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 23 CYS SG : rot -128:sc= 0.844 USER MOD Set 1.2: B 26 CYS SG : rot 82:sc= 0.592 USER MOD Set 1.3: B 48 CYS SG : rot 162:sc= 0.452 USER MOD Set 1.4: B 51 CYS SG : rot 32:sc= 0.599 USER MOD Set 2.1: B 11 CYS SG : rot -134:sc= -0.471 USER MOD Set 2.2: B 14 CYS SG : rot 131:sc= 0.0951 USER MOD Set 2.3: B 27 SER OG : rot -140:sc= -0.0304 USER MOD Set 2.4: B 31 HIS : no HE2:sc= 0.0293 X(o=-4.9,f=-4.6) USER MOD Set 2.5: B 35 HIS : no HE2:sc= -4.51! C(o=-4.9!,f=-4.9!) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 44 THR OG1 : rot 46:sc= 0.158 USER MOD Single : B 47 ASN : amide:sc= -0.0252 K(o=-0.025,f=-9.4!) USER MOD Single : B 53 MET CE :methyl -161:sc= -0.0927 (180deg=-0.558) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU B 8 10.416 -2.438 0.743 1.00 1.35 N ATOM 100 CA LEU B 8 10.124 -1.023 0.593 1.00 1.05 C ATOM 101 C LEU B 8 11.345 -0.313 0.035 1.00 0.94 C ATOM 102 O LEU B 8 11.363 0.907 -0.119 1.00 1.20 O ATOM 103 CB LEU B 8 9.664 -0.400 1.923 1.00 1.07 C ATOM 104 CG LEU B 8 10.564 -0.643 3.144 1.00 1.19 C ATOM 105 CD1 LEU B 8 11.739 0.327 3.175 1.00 1.32 C ATOM 106 CD2 LEU B 8 9.750 -0.533 4.425 1.00 1.43 C ATOM 0 HA LEU B 8 9.298 -0.904 -0.109 1.00 1.05 H new ATOM 0 HB2 LEU B 8 9.567 0.676 1.780 1.00 1.07 H new ATOM 0 HB3 LEU B 8 8.669 -0.782 2.152 1.00 1.07 H new ATOM 0 HG LEU B 8 10.971 -1.651 3.066 1.00 1.19 H new ATOM 0 HD11 LEU B 8 12.354 0.126 4.052 1.00 1.32 H new ATOM 0 HD12 LEU B 8 12.339 0.200 2.274 1.00 1.32 H new ATOM 0 HD13 LEU B 8 11.365 1.350 3.221 1.00 1.32 H new ATOM 0 HD21 LEU B 8 10.398 -0.707 5.284 1.00 1.43 H new ATOM 0 HD22 LEU B 8 9.315 0.464 4.495 1.00 1.43 H new ATOM 0 HD23 LEU B 8 8.953 -1.277 4.415 1.00 1.43 H new ATOM 118 N ASP B 9 12.355 -1.108 -0.296 1.00 0.94 N ATOM 119 CA ASP B 9 13.598 -0.590 -0.846 1.00 1.23 C ATOM 120 C ASP B 9 13.384 -0.132 -2.275 1.00 1.14 C ATOM 121 O ASP B 9 13.987 0.840 -2.724 1.00 1.47 O ATOM 122 CB ASP B 9 14.704 -1.649 -0.802 1.00 1.62 C ATOM 123 CG ASP B 9 15.123 -2.008 0.609 1.00 2.10 C ATOM 124 OD1 ASP B 9 15.661 -1.129 1.318 1.00 2.46 O ATOM 125 OD2 ASP B 9 14.902 -3.163 1.023 1.00 2.61 O ATOM 0 H ASP B 9 12.335 -2.122 -0.191 1.00 0.94 H new ATOM 0 HA ASP B 9 13.909 0.258 -0.236 1.00 1.23 H new ATOM 0 HB2 ASP B 9 14.359 -2.548 -1.313 1.00 1.62 H new ATOM 0 HB3 ASP B 9 15.572 -1.283 -1.351 1.00 1.62 H new ATOM 130 N GLU B 10 12.518 -0.838 -2.986 1.00 0.84 N ATOM 131 CA GLU B 10 12.182 -0.477 -4.358 1.00 0.80 C ATOM 132 C GLU B 10 10.967 0.438 -4.376 1.00 0.65 C ATOM 133 O GLU B 10 10.467 0.821 -5.435 1.00 0.75 O ATOM 134 CB GLU B 10 11.914 -1.730 -5.192 1.00 0.91 C ATOM 135 CG GLU B 10 13.105 -2.668 -5.272 1.00 1.39 C ATOM 136 CD GLU B 10 12.822 -3.900 -6.104 1.00 2.01 C ATOM 137 OE1 GLU B 10 12.989 -3.840 -7.339 1.00 2.28 O ATOM 138 OE2 GLU B 10 12.433 -4.936 -5.529 1.00 2.67 O ATOM 0 H GLU B 10 12.034 -1.665 -2.637 1.00 0.84 H new ATOM 0 HA GLU B 10 13.028 0.053 -4.795 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.066 -2.267 -4.766 1.00 0.91 H new ATOM 0 HB3 GLU B 10 11.628 -1.432 -6.201 1.00 0.91 H new ATOM 0 HG2 GLU B 10 13.955 -2.134 -5.698 1.00 1.39 H new ATOM 0 HG3 GLU B 10 13.391 -2.972 -4.265 1.00 1.39 H new ATOM 145 N CYS B 11 10.510 0.789 -3.189 1.00 0.50 N ATOM 146 CA CYS B 11 9.351 1.641 -3.028 1.00 0.37 C ATOM 147 C CYS B 11 9.803 3.042 -2.633 1.00 0.30 C ATOM 148 O CYS B 11 9.993 3.341 -1.452 1.00 0.30 O ATOM 149 CB CYS B 11 8.439 1.037 -1.965 1.00 0.34 C ATOM 150 SG CYS B 11 6.847 1.859 -1.740 1.00 0.26 S ATOM 0 H CYS B 11 10.933 0.491 -2.310 1.00 0.50 H new ATOM 0 HA CYS B 11 8.798 1.714 -3.964 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.255 -0.007 -2.221 1.00 0.34 H new ATOM 0 HB3 CYS B 11 8.968 1.043 -1.012 1.00 0.34 H new ATOM 0 HG CYS B 11 6.622 2.030 -0.471 1.00 0.26 H new ATOM 155 N GLU B 12 9.977 3.895 -3.632 1.00 0.31 N ATOM 156 CA GLU B 12 10.454 5.254 -3.413 1.00 0.32 C ATOM 157 C GLU B 12 9.488 6.030 -2.542 1.00 0.24 C ATOM 158 O GLU B 12 9.894 6.804 -1.673 1.00 0.27 O ATOM 159 CB GLU B 12 10.631 5.965 -4.750 1.00 0.45 C ATOM 160 CG GLU B 12 11.648 5.295 -5.657 1.00 1.12 C ATOM 161 CD GLU B 12 13.048 5.347 -5.087 1.00 1.78 C ATOM 162 OE1 GLU B 12 13.401 4.454 -4.290 1.00 2.54 O ATOM 163 OE2 GLU B 12 13.813 6.265 -5.442 1.00 2.04 O ATOM 0 H GLU B 12 9.794 3.668 -4.609 1.00 0.31 H new ATOM 0 HA GLU B 12 11.415 5.202 -2.901 1.00 0.32 H new ATOM 0 HB2 GLU B 12 9.670 6.006 -5.262 1.00 0.45 H new ATOM 0 HB3 GLU B 12 10.939 6.995 -4.568 1.00 0.45 H new ATOM 0 HG2 GLU B 12 11.361 4.255 -5.815 1.00 1.12 H new ATOM 0 HG3 GLU B 12 11.637 5.781 -6.633 1.00 1.12 H new ATOM 170 N VAL B 13 8.208 5.781 -2.752 1.00 0.23 N ATOM 171 CA VAL B 13 7.169 6.489 -2.038 1.00 0.22 C ATOM 172 C VAL B 13 7.198 6.153 -0.545 1.00 0.19 C ATOM 173 O VAL B 13 6.821 6.975 0.288 1.00 0.22 O ATOM 174 CB VAL B 13 5.780 6.198 -2.651 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.499 4.711 -2.690 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.686 6.925 -1.890 1.00 0.81 C ATOM 0 H VAL B 13 7.865 5.088 -3.417 1.00 0.23 H new ATOM 0 HA VAL B 13 7.361 7.557 -2.139 1.00 0.22 H new ATOM 0 HB VAL B 13 5.789 