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 -134:sc= -1.36 USER MOD Set 1.2: B 14 CYS SG : rot 133:sc= -0.129 USER MOD Set 1.3: B 31 HIS : no HE2:sc= 0.223 X(o=-4.7,f=-4.6) USER MOD Set 1.4: B 35 HIS : no HE2:sc= -3.46! C(o=-4.7!,f=-4.6!) USER MOD Set 2.1: B 23 CYS SG : rot 57:sc= 1.3 USER MOD Set 2.2: B 26 CYS SG : rot 119:sc= 0.34 USER MOD Set 2.3: B 48 CYS SG : rot -144:sc= 1.4 USER MOD Set 2.4: B 51 CYS SG : rot 132:sc= 0.684 USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 27 SER OG : rot -130:sc= -0.395 USER MOD Single : B 44 THR OG1 : rot 180:sc=-0.00354 USER MOD Single : B 47 ASN : amide:sc= 0.65 K(o=0.65,f=-8.4!) USER MOD Single : B 53 MET CE :methyl -163:sc= -0.122 (180deg=-0.557) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU B 8 11.163 -2.131 0.676 1.00 1.35 N ATOM 100 CA LEU B 8 10.563 -0.843 0.362 1.00 1.05 C ATOM 101 C LEU B 8 11.614 0.065 -0.256 1.00 0.94 C ATOM 102 O LEU B 8 11.434 1.276 -0.377 1.00 1.20 O ATOM 103 CB LEU B 8 9.913 -0.207 1.601 1.00 1.07 C ATOM 104 CG LEU B 8 10.753 -0.203 2.887 1.00 1.19 C ATOM 105 CD1 LEU B 8 11.823 0.880 2.850 1.00 1.32 C ATOM 106 CD2 LEU B 8 9.853 -0.022 4.100 1.00 1.43 C ATOM 0 HA LEU B 8 9.762 -0.991 -0.362 1.00 1.05 H new ATOM 0 HB2 LEU B 8 9.653 0.824 1.359 1.00 1.07 H new ATOM 0 HB3 LEU B 8 8.979 -0.732 1.804 1.00 1.07 H new ATOM 0 HG LEU B 8 11.260 -1.165 2.962 1.00 1.19 H new ATOM 0 HD11 LEU B 8 12.399 0.854 3.775 1.00 1.32 H new ATOM 0 HD12 LEU B 8 12.488 0.706 2.004 1.00 1.32 H new ATOM 0 HD13 LEU B 8 11.349 1.856 2.744 1.00 1.32 H new ATOM 0 HD21 LEU B 8 10.459 -0.021 5.006 1.00 1.43 H new ATOM 0 HD22 LEU B 8 9.319 0.925 4.019 1.00 1.43 H new ATOM 0 HD23 LEU B 8 9.135 -0.840 4.145 1.00 1.43 H new ATOM 118 N ASP B 9 12.697 -0.563 -0.689 1.00 0.94 N ATOM 119 CA ASP B 9 13.822 0.144 -1.284 1.00 1.23 C ATOM 120 C ASP B 9 13.517 0.476 -2.732 1.00 1.14 C ATOM 121 O ASP B 9 14.077 1.408 -3.303 1.00 1.47 O ATOM 122 CB ASP B 9 15.103 -0.687 -1.194 1.00 1.62 C ATOM 123 CG ASP B 9 15.624 -0.808 0.224 1.00 2.10 C ATOM 124 OD1 ASP B 9 16.392 0.076 0.656 1.00 2.46 O ATOM 125 OD2 ASP B 9 15.258 -1.781 0.919 1.00 2.61 O ATOM 0 H ASP B 9 12.821 -1.574 -0.638 1.00 0.94 H new ATOM 0 HA ASP B 9 13.978 1.068 -0.728 1.00 1.23 H new ATOM 0 HB2 ASP B 9 14.913 -1.683 -1.593 1.00 1.62 H new ATOM 0 HB3 ASP B 9 15.870 -0.233 -1.821 1.00 1.62 H new ATOM 130 N GLU B 10 12.609 -0.292 -3.317 1.00 0.84 N ATOM 131 CA GLU B 10 12.171 -0.049 -4.682 1.00 0.80 C ATOM 132 C GLU B 10 10.961 0.875 -4.677 1.00 0.65 C ATOM 133 O GLU B 10 10.461 1.281 -5.725 1.00 0.75 O ATOM 134 CB GLU B 10 11.825 -1.364 -5.381 1.00 0.91 C ATOM 135 CG GLU B 10 12.968 -2.366 -5.395 1.00 1.39 C ATOM 136 CD GLU B 10 12.637 -3.616 -6.183 1.00 2.01 C ATOM 137 OE1 GLU B 10 12.004 -4.528 -5.612 1.00 2.67 O ATOM 138 OE2 GLU B 10 13.007 -3.698 -7.373 1.00 2.28 O ATOM 0 H GLU B 10 12.161 -1.090 -2.866 1.00 0.84 H new ATOM 0 HA GLU B 10 12.985 0.426 -5.230 1.00 0.80 H new ATOM 0 HB2 GLU B 10 10.965 -1.814 -4.885 1.00 0.91 H new ATOM 0 HB3 GLU B 10 11.526 -1.152 -6.408 1.00 0.91 H new ATOM 0 HG2 GLU B 10 13.854 -1.895 -5.822 1.00 1.39 H new ATOM 0 HG3 GLU B 10 13.217 -2.642 -4.370 1.00 1.39 H new ATOM 145 N CYS B 11 10.511 1.207 -3.480 1.00 0.50 N ATOM 146 CA CYS B 11 9.358 2.061 -3.302 1.00 0.37 C ATOM 147 C CYS B 11 9.824 3.451 -2.881 1.00 0.30 C ATOM 148 O CYS B 11 10.015 3.721 -1.692 1.00 0.30 O ATOM 149 CB CYS B 11 8.439 1.451 -2.248 1.00 0.34 C ATOM 150 SG CYS B 11 6.791 2.186 -2.141 1.00 0.26 S ATOM 0 H CYS B 11 10.936 0.891 -2.608 1.00 0.50 H new ATOM 0 HA CYS B 11 8.804 2.149 -4.236 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.331 0.386 -2.456 1.00 0.34 H new ATOM 0 HB3 CYS B 11 8.922 1.538 -1.275 1.00 0.34 H new ATOM 0 HG CYS B 11 6.493 2.403 -0.894 1.00 0.26 H new ATOM 155 N GLU B 12 10.008 4.324 -3.861 1.00 0.31 N ATOM 156 CA GLU B 12 10.505 5.671 -3.615 1.00 0.32 C ATOM 157 C GLU B 12 9.551 6.438 -2.718 1.00 0.24 C ATOM 158 O GLU B 12 9.968 7.239 -1.883 1.00 0.27 O ATOM 159 CB GLU B 12 10.675 6.417 -4.934 1.00 0.45 C ATOM 160 CG GLU B 12 11.545 5.689 -5.946 1.00 1.12 C ATOM 161 CD GLU B 12 11.654 6.436 -7.255 1.00 1.78 C ATOM 162 OE1 GLU B 12 10.708 6.367 -8.067 1.00 2.54 O ATOM 163 OE2 GLU B 12 12.691 7.089 -7.488 1.00 2.04 O ATOM 0 H GLU B 12 9.819 4.121 -4.843 1.00 0.31 H new ATOM 0 HA GLU B 12 11.471 5.592 -3.117 1.00 0.32 H new ATOM 0 HB2 GLU B 12 9.692 6.589 -5.372 1.00 0.45 H new ATOM 0 HB3 GLU B 12 11.110 7.396 -4.733 1.00 0.45 H new ATOM 0 HG2 GLU B 12 12.542 5.546 -5.528 1.00 1.12 H new ATOM 0 HG3 GLU B 12 11.131 4.697 -6.130 1.00 1.12 H new ATOM 170 N VAL B 13 8.272 6.166 -2.888 1.00 0.23 N ATOM 171 CA VAL B 13 7.241 6.842 -2.127 1.00 0.22 C ATOM 172 C VAL B 13 7.314 6.471 -0.643 1.00 0.19 C ATOM 173 O VAL B 13 7.038 7.299 0.222 1.00 0.22 O ATOM 174 CB VAL B 13 5.839 6.548 -2.713 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.578 5.061 -2.807 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.751 7.218 -1.896 1.00 0.81 C ATOM 0 H VAL B 13 7.921 5.476 -3.552 1.00 0.23 H new ATOM 0 HA VAL B 13 7.416 7.915 -2.205 1.00 0.22 H new ATOM 0 HB VAL B 13 5.820 6.962 -3.721 