USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=11 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= -1.36 USER MOD Set 1.2: B 14 CYS SG : rot 128:sc= 0.266 USER MOD Set 1.3: B 31 HIS : no HE2:sc= 0.233 K(o=-5.2,f=-5.7!) USER MOD Set 1.4: B 35 HIS : no HE2:sc= -4.31! C(o=-5.2!,f=-5.7!) USER MOD Set 2.1: B 23 CYS SG : rot 58:sc= 1.24 USER MOD Set 2.2: B 26 CYS SG : rot 119:sc= 0.305 USER MOD Set 2.3: B 48 CYS SG : rot -146:sc= 1.11 USER MOD Set 2.4: B 51 CYS SG : rot 131:sc= 0.711 USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 27 SER OG : rot 78:sc= -0.927! USER MOD Single : B 44 THR OG1 : rot 38:sc= 0.576 USER MOD Single : B 47 ASN : amide:sc= -0.367 K(o=-0.37,f=-4.5!) USER MOD Single : B 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU B 8 10.527 -2.916 0.890 1.00 1.35 N ATOM 100 CA LEU B 8 10.115 -1.535 0.690 1.00 1.05 C ATOM 101 C LEU B 8 11.299 -0.724 0.188 1.00 0.94 C ATOM 102 O LEU B 8 11.335 0.501 0.299 1.00 1.20 O ATOM 103 CB LEU B 8 9.544 -0.917 1.974 1.00 1.07 C ATOM 104 CG LEU B 8 10.374 -1.130 3.242 1.00 1.19 C ATOM 105 CD1 LEU B 8 10.163 0.022 4.208 1.00 1.32 C ATOM 106 CD2 LEU B 8 9.992 -2.439 3.916 1.00 1.43 C ATOM 0 HA LEU B 8 9.318 -1.520 -0.053 1.00 1.05 H new ATOM 0 HB2 LEU B 8 9.424 0.155 1.817 1.00 1.07 H new ATOM 0 HB3 LEU B 8 8.548 -1.328 2.141 1.00 1.07 H new ATOM 0 HG LEU B 8 11.426 -1.172 2.959 1.00 1.19 H new ATOM 0 HD11 LEU B 8 10.759 -0.142 5.106 1.00 1.32 H new ATOM 0 HD12 LEU B 8 10.469 0.955 3.734 1.00 1.32 H new ATOM 0 HD13 LEU B 8 9.109 0.082 4.478 1.00 1.32 H new ATOM 0 HD21 LEU B 8 10.592 -2.574 4.816 1.00 1.43 H new ATOM 0 HD22 LEU B 8 8.936 -2.415 4.185 1.00 1.43 H new ATOM 0 HD23 LEU B 8 10.174 -3.267 3.231 1.00 1.43 H new ATOM 118 N ASP B 9 12.258 -1.437 -0.384 1.00 0.94 N ATOM 119 CA ASP B 9 13.505 -0.841 -0.846 1.00 1.23 C ATOM 120 C ASP B 9 13.335 -0.209 -2.216 1.00 1.14 C ATOM 121 O ASP B 9 13.886 0.853 -2.494 1.00 1.47 O ATOM 122 CB ASP B 9 14.610 -1.896 -0.899 1.00 1.62 C ATOM 123 CG ASP B 9 14.949 -2.436 0.470 1.00 2.10 C ATOM 124 OD1 ASP B 9 14.281 -3.388 0.918 1.00 2.61 O ATOM 125 OD2 ASP B 9 15.877 -1.901 1.110 1.00 2.46 O ATOM 0 H ASP B 9 12.195 -2.443 -0.541 1.00 0.94 H new ATOM 0 HA ASP B 9 13.785 -0.061 -0.138 1.00 1.23 H new ATOM 0 HB2 ASP B 9 14.296 -2.717 -1.544 1.00 1.62 H new ATOM 0 HB3 ASP B 9 15.503 -1.462 -1.348 1.00 1.62 H new ATOM 130 N GLU B 10 12.547 -0.857 -3.058 1.00 0.84 N ATOM 131 CA GLU B 10 12.309 -0.379 -4.413 1.00 0.80 C ATOM 132 C GLU B 10 11.126 0.578 -4.434 1.00 0.65 C ATOM 133 O GLU B 10 10.686 1.033 -5.487 1.00 0.75 O ATOM 134 CB GLU B 10 12.057 -1.564 -5.343 1.00 0.91 C ATOM 135 CG GLU B 10 10.904 -2.448 -4.903 1.00 1.39 C ATOM 136 CD GLU B 10 10.851 -3.755 -5.658 1.00 2.01 C ATOM 137 OE1 GLU B 10 10.354 -3.764 -6.804 1.00 2.28 O ATOM 138 OE2 GLU B 10 11.285 -4.785 -5.104 1.00 2.67 O ATOM 0 H GLU B 10 12.058 -1.721 -2.826 1.00 0.84 H new ATOM 0 HA GLU B 10 13.191 0.159 -4.761 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.855 -1.191 -6.347 1.00 0.91 H new ATOM 0 HB3 GLU B 10 12.963 -2.167 -5.404 1.00 0.91 H new ATOM 0 HG2 GLU B 10 10.995 -2.653 -3.836 1.00 1.39 H new ATOM 0 HG3 GLU B 10 9.966 -1.912 -5.046 1.00 1.39 H new ATOM 145 N CYS B 11 10.630 0.882 -3.250 1.00 0.50 N ATOM 146 CA CYS B 11 9.478 1.735 -3.096 1.00 0.37 C ATOM 147 C CYS B 11 9.919 3.117 -2.630 1.00 0.30 C ATOM 148 O CYS B 11 10.075 3.360 -1.430 1.00 0.30 O ATOM 149 CB CYS B 11 8.533 1.094 -2.088 1.00 0.34 C ATOM 150 SG CYS B 11 6.919 1.883 -1.900 1.00 0.26 S ATOM 0 H CYS B 11 11.018 0.542 -2.370 1.00 0.50 H new ATOM 0 HA CYS B 11 8.960 1.852 -4.048 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.376 0.055 -2.378 1.00 0.34 H new ATOM 0 HB3 CYS B 11 9.025 1.083 -1.115 1.00 0.34 H new ATOM 0 HG CYS B 11 6.631 1.985 -0.637 1.00 0.26 H new ATOM 155 N GLU B 12 10.124 4.015 -3.581 1.00 0.31 N ATOM 156 CA GLU B 12 10.575 5.365 -3.278 1.00 0.32 C ATOM 157 C GLU B 12 9.521 6.128 -2.496 1.00 0.24 C ATOM 158 O GLU B 12 9.841 7.039 -1.734 1.00 0.27 O ATOM 159 CB GLU B 12 10.925 6.127 -4.553 1.00 0.45 C ATOM 160 CG GLU B 12 12.156 5.592 -5.269 1.00 1.12 C ATOM 161 CD GLU B 12 13.400 5.627 -4.401 1.00 1.78 C ATOM 162 OE1 GLU B 12 14.037 6.697 -4.306 1.00 2.04 O ATOM 163 OE2 GLU B 12 13.748 4.585 -3.812 1.00 2.54 O ATOM 0 H GLU B 12 9.984 3.832 -4.575 1.00 0.31 H new ATOM 0 HA GLU B 12 11.473 5.279 -2.666 1.00 0.32 H new ATOM 0 HB2 GLU B 12 10.075 6.088 -5.234 1.00 0.45 H new ATOM 0 HB3 GLU B 12 11.087 7.176 -4.305 1.00 0.45 H new ATOM 0 HG2 GLU B 12 11.969 4.566 -5.587 1.00 1.12 H new ATOM 0 HG3 GLU B 12 12.331 6.179 -6.171 1.00 1.12 H new ATOM 170 N VAL B 13 8.264 5.753 -2.671 1.00 0.23 N ATOM 171 CA VAL B 13 7.192 6.401 -1.944 1.00 0.22 C ATOM 172 C VAL B 13 7.231 6.008 -0.463 1.00 0.19 C ATOM 173 O VAL B 13 6.946 6.829 0.404 1.00 0.22 O ATOM 174 CB VAL B 13 5.807 6.119 -2.579 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.537 4.636 -2.698 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.700 6.793 -1.790 1.00 0.81 C ATOM 0 H VAL B 13 7.966 5.011 -3.304 1.00 0.23 H new ATOM 0 HA VAL B 13 7.348 7.478 -2.010 1.00 0.22 H new ATOM 0 HB VAL B 13 