6.568 -3.676 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.515 4.538 -3.126 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.257 4.213 -3.295 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.522 4.310 -1.677 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.719 6.703 -2.342 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.685 6.596 -0.851 1.00 0.81 H new ATOM 0 HG23 VAL B 13 4.867 7.999 -1.930 1.00 0.81 H new ATOM 186 N CYS B 14 7.690 4.966 -0.200 1.00 0.20 N ATOM 187 CA CYS B 14 7.844 4.596 1.204 1.00 0.22 C ATOM 188 C CYS B 14 8.890 5.478 1.865 1.00 0.22 C ATOM 189 O CYS B 14 8.708 5.945 2.988 1.00 0.28 O ATOM 190 CB CYS B 14 8.248 3.131 1.356 1.00 0.29 C ATOM 191 SG CYS B 14 6.931 2.059 1.971 1.00 0.37 S ATOM 0 H CYS B 14 7.986 4.251 -0.865 1.00 0.20 H new ATOM 0 HA CYS B 14 6.879 4.739 1.690 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.584 2.756 0.389 1.00 0.29 H new ATOM 0 HB3 CYS B 14 9.098 3.069 2.035 1.00 0.29 H new ATOM 0 HG CYS B 14 6.836 1.008 1.211 1.00 0.37 H new ATOM 196 N ARG B 15 9.978 5.719 1.149 1.00 0.22 N ATOM 197 CA ARG B 15 11.068 6.519 1.683 1.00 0.28 C ATOM 198 C ARG B 15 10.671 7.988 1.753 1.00 0.26 C ATOM 199 O ARG B 15 11.201 8.752 2.564 1.00 0.32 O ATOM 200 CB ARG B 15 12.335 6.336 0.848 1.00 0.38 C ATOM 201 CG ARG B 15 12.856 4.906 0.868 1.00 1.13 C ATOM 202 CD ARG B 15 14.275 4.802 0.329 1.00 1.15 C ATOM 203 NE ARG B 15 14.360 5.048 -1.111 1.00 1.70 N ATOM 204 CZ ARG B 15 15.482 5.423 -1.730 1.00 1.95 C ATOM 205 NH1 ARG B 15 16.582 5.668 -1.027 1.00 1.61 N ATOM 206 NH2 ARG B 15 15.503 5.550 -3.048 1.00 2.84 N ATOM 0 H ARG B 15 10.129 5.374 0.201 1.00 0.22 H new ATOM 0 HA ARG B 15 11.280 6.176 2.696 1.00 0.28 H new ATOM 0 HB2 ARG B 15 12.131 6.629 -0.182 1.00 0.38 H new ATOM 0 HB3 ARG B 15 13.110 7.005 1.222 1.00 0.38 H new ATOM 0 HG2 ARG B 15 12.829 4.526 1.889 1.00 1.13 H new ATOM 0 HG3 ARG B 15 12.197 4.273 0.274 1.00 1.13 H new ATOM 0 HD2 ARG B 15 14.910 5.517 0.852 1.00 1.15 H new ATOM 0 HD3 ARG B 15 14.668 3.809 0.546 1.00 1.15 H new ATOM 0 HE ARG B 15 13.517 4.926 -1.672 1.00 1.70 H new ATOM 0 HH11 ARG B 15 16.571 5.570 -0.012 1.00 1.61 H new ATOM 0 HH12 ARG B 15 17.438 5.954 -1.502 1.00 1.61 H new ATOM 0 HH21 ARG B 15 14.661 5.361 -3.592 1.00 2.84 H new ATOM 0 HH22 ARG B 15 16.361 5.837 -3.519 1.00 2.84 H new ATOM 220 N ASP B 16 9.739 8.377 0.895 1.00 0.24 N ATOM 221 CA ASP B 16 9.163 9.718 0.942 1.00 0.31 C ATOM 222 C ASP B 16 8.089 9.830 2.021 1.00 0.35 C ATOM 223 O ASP B 16 7.408 10.850 2.126 1.00 0.50 O ATOM 224 CB ASP B 16 8.580 10.111 -0.416 1.00 0.36 C ATOM 225 CG ASP B 16 9.640 10.590 -1.386 1.00 1.14 C ATOM 226 OD1 ASP B 16 10.020 11.777 -1.329 1.00 1.16 O ATOM 227 OD2 ASP B 16 10.100 9.778 -2.214 1.00 2.12 O ATOM 0 H ASP B 16 9.363 7.783 0.155 1.00 0.24 H new ATOM 0 HA ASP B 16 9.971 10.406 1.192 1.00 0.31 H new ATOM 0 HB2 ASP B 16 8.059 9.255 -0.846 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.839 10.898 -0.276 1.00 0.36 H new ATOM 232 N GLY B 17 7.939 8.777 2.815 1.00 0.30 N ATOM 233 CA GLY B 17 7.019 8.813 3.938 1.00 0.37 C ATOM 234 C GLY B 17 5.578 8.582 3.530 1.00 0.43 C ATOM 235 O GLY B 17 4.652 9.062 4.193 1.00 0.70 O ATOM 0 H GLY B 17 8.439 7.896 2.701 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.311 8.055 4.665 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.100 9.779 4.436 1.00 0.37 H new ATOM 239 N GLY B 18 5.392 7.862 2.433 1.00 0.29 N ATOM 240 CA GLY B 18 4.061 7.546 1.958 1.00 0.44 C ATOM 241 C GLY B 18 3.310 6.612 2.882 1.00 0.35 C ATOM 242 O GLY B 18 3.907 5.925 3.716 1.00 0.47 O ATOM 0 H GLY B 18 6.147 7.488 1.859 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.493 8.469 1.844 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.132 7.091 0.970 1.00 0.44 H new ATOM 246 N GLU B 19 1.998 6.581 2.725 1.00 0.34 N ATOM 247 CA GLU B 19 1.143 5.767 3.571 1.00 0.38 C ATOM 248 C GLU B 19 0.609 4.563 2.809 1.00 0.31 C ATOM 249 O GLU B 19 0.517 4.581 1.579 1.00 0.36 O ATOM 250 CB GLU B 19 -0.022 6.599 4.108 1.00 0.56 C ATOM 251 CG GLU B 19 0.408 7.741 5.016 1.00 0.77 C ATOM 252 CD GLU B 19 -0.740 8.303 5.824 1.00 1.52 C ATOM 253 OE1 GLU B 19 -1.452 9.186 5.305 1.00 2.31 O ATOM 254 OE2 GLU B 19 -0.948 7.857 6.972 1.00 1.89 O ATOM 0 H GLU B 19 1.499 7.115 2.014 1.00 0.34 H new ATOM 0 HA GLU B 19 1.742 5.409 4.408 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.583 7.007 3.267 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.700 5.946 4.657 1.00 0.56 H new ATOM 0 HG2 GLU B 19 1.186 7.389 5.693 1.00 0.77 H new ATOM 0 HG3 GLU B 19 0.846 8.536 4.412 1.00 0.77 H new ATOM 261 N LEU B 20 0.274 3.522 3.553 1.00 0.34 N ATOM 262 CA LEU B 20 -0.316 2.322 2.985 1.00 0.30 C ATOM 263 C LEU B 20 -1.822 2.342 3.172 1.00 0.29 C ATOM 264 O LEU B 20 -2.314 2.568 4.280 1.00 0.36 O ATOM 265 CB LEU B 20 0.259 1.071 3.652 1.00 0.34 C ATOM 266 CG LEU B 20 1.633 0.625 3.151 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.230 -0.404 4.098 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.524 0.038 1.748 1.00 0.54 C ATOM 0 H LEU B 20 0.403 3.485 4.564 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.080 2.298 1.921 