 8.309 10.245 -0.170 1.00 0.36 C ATOM 225 CG ASP B 16 9.242 10.800 -1.227 1.00 1.14 C ATOM 226 OD1 ASP B 16 9.567 12.003 -1.175 1.00 1.16 O ATOM 227 OD2 ASP B 16 9.675 10.026 -2.108 1.00 2.12 O ATOM 0 H ASP B 16 9.228 7.923 0.006 1.00 0.24 H new ATOM 0 HA ASP B 16 9.855 10.400 1.328 1.00 0.31 H new ATOM 0 HB2 ASP B 16 7.718 9.438 -0.604 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.610 11.024 0.133 1.00 0.36 H new ATOM 232 N GLY B 17 7.999 8.505 2.897 1.00 0.30 N ATOM 233 CA GLY B 17 7.125 8.354 4.048 1.00 0.37 C ATOM 234 C GLY B 17 5.666 8.218 3.658 1.00 0.43 C ATOM 235 O GLY B 17 4.773 8.589 4.423 1.00 0.70 O ATOM 0 H GLY B 17 8.531 7.670 2.652 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.429 7.475 4.617 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.243 9.216 4.705 1.00 0.37 H new ATOM 239 N GLY B 18 5.433 7.702 2.459 1.00 0.29 N ATOM 240 CA GLY B 18 4.083 7.490 1.974 1.00 0.44 C ATOM 241 C GLY B 18 3.301 6.513 2.823 1.00 0.35 C ATOM 242 O GLY B 18 3.874 5.621 3.452 1.00 0.47 O ATOM 0 H GLY B 18 6.165 7.423 1.806 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.557 8.444 1.949 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.124 7.122 0.949 1.00 0.44 H new ATOM 246 N GLU B 19 1.990 6.669 2.815 1.00 0.34 N ATOM 247 CA GLU B 19 1.112 5.875 3.654 1.00 0.38 C ATOM 248 C GLU B 19 0.554 4.684 2.884 1.00 0.31 C ATOM 249 O GLU B 19 0.512 4.691 1.655 1.00 0.36 O ATOM 250 CB GLU B 19 -0.026 6.752 4.177 1.00 0.56 C ATOM 251 CG GLU B 19 0.447 7.884 5.082 1.00 0.77 C ATOM 252 CD GLU B 19 -0.694 8.731 5.600 1.00 1.52 C ATOM 253 OE1 GLU B 19 -1.349 8.320 6.584 1.00 1.89 O ATOM 254 OE2 GLU B 19 -0.950 9.804 5.018 1.00 2.31 O ATOM 0 H GLU B 19 1.505 7.348 2.228 1.00 0.34 H new ATOM 0 HA GLU B 19 1.686 5.489 4.496 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.566 7.176 3.330 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.732 6.129 4.726 1.00 0.56 H new ATOM 0 HG2 GLU B 19 0.995 7.465 5.926 1.00 0.77 H new ATOM 0 HG3 GLU B 19 1.144 8.517 4.532 1.00 0.77 H new ATOM 261 N LEU B 20 0.143 3.662 3.621 1.00 0.34 N ATOM 262 CA LEU B 20 -0.440 2.468 3.030 1.00 0.30 C ATOM 263 C LEU B 20 -1.936 2.418 3.295 1.00 0.29 C ATOM 264 O LEU B 20 -2.383 2.592 4.431 1.00 0.36 O ATOM 265 CB LEU B 20 0.218 1.211 3.599 1.00 0.34 C ATOM 266 CG LEU B 20 1.557 0.820 2.972 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.256 -0.218 3.831 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.348 0.273 1.567 1.00 0.54 C ATOM 0 H LEU B 20 0.204 3.637 4.639 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.268 2.507 1.954 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.367 1.354 4.669 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.474 0.377 3.483 1.00 0.34 H new ATOM 0 HG LEU B 20 2.182 1.711 2.912 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.208 -0.488 3.373 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.434 0.193 4.825 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.628 -1.105 3.912 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.311 -0.000 1.136 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.707 -0.608 1.611 1.00 0.54 H new ATOM 0 HD23 LEU B 20 0.876 1.035 0.947 1.00 0.54 H new ATOM 280 N PHE B 21 -2.707 2.177 2.250 1.00 0.28 N ATOM 281 CA PHE B 21 -4.152 2.073 2.382 1.00 0.32 C ATOM 282 C PHE B 21 -4.593 0.636 2.131 1.00 0.27 C ATOM 283 O PHE B 21 -5.658 0.369 1.568 1.00 0.31 O ATOM 284 CB PHE B 21 -4.839 3.045 1.418 1.00 0.42 C ATOM 285 CG PHE B 21 -4.413 4.469 1.639 1.00 0.57 C ATOM 286 CD1 PHE B 21 -4.887 5.190 2.725 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.520 5.080 0.771 1.00 0.71 C ATOM 288 CE1 PHE B 21 -4.476 6.489 2.942 1.00 0.86 C ATOM 289 CE2 PHE B 21 -3.110 6.381 0.982 1.00 0.88 C ATOM 290 CZ PHE B 21 -3.589 7.087 2.069 1.00 0.95 C ATOM 0 H PHE B 21 -2.358 2.049 1.300 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.445 2.344 3.396 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.612 2.756 0.392 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.920 2.969 1.539 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -5.585 4.730 3.408 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -3.141 4.532 -0.079 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -4.848 7.038 3.794 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -2.416 6.847 0.298 1.00 0.88 H new ATOM 0 HZ PHE B 21 -3.270 8.105 2.236 1.00 0.95 H new ATOM 300 N CYS B 22 -3.756 -0.287 2.570 1.00 0.22 N ATOM 301 CA CYS B 22 -4.010 -1.703 2.402 1.00 0.20 C ATOM 302 C CYS B 22 -3.772 -2.447 3.704 1.00 0.22 C ATOM 303 O CYS B 22 -2.983 -2.013 4.542 1.00 0.28 O ATOM 304 CB CYS B 22 -3.098 -2.280 1.320 1.00 0.25 C ATOM 305 SG CYS B 22 -3.579 -1.854 -0.378 1.00 0.61 S ATOM 0 H CYS B 22 -2.883 -0.074 3.052 1.00 0.22 H new ATOM 0 HA CYS B 22 -5.051 -1.826 2.104 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.081 -1.929 1.495 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -3.081 -3.365 1.418 1.00 0.25 H new ATOM 310 N CYS B 23 -4.447 -3.576 3.851 1.00 0.22 N ATOM 311 CA CYS B 23 -4.239 -4.435 4.998 1.00 0.28 C ATOM 312 C CYS B 23 -2.940 -5.197 4.784 1.00 0.25 C ATOM 313 O CYS B 23 -2.421 -5.206 3.661 1.00 0.27 O ATOM 314 CB CYS B 23 -5.417 -5.405 5.175 1.00 0.44 C ATOM 315 SG CYS B 23 -5.472 -6.738 3.953 1.00 0.96 S ATOM 0 H CYS B 23 -5.143 -3.916 3.188 1.00 0.22 H new ATOM 0 HA CYS B 23 -4.176 -3.836 5.906 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -5.365 -5.843 6.172 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -6.348 -4.841 5.123 1.00 0.44 H new ATOM 0 HG CYS B 23 -6.647 -6.769 3.397 1.00 0.96 H new ATOM 320 N ASP B 24 -2.418 -5.830 5.825 1.00 0.29 N ATOM 321 CA ASP B 24 -1.121 -6.503 5.732 1.00 0.36 C ATOM 322 C ASP B 24 -1.079 -7.476 4.559 1.00 0.38 C ATOM 323 O ASP B 24 -0.110 -7.501 3.804 1.00 0.40 O ATOM 324 CB ASP B 24 -0.781 -7.236 7.031 1.00 0.45 C ATOM 325 CG ASP B 24 -0.441 -6.284 8.160 1.00 0.92 C ATOM 326 OD1 ASP B 24 0.641 -5.660 8.111 1.00 1.15 O ATOM 327 OD2 ASP B 24 -1.258 -6.145 9.098 1.00 1.44 O ATOM 0 H ASP B 24 -2.865 -5.894 6.739 1.00 0.29 H new ATOM 0 HA ASP B 24 -0.372 -5.729 5.563 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -1.626 -7.858 7.326 1.00 0.45 H new ATOM 0 HB3 ASP B 24 0.062 -7.905 6.857 1.00 0.45 H new ATOM 332 N THR B 25 -2.152 -8.234 4.381 1.00 0.42 N ATOM 333 CA THR B 25 -2.214 -9.241 3.336 1.00 0.46 C ATOM 334 C THR B 25 -2.063 -8.621 1.945 1.00 0.35 C ATOM 335 O THR B 25 -1.190 -9.019 1.175 1.00 0.37 O ATOM 336 CB THR B 25 -3.541 -10.012 3.412 1.00 0.59 C ATOM 337 OG1 THR B 25 -3.793 -10.399 4.769 1.00 0.72 O ATOM 338 CG2 THR B 25 -3.506 -11.247 2.526 1.00 0.64 C ATOM 0 H THR B 25 -2.995 -8.168 4.951 1.00 0.42 H new ATOM 0 HA THR B 25 -1.383 -9.928 3.497 1.00 0.46 H new ATOM 0 HB THR B 25 -4.340 -9.360 3.059 1.00 0.59 H new ATOM 0 HG1 THR B 25 -4.640 -10.889 4.817 1.00 0.72 H new ATOM 0 HG21 THR B 25 -4.457 -11.774 2.599 1.00 0.64 H new ATOM 0 HG22 THR B 25 -3.335 -10.948 1.492 1.00 0.64 H new ATOM 0 HG23 THR B 25 -2.701 -11.906 2.851 1.00 0.64 H new ATOM 346 N CYS B 26 -2.887 -7.623 1.635 1.00 0.30 N ATOM 347 CA CYS B 26 -2.865 -7.014 0.306 1.00 0.28 C ATOM 348 C CYS B 26 -1.597 -6.189 0.096 1.00 0.22 C ATOM 349 O CYS B 26 -1.065 -6.132 -1.011 1.00 0.25 O ATOM 350 CB CYS B 26 -4.087 -6.123 0.080 1.00 0.41 C ATOM 351 SG CYS B 26 -5.682 -6.958 0.241 1.00 0.59 S ATOM 0 H CYS B 26 -3.571 -7.222 2.277 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.884 -7.831 -0.415 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -4.053 -5.298 0.791 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -4.021 -5.688 -0.917 1.00 0.41 H new ATOM 0 HG CYS B 26 -5.894 -7.252 1.489 1.00 0.59 H new ATOM 356 N SER B 27 -1.105 -5.562 1.160 1.00 0.19 N ATOM 357 CA SER B 27 0.075 -4.712 1.062 1.00 0.20 C ATOM 358 C SER B 27 1.307 -5.542 0.728 1.00 0.24 C ATOM 359 O SER B 27 2.214 -5.077 0.048 1.00 0.33 O ATOM 360 CB SER B 27 0.296 -3.951 2.372 1.00 0.24 C ATOM 361 OG SER B 27 1.392 -3.056 2.271 1.00 1.21 O ATOM 0 H SER B 27 -1.504 -5.626 2.097 1.00 0.19 H new ATOM 0 HA SER B 27 -0.089 -3.992 0.260 1.00 0.20 H new ATOM 0 HB2 SER B 27 -0.606 -3.396 2.629 1.00 0.24 H new ATOM 0 HB3 SER B 27 0.476 -4.660 3.180 1.00 0.24 H new ATOM 0 HG SER B 27 1.994 -3.188 3.033 1.00 1.21 H new ATOM 367 N ARG B 28 1.334 -6.775 1.210 1.00 0.23 N ATOM 368 CA ARG B 28 2.458 -7.661 0.952 1.00 0.29 