5.824 6.538 -3.585 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.556 4.480 -3.148 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.301 4.176 -3.325 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.558 4.182 -1.707 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.738 6.579 -2.257 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.699 6.414 -0.768 1.00 0.81 H new ATOM 0 HG23 VAL B 13 4.866 7.870 -1.778 1.00 0.81 H new ATOM 186 N CYS B 14 7.629 4.767 -0.168 1.00 0.20 N ATOM 187 CA CYS B 14 7.877 4.364 1.221 1.00 0.22 C ATOM 188 C CYS B 14 9.006 5.203 1.805 1.00 0.22 C ATOM 189 O CYS B 14 8.999 5.552 2.984 1.00 0.28 O ATOM 190 CB CYS B 14 8.248 2.881 1.319 1.00 0.29 C ATOM 191 SG CYS B 14 6.890 1.786 1.806 1.00 0.37 S ATOM 0 H CYS B 14 7.785 4.034 -0.860 1.00 0.20 H new ATOM 0 HA CYS B 14 6.958 4.525 1.784 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.631 2.553 0.353 1.00 0.29 H new ATOM 0 HB3 CYS B 14 9.060 2.771 2.038 1.00 0.29 H new ATOM 0 HG CYS B 14 6.788 0.814 0.949 1.00 0.37 H new ATOM 196 N ARG B 15 9.961 5.534 0.949 1.00 0.22 N ATOM 197 CA ARG B 15 11.109 6.341 1.337 1.00 0.28 C ATOM 198 C ARG B 15 10.671 7.763 1.679 1.00 0.26 C ATOM 199 O ARG B 15 11.185 8.373 2.613 1.00 0.32 O ATOM 200 CB ARG B 15 12.123 6.350 0.193 1.00 0.38 C ATOM 201 CG ARG B 15 13.353 7.203 0.441 1.00 1.13 C ATOM 202 CD ARG B 15 14.246 7.234 -0.787 1.00 1.15 C ATOM 203 NE ARG B 15 15.461 8.012 -0.571 1.00 1.70 N ATOM 204 CZ ARG B 15 16.411 8.176 -1.491 1.00 1.95 C ATOM 205 NH1 ARG B 15 16.254 7.682 -2.719 1.00 1.61 N ATOM 206 NH2 ARG B 15 17.510 8.854 -1.191 1.00 2.84 N ATOM 0 H ARG B 15 9.963 5.252 -0.031 1.00 0.22 H new ATOM 0 HA ARG B 15 11.572 5.911 2.225 1.00 0.28 H new ATOM 0 HB2 ARG B 15 12.441 5.326 -0.000 1.00 0.38 H new ATOM 0 HB3 ARG B 15 11.628 6.705 -0.710 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.051 8.217 0.702 1.00 1.13 H new ATOM 0 HG3 ARG B 15 13.910 6.808 1.291 1.00 1.13 H new ATOM 0 HD2 ARG B 15 14.515 6.214 -1.063 1.00 1.15 H new ATOM 0 HD3 ARG B 15 13.692 7.656 -1.625 1.00 1.15 H new ATOM 0 HE ARG B 15 15.591 8.457 0.338 1.00 1.70 H new ATOM 0 HH11 ARG B 15 15.402 7.175 -2.960 1.00 1.61 H new ATOM 0 HH12 ARG B 15 16.985 7.811 -3.418 1.00 1.61 H new ATOM 0 HH21 ARG B 15 17.627 9.249 -0.258 1.00 2.84 H new ATOM 0 HH22 ARG B 15 18.239 8.981 -1.893 1.00 2.84 H new ATOM 220 N ASP B 16 9.703 8.274 0.925 1.00 0.24 N ATOM 221 CA ASP B 16 9.136 9.597 1.190 1.00 0.31 C ATOM 222 C ASP B 16 8.180 9.580 2.377 1.00 0.35 C ATOM 223 O ASP B 16 7.684 10.624 2.798 1.00 0.50 O ATOM 224 CB ASP B 16 8.409 10.144 -0.043 1.00 0.36 C ATOM 225 CG ASP B 16 9.342 10.844 -1.009 1.00 1.14 C ATOM 226 OD1 ASP B 16 10.022 11.805 -0.591 1.00 1.16 O ATOM 227 OD2 ASP B 16 9.406 10.441 -2.189 1.00 2.12 O ATOM 0 H ASP B 16 9.293 7.794 0.124 1.00 0.24 H new ATOM 0 HA ASP B 16 9.973 10.251 1.433 1.00 0.31 H new ATOM 0 HB2 ASP B 16 7.908 9.324 -0.558 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.634 10.841 0.277 1.00 0.36 H new ATOM 232 N GLY B 17 7.933 8.398 2.922 1.00 0.30 N ATOM 233 CA GLY B 17 7.037 8.281 4.056 1.00 0.37 C ATOM 234 C GLY B 17 5.587 8.138 3.639 1.00 0.43 C ATOM 235 O GLY B 17 4.681 8.576 4.353 1.00 0.70 O ATOM 0 H GLY B 17 8.336 7.518 2.600 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.326 7.418 4.655 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.144 9.160 4.691 1.00 0.37 H new ATOM 239 N GLY B 18 5.368 7.541 2.477 1.00 0.29 N ATOM 240 CA GLY B 18 4.021 7.285 2.010 1.00 0.44 C ATOM 241 C GLY B 18 3.275 6.314 2.903 1.00 0.35 C ATOM 242 O GLY B 18 3.873 5.406 3.488 1.00 0.47 O ATOM 0 H GLY B 18 6.105 7.227 1.845 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.471 8.225 1.961 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.060 6.886 0.997 1.00 0.44 H new ATOM 246 N GLU B 19 1.970 6.506 3.003 1.00 0.34 N ATOM 247 CA GLU B 19 1.125 5.664 3.839 1.00 0.38 C ATOM 248 C GLU B 19 0.515 4.532 3.023 1.00 0.31 C ATOM 249 O GLU B 19 0.309 4.662 1.814 1.00 0.36 O ATOM 250 CB GLU B 19 0.017 6.503 4.484 1.00 0.56 C ATOM 251 CG GLU B 19 0.496 7.378 5.635 1.00 0.77 C ATOM 252 CD GLU B 19 1.006 6.570 6.811 1.00 1.52 C ATOM 253 OE1 GLU B 19 0.193 5.875 7.459 1.00 1.89 O ATOM 254 OE2 GLU B 19 2.223 6.622 7.098 1.00 2.31 O ATOM 0 H GLU B 19 1.467 7.245 2.511 1.00 0.34 H new ATOM 0 HA GLU B 19 1.744 5.229 4.623 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.435 7.138 3.722 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.765 5.836 4.848 1.00 0.56 H new ATOM 0 HG2 GLU B 19 1.289 8.036 5.280 1.00 0.77 H new ATOM 0 HG3 GLU B 19 -0.323 8.016 5.966 1.00 0.77 H new ATOM 261 N LEU B 20 0.232 3.426 3.694 1.00 0.34 N ATOM 262 CA LEU B 20 -0.350 2.258 3.050 1.00 0.30 C ATOM 263 C LEU B 20 -1.857 2.221 3.260 1.00 0.29 C ATOM 264 O LEU B 20 -2.343 2.466 4.364 1.00 0.36 O ATOM 265 CB LEU B 20 0.274 0.977 3.604 1.00 0.34 C ATOM 266 CG LEU B 20 1.635 0.600 3.016 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.310 -0.450 3.881 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.473 0.079 1.595 1.00 0.54 C ATOM 0 H LEU B 20 0.398 3.313 4.694 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.144 