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.325 1.251 4.725 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.444 0.250 3.509 1.00 0.34 H new ATOM 0 HG LEU B 20 2.287 1.497 3.117 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.208 -0.713 3.730 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.338 0.034 5.090 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.573 -1.272 4.154 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.511 -0.274 1.407 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.856 -0.823 1.765 1.00 0.54 H new ATOM 0 HD23 LEU B 20 1.127 0.792 1.068 1.00 0.54 H new ATOM 280 N PHE B 21 -2.554 2.105 2.098 1.00 0.28 N ATOM 281 CA PHE B 21 -4.007 2.085 2.162 1.00 0.32 C ATOM 282 C PHE B 21 -4.505 0.652 2.007 1.00 0.27 C ATOM 283 O PHE B 21 -5.577 0.393 1.457 1.00 0.31 O ATOM 284 CB PHE B 21 -4.594 2.995 1.077 1.00 0.42 C ATOM 285 CG PHE B 21 -4.026 4.390 1.108 1.00 0.57 C ATOM 286 CD1 PHE B 21 -4.414 5.293 2.091 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.120 4.808 0.144 1.00 0.71 C ATOM 288 CE1 PHE B 21 -3.908 6.576 2.109 1.00 0.86 C ATOM 289 CE2 PHE B 21 -2.611 6.092 0.162 1.00 0.88 C ATOM 290 CZ PHE B 21 -2.949 6.953 1.189 1.00 0.95 C ATOM 0 H PHE B 21 -2.168 1.924 1.171 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.335 2.462 3.130 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.405 2.553 0.099 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.676 3.046 1.200 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -5.120 4.987 2.849 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -2.809 4.121 -0.630 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -4.262 7.286 2.842 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -1.950 6.423 -0.625 1.00 0.88 H new ATOM 0 HZ PHE B 21 -2.466 7.915 1.272 1.00 0.95 H new ATOM 300 N CYS B 22 -3.703 -0.279 2.499 1.00 0.22 N ATOM 301 CA CYS B 22 -4.002 -1.695 2.394 1.00 0.20 C ATOM 302 C CYS B 22 -3.764 -2.397 3.716 1.00 0.22 C ATOM 303 O CYS B 22 -3.020 -1.910 4.567 1.00 0.28 O ATOM 304 CB CYS B 22 -3.127 -2.347 1.324 1.00 0.25 C ATOM 305 SG CYS B 22 -3.721 -2.119 -0.376 1.00 0.61 S ATOM 0 H CYS B 22 -2.828 -0.073 2.981 1.00 0.22 H new ATOM 0 HA CYS B 22 -5.052 -1.792 2.120 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.118 -1.941 1.400 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -3.057 -3.415 1.531 1.00 0.25 H new ATOM 310 N CYS B 23 -4.395 -3.550 3.870 1.00 0.22 N ATOM 311 CA CYS B 23 -4.161 -4.391 5.021 1.00 0.28 C ATOM 312 C CYS B 23 -2.891 -5.199 4.767 1.00 0.25 C ATOM 313 O CYS B 23 -2.402 -5.219 3.633 1.00 0.27 O ATOM 314 CB CYS B 23 -5.366 -5.314 5.263 1.00 0.44 C ATOM 315 SG CYS B 23 -5.494 -6.697 4.104 1.00 0.96 S ATOM 0 H CYS B 23 -5.075 -3.921 3.207 1.00 0.22 H new ATOM 0 HA CYS B 23 -4.034 -3.782 5.916 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -5.307 -5.710 6.277 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -6.279 -4.722 5.205 1.00 0.44 H new ATOM 0 HG CYS B 23 -6.683 -6.715 3.580 1.00 0.96 H new ATOM 320 N ASP B 24 -2.374 -5.862 5.795 1.00 0.29 N ATOM 321 CA ASP B 24 -1.093 -6.575 5.698 1.00 0.36 C ATOM 322 C ASP B 24 -1.046 -7.500 4.489 1.00 0.38 C ATOM 323 O ASP B 24 -0.106 -7.449 3.695 1.00 0.40 O ATOM 324 CB ASP B 24 -0.832 -7.393 6.964 1.00 0.45 C ATOM 325 CG ASP B 24 -0.727 -6.531 8.200 1.00 0.92 C ATOM 326 OD1 ASP B 24 0.384 -6.040 8.489 1.00 1.15 O ATOM 327 OD2 ASP B 24 -1.751 -6.342 8.889 1.00 1.44 O ATOM 0 H ASP B 24 -2.819 -5.924 6.711 1.00 0.29 H new ATOM 0 HA ASP B 24 -0.319 -5.816 5.583 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -1.636 -8.116 7.097 1.00 0.45 H new ATOM 0 HB3 ASP B 24 0.090 -7.961 6.842 1.00 0.45 H new ATOM 332 N THR B 25 -2.077 -8.317 4.343 1.00 0.42 N ATOM 333 CA THR B 25 -2.121 -9.325 3.298 1.00 0.46 C ATOM 334 C THR B 25 -2.044 -8.702 1.902 1.00 0.35 C ATOM 335 O THR B 25 -1.236 -9.117 1.074 1.00 0.37 O ATOM 336 CB THR B 25 -3.394 -10.179 3.436 1.00 0.59 C ATOM 337 OG1 THR B 25 -3.478 -10.689 4.777 1.00 0.72 O ATOM 338 CG2 THR B 25 -3.393 -11.336 2.450 1.00 0.64 C ATOM 0 H THR B 25 -2.902 -8.300 4.942 1.00 0.42 H new ATOM 0 HA THR B 25 -1.247 -9.965 3.419 1.00 0.46 H new ATOM 0 HB THR B 25 -4.257 -9.550 3.218 1.00 0.59 H new ATOM 0 HG1 THR B 25 -4.288 -11.232 4.870 1.00 0.72 H new ATOM 0 HG21 THR B 25 -4.305 -11.920 2.573 1.00 0.64 H new ATOM 0 HG22 THR B 25 -3.345 -10.947 1.433 1.00 0.64 H new ATOM 0 HG23 THR B 25 -2.528 -11.972 2.636 1.00 0.64 H new ATOM 346 N CYS B 26 -2.855 -7.682 1.653 1.00 0.30 N ATOM 347 CA CYS B 26 -2.877 -7.046 0.339 1.00 0.28 C ATOM 348 C CYS B 26 -1.614 -6.219 0.104 1.00 0.22 C ATOM 349 O CYS B 26 -1.108 -6.161 -1.013 1.00 0.25 O ATOM 350 CB CYS B 26 -4.112 -6.160 0.178 1.00 0.41 C ATOM 351 SG CYS B 26 -5.684 -7.022 0.392 1.00 0.59 S ATOM 0 H CYS B 26 -3.500 -7.280 2.333 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.916 -7.842 -0.405 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -4.057 -5.346 0.901 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -4.092 -5.707 -0.813 1.00 0.41 H new ATOM 0 HG CYS B 26 -5.954 -7.124 1.660 1.00 0.59 H new ATOM 356 N SER B 27 -1.100 -5.600 1.163 1.00 0.19 N ATOM 357 CA SER B 27 