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.585 4.891 -3.223 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.325 4.601 -3.453 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.636 4.618 -1.813 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.778 6.993 -2.332 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.784 6.847 -0.872 1.00 0.81 H new ATOM 0 HG23 VAL B 13 4.908 8.297 -1.896 1.00 0.81 H new ATOM 186 N CYS B 14 7.722 5.237 -0.347 1.00 0.20 N ATOM 187 CA CYS B 14 7.894 4.807 1.040 1.00 0.22 C ATOM 188 C CYS B 14 9.065 5.519 1.695 1.00 0.22 C ATOM 189 O CYS B 14 9.085 5.711 2.911 1.00 0.28 O ATOM 190 CB CYS B 14 8.076 3.297 1.137 1.00 0.29 C ATOM 191 SG CYS B 14 6.565 2.406 1.571 1.00 0.37 S ATOM 0 H CYS B 14 7.938 4.523 -1.043 1.00 0.20 H new ATOM 0 HA CYS B 14 6.983 5.076 1.575 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.446 2.923 0.182 1.00 0.29 H new ATOM 0 HB3 CYS B 14 8.841 3.080 1.882 1.00 0.29 H new ATOM 0 HG CYS B 14 6.413 1.394 0.770 1.00 0.37 H new ATOM 196 N ARG B 15 10.034 5.912 0.885 1.00 0.22 N ATOM 197 CA ARG B 15 11.168 6.684 1.375 1.00 0.28 C ATOM 198 C ARG B 15 10.692 8.041 1.875 1.00 0.26 C ATOM 199 O ARG B 15 11.205 8.574 2.858 1.00 0.32 O ATOM 200 CB ARG B 15 12.213 6.860 0.277 1.00 0.38 C ATOM 201 CG ARG B 15 12.917 5.570 -0.104 1.00 1.13 C ATOM 202 CD ARG B 15 13.773 5.745 -1.348 1.00 1.15 C ATOM 203 NE ARG B 15 14.779 6.797 -1.191 1.00 1.70 N ATOM 204 CZ ARG B 15 15.541 7.254 -2.186 1.00 1.95 C ATOM 205 NH1 ARG B 15 15.445 6.724 -3.401 1.00 1.61 N ATOM 206 NH2 ARG B 15 16.409 8.232 -1.965 1.00 2.84 N ATOM 0 H ARG B 15 10.060 5.710 -0.115 1.00 0.22 H new ATOM 0 HA ARG B 15 11.629 6.143 2.201 1.00 0.28 H new ATOM 0 HB2 ARG B 15 11.732 7.276 -0.608 1.00 0.38 H new ATOM 0 HB3 ARG B 15 12.956 7.586 0.607 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.542 5.238 0.725 1.00 1.13 H new ATOM 0 HG3 ARG B 15 12.177 4.789 -0.278 1.00 1.13 H new ATOM 0 HD2 ARG B 15 14.270 4.803 -1.579 1.00 1.15 H new ATOM 0 HD3 ARG B 15 13.131 5.983 -2.196 1.00 1.15 H new ATOM 0 HE ARG B 15 14.905 7.205 -0.265 1.00 1.70 H new ATOM 0 HH11 ARG B 15 14.787 5.965 -3.576 1.00 1.61 H new ATOM 0 HH12 ARG B 15 16.030 7.077 -4.159 1.00 1.61 H new ATOM 0 HH21 ARG B 15 16.495 8.636 -1.033 1.00 2.84 H new ATOM 0 HH22 ARG B 15 16.991 8.580 -2.727 1.00 2.84 H new ATOM 220 N ASP B 16 9.697 8.583 1.190 1.00 0.24 N ATOM 221 CA ASP B 16 9.084 9.849 1.583 1.00 0.31 C ATOM 222 C ASP B 16 8.061 9.653 2.699 1.00 0.35 C ATOM 223 O ASP B 16 7.476 10.618 3.191 1.00 0.50 O ATOM 224 CB ASP B 16 8.413 10.512 0.377 1.00 0.36 C ATOM 225 CG ASP B 16 9.407 11.180 -0.550 1.00 1.14 C ATOM 226 OD1 ASP B 16 10.222 10.462 -1.172 1.00 1.16 O ATOM 227 OD2 ASP B 16 9.390 12.423 -0.655 1.00 2.12 O ATOM 0 H ASP B 16 9.292 8.165 0.353 1.00 0.24 H new ATOM 0 HA ASP B 16 9.877 10.496 1.958 1.00 0.31 H new ATOM 0 HB2 ASP B 16 7.851 9.762 -0.179 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.695 11.253 0.728 1.00 0.36 H new ATOM 232 N GLY B 17 7.855 8.405 3.099 1.00 0.30 N ATOM 233 CA GLY B 17 6.899 8.106 4.148 1.00 0.37 C ATOM 234 C GLY B 17 5.992 6.952 3.775 1.00 0.43 C ATOM 235 O GLY B 17 5.758 6.055 4.583 1.00 0.70 O ATOM 0 H GLY B 17 8.335 7.591 2.714 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.433 7.865 5.067 1.00 0.37 H new ATOM 0 HA3 GLY B 17 6.296 8.991 4.352 1.00 0.37 H new ATOM 239 N GLY B 18 5.524 6.977 2.532 1.00 0.29 N ATOM 240 CA GLY B 18 4.645 5.939 2.002 1.00 0.44 C ATOM 241 C GLY B 18 3.453 5.612 2.881 1.00 0.35 C ATOM 242 O GLY B 18 3.536 4.744 3.752 1.00 0.47 O ATOM 0 H GLY B 18 5.742 7.716 1.864 1.00 0.29 H new ATOM 0 HA2 GLY B 18 4.283 6.253 1.023 1.00 0.44 H new ATOM 0 HA3 GLY B 18 5.228 5.031 1.850 1.00 0.44 H new ATOM 246 N GLU B 19 2.333 6.271 2.636 1.00 0.34 N ATOM 247 CA GLU B 19 1.114 5.979 3.370 1.00 0.38 C ATOM 248 C GLU B 19 0.400 4.790 2.730 1.00 0.31 C ATOM 249 O GLU B 19 0.067 4.819 1.545 1.00 0.36 O ATOM 250 CB GLU B 19 0.199 7.204 3.393 1.00 0.56 C ATOM 251 CG GLU B 19 0.794 8.405 4.118 1.00 0.77 C ATOM 252 CD GLU B 19 1.002 8.152 5.596 1.00 1.52 C ATOM 253 OE1 GLU B 19 0.017 8.216 6.355 1.00 1.89 O ATOM 254 OE2 GLU B 19 2.153 7.897 6.009 1.00 2.31 O ATOM 0 H GLU B 19 2.243 7.009 1.937 1.00 0.34 H new ATOM 0 HA GLU B 19 1.370 5.726 4.399 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.035 7.490 2.368 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.743 6.933 3.871 1.00 0.56 H new ATOM 0 HG2 GLU B 19 1.749 8.664 3.660 1.00 0.77 H new ATOM 0 HG3 GLU B 19 0.136 9.264 3.990 1.00 0.77 H new ATOM 261 N LEU B 20 0.185 3.743 3.513 1.00 0.34 N ATOM 262 CA LEU B 20 -0.440 2.523 3.016 1.00 0.30 C ATOM 263 C LEU B 20 -1.913 2.466 3.394 1.00 0.29 C ATOM 264 O LEU B 20 -2.293 2.821 4.510 1.00 0.36 O ATOM 265 CB LEU B 20 0.279 1.293 3.570 1.00 0.34 C ATOM 266 CG LEU B 20 1.604 0.941 2.891 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.351 -0.102 3.701 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.365 0.424 1.477 1.00 0.54 C ATOM 0 H LEU B 20 0.435 3.713 4.501 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.361 2.529 1.929 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.466 