2.326 1.982 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.381 1.083 4.684 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.418 0.153 3.432 1.00 0.34 H new ATOM 0 HG LEU B 20 2.260 1.492 2.993 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.277 -0.709 3.451 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.454 -0.055 4.887 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.684 -1.341 3.927 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.450 -0.185 1.191 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.833 -0.803 1.602 1.00 0.54 H new ATOM 0 HD23 LEU B 20 1.020 0.851 0.974 1.00 0.54 H new ATOM 280 N PHE B 21 -2.591 1.912 2.202 1.00 0.28 N ATOM 281 CA PHE B 21 -4.044 1.839 2.274 1.00 0.32 C ATOM 282 C PHE B 21 -4.519 0.417 2.008 1.00 0.27 C ATOM 283 O PHE B 21 -5.492 0.188 1.289 1.00 0.31 O ATOM 284 CB PHE B 21 -4.662 2.822 1.278 1.00 0.42 C ATOM 285 CG PHE B 21 -4.333 4.249 1.609 1.00 0.57 C ATOM 286 CD1 PHE B 21 -5.085 4.962 2.533 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.285 4.889 0.968 1.00 0.71 C ATOM 288 CE1 PHE B 21 -4.795 6.284 2.807 1.00 0.86 C ATOM 289 CE2 PHE B 21 -2.990 6.205 1.243 1.00 0.88 C ATOM 290 CZ PHE B 21 -3.700 6.867 2.285 1.00 0.95 C ATOM 0 H PHE B 21 -2.204 1.707 1.281 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.367 2.116 3.278 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.304 2.592 0.274 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.744 2.694 1.268 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -5.905 4.478 3.043 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -2.693 4.349 0.244 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -5.453 6.855 3.446 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -2.232 6.727 0.678 1.00 0.88 H new ATOM 0 HZ PHE B 21 -3.364 7.825 2.652 1.00 0.95 H new ATOM 300 N CYS B 22 -3.802 -0.536 2.579 1.00 0.22 N ATOM 301 CA CYS B 22 -4.114 -1.943 2.407 1.00 0.20 C ATOM 302 C CYS B 22 -3.893 -2.719 3.707 1.00 0.22 C ATOM 303 O CYS B 22 -3.249 -2.220 4.632 1.00 0.28 O ATOM 304 CB CYS B 22 -3.241 -2.517 1.289 1.00 0.25 C ATOM 305 SG CYS B 22 -3.768 -2.056 -0.392 1.00 0.61 S ATOM 0 H CYS B 22 -2.991 -0.357 3.172 1.00 0.22 H new ATOM 0 HA CYS B 22 -5.166 -2.042 2.138 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.214 -2.183 1.439 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -3.237 -3.604 1.370 1.00 0.25 H new ATOM 310 N CYS B 23 -4.447 -3.934 3.775 1.00 0.22 N ATOM 311 CA CYS B 23 -4.194 -4.834 4.901 1.00 0.28 C ATOM 312 C CYS B 23 -2.732 -5.254 4.885 1.00 0.25 C ATOM 313 O CYS B 23 -2.098 -5.160 3.842 1.00 0.27 O ATOM 314 CB CYS B 23 -5.065 -6.094 4.806 1.00 0.44 C ATOM 315 SG CYS B 23 -6.800 -5.786 4.430 1.00 0.96 S ATOM 0 H CYS B 23 -5.072 -4.315 3.064 1.00 0.22 H new ATOM 0 HA CYS B 23 -4.436 -4.306 5.823 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -4.652 -6.747 4.038 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -5.003 -6.634 5.751 1.00 0.44 H new ATOM 0 HG CYS B 23 -6.892 -5.136 3.308 1.00 0.96 H new ATOM 320 N ASP B 24 -2.200 -5.721 6.006 1.00 0.29 N ATOM 321 CA ASP B 24 -0.803 -6.163 6.057 1.00 0.36 C ATOM 322 C ASP B 24 -0.513 -7.167 4.941 1.00 0.38 C ATOM 323 O ASP B 24 0.476 -7.038 4.215 1.00 0.40 O ATOM 324 CB ASP B 24 -0.478 -6.777 7.424 1.00 0.45 C ATOM 325 CG ASP B 24 -0.620 -5.778 8.558 1.00 0.92 C ATOM 326 OD1 ASP B 24 0.350 -5.037 8.829 1.00 1.15 O ATOM 327 OD2 ASP B 24 -1.699 -5.731 9.185 1.00 1.44 O ATOM 0 H ASP B 24 -2.705 -5.805 6.888 1.00 0.29 H new ATOM 0 HA ASP B 24 -0.166 -5.290 5.911 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -1.140 -7.624 7.605 1.00 0.45 H new ATOM 0 HB3 ASP B 24 0.540 -7.165 7.411 1.00 0.45 H new ATOM 332 N THR B 25 -1.393 -8.149 4.797 1.00 0.42 N ATOM 333 CA THR B 25 -1.282 -9.133 3.729 1.00 0.46 C ATOM 334 C THR B 25 -1.390 -8.472 2.350 1.00 0.35 C ATOM 335 O THR B 25 -0.560 -8.709 1.474 1.00 0.37 O ATOM 336 CB THR B 25 -2.370 -10.214 3.863 1.00 0.59 C ATOM 337 OG1 THR B 25 -2.326 -10.786 5.177 1.00 0.72 O ATOM 338 CG2 THR B 25 -2.188 -11.312 2.822 1.00 0.64 C ATOM 0 H THR B 25 -2.196 -8.285 5.411 1.00 0.42 H new ATOM 0 HA THR B 25 -0.301 -9.598 3.820 1.00 0.46 H new ATOM 0 HB THR B 25 -3.339 -9.742 3.698 1.00 0.59 H new ATOM 0 HG1 THR B 25 -3.021 -11.472 5.259 1.00 0.72 H new ATOM 0 HG21 THR B 25 -2.971 -12.061 2.942 1.00 0.64 H new ATOM 0 HG22 THR B 25 -2.249 -10.880 1.823 1.00 0.64 H new ATOM 0 HG23 THR B 25 -1.214 -11.782 2.955 1.00 0.64 H new ATOM 346 N CYS B 26 -2.399 -7.622 2.177 1.00 0.30 N ATOM 347 CA CYS B 26 -2.642 -6.974 0.889 1.00 0.28 C ATOM 348 C CYS B 26 -1.476 -6.055 0.507 1.00 0.22 C ATOM 349 O CYS B 26 -1.058 -6.017 -0.648 1.00 0.25 O ATOM 350 CB CYS B 26 -3.956 -6.179 0.924 1.00 0.41 C ATOM 351 SG CYS B 26 -5.437 -7.187 1.173 1.00 0.59 S ATOM 0 H CYS B 26 -3.061 -7.366 2.910 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.725 -7.754 0.132 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.897 -5.439 1.722 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -4.059 -5.630 -0.012 1.00 0.41 H new ATOM 0 HG CYS B 26 -6.029 -6.825 2.272 1.00 0.59 H new ATOM 356 N SER B 27 -0.950 -5.336 1.492 1.00 0.19 N ATOM 357 CA SER B 27 0.151 -4.402 1.275 1.00 0.20 C ATOM 358 C SER B 27 1.443 -5.123 0.900 1.00 0.24 C ATOM 359 O SER B 27 2.334 -4.530 0.304 1.00 0.33 O ATOM 360 CB SER B 27 0.389 -3.561 2.527 1.00 0.24 C ATOM 361 OG SER B 27 -0.767 -2.826 2.885 1.00 1.21 O ATOM 0 H SER B 27 -1.272 -5.383 2.459 1.00 0.19 H new ATOM 0 HA SER B 27 -0.134 -3.757 0.444 1.00 0.20 H new ATOM 0 HB2 SER B 27 0.679 -4.210 3.353 1.00 0.24 H new ATOM 0 HB3 SER B 27 1.218 -2.875 2.354 1.00 0.24 H new ATOM 0 HG SER B 27 -1.410 -3.421 3.325 1.00 1.21 H new ATOM 367 N ARG B 28 1.556 -6.388 1.270 1.00 0.23 N ATOM 368 CA ARG B 28 2.742 -7.158 0.941 1.00 0.29 C ATOM 369 C ARG B 28 2.643 -7.710 -0.480 1.00 0.25 C ATOM 370 O ARG B 28 3.652 -7.961 -1.134 1.00 0.32 O ATOM 371 CB ARG B 28 2.926 -8.291 1.952 1.00 0.41 C ATOM 372 CG ARG B 28 4.233 -9.055 1.794 1.00 1.16 C ATOM 373 CD ARG B 28 4.336 -10.183 2.806 1.00 1.29 C ATOM 374 NE ARG B 28 3.279 -11.174 2.621 1.00 1.92 N ATOM 375 CZ ARG B 28 2.405 -11.527 3.563 1.00 2.37 C ATOM 376 NH1 ARG B 28 2.437 -10.953 4.762 1.00 2.25 N ATOM 377 NH2 ARG B 28 1.488 -12.450 3.302 1.00 3.35 N ATOM 0 H ARG B 28 0.846 -6.900 1.794 1.00 0.23 H new ATOM 0 HA ARG B 28 3.613 -6.504 0.990 1.00 0.29 H new ATOM 0 HB2 ARG B 28 2.879 -7.877 2.959 1.00 0.41 H new ATOM 0 HB3 ARG B 28 2.095 -8.989 1.855 1.00 0.41 H new ATOM 0 HG2 ARG B 28 4.300 -9.461 0.785 1.00 1.16 H new ATOM 0 HG3 ARG B 28 5.074 -8.373 1.919 1.00 1.16 H new ATOM 0 HD2 ARG B 28 5.308 -10.667 2.714 1.00 1.29 H new ATOM 0 HD3 ARG B 28 4.278 -9.773 3.814 1.00 1.29 H new ATOM 0 HE ARG B 28 3.205 -11.626 1.710 1.00 1.92 H new ATOM 0 HH11 ARG B 28 3.134 -10.237 4.966 1.00 2.25 H new ATOM 0 HH12 ARG B 28 1.764 -11.229 5.478 1.00 2.25 H new ATOM 0 HH21 ARG B 28 1.453 -12.888 2.382 1.00 3.35 H new ATOM 0 HH22 ARG B 28 0.818 -12.721 4.022 1.00 3.35 H new ATOM 391 N VAL B 29 1.418 -7.872 -0.959 1.00 0.21 N ATOM 392 CA VAL B 29 1.188 -8.422 -2.289 1.00 0.22 C ATOM 393 C VAL B 29 1.060 -7.308 -3.327 1.00 0.20 C ATOM 394 O VAL B 29 1.702 -7.342 -4.378 1.00 0.24 O ATOM 395 CB VAL B 29 -0.076 -9.308 -2.326 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.284 -9.900 -3.711 1.00 0.30 C ATOM 397 CG2 VAL B 29 0.015 -10.416 -1.290 1.00 0.30 C ATOM 0 H VAL B 29 0.569 -7.631 -0.448 1.00 0.21 H new ATOM 0 HA VAL B 29 2.052 -9.040 -2.532 1.00 0.22 H new ATOM 0 HB VAL B 29 -0.934 -8.678 -2.089 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.181 -10.520 -3.711 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.399 -9.095 -4.437 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.579 -10.510 -3.979 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -0.885 -11.029 -1.333 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.887 -11.037 -1.497 1.00 0.30 H new ATOM 0 HG23 VAL B 29 0.109 -9.978 -0.296 1.00 0.30 H new ATOM 407 N PHE B 30 0.251 -6.308 -3.019 1.00 0.18 N ATOM 408 CA PHE B 30 -0.019 -5.227 -3.958 1.00 0.21 C ATOM 409 C PHE B 30 0.630 -3.941 -3.474 1.00 0.18 C ATOM 410 O PHE B 30 0.078 -2.857 -3.640 1.00 0.21 O ATOM 411 CB PHE B 30 -1.528 -5.014 -4.116 1.00 0.25 C ATOM 412 CG PHE B 30 -2.302 -6.267 -4.426 1.00 0.33 C ATOM 413 CD1 PHE B 30 -2.196 -6.864 -5.673 1.00 0.42 C ATOM 414 CD2 PHE B 30 -3.128 -6.850 -3.477 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.896 -8.016 -5.968 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.831 -8.004 -3.768 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.744 -8.577 -4.983 1.00 0.53 C ATOM 0 H PHE B 30 -0.232 -6.220 -2.125 1.00 0.18 H new ATOM 0 HA PHE B 30 0.400 -5.501 -4.926 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.919 -4.577 -3.197 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.699 -4.289 -4.912 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -1.557 -6.422 -6.423 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.223 -6.398 -2.501 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -2.798 -8.483 -6.937 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.458 -8.452 -3.011 1.00 0.46 H new ATOM 0 HZ PHE B 30 -4.320 -9.463 -5.206 1.00 0.53 H new ATOM 427 N HIS B 31 1.819 -4.084 -2.896 1.00 0.18 N ATOM 428 CA HIS B 31 2.545 -2.975 -2.274 1.00 0.19 C ATOM 429 C HIS B 31 2.576 -1.744 -3.174 1.00 0.22 C ATOM 430 O HIS B 31 2.231 -0.652 -2.747 1.00 0.25 O ATOM 431 CB HIS B 31 3.972 -3.432 -1.950 1.00 0.23 C ATOM 432 CG HIS B 31 4.754 -2.499 -1.067 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.512 -2.333 0.277 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.823 -1.715 -1.354 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.425 -1.468 0.758 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.249 -1.062 -0.193 1.00 0.32 N ATOM 0 H HIS B 31 2.311 -4.976 -2.844 1.00 0.18 H new ATOM 0 HA HIS B 31 2.026 -2.692 -1.358 1.00 0.19 H new ATOM 0 HB2 HIS B 31 3.924 -4.409 -1.468 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.516 -3.564 -2.885 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.772 -2.785 0.814 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.276 -1.611 -2.329 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.477 -1.147 1.788 1.00 0.31 