0.079 -4.748 1.055 1.00 0.20 C ATOM 358 C SER B 27 1.307 -5.565 0.667 1.00 0.24 C ATOM 359 O SER B 27 2.169 -5.099 -0.067 1.00 0.33 O ATOM 360 CB SER B 27 0.328 -4.027 2.383 1.00 0.24 C ATOM 361 OG SER B 27 1.472 -3.196 2.319 1.00 1.21 O ATOM 0 H SER B 27 -1.482 -5.673 2.106 1.00 0.19 H new ATOM 0 HA SER B 27 -0.102 -4.010 0.274 1.00 0.20 H new ATOM 0 HB2 SER B 27 -0.544 -3.427 2.641 1.00 0.24 H new ATOM 0 HB3 SER B 27 0.455 -4.762 3.178 1.00 0.24 H new ATOM 0 HG SER B 27 1.971 -3.261 3.160 1.00 1.21 H new ATOM 367 N ARG B 28 1.377 -6.793 1.154 1.00 0.23 N ATOM 368 CA ARG B 28 2.514 -7.654 0.871 1.00 0.29 C ATOM 369 C ARG B 28 2.441 -8.219 -0.546 1.00 0.25 C ATOM 370 O ARG B 28 3.447 -8.675 -1.092 1.00 0.32 O ATOM 371 CB ARG B 28 2.597 -8.775 1.912 1.00 0.41 C ATOM 372 CG ARG B 28 2.919 -8.261 3.308 1.00 1.16 C ATOM 373 CD ARG B 28 2.820 -9.352 4.362 1.00 1.29 C ATOM 374 NE ARG B 28 2.944 -8.803 5.710 1.00 1.92 N ATOM 375 CZ ARG B 28 3.094 -9.536 6.813 1.00 2.37 C ATOM 376 NH1 ARG B 28 3.142 -10.861 6.739 1.00 2.25 N ATOM 377 NH2 ARG B 28 3.186 -8.937 7.992 1.00 3.35 N ATOM 0 H ARG B 28 0.662 -7.216 1.746 1.00 0.23 H new ATOM 0 HA ARG B 28 3.423 -7.057 0.934 1.00 0.29 H new ATOM 0 HB2 ARG B 28 1.649 -9.312 1.937 1.00 0.41 H new ATOM 0 HB3 ARG B 28 3.361 -9.491 1.608 1.00 0.41 H new ATOM 0 HG2 ARG B 28 3.925 -7.842 3.315 1.00 1.16 H new ATOM 0 HG3 ARG B 28 2.235 -7.451 3.561 1.00 1.16 H new ATOM 0 HD2 ARG B 28 1.865 -9.869 4.264 1.00 1.29 H new ATOM 0 HD3 ARG B 28 3.602 -10.093 4.196 1.00 1.29 H new ATOM 0 HE ARG B 28 2.914 -7.789 5.814 1.00 1.92 H new ATOM 0 HH11 ARG B 28 3.064 -11.324 5.834 1.00 2.25 H new ATOM 0 HH12 ARG B 28 3.257 -11.415 7.587 1.00 2.25 H new ATOM 0 HH21 ARG B 28 3.142 -7.920 8.052 1.00 3.35 H new ATOM 0 HH22 ARG B 28 3.301 -9.493 8.839 1.00 3.35 H new ATOM 391 N VAL B 29 1.253 -8.189 -1.138 1.00 0.21 N ATOM 392 CA VAL B 29 1.073 -8.668 -2.503 1.00 0.22 C ATOM 393 C VAL B 29 1.142 -7.516 -3.512 1.00 0.20 C ATOM 394 O VAL B 29 1.757 -7.645 -4.571 1.00 0.24 O ATOM 395 CB VAL B 29 -0.267 -9.423 -2.672 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.412 -9.962 -4.087 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.375 -10.556 -1.667 1.00 0.30 C ATOM 0 H VAL B 29 0.403 -7.839 -0.696 1.00 0.21 H new ATOM 0 HA VAL B 29 1.890 -9.362 -2.701 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.075 -8.715 -2.488 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.362 -10.489 -4.180 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.385 -9.135 -4.796 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.406 -10.650 -4.300 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.324 -11.074 -1.803 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.446 -11.257 -1.819 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.324 -10.152 -0.656 1.00 0.30 H new ATOM 407 N PHE B 30 0.532 -6.387 -3.174 1.00 0.18 N ATOM 408 CA PHE B 30 0.481 -5.243 -4.081 1.00 0.21 C ATOM 409 C PHE B 30 1.060 -4.006 -3.406 1.00 0.18 C ATOM 410 O PHE B 30 0.425 -2.955 -3.392 1.00 0.21 O ATOM 411 CB PHE B 30 -0.964 -4.939 -4.506 1.00 0.25 C ATOM 412 CG PHE B 30 -1.721 -6.108 -5.074 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.409 -6.623 -6.323 1.00 0.42 C ATOM 414 CD2 PHE B 30 -2.762 -6.682 -4.360 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.119 -7.688 -6.844 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.473 -7.748 -4.876 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.150 -8.252 -6.119 1.00 0.53 C ATOM 0 H PHE B 30 0.065 -6.237 -2.279 1.00 0.18 H new ATOM 0 HA PHE B 30 1.069 -5.497 -4.963 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.508 -4.559 -3.641 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -0.948 -4.141 -5.248 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -0.603 -6.187 -6.895 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.020 -6.290 -3.387 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -1.867 -8.079 -7.819 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.280 -8.186 -4.308 1.00 0.46 H new ATOM 0 HZ PHE B 30 -3.703 -9.087 -6.524 1.00 0.53 H new ATOM 427 N HIS B 31 2.261 -4.132 -2.857 1.00 0.18 N ATOM 428 CA HIS B 31 2.868 -3.052 -2.077 1.00 0.19 C ATOM 429 C HIS B 31 2.904 -1.744 -2.857 1.00 0.22 C ATOM 430 O HIS B 31 2.439 -0.719 -2.374 1.00 0.25 O ATOM 431 CB HIS B 31 4.283 -3.447 -1.639 1.00 0.23 C ATOM 432 CG HIS B 31 4.946 -2.459 -0.716 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.514 -2.193 0.564 1.00 0.27 N ATOM 434 CD2 HIS B 31 6.048 -1.685 -0.905 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.345 -1.284 1.101 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.295 -0.941 0.250 1.00 0.32 N ATOM 0 H HIS B 31 2.837 -4.970 -2.935 1.00 0.18 H new ATOM 0 HA HIS B 31 2.249 -2.893 -1.194 1.00 0.19 H new ATOM 0 HB2 HIS B 31 4.239 -4.417 -1.143 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.904 -3.570 -2.526 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.706 -2.612 1.024 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.640 -1.651 -1.808 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.249 -0.885 2.100 1.00 0.31 H new ATOM 444 N GLU B 