C ATOM 369 C ARG B 28 2.400 -8.242 -0.459 1.00 0.25 C ATOM 370 O ARG B 28 3.409 -8.708 -0.988 1.00 0.32 O ATOM 371 CB ARG B 28 2.498 -8.777 1.999 1.00 0.41 C ATOM 372 CG ARG B 28 2.855 -8.284 3.397 1.00 1.16 C ATOM 373 CD ARG B 28 2.717 -9.384 4.438 1.00 1.29 C ATOM 374 NE ARG B 28 3.029 -8.899 5.783 1.00 1.92 N ATOM 375 CZ ARG B 28 2.369 -9.263 6.884 1.00 2.37 C ATOM 376 NH1 ARG B 28 1.353 -10.116 6.807 1.00 2.25 N ATOM 377 NH2 ARG B 28 2.726 -8.770 8.062 1.00 3.35 N ATOM 0 H ARG B 28 0.593 -7.184 1.780 1.00 0.23 H new ATOM 0 HA ARG B 28 3.375 -7.076 1.025 1.00 0.29 H new ATOM 0 HB2 ARG B 28 1.526 -9.268 2.033 1.00 0.41 H new ATOM 0 HB3 ARG B 28 3.225 -9.529 1.690 1.00 0.41 H new ATOM 0 HG2 ARG B 28 3.878 -7.908 3.399 1.00 1.16 H new ATOM 0 HG3 ARG B 28 2.208 -7.448 3.664 1.00 1.16 H new ATOM 0 HD2 ARG B 28 1.700 -9.777 4.420 1.00 1.29 H new ATOM 0 HD3 ARG B 28 3.382 -10.210 4.185 1.00 1.29 H new ATOM 0 HE ARG B 28 3.801 -8.240 5.885 1.00 1.92 H new ATOM 0 HH11 ARG B 28 1.074 -10.496 5.903 1.00 2.25 H new ATOM 0 HH12 ARG B 28 0.852 -10.390 7.652 1.00 2.25 H new ATOM 0 HH21 ARG B 28 3.504 -8.114 8.126 1.00 3.35 H new ATOM 0 HH22 ARG B 28 2.223 -9.047 8.905 1.00 3.35 H new ATOM 391 N VAL B 29 1.221 -8.221 -1.067 1.00 0.21 N ATOM 392 CA VAL B 29 1.063 -8.739 -2.421 1.00 0.22 C ATOM 393 C VAL B 29 1.159 -7.621 -3.463 1.00 0.20 C ATOM 394 O VAL B 29 1.791 -7.790 -4.504 1.00 0.24 O ATOM 395 CB VAL B 29 -0.279 -9.486 -2.592 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.388 -10.099 -3.981 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.434 -10.562 -1.531 1.00 0.30 C ATOM 0 H VAL B 29 0.366 -7.854 -0.649 1.00 0.21 H new ATOM 0 HA VAL B 29 1.879 -9.443 -2.582 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.083 -8.760 -2.472 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.341 -10.619 -4.075 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.328 -9.311 -4.732 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.427 -10.806 -4.132 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.385 -11.075 -1.670 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.382 -11.280 -1.619 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.410 -10.104 -0.542 1.00 0.30 H new ATOM 407 N PHE B 30 0.550 -6.478 -3.176 1.00 0.18 N ATOM 408 CA PHE B 30 0.531 -5.363 -4.118 1.00 0.21 C ATOM 409 C PHE B 30 1.084 -4.109 -3.454 1.00 0.18 C ATOM 410 O PHE B 30 0.442 -3.062 -3.467 1.00 0.21 O ATOM 411 CB PHE B 30 -0.897 -5.081 -4.612 1.00 0.25 C ATOM 412 CG PHE B 30 -1.610 -6.273 -5.192 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.224 -6.816 -6.409 1.00 0.42 C ATOM 414 CD2 PHE B 30 -2.679 -6.844 -4.518 1.00 0.37 C ATOM 415 CE1 PHE B 30 -1.887 -7.905 -6.938 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.345 -7.934 -5.043 1.00 0.46 C ATOM 417 CZ PHE B 30 -2.949 -8.466 -6.254 1.00 0.53 C ATOM 0 H PHE B 30 0.062 -6.297 -2.299 1.00 0.18 H new ATOM 0 HA PHE B 30 1.152 -5.636 -4.971 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.485 -4.693 -3.780 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -0.857 -4.296 -5.367 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -0.395 -6.382 -6.949 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -2.995 -6.431 -3.571 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -1.576 -8.319 -7.886 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.175 -8.370 -4.507 1.00 0.46 H new ATOM 0 HZ PHE B 30 -3.468 -9.319 -6.666 1.00 0.53 H new ATOM 427 N HIS B 31 2.279 -4.225 -2.882 1.00 0.18 N ATOM 428 CA HIS B 31 2.880 -3.137 -2.110 1.00 0.19 C ATOM 429 C HIS B 31 2.904 -1.829 -2.896 1.00 0.22 C ATOM 430 O HIS B 31 2.434 -0.811 -2.409 1.00 0.25 O ATOM 431 CB HIS B 31 4.299 -3.528 -1.680 1.00 0.23 C ATOM 432 CG HIS B 31 4.982 -2.523 -0.791 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.589 -2.239 0.498 1.00 0.27 N ATOM 434 CD2 HIS B 31 6.074 -1.748 -1.025 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.432 -1.318 0.996 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.356 -0.986 0.110 1.00 0.32 N ATOM 0 H HIS B 31 2.854 -5.065 -2.938 1.00 0.18 H new ATOM 0 HA HIS B 31 2.265 -2.973 -1.226 1.00 0.19 H new ATOM 0 HB2 HIS B 31 4.256 -4.485 -1.159 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.907 -3.677 -2.572 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.797 -2.655 0.989 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.636 -1.725 -1.947 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.364 -0.903 1.991 1.00 0.31 H new ATOM 444 N GLU B 32 3.384 -1.883 -4.130 1.00 0.27 N ATOM 445 CA GLU B 32 3.562 -0.678 -4.938 1.00 0.34 C ATOM 446 C GLU B 32 2.217 -0.024 -5.222 1.00 0.35 C ATOM 447 O GLU B 32 2.034 1.179 -5.019 1.00 0.41 O ATOM 448 CB GLU B 32 4.236 -1.027 -6.263 1.00 0.42 C ATOM 449 CG GLU B 32 5.625 -1.620 -6.121 1.00 0.77 C ATOM 450 CD GLU B 32 6.083 -2.279 -7.401 1.00 1.41 C ATOM 451 OE1 GLU B 32 6.674 -1.580 -8.250 1.00 1.50 O ATOM 452 OE2 GLU B 32 5.879 -3.502 -7.559 1.00 2.31 O ATOM 0 H GLU B 32 3.658 -2.747 -4.597 1.00 0.27 H new ATOM 0 HA GLU B 32 4.190 0.016 -4.380 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.606 -1.734 -6.803 1.00 0.42 H new ATOM 0 HB3 GLU B 32 4.299 -0.126 -6.873 1.00 0.42 H new ATOM 0 HG2 GLU B 32 6.329 -0.836 -5.843 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.628 -2.352 -5.313 1.00 0.77 H new ATOM 459 N ASP B 33 1.277 -0.842 -5.670 1.00 0.32 N ATOM 460 CA ASP B 33 -0.050 -0.381 -6.054 1.00 0.36 C ATOM 461 C ASP B 33 -0.822 0.124 -4.842 1.00 0.33 C ATOM 462 O ASP B 33 -1.743 0.930 -4.967 1.00 0.39 O ATOM 463 CB ASP B 33 -0.824 -1.511 -6.735 1.00 0.38 C ATOM 464 CG ASP B 33 -0.195 -1.947 -8.043 1.00 1.02 C ATOM 465 OD1 ASP B 33 0.905 -2.531 -8.011 1.00 1.51 O ATOM 466 OD2 ASP B 33 -0.801 -1.716 -9.115 1.00 1.80 O ATOM 0 H ASP B 33 1.412 -1.847 -5.778 1.00 0.32 H new ATOM 0 HA ASP B 33 0.066 0.445 -6.755 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -0.879 -2.366 -6.061 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -1.847 -1.185 -6.920 1.00 0.38 H new ATOM 471 N CYS B 34 -0.442 -0.362 -3.669 1.00 0.27 N ATOM 472 CA CYS B 34 -1.087 0.036 -2.424 1.00 0.30 C ATOM 473 C CYS B 34 -0.615 1.410 -1.946 1.00 0.44 C ATOM 474 O CYS B 34 -1.091 1.920 -0.929 1.00 0.65 O ATOM 475 CB CYS B 34 -0.847 -1.022 -1.347 1.00 0.33 C ATOM 476 SG CYS B 34 -1.974 -2.448 -1.462 1.00 1.14 S ATOM 0 H CYS B 34 0.314 -1.037 -3.552 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.157 0.115 -2.616 1.00 0.30 H new ATOM 0 HB2 CYS B 34 0.181 -1.376 -1.420 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -0.957 -0.561 -0.366 1.00 0.33 H new ATOM 481 N HIS B 35 0.325 2.002 -2.673 1.00 0.39 N ATOM 482 CA HIS B 35 0.756 3.370 -2.404 1.00 0.50 C ATOM 483 C HIS B 35 0.223 4.304 -3.478 1.00 0.65 C ATOM 484 O HIS B 35 -0.304 5.380 -3.190 1.00 0.78 O ATOM 485 CB HIS B 35 2.277 3.480 -2.396 1.00 0.43 C ATOM 486 CG HIS B 35 2.946 2.757 -1.277 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.226 3.318 -0.052 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.409 1.492 -1.226 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.854 2.392 0.683 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.986 1.257 0.011 1.00 0.32 N ATOM 0 H HIS B 35 0.805 1.556 -3.455 1.00 0.39 H new ATOM 0 HA HIS B 35 0.367 3.647 -1.424 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.661 3.095 -3.341 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.552 4.534 -2.346 1.00 0.43 H new ATOM 0 HD1 HIS B 35 2.997 4.267 0.243 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.340 0.772 -2.028 1.00 0.33 H new ATOM 0 HE1 HIS B 35 4.207 2.549 1.692 1.00 0.35 H new ATOM 498 N ILE B 36 0.382 3.878 -4.722 1.00 0.84 N ATOM 499 CA ILE B 36 -0.006 4.676 -5.869 1.00 1.05 C ATOM 500 C ILE B 36 -0.763 3.826 -6.886 1.00 1.43 C ATOM 501 O ILE B 36 -0.383 2.687 -7.156 1.00 1.74 O ATOM 502 CB ILE B 36 1.220 5.360 -6.541 1.00 1.38 C ATOM 503 CG1 ILE B 36 2.478 4.472 -6.484 1.00 1.29 C ATOM 504 CG2 ILE B 36 1.501 6.714 -5.900 1.00 1.85 C ATOM 505 CD1 ILE B 36 2.534 3.389 -7.543 1.00 1.59 C ATOM 0 H ILE B 36 0.783 2.971 -4.962 1.00 0.84 H new ATOM 0 HA ILE B 36 -0.666 5.464 -5.507 1.00 1.05 H new ATOM 0 HB ILE B 36 0.968 5.510 -7.591 1.00 1.38 H new ATOM 0 HG12 ILE B 36 3.359 5.106 -6.584 1.00 1.29 H new ATOM 0 HG13 ILE B 36 2.532 4.004 -5.501 1.00 1.29 H new ATOM 0 HG21 ILE B 36 2.362 7.174 -6.385 1.00 1.85 H