H new ATOM 444 N GLU B 32 2.928 -1.949 -4.432 1.00 0.27 N ATOM 445 CA GLU B 32 3.125 -0.848 -5.367 1.00 0.34 C ATOM 446 C GLU B 32 1.832 -0.056 -5.562 1.00 0.35 C ATOM 447 O GLU B 32 1.823 1.173 -5.503 1.00 0.41 O ATOM 448 CB GLU B 32 3.599 -1.391 -6.717 1.00 0.42 C ATOM 449 CG GLU B 32 4.903 -2.171 -6.647 1.00 0.77 C ATOM 450 CD GLU B 32 6.105 -1.288 -6.403 1.00 1.41 C ATOM 451 OE1 GLU B 32 6.336 -0.908 -5.236 1.00 2.31 O ATOM 452 OE2 GLU B 32 6.814 -0.962 -7.372 1.00 1.50 O ATOM 0 H GLU B 32 3.085 -2.873 -4.834 1.00 0.27 H new ATOM 0 HA GLU B 32 3.881 -0.181 -4.952 1.00 0.34 H new ATOM 0 HB2 GLU B 32 2.824 -2.036 -7.130 1.00 0.42 H new ATOM 0 HB3 GLU B 32 3.723 -0.558 -7.409 1.00 0.42 H new ATOM 0 HG2 GLU B 32 4.835 -2.912 -5.850 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.044 -2.718 -7.579 1.00 0.77 H new ATOM 459 N ASP B 33 0.739 -0.776 -5.771 1.00 0.32 N ATOM 460 CA ASP B 33 -0.546 -0.149 -6.053 1.00 0.36 C ATOM 461 C ASP B 33 -1.185 0.369 -4.769 1.00 0.33 C ATOM 462 O ASP B 33 -1.962 1.320 -4.786 1.00 0.39 O ATOM 463 CB ASP B 33 -1.483 -1.143 -6.738 1.00 0.38 C ATOM 464 CG ASP B 33 -2.694 -0.473 -7.366 1.00 1.02 C ATOM 465 OD1 ASP B 33 -3.684 -0.236 -6.639 1.00 1.80 O ATOM 466 OD2 ASP B 33 -2.668 -0.174 -8.575 1.00 1.51 O ATOM 0 H ASP B 33 0.716 -1.796 -5.751 1.00 0.32 H new ATOM 0 HA ASP B 33 -0.375 0.695 -6.722 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -0.932 -1.683 -7.508 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -1.819 -1.881 -6.009 1.00 0.38 H new ATOM 471 N CYS B 34 -0.823 -0.247 -3.650 1.00 0.27 N ATOM 472 CA CYS B 34 -1.376 0.125 -2.353 1.00 0.30 C ATOM 473 C CYS B 34 -0.830 1.469 -1.873 1.00 0.44 C ATOM 474 O CYS B 34 -1.245 1.982 -0.831 1.00 0.65 O ATOM 475 CB CYS B 34 -1.091 -0.970 -1.322 1.00 0.33 C ATOM 476 SG CYS B 34 -2.130 -2.458 -1.519 1.00 1.14 S ATOM 0 H CYS B 34 -0.146 -1.009 -3.615 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.455 0.231 -2.468 1.00 0.30 H new ATOM 0 HB2 CYS B 34 -0.042 -1.259 -1.393 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -1.242 -0.563 -0.322 1.00 0.33 H new ATOM 481 N HIS B 35 0.105 2.034 -2.631 1.00 0.39 N ATOM 482 CA HIS B 35 0.644 3.351 -2.325 1.00 0.50 C ATOM 483 C HIS B 35 0.054 4.422 -3.235 1.00 0.65 C ATOM 484 O HIS B 35 -0.163 5.554 -2.809 1.00 0.78 O ATOM 485 CB HIS B 35 2.164 3.367 -2.478 1.00 0.43 C ATOM 486 CG HIS B 35 2.892 2.693 -1.364 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.226 3.307 -0.179 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.341 1.426 -1.270 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.866 2.408 0.578 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.960 1.243 -0.044 1.00 0.32 N ATOM 0 H HIS B 35 0.504 1.598 -3.462 1.00 0.39 H new ATOM 0 HA HIS B 35 0.374 3.569 -1.292 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.430 2.883 -3.418 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.501 4.401 -2.546 1.00 0.43 H new ATOM 0 HD1 HIS B 35 3.022 4.273 0.077 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.235 0.669 -2.033 1.00 0.33 H new ATOM 0 HE1 HIS B 35 4.255 2.607 1.566 1.00 0.35 H new ATOM 498 N ILE B 36 -0.203 4.056 -4.484 1.00 0.84 N ATOM 499 CA ILE B 36 -0.537 5.027 -5.516 1.00 1.05 C ATOM 500 C ILE B 36 -1.841 4.664 -6.225 1.00 1.43 C ATOM 501 O ILE B 36 -2.046 3.511 -6.599 1.00 1.74 O ATOM 502 CB ILE B 36 0.600 5.103 -6.559 1.00 1.38 C ATOM 503 CG1 ILE B 36 1.931 5.428 -5.871 1.00 1.29 C ATOM 504 CG2 ILE B 36 0.286 6.136 -7.633 1.00 1.85 C ATOM 505 CD1 ILE B 36 3.131 5.365 -6.792 1.00 1.59 C ATOM 0 H ILE B 36 -0.186 3.089 -4.807 1.00 0.84 H new ATOM 0 HA ILE B 36 -0.664 5.994 -5.029 1.00 1.05 H new ATOM 0 HB ILE B 36 0.686 4.130 -7.043 1.00 1.38 H new ATOM 0 HG12 ILE B 36 1.870 6.426 -5.438 1.00 1.29 H new ATOM 0 HG13 ILE B 36 2.082 4.731 -5.046 1.00 1.29 H new ATOM 0 HG21 ILE B 36 1.102 6.170 -8.355 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -0.638 5.862 -8.142 1.00 1.85 H new ATOM 0 HG23 ILE B 36 0.169 7.117 -7.172 1.00 1.85 H new ATOM 0 HD11 ILE B 36 4.033 5.607 -6.231 1.00 1.59 H new ATOM 0 HD12 ILE B 36 3.220 4.361 -7.206 1.00 1.59 H new ATOM 0 HD13 ILE B 36 3.005 6.082 -7.603 1.00 1.59 H new ATOM 517 N PRO B 37 -2.750 5.637 -6.416 1.00 1.52 N ATOM 518 CA PRO B 37 -2.602 6.996 -5.884 1.00 1.26 C ATOM 519 C PRO B 37 -2.916 7.059 -4.387 1.00 1.31 C ATOM 520 O PRO B 37 -3.848 6.403 -3.918 1.00 1.67 O ATOM 521 CB PRO B 37 -3.628 7.803 -6.684 1.00 1.57 C ATOM 522 CG PRO B 37 -4.675 6.815 -7.078 1.00 1.96 C ATOM 523 CD PRO B 37 -3.981 5.484 -7.211 1.00 2.02 C ATOM 0 HA PRO B 37 -1.583 7.370 -5.981 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -4.051 8.608 -6.084 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -3.171 8.264 -7.560 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -5.465 6.767 -6.328 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -5.145 7.103 -8.018 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -4.601 4.672 -6.832 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -3.756 5.254 -8.253 1.00 2.02 H new ATOM 531 N PRO B 38 -2.140 7.833 -3.614 1.00 1.27 N ATOM 532 CA PRO B 38 -2.346 7.952 -2.169 1.00 1.71 