32 3.387 -1.800 -4.088 1.00 0.27 N ATOM 445 CA GLU B 32 3.597 -0.593 -4.883 1.00 0.34 C ATOM 446 C GLU B 32 2.268 0.082 -5.208 1.00 0.35 C ATOM 447 O GLU B 32 2.159 1.310 -5.183 1.00 0.41 O ATOM 448 CB GLU B 32 4.335 -0.933 -6.175 1.00 0.42 C ATOM 449 CG GLU B 32 5.707 -1.551 -5.960 1.00 0.77 C ATOM 450 CD GLU B 32 6.365 -1.950 -7.262 1.00 1.41 C ATOM 451 OE1 GLU B 32 7.034 -1.096 -7.880 1.00 1.50 O ATOM 452 OE2 GLU B 32 6.207 -3.118 -7.678 1.00 2.31 O ATOM 0 H GLU B 32 3.642 -2.667 -4.561 1.00 0.27 H new ATOM 0 HA GLU B 32 4.202 0.098 -4.296 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.725 -1.622 -6.759 1.00 0.42 H new ATOM 0 HB3 GLU B 32 4.446 -0.025 -6.768 1.00 0.42 H new ATOM 0 HG2 GLU B 32 6.345 -0.840 -5.435 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.612 -2.428 -5.319 1.00 0.77 H new ATOM 459 N ASP B 33 1.264 -0.731 -5.499 1.00 0.32 N ATOM 460 CA ASP B 33 -0.055 -0.231 -5.866 1.00 0.36 C ATOM 461 C ASP B 33 -0.843 0.200 -4.637 1.00 0.33 C ATOM 462 O ASP B 33 -1.727 1.047 -4.726 1.00 0.39 O ATOM 463 CB ASP B 33 -0.843 -1.289 -6.644 1.00 0.38 C ATOM 464 CG ASP B 33 -0.342 -1.463 -8.063 1.00 1.02 C ATOM 465 OD1 ASP B 33 -0.790 -0.717 -8.960 1.00 1.80 O ATOM 466 OD2 ASP B 33 0.507 -2.349 -8.289 1.00 1.51 O ATOM 0 H ASP B 33 1.338 -1.748 -5.488 1.00 0.32 H new ATOM 0 HA ASP B 33 0.093 0.640 -6.505 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -0.778 -2.243 -6.120 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -1.896 -1.009 -6.666 1.00 0.38 H new ATOM 471 N CYS B 34 -0.511 -0.375 -3.492 1.00 0.27 N ATOM 472 CA CYS B 34 -1.205 -0.071 -2.244 1.00 0.30 C ATOM 473 C CYS B 34 -0.770 1.271 -1.660 1.00 0.44 C ATOM 474 O CYS B 34 -1.273 1.704 -0.620 1.00 0.65 O ATOM 475 CB CYS B 34 -0.987 -1.196 -1.234 1.00 0.33 C ATOM 476 SG CYS B 34 -2.098 -2.617 -1.483 1.00 1.14 S ATOM 0 H CYS B 34 0.239 -1.060 -3.398 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.269 0.007 -2.467 1.00 0.30 H new ATOM 0 HB2 CYS B 34 0.046 -1.537 -1.298 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -1.131 -0.804 -0.227 1.00 0.33 H new ATOM 481 N HIS B 35 0.176 1.918 -2.324 1.00 0.39 N ATOM 482 CA HIS B 35 0.563 3.280 -1.978 1.00 0.50 C ATOM 483 C HIS B 35 -0.170 4.272 -2.867 1.00 0.65 C ATOM 484 O HIS B 35 -0.066 5.487 -2.686 1.00 0.78 O ATOM 485 CB HIS B 35 2.069 3.469 -2.131 1.00 0.43 C ATOM 486 CG HIS B 35 2.860 2.804 -1.050 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.217 3.415 0.131 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.318 1.537 -0.969 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.875 2.513 0.872 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.960 1.350 0.247 1.00 0.32 N ATOM 0 H HIS B 35 0.692 1.521 -3.109 1.00 0.39 H new ATOM 0 HA HIS B 35 0.293 3.458 -0.937 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.382 3.073 -3.097 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.296 4.535 -2.135 1.00 0.43 H new ATOM 0 HD1 HIS B 35 3.017 4.380 0.394 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.202 0.783 -1.734 1.00 0.33 H new ATOM 0 HE1 HIS B 35 4.283 2.710 1.852 1.00 0.35 H new ATOM 498 N ILE B 36 -0.908 3.737 -3.828 1.00 0.84 N ATOM 499 CA ILE B 36 -1.601 4.544 -4.815 1.00 1.05 C ATOM 500 C ILE B 36 -3.107 4.304 -4.719 1.00 1.43 C ATOM 501 O ILE B 36 -3.547 3.166 -4.568 1.00 1.74 O ATOM 502 CB ILE B 36 -1.108 4.195 -6.241 1.00 1.38 C ATOM 503 CG1 ILE B 36 0.417 4.333 -6.318 1.00 1.29 C ATOM 504 CG2 ILE B 36 -1.776 5.078 -7.287 1.00 1.85 C ATOM 505 CD1 ILE B 36 1.002 3.933 -7.658 1.00 1.59 C ATOM 0 H ILE B 36 -1.042 2.732 -3.944 1.00 0.84 H new ATOM 0 HA ILE B 36 -1.389 5.594 -4.616 1.00 1.05 H new ATOM 0 HB ILE B 36 -1.382 3.162 -6.453 1.00 1.38 H new ATOM 0 HG12 ILE B 36 0.690 5.367 -6.107 1.00 1.29 H new ATOM 0 HG13 ILE B 36 0.868 3.719 -5.538 1.00 1.29 H new ATOM 0 HG21 ILE B 36 -1.410 4.809 -8.278 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -2.856 4.935 -7.248 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -1.541 6.123 -7.085 1.00 1.85 H new ATOM 0 HD11 ILE B 36 2.085 4.058 -7.634 1.00 1.59 H new ATOM 0 HD12 ILE B 36 0.762 2.890 -7.863 1.00 1.59 H new ATOM 0 HD13 ILE B 36 0.581 4.563 -8.441 1.00 1.59 H new ATOM 517 N PRO B 37 -3.922 5.363 -4.796 1.00 1.52 N ATOM 518 CA PRO B 37 -3.457 6.741 -4.936 1.00 1.26 C ATOM 519 C PRO B 37 -3.140 7.385 -3.586 1.00 1.31 C ATOM 520 O PRO B 37 -3.898 7.238 -2.624 1.00 1.67 O ATOM 521 CB PRO B 37 -4.654 7.453 -5.603 1.00 1.57 C ATOM 522 CG PRO B 37 -5.733 6.416 -5.738 1.00 1.96 C ATOM 523 CD PRO B 37 -5.380 5.309 -4.785 1.00 2.02 C ATOM 0 HA PRO B 37 -2.531 6.805 -5.507 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -4.994 8.293 -4.998 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -4.375 7.854 -6.577 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -6.709 6.838 -5.499 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -5.789 6.044 -6.761 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -5.788 5.480 -3.789 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -5.756 4.343 -5.122 1.00 2.02 H new ATOM 531 N PRO B 38 -2.008 8.106 -3.502 1.00 1.27 N ATOM 532 CA PRO B 38 -1.606 8.815 -2.281 1.00 1.71 C ATOM 533 