USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 337 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: A 22 GLN : amide:sc= 0.806 K(o=1.9,f=-0.84) USER MOD Set 1.2: A 26 TYR OH : rot 95:sc= 1.14 USER MOD Set 2.1: A 13 GLN :FLIP amide:sc= -8.32! C(o=-11!,f=-8.3!) USER MOD Set 2.2: A 43 THR OG1 : rot -130:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0.373 K(o=0.37,f=-10!) USER MOD Single : A 16 LYS NZ :NH3+ -118:sc= -0.403 (180deg=-6.2!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -176:sc= 0.857 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0.0114 USER MOD Single : A 30 THR OG1 : rot -172:sc= 0.72 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0207 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 177:sc= 0.973 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 140:sc= 1.26 (180deg=-4.52!) USER MOD Single : A 52 LYS NZ :NH3+ -167:sc= 0.263 (180deg=-0.108) USER MOD Single : A 53 TYR OH : rot 151:sc= 0.986 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 7.156 1.979 -5.218 1.00 0.00 N ATOM 105 CA GLY A 8 5.750 2.269 -5.511 1.00 0.00 C ATOM 106 C GLY A 8 5.491 3.313 -6.613 1.00 0.00 C ATOM 107 O GLY A 8 6.399 3.939 -7.142 1.00 0.00 O ATOM 0 HA2 GLY A 8 5.260 1.338 -5.797 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.272 2.612 -4.594 1.00 0.00 H new ATOM 111 N ASN A 9 4.187 3.429 -6.962 1.00 0.00 N ATOM 112 CA ASN A 9 3.851 4.220 -8.162 1.00 0.00 C ATOM 113 C ASN A 9 3.187 5.577 -7.885 1.00 0.00 C ATOM 114 O ASN A 9 2.959 6.356 -8.800 1.00 0.00 O ATOM 115 CB ASN A 9 2.968 3.363 -9.107 1.00 0.00 C ATOM 116 CG ASN A 9 1.554 3.059 -8.565 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.170 3.501 -7.491 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.789 2.303 -9.372 1.00 0.00 N ATOM 0 H ASN A 9 3.399 3.014 -6.465 1.00 0.00 H new ATOM 0 HA ASN A 9 4.801 4.471 -8.634 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.873 3.879 -10.062 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.478 2.420 -9.304 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.166 2.071 -9.099 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.164 1.962 -10.257 1.00 0.00 H new ATOM 125 N ALA A 10 2.882 5.848 -6.609 1.00 0.00 N ATOM 126 CA ALA A 10 2.152 7.078 -6.300 1.00 0.00 C ATOM 127 C ALA A 10 3.065 8.322 -6.094 1.00 0.00 C ATOM 128 O ALA A 10 3.028 8.979 -5.060 1.00 0.00 O ATOM 129 CB ALA A 10 1.288 6.776 -5.083 1.00 0.00 C ATOM 0 H ALA A 10 3.117 5.261 -5.809 1.00 0.00 H new ATOM 0 HA ALA A 10 1.538 7.362 -7.154 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.720 7.666 -4.810 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.600 5.964 -5.318 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.925 6.482 -4.249 1.00 0.00 H new ATOM 135 N GLU A 11 3.866 8.594 -7.141 1.00 0.00 N ATOM 136 CA GLU A 11 4.787 9.737 -7.262 1.00 0.00 C ATOM 137 C GLU A 11 5.264 10.426 -5.925 1.00 0.00 C ATOM 138 O GLU A 11 4.930 11.577 -5.668 1.00 0.00 O ATOM 139 CB GLU A 11 4.203 10.793 -8.244 1.00 0.00 C ATOM 140 CG GLU A 11 5.213 11.258 -9.312 1.00 0.00 C ATOM 141 CD GLU A 11 6.473 11.898 -8.703 1.00 0.00 C ATOM 142 OE1 GLU A 11 7.309 11.162 -8.177 1.00 0.00 O ATOM 143 OE2 GLU A 11 6.609 13.118 -8.771 1.00 0.00 O ATOM 0 H GLU A 11 3.889 7.993 -7.965 1.00 0.00 H new ATOM 0 HA GLU A 11 5.702 9.292 -7.653 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.328 10.373 -8.740 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.862 11.658 -7.675 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.504 10.405 -9.925 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.730 11.977 -9.974 1.00 0.00 H new ATOM 150 N GLY A 12 6.097 9.725 -5.110 1.00 0.00 N ATOM 151 CA