new ATOM 0 HG22 ILE B 36 0.630 7.359 -6.017 1.00 1.85 H new ATOM 0 HG23 ILE B 36 1.712 6.578 -4.839 1.00 1.85 H new ATOM 0 HD11 ILE B 36 3.453 2.814 -7.427 1.00 1.59 H new ATOM 0 HD12 ILE B 36 1.675 2.727 -7.432 1.00 1.59 H new ATOM 0 HD13 ILE B 36 2.515 3.846 -8.532 1.00 1.59 H new ATOM 517 N PRO B 37 -1.867 4.348 -7.439 1.00 1.52 N ATOM 518 CA PRO B 37 -2.399 5.668 -7.082 1.00 1.26 C ATOM 519 C PRO B 37 -3.115 5.651 -5.730 1.00 1.31 C ATOM 520 O PRO B 37 -3.843 4.708 -5.416 1.00 1.67 O ATOM 521 CB PRO B 37 -3.392 5.955 -8.210 1.00 1.57 C ATOM 522 CG PRO B 37 -3.871 4.605 -8.628 1.00 1.96 C ATOM 523 CD PRO B 37 -2.688 3.683 -8.470 1.00 2.02 C ATOM 0 HA PRO B 37 -1.615 6.419 -6.981 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -4.215 6.581 -7.866 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -2.915 6.482 -9.036 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -4.707 4.278 -8.010 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -4.223 4.617 -9.660 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -2.996 2.686 -8.156 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -2.141 3.568 -9.406 1.00 2.02 H new ATOM 531 N PRO B 38 -2.905 6.685 -4.906 1.00 1.27 N ATOM 532 CA PRO B 38 -3.534 6.776 -3.591 1.00 1.71 C ATOM 533 C PRO B 38 -5.014 7.132 -3.687 1.00 1.99 C ATOM 534 O PRO B 38 -5.430 7.874 -4.580 1.00 1.85 O ATOM 535 CB PRO B 38 -2.754 7.892 -2.896 1.00 1.88 C ATOM 536 CG PRO B 38 -2.254 8.755 -4.006 1.00 1.65 C ATOM 537 CD PRO B 38 -2.036 7.842 -5.189 1.00 1.19 C ATOM 0 HA PRO B 38 -3.503 5.827 -3.055 1.00 1.71 H new ATOM 0 HB2 PRO B 38 -3.391 8.455 -2.214 1.00 1.88 H new ATOM 0 HB3 PRO B 38 -1.931 7.491 -2.305 1.00 1.88 H new ATOM 0 HG2 PRO B 38 -2.975 9.536 -4.246 1.00 1.65 H new ATOM 0 HG3 PRO B 38 -1.327 9.253 -3.723 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -2.310 8.328 -6.125 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -0.991 7.545 -5.278 1.00 1.19 H new ATOM 545 N VAL B 39 -5.810 6.582 -2.781 1.00 2.53 N ATOM 546 CA VAL B 39 -7.233 6.884 -2.728 1.00 2.92 C ATOM 547 C VAL B 39 -7.462 8.244 -2.050 1.00 2.94 C ATOM 548 O VAL B 39 -7.871 8.336 -0.895 1.00 3.39 O ATOM 549 CB VAL B 39 -8.020 5.747 -2.020 1.00 3.68 C ATOM 550 CG1 VAL B 39 -7.524 5.511 -0.598 1.00 4.52 C ATOM 551 CG2 VAL B 39 -9.517 6.026 -2.036 1.00 3.96 C ATOM 0 H VAL B 39 -5.493 5.922 -2.071 1.00 2.53 H new ATOM 0 HA VAL B 39 -7.614 6.948 -3.747 1.00 2.92 H new ATOM 0 HB VAL B 39 -7.838 4.831 -2.582 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -8.101 4.708 -0.140 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -6.470 5.232 -0.622 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -7.645 6.424 -0.014 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -10.044 5.214 -1.534 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -9.718 6.964 -1.518 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -9.862 6.100 -3.067 1.00 3.96 H new ATOM 561 N GLU B 40 -7.188 9.311 -2.788 1.00 2.65 N ATOM 562 CA GLU B 40 -7.209 10.659 -2.224 1.00 2.74 C ATOM 563 C GLU B 40 -8.626 11.200 -2.082 1.00 3.10 C ATOM 564 O GLU B 40 -8.849 12.210 -1.414 1.00 3.45 O ATOM 565 CB GLU B 40 -6.362 11.608 -3.073 1.00 2.44 C ATOM 566 CG GLU B 40 -4.903 11.194 -3.172 1.00 2.64 C ATOM 567 CD GLU B 40 -4.054 12.225 -3.880 1.00 2.87 C ATOM 568 OE1 GLU B 40 -3.709 13.251 -3.258 1.00 3.47 O ATOM 569 OE2 GLU B 40 -3.741 12.019 -5.070 1.00 2.98 O ATOM 0 H GLU B 40 -6.948 9.272 -3.779 1.00 2.65 H new ATOM 0 HA GLU B 40 -6.782 10.596 -1.223 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -6.785 11.661 -4.076 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -6.419 12.611 -2.649 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -4.507 11.029 -2.170 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -4.834 10.245 -3.703 1.00 2.64 H new ATOM 576 N ALA B 41 -9.581 10.528 -2.703 1.00 3.25 N ATOM 577 CA ALA B 41 -10.981 10.912 -2.576 1.00 3.66 C ATOM 578 C ALA B 41 -11.485 10.612 -1.171 1.00 3.50 C ATOM 579 O ALA B 41 -12.384 11.280 -0.661 1.00 3.77 O ATOM 580 CB ALA B 41 -11.831 10.194 -3.610 1.00 4.09 C ATOM 0 H ALA B 41 -9.416 9.717 -3.298 1.00 3.25 H new ATOM 0 HA ALA B 41 -11.062 11.984 -2.754 