C PRO B 38 -2.646 9.854 -1.873 1.00 1.99 C ATOM 534 O PRO B 38 -3.318 10.437 -2.726 1.00 1.85 O ATOM 535 CB PRO B 38 -0.285 9.496 -2.665 1.00 1.88 C ATOM 536 CG PRO B 38 -0.264 9.505 -4.159 1.00 1.65 C ATOM 537 CD PRO B 38 -1.039 8.290 -4.595 1.00 1.19 C ATOM 0 HA PRO B 38 -1.507 8.143 -1.428 1.00 1.71 H new ATOM 0 HB2 PRO B 38 -0.234 10.509 -2.265 1.00 1.88 H new ATOM 0 HB3 PRO B 38 0.569 8.951 -2.263 1.00 1.88 H new ATOM 0 HG2 PRO B 38 -0.716 10.417 -4.550 1.00 1.65 H new ATOM 0 HG3 PRO B 38 0.759 9.470 -4.535 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -1.536 8.450 -5.552 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -0.393 7.420 -4.713 1.00 1.19 H new ATOM 545 N VAL B 39 -2.782 10.082 -0.569 1.00 2.53 N ATOM 546 CA VAL B 39 -3.820 10.969 -0.059 1.00 2.92 C ATOM 547 C VAL B 39 -3.629 12.401 -0.561 1.00 2.94 C ATOM 548 O VAL B 39 -2.605 13.041 -0.309 1.00 3.39 O ATOM 549 CB VAL B 39 -3.909 10.944 1.487 1.00 3.68 C ATOM 550 CG1 VAL B 39 -2.610 11.396 2.140 1.00 4.52 C ATOM 551 CG2 VAL B 39 -5.080 11.789 1.971 1.00 3.96 C ATOM 0 H VAL B 39 -2.189 9.666 0.149 1.00 2.53 H new ATOM 0 HA VAL B 39 -4.766 10.591 -0.447 1.00 2.92 H new ATOM 0 HB VAL B 39 -4.078 9.910 1.787 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -2.717 11.363 3.224 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -1.800 10.734 1.835 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -2.382 12.415 1.829 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -5.125 11.758 3.060 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -4.946 12.819 1.642 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -6.008 11.395 1.558 1.00 3.96 H new ATOM 561 N GLU B 40 -4.614 12.881 -1.303 1.00 2.65 N ATOM 562 CA GLU B 40 -4.582 14.232 -1.835 1.00 2.74 C ATOM 563 C GLU B 40 -5.871 14.970 -1.480 1.00 3.10 C ATOM 564 O GLU B 40 -5.865 16.178 -1.241 1.00 3.45 O ATOM 565 CB GLU B 40 -4.381 14.194 -3.355 1.00 2.44 C ATOM 566 CG GLU B 40 -4.203 15.564 -3.986 1.00 2.64 C ATOM 567 CD GLU B 40 -3.983 15.492 -5.483 1.00 2.87 C ATOM 568 OE1 GLU B 40 -2.851 15.176 -5.907 1.00 2.98 O ATOM 569 OE2 GLU B 40 -4.940 15.751 -6.241 1.00 3.47 O ATOM 0 H GLU B 40 -5.449 12.351 -1.551 1.00 2.65 H new ATOM 0 HA GLU B 40 -3.745 14.769 -1.388 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -3.506 13.584 -3.581 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -5.239 13.702 -3.813 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -5.084 16.172 -3.781 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -3.354 16.066 -3.522 1.00 2.64 H new ATOM 576 N ALA B 41 -6.976 14.233 -1.436 1.00 3.25 N ATOM 577 CA ALA B 41 -8.264 14.811 -1.083 1.00 3.66 C ATOM 578 C ALA B 41 -8.897 14.063 0.087 1.00 3.50 C ATOM 579 O ALA B 41 -9.336 14.674 1.060 1.00 3.77 O ATOM 580 CB ALA B 41 -9.192 14.811 -2.290 1.00 4.09 C ATOM 0 H ALA B 41 -7.004 13.234 -1.641 1.00 3.25 H new ATOM 0 HA ALA B 41 -8.102 15.843 -0.771 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -10.152 15.246 -2.011 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -8.746 15.399 -3.092 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -9.344 13.787 -2.632 1.00 4.09 H new ATOM 586 N GLU B 42 -8.926 12.739 -0.011 1.00 3.29 N ATOM 587 CA GLU B 42 -9.522 11.896 1.016 1.00 3.23 C ATOM 588 C GLU B 42 -9.146 10.433 0.793 1.00 2.80 C ATOM 589 O GLU B 42 -9.525 9.824 -0.208 1.00 3.07 O ATOM 590 CB GLU B 42 -11.044 12.062 1.029 1.00 3.77 C ATOM 591 CG GLU B 42 -11.686 11.937 -0.341 1.00 4.31 C ATOM 592 CD GLU B 42 -13.172 12.208 -0.311 1.00 4.93 C ATOM 593 OE1 GLU B 42 -13.561 13.390 -0.204 1.00 5.32 O ATOM 594 OE2 GLU B 42 -13.961 11.245 -0.404 1.00 5.23 O ATOM 0 H GLU B 42 -8.539 12.223 -0.801 1.00 3.29 H new ATOM 0 HA GLU B 42 -9.133 12.207 1.985 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -11.476 11.313 1.692 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -11.290 13.038 1.448 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -11.207 12.634 -1.028 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -11.511 10.934 -0.731 1.00 4.31 H new ATOM 601 N ARG B 43 -8.379 9.879 1.719 1.00 2.49 N ATOM 602 CA ARG B 43 -7.950 8.489 1.639 1.00 2.34 C ATOM 603 C ARG B 43 -7.917 7.873 3.028 1.00 2.04 C ATOM 604 O ARG B 43 -7.598 8.551 4.003 1.00 2.30 O ATOM 605 CB ARG B 43 -6.574 8.383 0.973 1.00 2.80 C ATOM 606 CG ARG B 43 -6.610 8.552 -0.537 1.00 3.35 C ATOM 607 CD ARG B 43 -7.301 7.375 -1.209 1.00 4.31 C ATOM 608 NE ARG B 43 -7.612 7.638 -2.613 1.00 4.98 N ATOM 609 CZ ARG B 43 -8.454 6.896 -3.336 1.00 5.90 C ATOM 610 NH1 ARG B 43 -9.037 5.831 -2.797 1.00 6.19 N ATOM 611 NH2 ARG B 43 -8.716 7.219 -4.595 1.00 6.74 N ATOM 0 H ARG B 43 -8.038 10.375 2.542 1.00 2.49 H new ATOM 0 HA ARG B 43 -8.666 7.940 1.027 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -5.915 9.140 1.399 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -6.139 7.412 1.211 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -7.132 9.475 -0.789 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -5.593 8.646 -0.919 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -6.662 6.495 -1.140 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -8.222 7.143 -0.673 