GLY A 12 6.730 10.420 -3.955 1.00 0.00 C ATOM 152 C GLY A 12 6.063 10.111 -2.591 1.00 0.00 C ATOM 153 O GLY A 12 6.589 10.463 -1.544 1.00 0.00 O ATOM 0 H GLY A 12 6.336 8.739 -5.218 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.782 10.137 -3.906 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.697 11.496 -4.129 1.00 0.00 H new ATOM 157 N GLN A 13 4.945 9.366 -2.670 1.00 0.00 N ATOM 158 CA GLN A 13 4.151 8.856 -1.547 1.00 0.00 C ATOM 159 C GLN A 13 4.905 8.475 -0.238 1.00 0.00 C ATOM 160 O GLN A 13 6.041 8.025 -0.236 1.00 0.00 O ATOM 161 CB GLN A 13 3.560 7.510 -2.079 1.00 0.00 C ATOM 162 CG GLN A 13 4.328 6.704 -3.200 1.00 0.00 C ATOM 163 CD GLN A 13 4.095 5.183 -3.249 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.840 4.762 -3.375 1.00 0.00 O flip ATOM 165 NE2 GLN A 13 5.041 4.413 -3.227 1.00 0.00 N flip ATOM 0 H GLN A 13 4.553 9.091 -3.571 1.00 0.00 H new ATOM 0 HA GLN A 13 3.467 9.657 -1.266 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.443 6.845 -1.223 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.560 7.721 -2.458 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.050 7.121 -4.168 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.396 6.879 -3.072 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.990 4.774 -3.129 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.883 3.408 -3.307 1.00 0.00 H new ATOM 174 N PRO A 14 4.123 8.564 0.874 1.00 0.00 N ATOM 175 CA PRO A 14 4.306 7.744 2.069 1.00 0.00 C ATOM 176 C PRO A 14 3.234 6.625 2.187 1.00 0.00 C ATOM 177 O PRO A 14 2.036 6.919 2.152 1.00 0.00 O ATOM 178 CB PRO A 14 4.020 8.767 3.169 1.00 0.00 C ATOM 179 CG PRO A 14 2.985 9.749 2.579 1.00 0.00 C ATOM 180 CD PRO A 14 3.092 9.581 1.054 1.00 0.00 C ATOM 0 HA PRO A 14 5.277 7.249 2.091 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.630 8.280 4.063 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.931 9.290 3.462 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.979 9.519 2.931 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.201 10.775 2.878 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.143 9.266 0.621 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.368 10.517 0.569 1.00 0.00 H new ATOM 188 N CYS A 15 3.700 5.360 2.391 1.00 0.00 N ATOM 189 CA CYS A 15 2.760 4.232 2.600 1.00 0.00 C ATOM 190 C CYS A 15 1.714 4.643 3.643 1.00 0.00 C ATOM 191 O CYS A 15 2.005 5.391 4.573 1.00 0.00 O ATOM 192 CB CYS A 15 3.432 2.961 3.130 1.00 0.00 C ATOM 193 SG CYS A 15 4.080 1.863 1.845 1.00 0.00 S ATOM 0 H CYS A 15 4.687 5.106 2.414 1.00 0.00 H new ATOM 0 HA CYS A 15 2.329 4.012 1.623 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.249 3.246 3.792 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.711 2.408 3.733 1.00 0.00 H new ATOM 198 N LYS A 16 0.466 4.216 3.376 1.00 0.00 N ATOM 199 CA LYS A 16 -0.667 4.705 4.152 1.00 0.00 C ATOM 200 C LYS A 16 -1.389 3.561 4.842 1.00 0.00 C ATOM 201 O LYS A 16 -1.588 2.486 4.296 1.00 0.00 O ATOM 202 CB LYS A 16 -1.613 5.408 3.163 1.00 0.00 C ATOM 203 CG LYS A 16 -2.591 6.461 3.759 1.00 0.00 C ATOM 204 CD LYS A 16 -1.878 7.805 3.986 1.00 0.00 C ATOM 205 CE LYS A 16 -0.621 7.899 4.868 1.00 0.00 C ATOM 206 NZ LYS A 16 0.661 7.561 4.231 1.00 0.00 N ATOM 0 H LYS A 16 0.228 3.548 2.643 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.329 5.388 4.931 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.006 5.900 2.403 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.203 4.645 2.656 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.435 6.602 3.084 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.995 6.095 4.703 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.608 8.192 3.004 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.615 8.489 4.407 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.551 8.916 5.254 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.758 7.241 5.