1.451 4.632 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.390 0.436 3.488 1.00 0.34 H new ATOM 0 HG LEU B 20 2.207 1.847 2.834 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.292 -0.342 3.206 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.555 0.289 4.698 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.743 -1.003 3.783 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.320 0.180 1.013 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.742 -0.469 1.517 1.00 0.54 H new ATOM 0 HD23 LEU B 20 0.862 1.192 0.889 1.00 0.54 H new ATOM 280 N PHE B 21 -2.737 2.023 2.457 1.00 0.28 N ATOM 281 CA PHE B 21 -4.166 1.881 2.699 1.00 0.32 C ATOM 282 C PHE B 21 -4.613 0.457 2.392 1.00 0.27 C ATOM 283 O PHE B 21 -5.625 0.227 1.731 1.00 0.31 O ATOM 284 CB PHE B 21 -4.939 2.896 1.852 1.00 0.42 C ATOM 285 CG PHE B 21 -4.551 4.315 2.164 1.00 0.57 C ATOM 286 CD1 PHE B 21 -5.010 4.932 3.317 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.711 5.024 1.317 1.00 0.71 C ATOM 288 CE1 PHE B 21 -4.642 6.225 3.618 1.00 0.86 C ATOM 289 CE2 PHE B 21 -3.342 6.321 1.615 1.00 0.88 C ATOM 290 CZ PHE B 21 -3.809 6.922 2.768 1.00 0.95 C ATOM 0 H PHE B 21 -2.440 1.755 1.519 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.375 2.080 3.750 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.758 2.696 0.796 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -6.008 2.768 2.022 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -5.664 4.393 3.987 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -3.342 4.557 0.416 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -5.006 6.693 4.520 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -2.689 6.865 0.948 1.00 0.88 H new ATOM 0 HZ PHE B 21 -3.522 7.936 3.003 1.00 0.95 H new ATOM 300 N CYS B 22 -3.823 -0.499 2.855 1.00 0.22 N ATOM 301 CA CYS B 22 -4.104 -1.903 2.617 1.00 0.20 C ATOM 302 C CYS B 22 -3.892 -2.730 3.882 1.00 0.22 C ATOM 303 O CYS B 22 -3.186 -2.302 4.794 1.00 0.28 O ATOM 304 CB CYS B 22 -3.183 -2.413 1.509 1.00 0.25 C ATOM 305 SG CYS B 22 -3.334 -1.506 -0.058 1.00 0.61 S ATOM 0 H CYS B 22 -2.979 -0.325 3.400 1.00 0.22 H new ATOM 0 HA CYS B 22 -5.147 -2.005 2.318 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.151 -2.353 1.853 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -3.398 -3.466 1.329 1.00 0.25 H new ATOM 310 N CYS B 23 -4.511 -3.913 3.930 1.00 0.22 N ATOM 311 CA CYS B 23 -4.256 -4.869 5.009 1.00 0.28 C ATOM 312 C CYS B 23 -2.808 -5.334 4.930 1.00 0.25 C ATOM 313 O CYS B 23 -2.187 -5.190 3.879 1.00 0.27 O ATOM 314 CB CYS B 23 -5.163 -6.103 4.887 1.00 0.44 C ATOM 315 SG CYS B 23 -6.898 -5.752 4.557 1.00 0.96 S ATOM 0 H CYS B 23 -5.189 -4.230 3.237 1.00 0.22 H new ATOM 0 HA CYS B 23 -4.459 -4.372 5.957 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -4.779 -6.738 4.088 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -5.095 -6.677 5.811 1.00 0.44 H new ATOM 0 HG CYS B 23 -6.999 -5.052 3.466 1.00 0.96 H new ATOM 320 N ASP B 24 -2.275 -5.890 6.010 1.00 0.29 N ATOM 321 CA ASP B 24 -0.912 -6.422 6.002 1.00 0.36 C ATOM 322 C ASP B 24 -0.702 -7.354 4.812 1.00 0.38 C ATOM 323 O ASP B 24 0.216 -7.161 4.016 1.00 0.40 O ATOM 324 CB ASP B 24 -0.607 -7.160 7.309 1.00 0.45 C ATOM 325 CG ASP B 24 -0.670 -6.250 8.516 1.00 0.92 C ATOM 326 OD1 ASP B 24 0.341 -5.582 8.816 1.00 1.15 O ATOM 327 OD2 ASP B 24 -1.728 -6.196 9.175 1.00 1.44 O ATOM 0 H ASP B 24 -2.761 -5.986 6.902 1.00 0.29 H new ATOM 0 HA ASP B 24 -0.225 -5.580 5.911 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -1.318 -7.976 7.436 1.00 0.45 H new ATOM 0 HB3 ASP B 24 0.385 -7.608 7.247 1.00 0.45 H new ATOM 332 N THR B 25 -1.581 -8.340 4.676 1.00 0.42 N ATOM 333 CA THR B 25 -1.515 -9.281 3.568 1.00 0.46 C ATOM 334 C THR B 25 -1.628 -8.559 2.220 1.00 0.35 C ATOM 335 O THR B 25 -0.820 -8.781 1.320 1.00 0.37 O ATOM 336 CB THR B 25 -2.623 -10.343 3.678 1.00 0.59 C ATOM 337 OG1 THR B 25 -2.578 -10.953 4.975 1.00 0.72 O ATOM 338 CG2 THR B 25 -2.462 -11.413 2.606 1.00 0.64 C ATOM 0 H THR B 25 -2.351 -8.508 5.324 1.00 0.42 H new ATOM 0 HA THR B 25 -0.545 -9.775 3.621 1.00 0.46 H new ATOM 0 HB THR B 25 -3.585 -9.852 3.533 1.00 0.59 H new ATOM 0 HG1 THR B 25 -3.285 -11.628 5.044 1.00 0.72 H new ATOM 0 HG21 THR B 25 -3.258 -12.151 2.706 1.00 0.64 H new ATOM 0 HG22 THR B 25 -2.517 -10.951 1.620 1.00 0.64 H new ATOM 0 HG23 THR B 25 -1.496 -11.903 2.723 1.00 0.64 H new ATOM 346 N CYS B 26 -2.606 -7.666 2.102 1.00 0.30 N ATOM 347 CA CYS B 26 -2.842 -6.953 0.849 1.00 0.28 C ATOM 348 C CYS B 26 -1.656 -6.045 0.496 1.00 0.22 C ATOM 349 O CYS B 26 -1.308 -5.889 -0.673 1.00 0.25 O ATOM 350 CB CYS B 26 -4.141 -6.139 0.938 1.00 0.41 C ATOM 351 SG CYS B 26 -5.610 -7.139 1.275 1.00 0.59 S ATOM 0 H CYS B 26 -3.247 -7.419 2.856 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.945 -7.689 0.052 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -4.036 -5.390 1.722 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -4.286 -5.601 0.001 1.00 0.41 H new ATOM 0 HG CYS B 26 -6.149 -6.755 2.394 1.00 0.59 H new ATOM 356 N SER B 27 -1.034 -5.469 1.519 1.00 0.19 N ATOM 357 CA SER B 27 0.125 -4.602 1.336 1.00 0.20 