C ATOM 533 C PRO B 38 -3.611 8.732 -1.822 1.00 1.99 C ATOM 534 O PRO B 38 -3.857 9.810 -2.365 1.00 1.85 O ATOM 535 CB PRO B 38 -1.109 8.717 -1.671 1.00 1.88 C ATOM 536 CG PRO B 38 -0.157 8.743 -2.824 1.00 1.65 C ATOM 537 CD PRO B 38 -1.000 8.638 -4.068 1.00 1.19 C ATOM 0 HA PRO B 38 -2.469 6.972 -1.709 1.00 1.71 H new ATOM 0 HB2 PRO B 38 -1.373 9.727 -1.359 1.00 1.88 H new ATOM 0 HB3 PRO B 38 -0.664 8.222 -0.807 1.00 1.88 H new ATOM 0 HG2 PRO B 38 0.427 9.663 -2.826 1.00 1.65 H new ATOM 0 HG3 PRO B 38 0.551 7.917 -2.763 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -1.313 9.617 -4.429 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -0.461 8.155 -4.883 1.00 1.19 H new ATOM 545 N VAL B 39 -4.410 8.181 -0.919 1.00 2.53 N ATOM 546 CA VAL B 39 -5.595 8.865 -0.427 1.00 2.92 C ATOM 547 C VAL B 39 -5.192 9.908 0.610 1.00 2.94 C ATOM 548 O VAL B 39 -5.061 9.607 1.796 1.00 3.39 O ATOM 549 CB VAL B 39 -6.609 7.881 0.197 1.00 3.68 C ATOM 550 CG1 VAL B 39 -7.867 8.611 0.638 1.00 4.52 C ATOM 551 CG2 VAL B 39 -6.955 6.765 -0.777 1.00 3.96 C ATOM 0 H VAL B 39 -4.257 7.258 -0.512 1.00 2.53 H new ATOM 0 HA VAL B 39 -6.077 9.348 -1.277 1.00 2.92 H new ATOM 0 HB VAL B 39 -6.144 7.434 1.076 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -8.567 7.899 1.074 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -7.608 9.366 1.380 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -8.329 9.092 -0.224 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -7.671 6.086 -0.313 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -7.393 7.192 -1.679 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -6.050 6.216 -1.037 1.00 3.96 H new ATOM 561 N GLU B 40 -4.973 11.131 0.155 1.00 2.65 N ATOM 562 CA GLU B 40 -4.498 12.193 1.030 1.00 2.74 C ATOM 563 C GLU B 40 -5.655 12.887 1.738 1.00 3.10 C ATOM 564 O GLU B 40 -5.444 13.644 2.684 1.00 3.45 O ATOM 565 CB GLU B 40 -3.665 13.209 0.247 1.00 2.44 C ATOM 566 CG GLU B 40 -2.387 12.628 -0.342 1.00 2.64 C ATOM 567 CD GLU B 40 -1.602 13.638 -1.152 1.00 2.87 C ATOM 568 OE1 GLU B 40 -0.934 14.505 -0.549 1.00 3.47 O ATOM 569 OE2 GLU B 40 -1.650 13.569 -2.400 1.00 2.98 O ATOM 0 H GLU B 40 -5.116 11.414 -0.814 1.00 2.65 H new ATOM 0 HA GLU B 40 -3.864 11.736 1.790 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -4.273 13.619 -0.560 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -3.407 14.039 0.905 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -1.760 12.250 0.465 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -2.638 11.777 -0.976 1.00 2.64 H new ATOM 576 N ALA B 41 -6.869 12.632 1.275 1.00 3.25 N ATOM 577 CA ALA B 41 -8.059 13.157 1.934 1.00 3.66 C ATOM 578 C ALA B 41 -8.179 12.571 3.335 1.00 3.50 C ATOM 579 O ALA B 41 -8.156 13.295 4.332 1.00 3.77 O ATOM 580 CB ALA B 41 -9.306 12.846 1.117 1.00 4.09 C ATOM 0 H ALA B 41 -7.058 12.066 0.448 1.00 3.25 H new ATOM 0 HA ALA B 41 -7.966 14.240 2.012 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -10.183 13.246 1.626 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -9.218 13.303 0.131 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -9.410 11.766 1.009 1.00 4.09 H new ATOM 586 N GLU B 42 -8.292 11.254 3.399 1.00 3.29 N ATOM 587 CA GLU B 42 -8.313 10.543 4.664 1.00 3.23 C ATOM 588 C GLU B 42 -7.248 9.453 4.646 1.00 2.80 C ATOM 589 O GLU B 42 -7.465 8.367 4.106 1.00 3.07 O ATOM 590 CB GLU B 42 -9.696 9.943 4.924 1.00 3.77 C ATOM 591 CG GLU B 42 -10.803 10.983 4.994 1.00 4.31 C ATOM 592 CD GLU B 42 -12.140 10.392 5.389 1.00 4.93 C ATOM 593 OE1 GLU B 42 -12.284 9.951 6.550 1.00 5.23 O ATOM 594 OE2 GLU B 42 -13.047 10.346 4.533 1.00 5.32 O ATOM 0 H GLU B 42 -8.371 10.652 2.579 1.00 3.29 H new ATOM 0 HA GLU B 42 -8.097 11.242 5.472 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -9.928 9.229 4.134 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -9.672 9.386 5.860 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -10.526 11.754 5.712 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -10.899 11.471 4.024 1.00 4.31 H new ATOM 601 N ARG B 43 -6.093 9.753 5.229 1.00 2.49 N ATOM 602 CA ARG B 43 -4.942 8.855 5.177 1.00 2.34 C ATOM 603 C ARG B 43 -5.074 7.735 6.206 1.00 2.04 C ATOM 604 O ARG B 43 -4.225 7.572 7.084 1.00 2.30 O ATOM 605 CB ARG B 43 -3.645 9.633 5.412 1.00 2.80 C ATOM 606 CG ARG B 43 -3.478 10.829 4.491 1.00 3.35 C ATOM 607 CD ARG B 43 -2.107 11.463 4.651 1.00 4.31 C ATOM 608 NE ARG B 43 -2.000 12.731 3.932 1.00 4.98 N ATOM 609 CZ ARG B 43 -0.848 13.279 3.548 1.00 5.90 C ATOM 610 NH1 ARG B 43 0.302 12.671 3.806 1.00 6.19 N ATOM 611 NH2 ARG B 43 -0.845 14.441 2.914 1.00 6.74 N ATOM 0 H ARG B 43 -5.927 10.616 5.746 1.00 2.49 H new ATOM 0 HA ARG B 43 -4.911 8.407 4.184 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -3.619 9.975 6.447 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -2.798 8.960 5.277 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -3.617 10.516 3.456 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -4.250 11.568 4.707 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -1.906 11.629 5.709 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -1.345 10.774 4.286 1.00 4.31 H new