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.081 6.739 4.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.501 7.334 3.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.309 8.371 4.303 1.00 0.00 H new ATOM 220 N PHE A 17 -1.731 3.890 6.094 1.00 0.00 N ATOM 221 CA PHE A 17 -2.446 2.981 6.973 1.00 0.00 C ATOM 222 C PHE A 17 -3.440 3.864 7.748 1.00 0.00 C ATOM 223 O PHE A 17 -3.077 4.983 8.096 1.00 0.00 O ATOM 224 CB PHE A 17 -1.443 2.319 7.945 1.00 0.00 C ATOM 225 CG PHE A 17 -0.334 1.577 7.240 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.596 0.425 6.506 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.980 2.023 7.315 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.429 -0.273 5.883 1.00 0.00 C ATOM 229 CE2 PHE A 17 1.998 1.324 6.691 1.00 0.00 C ATOM 230 CZ PHE A 17 1.739 0.163 5.992 1.00 0.00 C ATOM 0 H PHE A 17 -1.517 4.793 6.517 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.956 2.186 6.429 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.008 3.086 8.586 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.979 1.627 8.594 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.612 0.069 6.420 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.209 2.924 7.865 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.204 -1.161 5.310 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.011 1.693 6.752 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.544 -0.396 5.538 1.00 0.00 H new ATOM 240 N PRO A 18 -4.678 3.367 8.019 1.00 0.00 N ATOM 241 CA PRO A 18 -5.279 2.169 7.436 1.00 0.00 C ATOM 242 C PRO A 18 -5.811 2.486 6.025 1.00 0.00 C ATOM 243 O PRO A 18 -6.506 3.475 5.835 1.00 0.00 O ATOM 244 CB PRO A 18 -6.448 1.854 8.381 1.00 0.00 C ATOM 245 CG PRO A 18 -6.856 3.216 8.953 1.00 0.00 C ATOM 246 CD PRO A 18 -5.560 4.036 8.974 1.00 0.00 C ATOM 0 HA PRO A 18 -4.577 1.341 7.337 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.274 1.384 7.848 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.146 1.166 9.171 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.616 3.693 8.334 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.277 3.115 9.954 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.742 5.071 8.686 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.121 4.056 9.971 1.00 0.00 H new ATOM 254 N PHE A 19 -5.459 1.616 5.057 1.00 0.00 N ATOM 255 CA PHE A 19 -5.946 1.814 3.689 1.00 0.00 C ATOM 256 C PHE A 19 -7.058 0.780 3.455 1.00 0.00 C ATOM 257 O PHE A 19 -6.954 -0.366 3.874 1.00 0.00 O ATOM 258 CB PHE A 19 -4.849 1.687 2.608 1.00 0.00 C ATOM 259 CG PHE A 19 -4.134 0.329 2.580 1.00 0.00 C ATOM 260 CD1 PHE A 19 -3.162 -0.084 3.515 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.454 -0.553 1.540 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.490 -1.289 3.359 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.780 -1.787 1.399 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.783 -2.128 2.298 1.00 0.00 C ATOM 0 H PHE A 19 -4.862 0.801 5.194 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.312 2.837 3.595 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.297 1.867 1.631 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.108 2.470 2.768 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.937 0.545 4.363 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.228 -0.286 0.835 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.731 -1.574 4.073 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.041 -2.460 