C ATOM 358 C SER B 27 1.346 -5.414 0.914 1.00 0.24 C ATOM 359 O SER B 27 2.177 -4.946 0.147 1.00 0.33 O ATOM 360 CB SER B 27 0.424 -3.842 2.633 1.00 0.24 C ATOM 361 OG SER B 27 1.522 -2.960 2.478 1.00 1.21 O ATOM 0 H SER B 27 -1.316 -5.588 2.492 1.00 0.19 H new ATOM 0 HA SER B 27 -0.103 -3.886 0.547 1.00 0.20 H new ATOM 0 HB2 SER B 27 -0.458 -3.277 2.936 1.00 0.24 H new ATOM 0 HB3 SER B 27 0.637 -4.553 3.431 1.00 0.24 H new ATOM 0 HG SER B 27 2.160 -3.100 3.209 1.00 1.21 H new ATOM 367 N ARG B 28 1.436 -6.639 1.413 1.00 0.23 N ATOM 368 CA ARG B 28 2.558 -7.512 1.096 1.00 0.29 C ATOM 369 C ARG B 28 2.451 -8.049 -0.328 1.00 0.25 C ATOM 370 O ARG B 28 3.454 -8.408 -0.944 1.00 0.32 O ATOM 371 CB ARG B 28 2.622 -8.670 2.095 1.00 0.41 C ATOM 372 CG ARG B 28 3.198 -8.278 3.449 1.00 1.16 C ATOM 373 CD ARG B 28 2.842 -9.287 4.535 1.00 1.29 C ATOM 374 NE ARG B 28 3.151 -10.664 4.147 1.00 1.92 N ATOM 375 CZ ARG B 28 2.831 -11.732 4.881 1.00 2.37 C ATOM 376 NH1 ARG B 28 2.197 -11.581 6.035 1.00 2.25 N ATOM 377 NH2 ARG B 28 3.151 -12.947 4.460 1.00 3.35 N ATOM 0 H ARG B 28 0.745 -7.051 2.040 1.00 0.23 H new ATOM 0 HA ARG B 28 3.475 -6.927 1.168 1.00 0.29 H new ATOM 0 HB2 ARG B 28 1.618 -9.070 2.239 1.00 0.41 H new ATOM 0 HB3 ARG B 28 3.227 -9.471 1.671 1.00 0.41 H new ATOM 0 HG2 ARG B 28 4.282 -8.196 3.372 1.00 1.16 H new ATOM 0 HG3 ARG B 28 2.823 -7.294 3.731 1.00 1.16 H new ATOM 0 HD2 ARG B 28 3.385 -9.040 5.447 1.00 1.29 H new ATOM 0 HD3 ARG B 28 1.779 -9.208 4.765 1.00 1.29 H new ATOM 0 HE ARG B 28 3.639 -10.816 3.264 1.00 1.92 H new ATOM 0 HH11 ARG B 28 1.952 -10.647 6.364 1.00 2.25 H new ATOM 0 HH12 ARG B 28 1.954 -12.399 6.594 1.00 2.25 H new ATOM 0 HH21 ARG B 28 3.642 -13.067 3.574 1.00 3.35 H new ATOM 0 HH22 ARG B 28 2.906 -13.762 5.022 1.00 3.35 H new ATOM 391 N VAL B 29 1.233 -8.109 -0.846 1.00 0.21 N ATOM 392 CA VAL B 29 1.011 -8.614 -2.193 1.00 0.22 C ATOM 393 C VAL B 29 1.009 -7.480 -3.221 1.00 0.20 C ATOM 394 O VAL B 29 1.631 -7.592 -4.275 1.00 0.24 O ATOM 395 CB VAL B 29 -0.311 -9.408 -2.294 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.496 -9.974 -3.691 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.346 -10.529 -1.269 1.00 0.30 C ATOM 0 H VAL B 29 0.387 -7.816 -0.357 1.00 0.21 H new ATOM 0 HA VAL B 29 1.838 -9.288 -2.414 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.130 -8.720 -2.086 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.433 -10.529 -3.738 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.521 -9.158 -4.414 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.333 -10.642 -3.926 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.285 -11.074 -1.358 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.487 -11.210 -1.446 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.265 -10.108 -0.267 1.00 0.30 H new ATOM 407 N PHE B 30 0.332 -6.382 -2.905 1.00 0.18 N ATOM 408 CA PHE B 30 0.208 -5.271 -3.842 1.00 0.21 C ATOM 409 C PHE B 30 0.789 -3.997 -3.238 1.00 0.18 C ATOM 410 O PHE B 30 0.115 -2.970 -3.185 1.00 0.21 O ATOM 411 CB PHE B 30 -1.263 -5.017 -4.205 1.00 0.25 C ATOM 412 CG PHE B 30 -2.034 -6.240 -4.627 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.791 -6.856 -5.846 1.00 0.42 C ATOM 414 CD2 PHE B 30 -3.016 -6.764 -3.801 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.512 -7.971 -6.227 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.738 -7.877 -4.178 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.486 -8.482 -5.392 1.00 0.53 C ATOM 0 H PHE B 30 -0.138 -6.237 -2.011 1.00 0.18 H new ATOM 0 HA PHE B 30 0.760 -5.540 -4.743 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.762 -4.570 -3.345 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.301 -4.285 -5.012 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -1.031 -6.460 -6.503 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.218 -6.295 -2.850 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -2.314 -8.443 -7.178 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.500 -8.274 -3.524 1.00 0.46 H new ATOM 0 HZ PHE B 30 -4.050 -9.354 -5.689 1.00 0.53 H new ATOM 427 N HIS B 31 2.034 -4.064 -2.784 1.00 0.18 N ATOM 428 CA HIS B 31 2.662 -2.934 -2.100 1.00 0.19 C ATOM 429 C HIS B 31 2.725 -1.699 -2.994 1.00 0.22 C ATOM 430 O HIS B 31 2.261 -0.635 -2.608 1.00 0.25 O ATOM 431 CB HIS B 31 4.070 -3.320 -1.628 1.00 0.23 C ATOM 432 CG HIS B 31 4.790 -2.246 -0.856 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.526 -1.928 0.458 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.814 -1.438 -1.234 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.381 -0.955 0.829 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.185 -0.623 -0.165 1.00 0.32 N ATOM 0 H HIS B 31 2.631 -4.886 -2.875 1.00 0.18 H new ATOM 0 HA HIS B 31 2.048 -2.685 -1.235 1.00 0.19 H new ATOM 0 HB2 HIS B 31 3.998 -4.211 -1.004 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.670 -3.588 -2.498 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.810 -2.354 1.046 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.271 -1.428 -2.213 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.406 -0.505 1.811 1.00 0.31 H new ATOM 