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -12.873 10.495 -3.497 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -11.484 10.454 -4.610 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -11.747 9.117 -3.465 1.00 4.09 H new ATOM 586 N GLU B 42 -10.884 9.604 -0.555 1.00 3.29 N ATOM 587 CA GLU B 42 -11.220 9.205 0.802 1.00 3.23 C ATOM 588 C GLU B 42 -10.083 8.381 1.403 1.00 2.80 C ATOM 589 O GLU B 42 -10.138 7.151 1.447 1.00 3.07 O ATOM 590 CB GLU B 42 -12.545 8.430 0.834 1.00 3.77 C ATOM 591 CG GLU B 42 -12.680 7.375 -0.254 1.00 4.31 C ATOM 592 CD GLU B 42 -14.015 6.659 -0.205 1.00 4.93 C ATOM 593 OE1 GLU B 42 -15.030 7.244 -0.642 1.00 5.32 O ATOM 594 OE2 GLU B 42 -14.061 5.504 0.269 1.00 5.23 O ATOM 0 H GLU B 42 -10.150 9.040 -0.983 1.00 3.29 H new ATOM 0 HA GLU B 42 -11.351 10.102 1.407 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -12.647 7.948 1.806 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -13.369 9.138 0.742 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -12.560 7.846 -1.230 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -11.876 6.646 -0.151 1.00 4.31 H new ATOM 601 N ARG B 43 -9.039 9.073 1.847 1.00 2.49 N ATOM 602 CA ARG B 43 -7.862 8.414 2.397 1.00 2.34 C ATOM 603 C ARG B 43 -8.170 7.811 3.759 1.00 2.04 C ATOM 604 O ARG B 43 -8.361 8.525 4.744 1.00 2.30 O ATOM 605 CB ARG B 43 -6.683 9.382 2.521 1.00 2.80 C ATOM 606 CG ARG B 43 -6.279 10.047 1.214 1.00 3.35 C ATOM 607 CD ARG B 43 -4.854 10.577 1.278 1.00 4.31 C ATOM 608 NE ARG B 43 -4.650 11.497 2.397 1.00 4.98 N ATOM 609 CZ ARG B 43 -3.649 11.397 3.274 1.00 5.90 C ATOM 610 NH1 ARG B 43 -2.734 10.440 3.142 1.00 6.19 N ATOM 611 NH2 ARG B 43 -3.547 12.277 4.264 1.00 6.74 N ATOM 0 H ARG B 43 -8.985 10.092 1.836 1.00 2.49 H new ATOM 0 HA ARG B 43 -7.585 7.619 1.705 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -6.938 10.156 3.245 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -5.825 8.842 2.921 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -6.366 9.330 0.397 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -6.964 10.866 0.994 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -4.162 9.740 1.369 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -4.617 11.087 0.344 1.00 4.31 H new ATOM 0 HE ARG B 43 -5.314 12.262 2.514 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -2.796 9.779 2.368 1.00 6.19 H new ATOM 0 HH12 ARG B 43 -1.971 10.368 3.815 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -4.233 13.027 4.353 1.00 6.74 H new ATOM 0 HH22 ARG B 43 -2.783 12.203 4.936 1.00 6.74 H new ATOM 625 N THR B 44 -8.230 6.492 3.802 1.00 1.74 N ATOM 626 CA THR B 44 -8.502 5.782 5.035 1.00 1.49 C ATOM 627 C THR B 44 -7.425 4.731 5.296 1.00 1.26 C ATOM 628 O THR B 44 -7.487 3.625 4.763 1.00 1.13 O ATOM 629 CB THR B 44 -9.882 5.100 4.977 1.00 1.47 C ATOM 630 OG1 THR B 44 -9.946 4.235 3.835 1.00 1.56 O ATOM 631 CG2 THR B 44 -10.997 6.130 4.892 1.00 1.71 C ATOM 0 H THR B 44 -8.093 5.889 2.991 1.00 1.74 H new ATOM 0 HA THR B 44 -8.499 6.508 5.848 1.00 1.49 H new ATOM 0 HB THR B 44 -10.014 4.520 5.890 1.00 1.47 H new ATOM 0 HG1 THR B 44 -9.106 3.738 3.754 1.00 1.56 H new ATOM 0 HG21 THR B 44 -11.960 5.621 4.852 1.00 1.71 H new ATOM 0 HG22 THR B 44 -10.964 6.776 5.770 1.00 1.71 H new ATOM 0 HG23 THR B 44 -10.868 6.733 3.993 1.00 1.71 H new ATOM 639 N PRO B 45 -6.411 5.062 6.108 1.00 1.32 N ATOM 640 CA PRO B 45 -5.310 4.140 6.407 1.00 1.21 C ATOM 641 C PRO B 45 -5.780 2.922 7.194 1.00 1.05 C ATOM 642 O PRO B 45 -5.172 1.855 7.127 1.00 1.03 O ATOM 643 CB PRO B 45 -4.333 4.980 7.244 1.00 1.51 C ATOM 644 CG PRO B 45 -4.768 6.399 7.059 1.00 1.74 C ATOM 645 CD PRO B 45 -6.247 6.352 6.792 1.00 1.61 C ATOM 0 HA PRO B 45 -4.861 3.741 5.497 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -4.368 4.692 8.295 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -3.306 4.837 6.909 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -4.551 6.992 7.948 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -4.237 6.864 6.228 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -6.827 6.398 7.714 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -6.573 7.185 6.169 1.00 1.61 H new ATOM 653 N TRP B 