ATOM 0 HE ARG B 43 -2.863 13.228 3.710 1.00 4.98 H new ATOM 0 HH11 ARG B 43 0.308 11.779 4.301 1.00 6.19 H new ATOM 0 HH12 ARG B 43 1.181 13.095 3.510 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -1.725 14.918 2.719 1.00 6.74 H new ATOM 0 HH22 ARG B 43 0.038 14.860 2.621 1.00 6.74 H new ATOM 625 N THR B 44 -6.136 6.961 6.072 1.00 1.74 N ATOM 626 CA THR B 44 -6.445 5.903 7.016 1.00 1.49 C ATOM 627 C THR B 44 -5.852 4.566 6.566 1.00 1.26 C ATOM 628 O THR B 44 -6.250 4.026 5.533 1.00 1.13 O ATOM 629 CB THR B 44 -7.969 5.756 7.173 1.00 1.47 C ATOM 630 OG1 THR B 44 -8.570 5.531 5.890 1.00 1.56 O ATOM 631 CG2 THR B 44 -8.570 7.004 7.802 1.00 1.71 C ATOM 0 H THR B 44 -6.806 7.048 5.308 1.00 1.74 H new ATOM 0 HA THR B 44 -6.002 6.176 7.974 1.00 1.49 H new ATOM 0 HB THR B 44 -8.166 4.906 7.826 1.00 1.47 H new ATOM 0 HG1 THR B 44 -7.987 4.955 5.352 1.00 1.56 H new ATOM 0 HG21 THR B 44 -9.648 6.877 7.903 1.00 1.71 H new ATOM 0 HG22 THR B 44 -8.129 7.164 8.786 1.00 1.71 H new ATOM 0 HG23 THR B 44 -8.364 7.866 7.168 1.00 1.71 H new ATOM 639 N PRO B 45 -4.896 4.012 7.331 1.00 1.32 N ATOM 640 CA PRO B 45 -4.260 2.730 6.999 1.00 1.21 C ATOM 641 C PRO B 45 -5.217 1.549 7.150 1.00 1.05 C ATOM 642 O PRO B 45 -5.013 0.490 6.555 1.00 1.03 O ATOM 643 CB PRO B 45 -3.106 2.607 8.004 1.00 1.51 C ATOM 644 CG PRO B 45 -2.980 3.950 8.647 1.00 1.74 C ATOM 645 CD PRO B 45 -4.339 4.589 8.564 1.00 1.61 C ATOM 0 HA PRO B 45 -3.933 2.709 5.959 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -3.314 1.836 8.746 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -2.180 2.325 7.503 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -2.658 3.856 9.684 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -2.233 4.557 8.135 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -4.951 4.352 9.434 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -4.272 5.676 8.508 1.00 1.61 H new ATOM 653 N TRP B 46 -6.271 1.741 7.936 1.00 1.03 N ATOM 654 CA TRP B 46 -7.246 0.683 8.185 1.00 1.02 C ATOM 655 C TRP B 46 -8.407 0.764 7.195 1.00 0.92 C ATOM 656 O TRP B 46 -9.555 0.474 7.531 1.00 1.16 O ATOM 657 CB TRP B 46 -7.763 0.747 9.631 1.00 1.17 C ATOM 658 CG TRP B 46 -8.265 2.101 10.043 1.00 1.26 C ATOM 659 CD1 TRP B 46 -9.522 2.603 9.860 1.00 1.50 C ATOM 660 CD2 TRP B 46 -7.521 3.123 10.721 1.00 1.48 C ATOM 661 NE1 TRP B 46 -9.601 3.873 10.372 1.00 1.88 N ATOM 662 CE2 TRP B 46 -8.389 4.214 10.909 1.00 1.82 C ATOM 663 CE3 TRP B 46 -6.206 3.222 11.187 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -7.986 5.386 11.540 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -5.808 4.388 11.814 1.00 1.96 C ATOM 666 CH2 TRP B 46 -6.695 5.455 11.986 1.00 2.19 C ATOM 0 H TRP B 46 -6.473 2.620 8.412 1.00 1.03 H new ATOM 0 HA TRP B 46 -6.745 -0.275 8.042 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -8.567 0.021 9.750 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -6.961 0.448 10.306 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -10.335 2.077 9.382 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -10.430 4.468 10.355 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -5.514 2.403 11.059 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -8.668 6.212 11.673 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -4.795 4.476 12.177 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -6.354 6.352 12.481 1.00 2.19 H new ATOM 677 N ASN B 47 -8.096 1.170 5.979 1.00 0.78 N ATOM 678 CA ASN B 47 -9.075 1.204 4.905 1.00 0.85 C ATOM 679 C ASN B 47 -8.425 0.663 3.644 1.00 0.71 C ATOM 680 O ASN B 47 -7.691 1.373 2.957 1.00 0.73 O ATOM 681 CB ASN B 47 -9.595 2.630 4.674 1.00 1.10 C ATOM 682 CG ASN B 47 -10.778 2.683 3.713 1.00 1.54 C ATOM 683 OD1 ASN B 47 -10.910 1.850 2.818 1.00 1.79 O ATOM 684 ND2 ASN B 47 -11.651 3.668 3.885 1.00 2.31 N ATOM 0 H ASN B 47 -7.164 1.484 5.707 1.00 0.78 H new ATOM 0 HA ASN B 47 -9.932 0.587 5.177 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -9.890 3.063 5.630 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -8.787 3.247 4.281 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -12.458 3.749 3.266 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -11.515 4.344 4.636 1.00 2.31 H new ATOM 691 N CYS B 48 -8.679 -0.602 3.357 1.00 0.60 N ATOM 692 CA CYS B 48 -8.004 -1.285 2.270 1.00 0.48 C ATOM 693 C CYS B 48 -8.724 -1.046 0.955 1.00 0.49 C ATOM 694 O CYS B 48 -9.899 -1.384 0.803 1.00 0.54 O ATOM 695 CB CYS B 48 -7.947 -2.782 2.571 1.00 0.43 C ATOM 696 SG CYS B 48 -7.083 -3.796 1.346 1.00 0.35 S ATOM 0 H CYS B 48 -9.351 -1.178 3.865 1.00 0.60 H new ATOM 0 HA CYS B 48 -6.992 -0.891 2.180 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.463 -2.921 3.538 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.967 -3.153 2.669 1.00 0.43 H new ATOM 0 HG CYS B 48 -7.649 -4.964 1.273 1.00 0.35 H new ATOM 701 N ILE B 49 -7.996 -0.503 -0.005 1.00 0.48 N ATOM 702 CA ILE B 49 -8.558 -0.218 -1.313 1.00 0.53 C ATOM 703 C ILE B 49 -8.679 -1.483 -2.153 1.00 0.46 C ATOM 704 O ILE B 49 -9.528 -1.566 -3.033 1.00 0.51 O ATOM 705 CB ILE B 49 -7.727 0.834 -2.085 1.00 0.63 C ATOM 706 CG1 ILE B 49 -6.233 0.495 -2.045 1.00 0.55 C ATOM 