0.595 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.234 -3.049 2.171 1.00 0.00 H new ATOM 274 N ARG A 20 -8.137 1.248 2.800 1.00 0.00 N ATOM 275 CA ARG A 20 -9.285 0.382 2.541 1.00 0.00 C ATOM 276 C ARG A 20 -9.123 -0.284 1.160 1.00 0.00 C ATOM 277 O ARG A 20 -8.836 0.374 0.172 1.00 0.00 O ATOM 278 CB ARG A 20 -10.563 1.253 2.629 1.00 0.00 C ATOM 279 CG ARG A 20 -11.862 0.646 2.070 1.00 0.00 C ATOM 280 CD ARG A 20 -12.351 -0.622 2.842 1.00 0.00 C ATOM 281 NE ARG A 20 -12.267 -0.477 4.324 1.00 0.00 N ATOM 282 CZ ARG A 20 -13.347 -0.223 5.103 1.00 0.00 C ATOM 283 NH1 ARG A 20 -14.561 -0.086 4.578 1.00 0.00 N ATOM 284 NH2 ARG A 20 -13.176 -0.107 6.415 1.00 0.00 N ATOM 0 H ARG A 20 -8.231 2.201 2.450 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.358 -0.420 3.275 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.730 1.505 3.676 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.372 2.188 2.103 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -12.647 1.402 2.099 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.709 0.385 1.023 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.383 -0.834 2.562 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.754 -1.480 2.533 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.356 -0.573 4.772 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -14.694 -0.172 3.570 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -15.360 0.105 5.183 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.245 -0.209 6.819 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.976 0.084 7.019 1.00 0.00 H new ATOM 298 N PHE A 21 -9.331 -1.611 1.144 1.00 0.00 N ATOM 299 CA PHE A 21 -9.258 -2.392 -0.090 1.00 0.00 C ATOM 300 C PHE A 21 -10.230 -3.567 0.108 1.00 0.00 C ATOM 301 O PHE A 21 -10.443 -4.024 1.219 1.00 0.00 O ATOM 302 CB PHE A 21 -7.793 -2.826 -0.287 1.00 0.00 C ATOM 303 CG PHE A 21 -7.594 -3.879 -1.343 1.00 0.00 C ATOM 304 CD1 PHE A 21 -8.105 -3.710 -2.617 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.879 -5.034 -1.060 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.875 -4.641 -3.619 1.00 0.00 C ATOM 307 CE2 PHE A 21 -6.639 -5.972 -2.057 1.00 0.00 C ATOM 308 CZ PHE A 21 -7.127 -5.775 -3.341 1.00 0.00 C ATOM 0 H PHE A 21 -9.551 -2.160 1.975 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.544 -1.847 -0.990 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.199 -1.950 -0.548 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.407 -3.202 0.661 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.696 -2.833 -2.837 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.507 -5.205 -0.060 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.276 -4.484 -4.609 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.069 -6.861 -1.831 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.926 -6.499 -4.117 1.00 0.00 H new ATOM 318 N GLN A 22 -10.863 -4.009 -0.984 1.00 0.00 N ATOM 319 CA GLN A 22 -11.833 -5.108 -0.950 1.00 0.00 C ATOM 320 C GLN A 22 -13.029 -4.903 0.032 1.00 0.00 C ATOM 321 O GLN A 22 -13.826 -5.814 0.212 1.00 0.00 O ATOM 322 CB GLN A 22 -11.190 -6.479 -0.582 1.00 0.00 C ATOM 323 CG GLN A 22 -9.979 -6.956 -1.415 1.00 0.00 C ATOM 324 CD GLN A 22 -9.229 -8.080 -0.679 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.060 -7.973 -0.340 1.00 0.00 O ATOM 326 NE2 GLN A 22 -9.971 -9.170 -0.453 1.00 0.00 N ATOM 0 H GLN A 22 -10.718 -3.616 -1.914 1.00 0.00 H new ATOM 0 HA GLN A 22 -12.207 -5.109 -1.974 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.881 -6.434 0.462 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.966 -7.242 -0.652 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.317 -7.313 -2.388 