46 -6.883 3.081 7.914 1.00 1.03 N ATOM 654 CA TRP B 46 -7.431 2.003 8.733 1.00 1.02 C ATOM 655 C TRP B 46 -8.388 1.122 7.929 1.00 0.92 C ATOM 656 O TRP B 46 -8.996 0.195 8.466 1.00 1.16 O ATOM 657 CB TRP B 46 -8.144 2.583 9.964 1.00 1.17 C ATOM 658 CG TRP B 46 -9.076 3.716 9.637 1.00 1.26 C ATOM 659 CD1 TRP B 46 -10.381 3.619 9.244 1.00 1.50 C ATOM 660 CD2 TRP B 46 -8.774 5.119 9.676 1.00 1.48 C ATOM 661 NE1 TRP B 46 -10.902 4.871 9.029 1.00 1.88 N ATOM 662 CE2 TRP B 46 -9.939 5.806 9.290 1.00 1.82 C ATOM 663 CE3 TRP B 46 -7.633 5.859 9.998 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -9.995 7.194 9.216 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -7.691 7.239 9.925 1.00 1.96 C ATOM 666 CH2 TRP B 46 -8.864 7.892 9.537 1.00 2.19 C ATOM 0 H TRP B 46 -7.419 3.948 7.949 1.00 1.03 H new ATOM 0 HA TRP B 46 -6.602 1.377 9.064 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -8.707 1.790 10.455 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -7.396 2.932 10.677 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -10.923 2.693 9.121 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -11.854 5.071 8.724 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -6.722 5.362 10.298 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -10.899 7.702 8.916 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -6.816 7.821 10.172 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -8.877 8.971 9.490 1.00 2.19 H new ATOM 677 N ASN B 47 -8.510 1.408 6.641 1.00 0.78 N ATOM 678 CA ASN B 47 -9.380 0.634 5.761 1.00 0.85 C ATOM 679 C ASN B 47 -8.589 0.158 4.558 1.00 0.71 C ATOM 680 O ASN B 47 -7.792 0.912 3.999 1.00 0.73 O ATOM 681 CB ASN B 47 -10.576 1.468 5.281 1.00 1.10 C ATOM 682 CG ASN B 47 -11.544 1.846 6.390 1.00 1.54 C ATOM 683 OD1 ASN B 47 -11.728 0.964 7.363 1.00 1.79 O flip ATOM 684 ND2 ASN B 47 -12.139 2.921 6.363 1.00 2.31 N flip ATOM 0 H ASN B 47 -8.017 2.172 6.179 1.00 0.78 H new ATOM 0 HA ASN B 47 -9.760 -0.218 6.325 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -10.206 2.378 4.808 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -11.114 0.908 4.517 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -11.973 3.576 5.599 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -12.798 3.158 7.104 1.00 2.31 H new ATOM 691 N CYS B 48 -8.779 -1.090 4.168 1.00 0.60 N ATOM 692 CA CYS B 48 -8.074 -1.612 3.015 1.00 0.48 C ATOM 693 C CYS B 48 -8.899 -1.387 1.752 1.00 0.49 C ATOM 694 O CYS B 48 -10.021 -1.882 1.635 1.00 0.54 O ATOM 695 CB CYS B 48 -7.790 -3.110 3.204 1.00 0.43 C ATOM 696 SG CYS B 48 -6.730 -3.830 1.925 1.00 0.35 S ATOM 0 H CYS B 48 -9.406 -1.751 4.626 1.00 0.60 H new ATOM 0 HA CYS B 48 -7.125 -1.086 2.913 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.320 -3.260 4.176 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.737 -3.649 3.221 1.00 0.43 H new ATOM 0 HG CYS B 48 -6.250 -4.962 2.346 1.00 0.35 H new ATOM 701 N ILE B 49 -8.331 -0.664 0.794 1.00 0.48 N ATOM 702 CA ILE B 49 -9.024 -0.406 -0.462 1.00 0.53 C ATOM 703 C ILE B 49 -8.856 -1.573 -1.422 1.00 0.46 C ATOM 704 O ILE B 49 -9.706 -1.809 -2.278 1.00 0.51 O ATOM 705 CB ILE B 49 -8.555 0.897 -1.155 1.00 0.63 C ATOM 706 CG1 ILE B 49 -7.031 0.933 -1.305 1.00 0.55 C ATOM 707 CG2 ILE B 49 -9.048 2.115 -0.384 1.00 0.78 C ATOM 708 CD1 ILE B 49 -6.529 2.083 -2.156 1.00 0.68 C ATOM 0 H ILE B 49 -7.401 -0.250 0.861 1.00 0.48 H new ATOM 0 HA ILE B 49 -10.076 -0.284 -0.205 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.986 0.919 -2.156 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.579 1.001 -0.315 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.696 -0.006 -1.745 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -8.710 3.023 -0.884 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -10.137 2.105 -0.346 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -8.650 2.089 0.630 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -5.441 2.043 -2.217 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -6.951 2.006 -3.158 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -6.833 3.028 -1.706 1.00 0.68 H new ATOM 720 N PHE B 50 -7.775 -2.324 -1.258 1.00 0.40 N ATOM 721 CA PHE B 50 -7.509 -3.451 -2.137 1.00 0.44 C ATOM 722 C PHE B 50 -8.400 -4.629 -1.792 1.00 0.49 C ATOM 723 O PHE B 50 -8.748 -5.412 -2.664 1.00 0.65 O ATOM 724 CB PHE B 50 -6.032 -3.846 -2.151 1.00 0.48 C ATOM 725 CG PHE B 50 -5.338 -3.371 -3.398 1.00 0.42 C ATOM 726 CD1 PHE B 50 -4.876 -2.068 -3.491 1.00 0.55 C ATOM 727 CD2 PHE B 50 -5.123 -4.229 -4.465 1.00 0.49 C ATOM 728 CE1 PHE B 50 -4.219 -1.630 -4.624 1.00 0.69 C ATOM 729 CE2 PHE B 50 -4.464 -3.798 -5.597 1.00 0.59 C ATOM 730 CZ PHE B 50 -4.100 -2.491 -5.725 1.00 0.67 C ATOM 0 H PHE B 50 -7.075 -2.174 -0.531 1.00 0.40 H new ATOM 0 HA PHE B 50 -7.750 -3.131 -3.151 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -5.535 -3.426 -1.276 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -5.945 -4.930 -2.077 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -5.032 -1.387 -2.668 1.00 0.55 H new ATOM 0 HD2 PHE B 50 -5.476 -5.248 -4.409 1.00 0.49 H new ATOM 0 HE1 PHE B 50 -3.801 -0.635 -4.662 1.00 0.69 H new ATOM 0 HE2 PHE B 50 -4.235 -4.499 -6.386 1.00 0.59 H new ATOM 0 HZ PHE B 50 -3.723 -2.121 -6.667 1.00 0.67 H new ATOM 740 N CYS B 51 -8.779 -4.758 -0.525 1.00 0.43 N ATOM 741 CA CYS B 51 -9.752 -5.780 -0.145 1.00 0.54 C ATOM 742 C CYS B 51 -11.074 -5.564 -0.884 1.00 0.72 C ATOM 743 O CYS B 51 -11.736 -6.521 -1.279 1.00 0.99 O ATOM 744 CB CYS B 51 -9.994 -5.794 1.369 1.00 0.44 C ATOM 745 SG CYS B 51 -8.875 -6.877 2.291 1.00 0.48 S ATOM 0 H CYS B 51 -8.437 -4.181 0.244 1.00 0.43 H new ATOM 0 HA CYS B 51 -9.338 -6.747 -0.429 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.894 -4.778 1.751 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -11.021 -6.106 1.558 1.00 0.44 H new ATOM 0 HG CYS B 51 -7.766 -7.021 1.628 1.00 0.48 H new ATOM 750 N ARG B 52 -11.442 -4.303 -1.088 1.00 0.70 N ATOM 751 CA ARG B 52 -12.678 -3.976 -1.790 1.00 0.95 C ATOM 752 C ARG B 52 -12.468 -4.001 -3.303 1.00 1.06 C ATOM 753 O ARG B 52 -13.421 -4.114 -4.072 1.00 1.24 O ATOM 754 CB ARG B 52 -13.194 -2.595 -1.368 1.00 1.08 C ATOM 755 CG ARG B 52 -13.488 -2.464 0.121 1.00 1.39 C ATOM 756 CD ARG B 52 -13.990 -1.070 0.459 1.00 1.65 C ATOM 757 NE ARG B 52 -15.247 -0.764 -0.222 1.00 2.26 N ATOM 758 CZ ARG B 52 -15.559 0.435 -0.717 1.00 2.98 C ATOM 759 NH1 ARG B 52 -14.709 1.450 -0.619 1.00 3.10 N ATOM 760 NH2 ARG B 52 -16.726 0.615 -1.317 1.00 4.00 N ATOM 0 H ARG B 52 -10.904 -3.494 -0.778 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.419 -4.730 -1.523 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -12.456 -1.843 -1.648 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -14.103 -2.373 -1.927 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -14.233 -3.203 0.414 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -12.585 -2.677 0.693 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -14.131 -0.986 1.537 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -13.236 -0.334 0.178 1.00 1.65 H new ATOM 0 HE ARG B 52 -15.929 -1.515 -0.325 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -13.807 1.317 -0.162 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -14.958 2.362 -1.001 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -17.382 -0.161 -1.399 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -16.968 1.530 -1.697 1.00 4.00 H new ATOM 774 N MET B 53 -11.217 -3.897 -3.719 1.00 1.05 N ATOM 775 CA MET B 53 -10.880 -3.864 -5.141 1.00 1.25 C ATOM 776 C MET B 53 -10.678 -5.276 -5.686 1.00 1.89 C ATOM 777 O MET B 53 -11.096 -5.590 -6.800 1.00 2.26 O ATOM 778 CB MET B 53 -9.617 -3.025 -5.363 1.00 1.60 C ATOM 779 CG MET B 53 -9.178 -2.928 -6.816 1.00 2.25 C ATOM 780 SD MET B 53 -7.727 -1.877 -7.023 1.00 3.15 S ATOM 781 CE MET B 53 -7.490 -1.974 -8.797 1.00 3.89 C ATOM 0 H MET B 53 -10.413 -3.834 -3.094 1.00 1.05 H new ATOM 0 HA MET B 53 -11.710 -3.407 -5.680 1.00 1.25 H new ATOM 0 HB2 MET B 53 -9.791 -2.019 -4.980 1.00 1.60 H new ATOM 0 HB3 MET B 53 -8.803 -3.453 -4.777 1.00 1.60 H new ATOM 0 HG2 MET B 53 -8.958 -3.926 -7.194 1.00 2.25 H new ATOM 0 HG3 MET B 53 -9.998 -2.534 -7.416 1.00 2.25 H new ATOM 0 HE1 MET B 53 -6.626 -1.373 -9.082 1.00 3.89 H new ATOM 0 HE2 MET B 53 -7.322 -3.012 -9.085 1.00 3.89 H new ATOM 0 HE3 MET B 53 -8.378 -1.596 -9.304 1.00 3.89 H new