707 CG2 ILE B 49 -7.974 2.227 -1.520 1.00 0.78 C ATOM 708 CD1 ILE B 49 -5.377 1.432 -2.867 1.00 0.68 C ATOM 0 H ILE B 49 -7.013 -0.250 0.097 1.00 0.48 H new ATOM 0 HA ILE B 49 -9.553 0.190 -1.137 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.047 0.819 -3.127 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -5.891 0.518 -1.010 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.090 -0.524 -2.405 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -7.382 2.955 -2.075 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -9.032 2.474 -1.612 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -7.686 2.250 -0.469 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -4.332 1.131 -2.791 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -5.692 1.392 -3.910 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -5.489 2.450 -2.493 1.00 0.68 H new ATOM 720 N PHE B 50 -7.832 -2.470 -1.880 1.00 0.40 N ATOM 721 CA PHE B 50 -7.859 -3.715 -2.643 1.00 0.44 C ATOM 722 C PHE B 50 -8.984 -4.630 -2.190 1.00 0.49 C ATOM 723 O PHE B 50 -9.569 -5.345 -2.999 1.00 0.65 O ATOM 724 CB PHE B 50 -6.515 -4.439 -2.600 1.00 0.48 C ATOM 725 CG PHE B 50 -5.689 -4.149 -3.814 1.00 0.42 C ATOM 726 CD1 PHE B 50 -4.822 -3.068 -3.826 1.00 0.55 C ATOM 727 CD2 PHE B 50 -5.749 -4.970 -4.925 1.00 0.49 C ATOM 728 CE1 PHE B 50 -4.039 -2.805 -4.931 1.00 0.69 C ATOM 729 CE2 PHE B 50 -4.967 -4.715 -6.028 1.00 0.59 C ATOM 730 CZ PHE B 50 -4.207 -3.590 -6.090 1.00 0.67 C ATOM 0 H PHE B 50 -7.126 -2.435 -1.145 1.00 0.40 H new ATOM 0 HA PHE B 50 -8.052 -3.441 -3.680 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -5.968 -4.137 -1.707 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -6.683 -5.513 -2.523 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -4.759 -2.424 -2.961 1.00 0.55 H new ATOM 0 HD2 PHE B 50 -6.416 -5.819 -4.927 1.00 0.49 H new ATOM 0 HE1 PHE B 50 -3.308 -2.010 -4.909 1.00 0.69 H new ATOM 0 HE2 PHE B 50 -4.957 -5.414 -6.851 1.00 0.59 H new ATOM 0 HZ PHE B 50 -3.736 -3.300 -7.018 1.00 0.67 H new ATOM 740 N CYS B 51 -9.292 -4.610 -0.904 1.00 0.43 N ATOM 741 CA CYS B 51 -10.398 -5.410 -0.403 1.00 0.54 C ATOM 742 C CYS B 51 -11.727 -4.804 -0.845 1.00 0.72 C ATOM 743 O CYS B 51 -12.584 -5.507 -1.381 1.00 0.99 O ATOM 744 CB CYS B 51 -10.334 -5.570 1.123 1.00 0.44 C ATOM 745 SG CYS B 51 -9.181 -6.854 1.674 1.00 0.48 S ATOM 0 H CYS B 51 -8.802 -4.059 -0.199 1.00 0.43 H new ATOM 0 HA CYS B 51 -10.317 -6.410 -0.829 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -10.043 -4.618 1.567 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -11.331 -5.805 1.497 1.00 0.44 H new ATOM 0 HG CYS B 51 -8.418 -6.378 2.612 1.00 0.48 H new ATOM 750 N ARG B 52 -11.884 -3.495 -0.652 1.00 0.70 N ATOM 751 CA ARG B 52 -13.084 -2.796 -1.112 1.00 0.95 C ATOM 752 C ARG B 52 -13.134 -2.712 -2.637 1.00 1.06 C ATOM 753 O ARG B 52 -14.140 -2.291 -3.207 1.00 1.24 O ATOM 754 CB ARG B 52 -13.159 -1.387 -0.515 1.00 1.08 C ATOM 755 CG ARG B 52 -13.288 -1.364 1.001 1.00 1.39 C ATOM 756 CD ARG B 52 -13.465 0.052 1.523 1.00 1.65 C ATOM 757 NE ARG B 52 -13.642 0.077 2.973 1.00 2.26 N ATOM 758 CZ ARG B 52 -14.187 1.095 3.639 1.00 2.98 C ATOM 759 NH1 ARG B 52 -14.619 2.171 2.985 1.00 3.10 N ATOM 760 NH2 ARG B 52 -14.306 1.037 4.960 1.00 4.00 N ATOM 0 H ARG B 52 -11.201 -2.900 -0.184 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.943 -3.374 -0.770 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -12.265 -0.834 -0.802 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -14.011 -0.864 -0.950 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -14.139 -1.974 1.304 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -12.400 -1.810 1.450 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -12.595 0.651 1.253 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -14.329 0.511 1.043 1.00 1.65 H new ATOM 0 HE ARG B 52 -13.330 -0.733 3.508 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -14.534 2.219 1.970 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -15.035 2.947 3.499 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -13.980 0.213 5.466 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -14.723 1.816 5.469 1.00 4.00 H new ATOM 774 N MET B 53 -12.049 -3.105 -3.292 1.00 1.05 N ATOM 775 CA MET B 53 -12.009 -3.144 -4.752 1.00 1.25 C ATOM 776 C MET B 53 -12.963 -4.213 -5.270 1.00 1.89 C ATOM 777 O MET B 53 -13.505 -4.108 -6.370 1.00 2.26 O ATOM 778 CB MET B 53 -10.584 -3.413 -5.251 1.00 1.60 C ATOM 779 CG MET B 53 -10.481 -3.598 -6.756 1.00 2.25 C ATOM 780 SD MET B 53 -11.070 -2.164 -7.676 1.00 3.15 S ATOM 781 CE MET B 53 -10.841 -2.737 -9.356 1.00 3.89 C ATOM 0 H MET B 53 -11.185 -3.401 -2.838 1.00 1.05 H new ATOM 0 HA MET B 53 -12.324 -2.173 -5.133 1.00 1.25 H new ATOM 0 HB2 MET B 53 -9.943 -2.584 -4.952 1.00 1.60 H new ATOM 0 HB3 MET B 53 -10.200 -4.306 -4.758 1.00 1.60 H new ATOM 0 HG2 MET B 53 -9.443 -3.795 -7.023 1.00 2.25 H new ATOM 0 HG3 MET B 53 -11.057 -4.475 -7.050 1.00 2.25 H new ATOM 0 HE1 MET B 53 -11.160 -1.961 -10.052 1.00 3.89 H new ATOM 0 HE2 MET B 53 -9.788 -2.963 -9.523 1.00 3.89 H new ATOM 0 HE3 MET B 53 -11.435 -3.636 -9.518 1.00 3.89 H new