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.304 -6.120 -1.599 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.943 -9.198 -0.761 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.565 -9.973 0.027 1.00 0.00 H new ATOM 335 N GLY A 23 -13.115 -3.718 0.676 1.00 0.00 N ATOM 336 CA GLY A 23 -14.153 -3.474 1.680 1.00 0.00 C ATOM 337 C GLY A 23 -13.599 -3.545 3.123 1.00 0.00 C ATOM 338 O GLY A 23 -14.265 -3.149 4.071 1.00 0.00 O ATOM 0 H GLY A 23 -12.485 -2.932 0.516 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.596 -2.493 1.511 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.950 -4.208 1.562 1.00 0.00 H new ATOM 342 N THR A 24 -12.348 -4.030 3.228 1.00 0.00 N ATOM 343 CA THR A 24 -11.646 -4.217 4.495 1.00 0.00 C ATOM 344 C THR A 24 -10.528 -3.166 4.634 1.00 0.00 C ATOM 345 O THR A 24 -9.942 -2.732 3.655 1.00 0.00 O ATOM 346 CB THR A 24 -11.030 -5.629 4.441 1.00 0.00 C ATOM 347 OG1 THR A 24 -12.082 -6.518 4.100 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.380 -6.057 5.769 1.00 0.00 C ATOM 0 H THR A 24 -11.794 -4.305 2.417 1.00 0.00 H new ATOM 0 HA THR A 24 -12.320 -4.106 5.344 1.00 0.00 H new ATOM 0 HB THR A 24 -10.226 -5.642 3.705 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.734 -7.433 4.052 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.965 -7.060 5.665 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.583 -5.359 6.025 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.131 -6.055 6.559 1.00 0.00 H new ATOM 356 N SER A 25 -10.258 -2.765 5.891 1.00 0.00 N ATOM 357 CA SER A 25 -9.171 -1.824 6.149 1.00 0.00 C ATOM 358 C SER A 25 -7.939 -2.624 6.593 1.00 0.00 C ATOM 359 O SER A 25 -8.027 -3.550 7.387 1.00 0.00 O ATOM 360 CB SER A 25 -9.600 -0.806 7.206 1.00 0.00 C ATOM 361 OG SER A 25 -10.606 0.050 6.668 1.00 0.00 O ATOM 0 H SER A 25 -10.767 -3.073 6.719 1.00 0.00 H new ATOM 0 HA SER A 25 -8.922 -1.264 5.248 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.981 -1.321 8.088 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.741 -0.217 7.527 1.00 0.00 H new ATOM 0 HG SER A 25 -10.834 0.740 7.326 1.00 0.00 H new ATOM 367 N TYR A 26 -6.808 -2.207 6.004 1.00 0.00 N ATOM 368 CA TYR A 26 -5.511 -2.832 6.196 1.00 0.00 C ATOM 369 C TYR A 26 -4.586 -1.803 6.857 1.00 0.00 C ATOM 370 O TYR A 26 -4.397 -0.707 6.344 1.00 0.00 O ATOM 371 CB TYR A 26 -4.948 -3.182 4.812 1.00 0.00 C ATOM 372 CG TYR A 26 -5.791 -4.181 4.064 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.911 -3.778 3.347 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.457 -5.531 4.064 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.674 -4.715 2.675 1.00 0.00 C ATOM 376 CE2 TYR A 26 -6.232 -6.460 3.381 1.00 0.00 C ATOM 377 CZ TYR A 26 -7.360 -6.054 2.700 1.00 0.00 C ATOM 378 OH TYR A 26 -8.185 -6.956 2.062 1.00 0.00 O ATOM 0 H TYR A 26 -6.780 -1.409 5.370 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.590 -3.727 6.814 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.865 -2.271 4.220 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.940 -3.581 4.927 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.185 -2.734 3.315 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.582 -5.862 4.603 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.538 -4.387 2.116 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.950 -7.503 3.383 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.848 -7.124 1.157 1.00 0.00 H new ATOM 388 N ASP A 27 -4.029 -2.222 8.010 1.00 0.00 N ATOM 389 CA ASP A 27 -3.149 -1.360 8.803 1.00 0.00 C ATOM 390 C ASP A 27 -1.728 -1.960 8.866 1.00 0.00 C ATOM 391 O ASP A 27 -1.000 -1.830 9.840 1.00 0.00 O ATOM 392 CB ASP A 27 -3.793 -1.190 10.193 1.00 0.00 