444 N GLU B 32 3.230 -1.862 -4.207 1.00 0.27 N ATOM 445 CA GLU B 32 3.475 -0.725 -5.094 1.00 0.34 C ATOM 446 C GLU B 32 2.164 -0.080 -5.520 1.00 0.35 C ATOM 447 O GLU B 32 2.030 1.143 -5.520 1.00 0.41 O ATOM 448 CB GLU B 32 4.252 -1.167 -6.334 1.00 0.42 C ATOM 449 CG GLU B 32 5.645 -1.694 -6.038 1.00 0.77 C ATOM 450 CD GLU B 32 6.342 -2.189 -7.284 1.00 1.41 C ATOM 451 OE1 GLU B 32 6.126 -3.357 -7.666 1.00 2.31 O ATOM 452 OE2 GLU B 32 7.115 -1.416 -7.886 1.00 1.50 O ATOM 0 H GLU B 32 3.479 -2.768 -4.604 1.00 0.27 H new ATOM 0 HA GLU B 32 4.067 0.006 -4.543 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.684 -1.942 -6.848 1.00 0.42 H new ATOM 0 HB3 GLU B 32 4.333 -0.323 -7.019 1.00 0.42 H new ATOM 0 HG2 GLU B 32 6.241 -0.905 -5.579 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.579 -2.506 -5.313 1.00 0.77 H new ATOM 459 N ASP B 33 1.203 -0.918 -5.865 1.00 0.32 N ATOM 460 CA ASP B 33 -0.092 -0.453 -6.337 1.00 0.36 C ATOM 461 C ASP B 33 -0.906 0.125 -5.182 1.00 0.33 C ATOM 462 O ASP B 33 -1.807 0.934 -5.388 1.00 0.39 O ATOM 463 CB ASP B 33 -0.851 -1.595 -7.019 1.00 0.38 C ATOM 464 CG ASP B 33 -2.012 -1.103 -7.863 1.00 1.02 C ATOM 465 OD1 ASP B 33 -1.769 -0.353 -8.832 1.00 1.51 O ATOM 466 OD2 ASP B 33 -3.168 -1.483 -7.584 1.00 1.80 O ATOM 0 H ASP B 33 1.295 -1.933 -5.827 1.00 0.32 H new ATOM 0 HA ASP B 33 0.068 0.338 -7.069 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -0.162 -2.159 -7.648 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -1.224 -2.282 -6.260 1.00 0.38 H new ATOM 471 N CYS B 34 -0.574 -0.296 -3.965 1.00 0.27 N ATOM 472 CA CYS B 34 -1.263 0.182 -2.762 1.00 0.30 C ATOM 473 C CYS B 34 -0.990 1.663 -2.522 1.00 0.44 C ATOM 474 O CYS B 34 -1.777 2.355 -1.878 1.00 0.65 O ATOM 475 CB CYS B 34 -0.825 -0.620 -1.528 1.00 0.33 C ATOM 476 SG CYS B 34 -1.762 -0.228 -0.013 1.00 1.14 S ATOM 0 H CYS B 34 0.170 -0.969 -3.782 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.332 0.041 -2.923 1.00 0.30 H new ATOM 0 HB2 CYS B 34 -0.931 -1.683 -1.743 1.00 0.33 H new ATOM 0 HB3 CYS B 34 0.234 -0.436 -1.345 1.00 0.33 H new ATOM 481 N HIS B 35 0.123 2.153 -3.047 1.00 0.39 N ATOM 482 CA HIS B 35 0.495 3.546 -2.858 1.00 0.50 C ATOM 483 C HIS B 35 -0.126 4.423 -3.942 1.00 0.65 C ATOM 484 O HIS B 35 0.033 5.642 -3.932 1.00 0.78 O ATOM 485 CB HIS B 35 2.019 3.708 -2.879 1.00 0.43 C ATOM 486 CG HIS B 35 2.724 3.032 -1.738 1.00 0.37 C ATOM 487 ND1 HIS B 35 2.963 3.621 -0.517 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.222 1.776 -1.648 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.592 2.721 0.256 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.771 1.578 -0.386 1.00 0.32 N ATOM 0 H HIS B 35 0.781 1.609 -3.605 1.00 0.39 H new ATOM 0 HA HIS B 35 0.117 3.862 -1.886 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.403 3.308 -3.817 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.261 4.771 -2.863 1.00 0.43 H new ATOM 0 HD1 HIS B 35 2.708 4.571 -0.248 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.197 1.039 -2.437 1.00 0.33 H new ATOM 0 HE1 HIS B 35 3.911 2.906 1.271 1.00 0.35 H new ATOM 498 N ILE B 36 -0.831 3.796 -4.879 1.00 0.84 N ATOM 499 CA ILE B 36 -1.362 4.501 -6.037 1.00 1.05 C ATOM 500 C ILE B 36 -2.827 4.129 -6.288 1.00 1.43 C ATOM 501 O ILE B 36 -3.117 2.996 -6.668 1.00 1.74 O ATOM 502 CB ILE B 36 -0.545 4.157 -7.304 1.00 1.38 C ATOM 503 CG1 ILE B 36 0.953 4.376 -7.059 1.00 1.29 C ATOM 504 CG2 ILE B 36 -1.020 4.991 -8.484 1.00 1.85 C ATOM 505 CD1 ILE B 36 1.833 3.909 -8.199 1.00 1.59 C ATOM 0 H ILE B 36 -1.047 2.799 -4.857 1.00 0.84 H new ATOM 0 HA ILE B 36 -1.291 5.568 -5.826 1.00 1.05 H new ATOM 0 HB ILE B 36 -0.702 3.104 -7.538 1.00 1.38 H new ATOM 0 HG12 ILE B 36 1.132 5.437 -6.885 1.00 1.29 H new ATOM 0 HG13 ILE B 36 1.244 3.851 -6.149 1.00 1.29 H new ATOM 0 HG21 ILE B 36 -0.435 4.737 -9.368 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -2.073 4.785 -8.674 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -0.893 6.049 -8.256 1.00 1.85 H new ATOM 0 HD11 ILE B 36 2.878 4.097 -7.952 1.00 1.59 H new ATOM 0 HD12 ILE B 36 1.684 2.841 -8.360 1.00 1.59 H new ATOM 0 HD13 ILE B 36 1.571 4.452 -9.107 1.00 1.59 H new ATOM 517 N PRO B 37 -3.782 5.060 -6.093 1.00 1.52 N ATOM 518 CA PRO B 37 -3.536 6.411 -5.592 1.00 1.26 C ATOM 519 C PRO B 37 -3.714 6.509 -4.075 1.00 1.31 C ATOM 520 O PRO B 37 -4.581 5.850 -3.493 1.00 1.67 O ATOM 521 CB PRO B 37 -4.622 7.211 -6.311 1.00 1.57 C ATOM 522 CG PRO B 37 -5.780 6.267 -6.423 1.00 1.96 C ATOM 523 CD PRO B 37 -5.212 4.861 -6.384 1.00 2.02 C ATOM 0 HA PRO B 37 -2.518 6.756 -5.774 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -4.893 8.105 -5.749 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -4.285 7.542 -7.293 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -6.484 6.421 -5.605 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -6.327 6.436 -7.350 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -5.695 4.257 -5.616 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -5.358 4.346 -7.333 1.00 2.02 H new ATOM 531 N PRO B 38 -2.896 7.333 -3.412 1.00 1.27 N ATOM 532 CA PRO B 38 -2.973 7.512 -1.965 1.00 1.71 C ATOM 533 C PRO