1.00 4.31 H new ATOM 0 HE ARG B 43 -7.160 8.433 -3.065 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -8.842 5.578 -1.828 1.00 6.19 H new ATOM 0 HH12 ARG B 43 -9.680 5.266 -3.352 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -8.274 8.037 -5.014 1.00 6.74 H new ATOM 0 HH22 ARG B 43 -9.360 6.650 -5.144 1.00 6.74 H new ATOM 625 N THR B 44 -8.261 6.600 3.118 1.00 1.74 N ATOM 626 CA THR B 44 -8.339 5.920 4.397 1.00 1.49 C ATOM 627 C THR B 44 -7.205 4.907 4.565 1.00 1.26 C ATOM 628 O THR B 44 -7.258 3.816 4.005 1.00 1.13 O ATOM 629 CB THR B 44 -9.691 5.198 4.538 1.00 1.47 C ATOM 630 OG1 THR B 44 -9.911 4.350 3.400 1.00 1.56 O ATOM 631 CG2 THR B 44 -10.834 6.195 4.656 1.00 1.71 C ATOM 0 H THR B 44 -8.492 6.015 2.315 1.00 1.74 H new ATOM 0 HA THR B 44 -8.244 6.678 5.175 1.00 1.49 H new ATOM 0 HB THR B 44 -9.662 4.596 5.446 1.00 1.47 H new ATOM 0 HG1 THR B 44 -9.097 3.838 3.211 1.00 1.56 H new ATOM 0 HG21 THR B 44 -11.777 5.657 4.754 1.00 1.71 H new ATOM 0 HG22 THR B 44 -10.681 6.822 5.534 1.00 1.71 H new ATOM 0 HG23 THR B 44 -10.864 6.821 3.764 1.00 1.71 H new ATOM 639 N PRO B 45 -6.159 5.254 5.331 1.00 1.32 N ATOM 640 CA PRO B 45 -5.044 4.340 5.602 1.00 1.21 C ATOM 641 C PRO B 45 -5.442 3.217 6.558 1.00 1.05 C ATOM 642 O PRO B 45 -4.822 2.152 6.584 1.00 1.03 O ATOM 643 CB PRO B 45 -3.970 5.235 6.241 1.00 1.51 C ATOM 644 CG PRO B 45 -4.460 6.641 6.077 1.00 1.74 C ATOM 645 CD PRO B 45 -5.956 6.558 5.971 1.00 1.61 C ATOM 0 HA PRO B 45 -4.703 3.842 4.694 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -3.832 4.989 7.294 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -3.005 5.098 5.753 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -4.164 7.257 6.926 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -4.032 7.100 5.186 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -6.435 6.609 6.949 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -6.366 7.372 5.373 1.00 1.61 H new ATOM 653 N TRP B 46 -6.492 3.456 7.335 1.00 1.03 N ATOM 654 CA TRP B 46 -6.977 2.474 8.303 1.00 1.02 C ATOM 655 C TRP B 46 -8.101 1.628 7.712 1.00 0.92 C ATOM 656 O TRP B 46 -8.884 1.017 8.440 1.00 1.16 O ATOM 657 CB TRP B 46 -7.456 3.170 9.586 1.00 1.17 C ATOM 658 CG TRP B 46 -8.421 4.294 9.337 1.00 1.26 C ATOM 659 CD1 TRP B 46 -9.774 4.196 9.175 1.00 1.50 C ATOM 660 CD2 TRP B 46 -8.103 5.688 9.224 1.00 1.48 C ATOM 661 NE1 TRP B 46 -10.314 5.441 8.964 1.00 1.88 N ATOM 662 CE2 TRP B 46 -9.310 6.372 8.991 1.00 1.82 C ATOM 663 CE3 TRP B 46 -6.914 6.424 9.298 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -9.363 7.753 8.831 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -6.969 7.796 9.138 1.00 1.96 C ATOM 666 CH2 TRP B 46 -8.185 8.446 8.906 1.00 2.19 C ATOM 0 H TRP B 46 -7.027 4.324 7.315 1.00 1.03 H new ATOM 0 HA TRP B 46 -6.147 1.813 8.551 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -7.930 2.433 10.234 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -6.591 3.558 10.124 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -10.336 3.275 9.208 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -11.303 5.640 8.812 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -5.971 5.929 9.477 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -10.300 8.260 8.654 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -6.059 8.375 9.193 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -8.195 9.519 8.783 1.00 2.19 H new ATOM 677 N ASN B 47 -8.172 1.598 6.393 1.00 0.78 N ATOM 678 CA ASN B 47 -9.151 0.782 5.689 1.00 0.85 C ATOM 679 C ASN B 47 -8.529 0.290 4.394 1.00 0.71 C ATOM 680 O ASN B 47 -7.885 1.058 3.685 1.00 0.73 O ATOM 681 CB ASN B 47 -10.430 1.579 5.399 1.00 1.10 C ATOM 682 CG ASN B 47 -11.507 0.732 4.731 1.00 1.54 C ATOM 683 OD1 ASN B 47 -11.624 0.712 3.507 1.00 1.79 O ATOM 684 ND2 ASN B 47 -12.294 0.016 5.525 1.00 2.31 N ATOM 0 H ASN B 47 -7.557 2.135 5.781 1.00 0.78 H new ATOM 0 HA ASN B 47 -9.430 -0.066 6.315 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -10.820 1.987 6.332 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -10.189 2.426 4.757 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -13.023 -0.574 5.123 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -12.170 0.056 6.537 1.00 2.31 H new ATOM 691 N CYS B 48 -8.702 -0.984 4.087 1.00 0.60 N ATOM 692 CA CYS B 48 -8.018 -1.565 2.950 1.00 0.48 C ATOM 693 C CYS B 48 -8.820 -1.342 1.671 1.00 0.49 C ATOM 694 O CYS B 48 -9.963 -1.785 1.555 1.00 0.54 O ATOM 695 CB CYS B 48 -7.789 -3.064 3.186 1.00 0.43 C ATOM 696 SG CYS B 48 -6.726 -3.852 1.954 1.00 0.35 S ATOM 0 H CYS B 48 -9.303 -1.627 4.603 1.00 0.60 H new ATOM 0 HA CYS B 48 -7.051 -1.075 2.835 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.347 -3.202 4.173 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.754 -3.571 3.195 1.00 0.43 H new ATOM 0 HG CYS B 48 -6.279 -4.979 2.424 1.00 0.35 H new ATOM 701 N ILE B 49 -8.204 -0.683 0.698 1.00 0.48 N ATOM 702 CA ILE B 49 -8.882 -0.373 -0.553 1.00 0.53 C ATOM 703 C ILE B 49 -8.921 -1.581 -1.487 1.00 0.46 C ATOM 704 O ILE B 49 -9.840 -1.719 -2.299 1.00 0.51 O ATOM 705 CB ILE B 49 -8.241 0.833 -1.285 1.00 0.63 C ATOM 706 CG1 ILE B 49 -6.732 0.643 -1.467 