B 38 -4.167 8.372 -1.555 1.00 1.99 C ATOM 534 O PRO B 38 -4.455 9.389 -2.188 1.00 1.85 O ATOM 535 CB PRO B 38 -1.660 8.217 -1.626 1.00 1.88 C ATOM 536 CG PRO B 38 -1.327 8.987 -2.859 1.00 1.65 C ATOM 537 CD PRO B 38 -1.838 8.164 -4.019 1.00 1.19 C ATOM 0 HA PRO B 38 -3.109 6.567 -1.440 1.00 1.71 H new ATOM 0 HB2 PRO B 38 -1.773 8.875 -0.764 1.00 1.88 H new ATOM 0 HB3 PRO B 38 -0.876 7.501 -1.380 1.00 1.88 H new ATOM 0 HG2 PRO B 38 -1.796 9.971 -2.843 1.00 1.65 H new ATOM 0 HG3 PRO B 38 -0.252 9.148 -2.939 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -2.231 8.795 -4.816 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -1.048 7.553 -4.456 1.00 1.19 H new ATOM 545 N VAL B 39 -4.868 7.950 -0.510 1.00 2.53 N ATOM 546 CA VAL B 39 -5.949 8.743 0.061 1.00 2.92 C ATOM 547 C VAL B 39 -5.352 9.967 0.753 1.00 2.94 C ATOM 548 O VAL B 39 -4.865 9.881 1.880 1.00 3.39 O ATOM 549 CB VAL B 39 -6.781 7.925 1.073 1.00 3.68 C ATOM 550 CG1 VAL B 39 -7.950 8.738 1.598 1.00 4.52 C ATOM 551 CG2 VAL B 39 -7.274 6.629 0.448 1.00 3.96 C ATOM 0 H VAL B 39 -4.706 7.060 -0.039 1.00 2.53 H new ATOM 0 HA VAL B 39 -6.617 9.049 -0.744 1.00 2.92 H new ATOM 0 HB VAL B 39 -6.133 7.676 1.913 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -8.520 8.139 2.309 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -7.576 9.633 2.095 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -8.595 9.026 0.768 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -7.857 6.071 1.180 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -7.898 6.856 -0.416 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -6.420 6.030 0.131 1.00 3.96 H new ATOM 561 N GLU B 40 -5.391 11.098 0.068 1.00 2.65 N ATOM 562 CA GLU B 40 -4.603 12.260 0.460 1.00 2.74 C ATOM 563 C GLU B 40 -5.165 12.980 1.685 1.00 3.10 C ATOM 564 O GLU B 40 -4.415 13.321 2.601 1.00 3.45 O ATOM 565 CB GLU B 40 -4.487 13.235 -0.714 1.00 2.44 C ATOM 566 CG GLU B 40 -3.624 14.449 -0.416 1.00 2.64 C ATOM 567 CD GLU B 40 -3.456 15.350 -1.616 1.00 2.87 C ATOM 568 OE1 GLU B 40 -2.553 15.086 -2.440 1.00 2.98 O ATOM 569 OE2 GLU B 40 -4.221 16.327 -1.742 1.00 3.47 O ATOM 0 H GLU B 40 -5.962 11.239 -0.766 1.00 2.65 H new ATOM 0 HA GLU B 40 -3.616 11.891 0.738 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -4.073 12.708 -1.573 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -5.485 13.570 -0.997 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -4.071 15.017 0.400 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -2.643 14.118 -0.074 1.00 2.64 H new ATOM 576 N ALA B 41 -6.467 13.213 1.708 1.00 3.25 N ATOM 577 CA ALA B 41 -7.068 14.021 2.762 1.00 3.66 C ATOM 578 C ALA B 41 -7.442 13.181 3.975 1.00 3.50 C ATOM 579 O ALA B 41 -6.962 13.432 5.082 1.00 3.77 O ATOM 580 CB ALA B 41 -8.284 14.765 2.233 1.00 4.09 C ATOM 0 H ALA B 41 -7.126 12.858 1.015 1.00 3.25 H new ATOM 0 HA ALA B 41 -6.322 14.748 3.085 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -8.721 15.363 3.033 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -7.983 15.418 1.414 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -9.021 14.048 1.873 1.00 4.09 H new ATOM 586 N GLU B 42 -8.281 12.178 3.761 1.00 3.29 N ATOM 587 CA GLU B 42 -8.807 11.375 4.859 1.00 3.23 C ATOM 588 C GLU B 42 -7.709 10.552 5.524 1.00 2.80 C ATOM 589 O GLU B 42 -7.646 10.481 6.751 1.00 3.07 O ATOM 590 CB GLU B 42 -9.928 10.464 4.359 1.00 3.77 C ATOM 591 CG GLU B 42 -11.177 11.222 3.941 1.00 4.31 C ATOM 592 CD GLU B 42 -11.855 11.905 5.111 1.00 4.93 C ATOM 593 OE1 GLU B 42 -11.522 13.073 5.404 1.00 5.32 O ATOM 594 OE2 GLU B 42 -12.720 11.270 5.751 1.00 5.23 O ATOM 0 H GLU B 42 -8.613 11.900 2.838 1.00 3.29 H new ATOM 0 HA GLU B 42 -9.211 12.056 5.608 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -9.564 9.883 3.512 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -10.188 9.754 5.145 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -10.913 11.968 3.192 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -11.877 10.532 3.471 1.00 4.31 H new ATOM 601 N ARG B 43 -6.842 9.953 4.708 1.00 2.49 N ATOM 602 CA ARG B 43 -5.737 9.125 5.199 1.00 2.34 C ATOM 603 C ARG B 43 -6.203 8.156 6.285 1.00 2.04 C ATOM 604 O ARG B 43 -5.808 8.262 7.448 1.00 2.30 O ATOM 605 CB ARG B 43 -4.592 9.994 5.727 1.00 2.80 C ATOM 606 CG ARG B 43 -3.979 10.899 4.672 1.00 3.35 C ATOM 607 CD ARG B 43 -2.681 11.521 5.157 1.00 4.31 C ATOM 608 NE ARG B 43 -2.053 12.351 4.128 1.00 4.98 N ATOM 609 CZ ARG B 43 -0.793 12.791 4.186 1.00 5.90 C ATOM 610 NH1 ARG B 43 -0.035 12.508 5.240 1.00 6.19 N ATOM 611 NH2 ARG B 43 -0.295 13.518 3.191 1.00 6.74 N ATOM 0 H ARG B 43 -6.884 10.027 3.692 1.00 2.49 H new ATOM 0 HA ARG B 43 -5.372 8.541 4.354 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -4.961 10.607 6.549 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -3.815 9.348 6.135 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -3.792 10.326 3.764 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -4.686 11.687 4.412 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -2.878 12.127 6.041 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -1.991 10.732 5.458 1.00 4.31 H new ATOM 0 HE