1.00 0.55 C ATOM 707 CG2 ILE B 49 -8.533 2.127 -0.531 1.00 0.78 C ATOM 708 CD1 ILE B 49 -6.092 1.676 -2.374 1.00 0.68 C ATOM 0 H ILE B 49 -7.240 -0.354 0.751 1.00 0.48 H new ATOM 0 HA ILE B 49 -9.903 -0.103 -0.284 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.686 0.897 -2.278 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.250 0.681 -0.490 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.547 -0.351 -1.875 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -8.076 2.966 -1.057 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -9.611 2.279 -0.473 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -8.121 2.062 0.476 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -5.023 1.477 -2.455 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -6.547 1.623 -3.363 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -6.245 2.671 -1.957 1.00 0.68 H new ATOM 720 N PHE B 50 -7.938 -2.466 -1.358 1.00 0.40 N ATOM 721 CA PHE B 50 -7.875 -3.657 -2.201 1.00 0.44 C ATOM 722 C PHE B 50 -8.853 -4.722 -1.726 1.00 0.49 C ATOM 723 O PHE B 50 -9.383 -5.479 -2.531 1.00 0.65 O ATOM 724 CB PHE B 50 -6.451 -4.218 -2.292 1.00 0.48 C ATOM 725 CG PHE B 50 -5.677 -3.647 -3.448 1.00 0.42 C ATOM 726 CD1 PHE B 50 -5.142 -2.373 -3.381 1.00 0.55 C ATOM 727 CD2 PHE B 50 -5.503 -4.381 -4.609 1.00 0.49 C ATOM 728 CE1 PHE B 50 -4.445 -1.840 -4.446 1.00 0.69 C ATOM 729 CE2 PHE B 50 -4.808 -3.854 -5.682 1.00 0.59 C ATOM 730 CZ PHE B 50 -4.278 -2.582 -5.600 1.00 0.67 C ATOM 0 H PHE B 50 -7.178 -2.383 -0.683 1.00 0.40 H new ATOM 0 HA PHE B 50 -8.169 -3.354 -3.206 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -5.921 -4.005 -1.364 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -6.497 -5.303 -2.391 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -5.272 -1.788 -2.483 1.00 0.55 H new ATOM 0 HD2 PHE B 50 -5.915 -5.377 -4.677 1.00 0.49 H new ATOM 0 HE1 PHE B 50 -4.031 -0.845 -4.378 1.00 0.69 H new ATOM 0 HE2 PHE B 50 -4.680 -4.436 -6.582 1.00 0.59 H new ATOM 0 HZ PHE B 50 -3.734 -2.168 -6.436 1.00 0.67 H new ATOM 740 N CYS B 51 -9.104 -4.775 -0.420 1.00 0.43 N ATOM 741 CA CYS B 51 -10.059 -5.734 0.123 1.00 0.54 C ATOM 742 C CYS B 51 -11.468 -5.450 -0.395 1.00 0.72 C ATOM 743 O CYS B 51 -12.227 -6.374 -0.699 1.00 0.99 O ATOM 744 CB CYS B 51 -10.042 -5.712 1.654 1.00 0.44 C ATOM 745 SG CYS B 51 -8.895 -6.894 2.401 1.00 0.48 S ATOM 0 H CYS B 51 -8.664 -4.171 0.275 1.00 0.43 H new ATOM 0 HA CYS B 51 -9.762 -6.728 -0.211 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.780 -4.708 1.989 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -11.048 -5.918 2.020 1.00 0.44 H new ATOM 0 HG CYS B 51 -7.871 -7.060 1.617 1.00 0.48 H new ATOM 750 N ARG B 52 -11.818 -4.171 -0.502 1.00 0.70 N ATOM 751 CA ARG B 52 -13.118 -3.782 -1.043 1.00 0.95 C ATOM 752 C ARG B 52 -13.153 -3.991 -2.558 1.00 1.06 C ATOM 753 O ARG B 52 -14.217 -3.997 -3.178 1.00 1.24 O ATOM 754 CB ARG B 52 -13.429 -2.316 -0.710 1.00 1.08 C ATOM 755 CG ARG B 52 -13.049 -1.911 0.712 1.00 1.39 C ATOM 756 CD ARG B 52 -13.507 -0.496 1.044 1.00 1.65 C ATOM 757 NE ARG B 52 -13.293 0.437 -0.064 1.00 2.26 N ATOM 758 CZ ARG B 52 -12.661 1.609 0.040 1.00 2.98 C ATOM 759 NH1 ARG B 52 -12.056 1.959 1.169 1.00 3.10 N ATOM 760 NH2 ARG B 52 -12.619 2.424 -1.005 1.00 4.00 N ATOM 0 H ARG B 52 -11.224 -3.390 -0.223 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.878 -4.413 -0.582 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -12.900 -1.674 -1.414 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -14.495 -2.139 -0.855 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -13.493 -2.611 1.419 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -11.968 -1.980 0.832 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -14.566 -0.512 1.302 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -12.970 -0.140 1.923 1.00 1.65 H new ATOM 0 HE ARG B 52 -13.652 0.173 -0.981 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -12.070 1.330 1.971 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -11.577 2.857 1.234 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -13.067 2.154 -1.881 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -12.138 3.321 -0.933 1.00 4.00 H new ATOM 774 N MET B 53 -11.958 -4.192 -3.123 1.00 1.05 N ATOM 775 CA MET B 53 -11.761 -4.390 -4.565 1.00 1.25 C ATOM 776 C MET B 53 -12.455 -3.312 -5.388 1.00 1.89 C ATOM 777 O MET B 53 -12.881 -3.556 -6.516 1.00 2.26 O ATOM 778 CB MET B 53 -12.260 -5.775 -4.994 1.00 1.60 C ATOM 779 CG MET B 53 -11.451 -6.927 -4.416 1.00 2.25 C ATOM 780 SD MET B 53 -12.039 -8.542 -4.964 1.00 3.15 S ATOM 781 CE MET B 53 -13.680 -8.567 -4.245 1.00 3.89 C ATOM 0 H MET B 53 -11.090 -4.222 -2.587 1.00 1.05 H new ATOM 0 HA MET B 53 -10.690 -4.319 -4.754 1.00 1.25 H new ATOM 0 HB2 MET B 53 -13.301 -5.886 -4.690 1.00 1.60 H new ATOM 0 HB3 MET B 53 -12.238 -5.838 -6.082 1.00 1.60 H new ATOM 0 HG2 MET B 53 -10.406 -6.810 -4.702 1.00 2.25 H new ATOM 0 HG3 MET B 53 -11.490 -6.882 -3.328 1.00 2.25 H new ATOM 0 HE1 MET B 53 -14.040 -9.595 -4.197 1.00 3.89 H new ATOM 0 HE2 MET B 53 -13.643 -8.148 -3.240 1.00 3.89 H new ATOM 0 HE3 MET B 53 -14.356 -7.974 -4.861 1.00 3.89 H new