ARG B 43 -2.613 12.610 3.315 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -0.415 11.954 6.007 1.00 6.19 H new ATOM 0 HH12 ARG B 43 0.927 12.845 5.282 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -0.875 13.741 2.382 1.00 6.74 H new ATOM 0 HH22 ARG B 43 0.667 13.853 3.236 1.00 6.74 H new ATOM 625 N THR B 44 -7.052 7.221 5.901 1.00 1.74 N ATOM 626 CA THR B 44 -7.616 6.271 6.842 1.00 1.49 C ATOM 627 C THR B 44 -6.935 4.907 6.722 1.00 1.26 C ATOM 628 O THR B 44 -7.105 4.216 5.717 1.00 1.13 O ATOM 629 CB THR B 44 -9.130 6.120 6.610 1.00 1.47 C ATOM 630 OG1 THR B 44 -9.381 5.802 5.233 1.00 1.56 O ATOM 631 CG2 THR B 44 -9.861 7.405 6.976 1.00 1.71 C ATOM 0 H THR B 44 -7.368 7.099 4.939 1.00 1.74 H new ATOM 0 HA THR B 44 -7.444 6.655 7.847 1.00 1.49 H new ATOM 0 HB THR B 44 -9.498 5.314 7.246 1.00 1.47 H new ATOM 0 HG1 THR B 44 -10.346 5.705 5.090 1.00 1.56 H new ATOM 0 HG21 THR B 44 -10.930 7.277 6.805 1.00 1.71 H new ATOM 0 HG22 THR B 44 -9.687 7.636 8.027 1.00 1.71 H new ATOM 0 HG23 THR B 44 -9.490 8.223 6.359 1.00 1.71 H new ATOM 639 N PRO B 45 -6.152 4.501 7.741 1.00 1.32 N ATOM 640 CA PRO B 45 -5.426 3.224 7.722 1.00 1.21 C ATOM 641 C PRO B 45 -6.362 2.022 7.810 1.00 1.05 C ATOM 642 O PRO B 45 -5.993 0.904 7.457 1.00 1.03 O ATOM 643 CB PRO B 45 -4.520 3.286 8.963 1.00 1.51 C ATOM 644 CG PRO B 45 -4.577 4.701 9.439 1.00 1.74 C ATOM 645 CD PRO B 45 -5.899 5.251 8.980 1.00 1.61 C ATOM 0 HA PRO B 45 -4.876 3.095 6.790 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -4.867 2.600 9.735 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -3.498 2.997 8.716 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -4.492 4.749 10.525 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -3.751 5.282 9.029 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -6.683 5.088 9.719 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -5.850 6.325 8.800 1.00 1.61 H new ATOM 653 N TRP B 46 -7.579 2.261 8.272 1.00 1.03 N ATOM 654 CA TRP B 46 -8.578 1.208 8.386 1.00 1.02 C ATOM 655 C TRP B 46 -9.493 1.202 7.164 1.00 0.92 C ATOM 656 O TRP B 46 -10.713 1.076 7.279 1.00 1.16 O ATOM 657 CB TRP B 46 -9.394 1.377 9.675 1.00 1.17 C ATOM 658 CG TRP B 46 -9.921 2.768 9.890 1.00 1.26 C ATOM 659 CD1 TRP B 46 -11.065 3.301 9.372 1.00 1.50 C ATOM 660 CD2 TRP B 46 -9.325 3.799 10.689 1.00 1.48 C ATOM 661 NE1 TRP B 46 -11.217 4.597 9.795 1.00 1.88 N ATOM 662 CE2 TRP B 46 -10.164 4.928 10.603 1.00 1.82 C ATOM 663 CE3 TRP B 46 -8.167 3.881 11.465 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -9.880 6.118 11.263 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -7.887 5.065 12.121 1.00 1.96 C ATOM 666 CH2 TRP B 46 -8.739 6.169 12.016 1.00 2.19 C ATOM 0 H TRP B 46 -7.901 3.180 8.576 1.00 1.03 H new ATOM 0 HA TRP B 46 -8.063 0.248 8.431 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -10.233 0.681 9.655 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -8.771 1.101 10.526 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -11.752 2.778 8.723 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -11.990 5.214 9.547 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -7.502 3.034 11.551 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -10.537 6.972 11.184 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -6.995 5.139 12.725 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -8.491 7.080 12.540 1.00 2.19 H new ATOM 677 N ASN B 47 -8.892 1.348 5.995 1.00 0.78 N ATOM 678 CA ASN B 47 -9.637 1.367 4.745 1.00 0.85 C ATOM 679 C ASN B 47 -8.788 0.772 3.633 1.00 0.71 C ATOM 680 O ASN B 47 -8.026 1.479 2.974 1.00 0.73 O ATOM 681 CB ASN B 47 -10.055 2.798 4.386 1.00 1.10 C ATOM 682 CG ASN B 47 -10.818 2.876 3.077 1.00 1.54 C ATOM 683 OD1 ASN B 47 -11.489 1.926 2.674 1.00 1.79 O ATOM 684 ND2 ASN B 47 -10.735 4.018 2.411 1.00 2.31 N ATOM 0 H ASN B 47 -7.884 1.456 5.884 1.00 0.78 H new ATOM 0 HA ASN B 47 -10.540 0.768 4.866 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -10.674 3.203 5.187 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -9.166 3.426 4.321 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -11.238 4.133 1.531 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -10.168 4.782 2.778 1.00 2.31 H new ATOM 691 N CYS B 48 -8.905 -0.534 3.451 1.00 0.60 N ATOM 692 CA CYS B 48 -8.153 -1.223 2.419 1.00 0.48 C ATOM 693 C CYS B 48 -8.826 -1.026 1.076 1.00 0.49 C ATOM 694 O CYS B 48 -9.982 -1.412 0.882 1.00 0.54 O ATOM 695 CB CYS B 48 -8.067 -2.714 2.745 1.00 0.43 C ATOM 696 SG CYS B 48 -7.218 -3.730 1.508 1.00 0.35 S ATOM 0 H CYS B 48 -9.514 -1.136 4.005 1.00 0.60 H new ATOM 0 HA CYS B 48 -7.145 -0.811 2.377 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.555 -2.831 3.700 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -9.078 -3.099 2.876 1.00 0.43 H new ATOM 0 HG CYS B 48 -7.792 -4.894 1.435 1.00 0.35 H new ATOM 701 N ILE B 49 -8.089 -0.457 0.137 1.00 0.48 N ATOM 702 CA ILE B 49 -8.629 -0.170 -1.180 1.00 0.53 C ATOM 703 C ILE B 49 -8.808 -1.434 -2.012 1.00 0.46 C ATOM 704 O ILE B 49 -9.714 -1.506 -2.831 1.00 0.51 O ATOM 705 CB ILE B 49 -7.767 0.855 -1.955 1.00 0.63 C ATOM 706 CG1 ILE B 49 -6.273 0.534 -1.833 1.00 0.55 C ATOM 707 CG2 ILE B 49 -8.054 2.267 -1.457 1.00 0.78 C ATOM 708 CD1 ILE B 49 -5.384 1.463 -2.636 1.00 0.68 C ATOM 0 H ILE B 49 -7.114 -0.185 0.263 1.00 0.48 H new ATOM 0 HA ILE B 49 -9.611 0.271 -1.011 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.034 0.792 -3.010 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -5.984 0.585 -0.783 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.103 -0.491 -2.161 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -7.442 2.979 -2.010 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -9.108 2.499 -1.610 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -7.818 2.333 -0.395 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -4.341 1.175 -2.501 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -5.646 1.394 -3.692 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -5.525 2.488 -2.293 1.00 0.68 H new ATOM 720 N PHE B 50 -7.964 -2.437 -1.792 1.00 0.40 N ATOM 721 CA PHE B 50 -8.045 -3.674 -2.568 1.00 0.44 C ATOM 722 C PHE B 50 -9.191 -4.559 -2.104 1.00 0.49 C ATOM 723 O PHE B 50 -9.849 -5.203 -2.919 1.00 0.65 O ATOM 724 CB PHE B 50 -6.726 -4.445 -2.524 1.00 0.48 C ATOM 725 CG PHE B 50 -5.639 -3.753 -3.284 1.00 0.42 C ATOM 726 CD1 PHE B 50 -5.512 -3.926 -4.653 1.00 0.49 C ATOM 727 CD2 PHE B 50 -4.757 -2.913 -2.635 1.00 0.55 C ATOM 728 CE1 PHE B 50 -4.525 -3.271 -5.354 1.00 0.59 C ATOM 729 CE2 PHE B 50 -3.767 -2.260 -3.329 1.00 0.69 C ATOM 730 CZ PHE B 50 -3.649 -2.436 -4.691 1.00 0.67 C ATOM 0 H PHE B 50 -7.223 -2.421 -1.091 1.00 0.40 H new ATOM 0 HA PHE B 50 -8.242 -3.386 -3.601 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -6.417 -4.573 -1.487 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -6.877 -5.443 -2.937 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -6.194 -4.581 -5.175 1.00 0.49 H new ATOM 0 HD2 PHE B 50 -4.846 -2.767 -1.569 1.00 0.55 H new ATOM 0 HE1 PHE B 50 -4.436 -3.410 -6.421 1.00 0.59 H new ATOM 0 HE2 PHE B 50 -3.081 -1.609 -2.807 1.00 0.69 H new ATOM 0 HZ PHE B 50 -2.873 -1.922 -5.238 1.00 0.67 H new ATOM 740 N CYS B 51 -9.442 -4.586 -0.803 1.00 0.43 N ATOM 741 CA CYS B 51 -10.535 -5.391 -0.279 1.00 0.54 C ATOM 742 C CYS B 51 -11.877 -4.820 -0.730 1.00 0.72 C ATOM 743 O CYS B 51 -12.714 -5.545 -1.257 1.00 0.99 O ATOM 744 CB CYS B 51 -10.466 -5.506 1.248 1.00 0.44 C ATOM 745 SG CYS B 51 -9.330 -6.791 1.834 1.00 0.48 S ATOM 0 H CYS B 51 -8.913 -4.069 -0.101 1.00 0.43 H new ATOM 0 HA CYS B 51 -10.437 -6.399 -0.682 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -10.158 -4.546 1.662 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -11.464 -5.714 1.633 1.00 0.44 H new ATOM 0 HG CYS B 51 -8.558 -6.300 2.757 1.00 0.48 H new ATOM 750 N ARG B 52 -12.070 -3.518 -0.544 1.00 0.70 N ATOM 751 CA ARG B 52 -13.295 -2.863 -1.000 1.00 0.95 C ATOM 752 C ARG B 52 -13.377 -2.822 -2.528 1.00 1.06 C ATOM 753 O ARG B 52 -14.447 -2.597 -3.094 1.00 1.24 O ATOM 754 CB ARG B 52 -13.406 -1.445 -0.427 1.00 1.08 C ATOM 755 CG ARG B 52 -12.350 -0.478 -0.943 1.00 1.39 C ATOM 756 CD ARG B 52 -12.451 0.871 -0.252 1.00 1.65 C ATOM 757 NE ARG B 52 -13.715 1.545 -0.541 1.00 2.26 N ATOM 758 CZ ARG B 52 -14.329 2.375 0.302 1.00 2.98 C ATOM 759 NH1 ARG B 52 -13.807 2.628 1.495 1.00 3.10 N ATOM 760 NH2 ARG B 52 -15.469 2.954 -0.051 1.00 4.00 N ATOM 0 H ARG B 52 -11.402 -2.899 -0.085 1.00 0.70 H new ATOM 0 HA ARG B 52 -14.133 -3.455 -0.632 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -14.393 -1.047 -0.662 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -13.334 -1.498 0.659 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -11.358 -0.899 -0.780 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -12.468 -0.348 -2.019 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -12.352 0.734 0.825 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -11.623 1.504 -0.571 1.00 1.65 H new ATOM 0 HE ARG B 52 -14.155 1.369 -1.444 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -12.930 2.186 1.772 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -14.282 3.264 2.135 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -15.875 2.764 -0.967 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -15.939 3.589 0.594 1.00 4.00 H new ATOM 774 N MET B 53 -12.245 -3.040 -3.187 1.00 1.05 N ATOM 775 CA MET B 53 -12.193 -3.052 -4.648 1.00 1.25 C ATOM 776 C MET B 53 -12.861 -4.305 -5.196 1.00 1.89 C ATOM 777 O MET B 53 -13.502 -4.274 -6.248 1.00 2.26 O ATOM 778 CB MET B 53 -10.740 -2.983 -5.131 1.00 1.60 C ATOM 779 CG MET B 53 -10.581 -3.014 -6.643 1.00 2.25 C ATOM 780 SD MET B 53 -8.850 -3.040 -7.154 1.00 3.15 S ATOM 781 CE MET B 53 -8.258 -1.504 -6.445 1.00 3.89 C ATOM 0 H MET B 53 -11.348 -3.211 -2.733 1.00 1.05 H new ATOM 0 HA MET B 53 -12.730 -2.178 -5.016 1.00 1.25 H new ATOM 0 HB2 MET B 53 -10.285 -2.069 -4.748 1.00 1.60 H new ATOM 0 HB3 MET B 53 -10.187 -3.818 -4.702 1.00 1.60 H new ATOM 0 HG2 MET B 53 -11.087 -3.894 -7.041 1.00 2.25 H new ATOM 0 HG3 MET B 53 -11.071 -2.141 -7.075 1.00 2.25 H new ATOM 0 HE1 MET B 53 -7.314 -1.227 -6.914 1.00 3.89 H new ATOM 0 HE2 MET B 53 -8.993 -0.717 -6.616 1.00 3.89 H new ATOM 0 HE3 MET B 53 -8.107 -1.632 -5.373 1.00 3.89 H new