C ATOM 393 CG ASP A 27 -3.404 0.146 10.849 1.00 0.00 C ATOM 394 OD1 ASP A 27 -3.710 1.188 10.270 1.00 0.00 O ATOM 395 OD2 ASP A 27 -2.821 0.133 11.930 1.00 0.00 O ATOM 0 H ASP A 27 -4.176 -3.150 8.407 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.038 -0.376 8.347 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.878 -1.246 10.099 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.486 -2.013 10.838 1.00 0.00 H new ATOM 400 N SER A 28 -1.374 -2.650 7.763 1.00 0.00 N ATOM 401 CA SER A 28 -0.060 -3.269 7.662 1.00 0.00 C ATOM 402 C SER A 28 0.101 -3.683 6.192 1.00 0.00 C ATOM 403 O SER A 28 -0.864 -3.641 5.434 1.00 0.00 O ATOM 404 CB SER A 28 0.015 -4.475 8.631 1.00 0.00 C ATOM 405 OG SER A 28 -1.067 -5.362 8.410 1.00 0.00 O ATOM 0 H SER A 28 -1.975 -2.785 6.950 1.00 0.00 H new ATOM 0 HA SER A 28 0.749 -2.596 7.945 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.959 -5.002 8.491 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.003 -4.121 9.662 1.00 0.00 H new ATOM 0 HG SER A 28 -1.002 -6.118 9.030 1.00 0.00 H new ATOM 411 N CYS A 29 1.346 -4.058 5.828 1.00 0.00 N ATOM 412 CA CYS A 29 1.611 -4.506 4.461 1.00 0.00 C ATOM 413 C CYS A 29 0.721 -5.727 4.125 1.00 0.00 C ATOM 414 O CYS A 29 0.553 -6.588 4.977 1.00 0.00 O ATOM 415 CB CYS A 29 3.043 -5.033 4.376 1.00 0.00 C ATOM 416 SG CYS A 29 4.312 -3.815 4.786 1.00 0.00 S ATOM 0 H CYS A 29 2.156 -4.058 6.447 1.00 0.00 H new ATOM 0 HA CYS A 29 1.428 -3.667 3.790 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.144 -5.885 5.048 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.223 -5.401 3.366 1.00 0.00 H new ATOM 0 HG CYS A 29 5.487 -4.362 4.686 1.00 0.00 H new ATOM 421 N THR A 30 0.199 -5.795 2.881 1.00 0.00 N ATOM 422 CA THR A 30 -0.573 -6.977 2.489 1.00 0.00 C ATOM 423 C THR A 30 0.025 -7.557 1.201 1.00 0.00 C ATOM 424 O THR A 30 0.976 -7.014 0.657 1.00 0.00 O ATOM 425 CB THR A 30 -2.075 -6.676 2.379 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.640 -7.968 2.366 1.00 0.00 O ATOM 427 CG2 THR A 30 -2.457 -5.849 1.129 1.00 0.00 C ATOM 0 H THR A 30 0.295 -5.076 2.164 1.00 0.00 H new ATOM 0 HA THR A 30 -0.499 -7.734 3.269 1.00 0.00 H new ATOM 0 HB THR A 30 -2.435 -6.046 3.192 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.598 -7.904 2.170 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.533 -5.677 1.121 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.937 -4.891 1.153 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.170 -6.395 0.230 1.00 0.00 H new ATOM 435 N THR A 31 -0.565 -8.683 0.747 1.00 0.00 N ATOM 436 CA THR A 31 -0.084 -9.347 -0.468 1.00 0.00 C ATOM 437 C THR A 31 -1.180 -9.622 -1.517 1.00 0.00 C ATOM 438 O THR A 31 -0.866 -9.895 -2.668 1.00 0.00 O ATOM 439 CB THR A 31 0.672 -10.636 -0.081 1.00 0.00 C ATOM 440 OG1 THR A 31 1.088 -10.607 1.272 1.00 0.00 O ATOM 441 CG2 THR A 31 1.886 -10.867 -0.985 1.00 0.00 C ATOM 0 H THR A 31 -1.359 -9.139 1.197 1.00 0.00 H new ATOM 0 HA THR A 31 0.596 -8.653 -0.962 1.00 0.00 H new ATOM 0 HB THR A 31 -0.027 -11.461 -0.215 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.562 -11.438 1.486 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.395 -11.783 -0.684 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.557 -10.958 -2.020 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.572 -10.025 -0.895 1.00 0.00 H new ATOM 449 N GLU A 32 -2.463 -9.528 -1.115 1.00 0.00 N ATOM 450 CA GLU A 32 -3.550 -9.796 -2.054 1.00 0.00 C ATOM 451 C GLU A 32 -3.399 -8.930 -3.319 1.00 0.00 C ATOM 452 O GLU A 32 -3.362 -7.708 -3.252 1.00 0.00 O ATOM 453 CB GLU A 32 -4.909 -9.487 -1.400 1.00 0.00 C ATOM 454 CG GLU A 32 -5.273 -10.396 -0.217 1.00 0.00 C ATOM 455 CD GLU A 32 -4.565 -9.929 1.055 1.00 0.00 C ATOM 456 OE1 GLU A 32 -5.052 -8.994 1.688 1.00 0.00 O ATOM 457 OE2 GLU A 32 -3.513 -10.475 1.379 1.00 0.00 O ATOM 0 H GLU A 32 -2.759 -9.275 -0.172 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.505 -10.850 -2.328 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.905 -8.452 -1.058 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.689 -9.569 -2.157 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -6.352 -10.388 -0.063 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.990 -11.425 -0.441 1.00 0.00 H new ATOM 464 N GLY A 33 -3.303 -9.641 -4.459 1.00 0.00 N ATOM 465 CA GLY A 33 -3.156 -8.981 -5.752 1.00 0.00 C ATOM 466 C GLY A 33 -1.777 -9.218 -6.380 1.00 0.00 C ATOM 467 O GLY A 33 -1.614 -9.065 -7.583 1.00 0.00 O ATOM 0 H GLY A 33 -3.325 -10.660 -4.502 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.928 -9.344 -6.431 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.317 -7.910 -5.630 1.00 0.00 H new ATOM 471 N ARG A 34 -0.799 -9.597 -5.531 1.00 0.00 N ATOM 472 CA ARG A 34 0.553 -9.839 -6.072 1.00 0.00 C ATOM 473 C ARG A 34 0.968 -11.288 -5.796 1.00 0.00 C ATOM 474 O ARG A 34 0.895 -11.786 -4.681 1.00 0.00 O ATOM 475 CB ARG A 34 1.561 -8.907 -5.392 1.00 0.00 C ATOM 476 CG ARG A 34 1.267 -7.427 -5.684 1.00 0.00 C ATOM 477 CD ARG A 34 2.508 -6.534 -5.470 1.00 0.00 C ATOM 478 NE ARG A 34 3.397 -6.650 -6.641 1.00 0.00 N ATOM 479 CZ ARG A 34 3.470 -5.706 -7.611 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.731 -4.607 -7.540 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.287 -5.883 -8.640 1.00 0.00 N ATOM 0 H ARG A 34 -0.907 -9.736 -4.526 1.00 0.00 H new ATOM 0 HA ARG A 34 0.539 -9.651 -7.146 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.540 -9.075 -4.315 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.567 -9.151 -5.733 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.919 -7.323 -6.712 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.459 -7.084 -5.038 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.204 -5.496 -5.330 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.037 -6.836 -4.566 1.00 0.00 H new ATOM 0 HE ARG A 34 3.985 -7.480 -6.725 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.101 -4.466 -6.750 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.793 -3.902 -8.275 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.857 -6.727 -8.699 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.345 -5.175 -9.372 1.00 0.00 H new ATOM 495 N THR A 35 1.441 -11.911 -6.886 1.00 0.00 N ATOM 496 CA THR A 35 1.920 -13.284 -6.869 1.00 0.00 C ATOM 497 C THR A 35 3.421 -13.318 -7.222 1.00 0.00 C ATOM 498 O THR A 35 3.955 -14.348 -7.613 1.00 0.00 O ATOM 499 CB THR A 35 1.091 -14.035 -7.920 1.00 0.00 C ATOM 500 OG1 THR A 35 1.000 -13.181 -9.053 1.00 0.00 O ATOM 501 CG2 THR A 35 -0.317 -14.353 -7.390 1.00 0.00 C ATOM 0 H THR A 35 1.498 -11.467 -7.803 1.00 0.00 H new ATOM 0 HA THR A 35 1.810 -13.743 -5.887 1.00 0.00 H new ATOM 0 HB THR A 35 1.564 -14.985 -8.170 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.477 -13.623 -9.755 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.882 -14.885 -8.155 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.238 -14.975 -6.499 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.830 -13.424 -7.140 1.00 0.00 H new ATOM 509 N ASP A 36 4.063 -12.141 -7.059 1.00 0.00 N ATOM 510 CA ASP A 36 5.474 -11.974 -7.407 1.00 0.00 C ATOM 511 C ASP A 36 6.383 -11.882 -6.165 1.00 0.00 C ATOM 512 O ASP A 36 7.594 -11.732 -6.282 1.00 0.00 O ATOM 513 CB ASP A 36 5.622 -10.725 -8.296 1.00 0.00 C ATOM 514 CG ASP A 36 5.148 -9.412 -7.647 1.00 0.00 C ATOM 515 OD1 ASP A 36 4.843 -9.379 -6.457 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.086 -8.405 -8.345 1.00 0.00 O ATOM 0 H ASP A 36 3.620 -11.300 -6.689 1.00 0.00 H new ATOM 0 HA ASP A 36 5.800 -12.859 -7.953 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.670 -10.618 -8.577 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.060 -10.883 -9.217 1.00 0.00 H new ATOM 521 N GLY A 37 5.751 -12.017 -4.978 1.00 0.00 N ATOM 522 CA GLY A 37 6.509 -12.027 -3.730 1.00 0.00 C ATOM 523 C GLY A 37 6.458 -10.703 -2.966 1.00 0.00 C ATOM 524 O GLY A 37 6.740 -10.656 -1.774 1.00 0.00 O ATOM 0 H GLY A 37 4.742 -12.118 -4.869 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.125 -12.821 -3.089 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.549 -12.269 -3.949 1.00 0.00 H new ATOM 528 N TYR A 38 6.128 -9.625 -3.698 1.00 0.00 N ATOM 529 CA TYR A 38 6.175 -8.312 -3.061 1.00 0.00 C ATOM 530 C TYR A 38 4.852 -8.022 -2.342 1.00 0.00 C ATOM 531 O TYR A 38 3.761 -8.257 -2.841 1.00 0.00 O ATOM 532 CB TYR A 38 6.612 -7.250 -4.087 1.00 0.00 C ATOM 533 CG TYR A 38 7.776 -7.794 -4.879 1.00 0.00 C ATOM 534 CD1 TYR A 38 8.914 -8.284 -4.252 1.00 0.00 C ATOM 535 CD2 TYR A 38 7.715 -7.902 -6.257 1.00 0.00 C ATOM 536 CE1 TYR A 38 9.908 -8.915 -4.965 1.00 0.00 C ATOM 537 CE2 TYR A 38 8.705 -8.534 -6.973 1.00 0.00 C ATOM 538 CZ TYR A 38 9.809 -9.062 -6.334 1.00 0.00 C ATOM 539 OH TYR A 38 10.786 -9.733 -7.037 1.00 0.00 O ATOM 0 H TYR A 38 5.842 -9.636 -4.677 1.00 0.00 H new ATOM 0 HA TYR A 38 6.932 -8.287 -2.277 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.784 -7.004 -4.752 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.898 -6.329 -3.579 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.021 -8.168 -3.184 1.00 0.00 H new ATOM 0 HD2 TYR A 38 6.871 -7.480 -6.782 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.775 -9.299 -4.448 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.618 -8.618 -8.046 1.00 0.00 H new ATOM 0 HH TYR A 38 10.555 -9.743 -7.989 1.00 0.00 H new ATOM 549 N ARG A 39 5.050 -7.517 -1.115 1.00 0.00 N ATOM 550 CA ARG A 39 3.898 -7.154 -0.268 1.00 0.00 C ATOM 551 C ARG A 39 3.760 -5.633 -0.456 1.00 0.00 C ATOM 552 O ARG A 39 4.770 -4.934 -0.503 1.00 0.00 O ATOM 553 CB ARG A 39 4.255 -7.546 1.177 1.00 0.00 C ATOM 554 CG ARG A 39 4.590 -9.040 1.356 1.00 0.00 C ATOM 555 CD ARG A 39 4.827 -9.407 2.854 1.00 0.00 C ATOM 556 NE ARG A 39 5.612 -8.404 3.592 1.00 0.00 N ATOM 557 CZ ARG A 39 6.931 -8.212 3.360 1.00 0.00 C ATOM 558 NH1 ARG A 39 7.573 -8.982 2.486 1.00 0.00 N ATOM 559 NH2 ARG A 39 7.579 -7.246 4.007 1.00 0.00 N ATOM 0 H ARG A 39 5.965 -7.354 -0.695 1.00 0.00 H new ATOM 0 HA ARG A 39 2.959 -7.650 -0.515 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.108 -6.951 1.504 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.420 -7.291 1.829 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.775 -9.645 0.958 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.481 -9.284 0.777 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.862 -9.533 3.345 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.340 -10.367 2.907 1.00 0.00 H new ATOM 0 HE ARG A 39 5.147 -7.836 4.300 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.071 -9.718 1.990 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.567 -8.836 2.312 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.081 -6.656 4.673 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.573 -7.096 3.837 1.00 0.00 H new ATOM 573 N TRP A 40 2.503 -5.167 -0.630 1.00 0.00 N ATOM 574 CA TRP A 40 2.238 -3.768 -0.948 1.00 0.00 C ATOM 575 C TRP A 40 1.358 -3.082 0.126 1.00 0.00 C ATOM 576 O TRP A 40 0.700 -3.734 0.931 1.00 0.00 O ATOM 577 CB TRP A 40 1.607 -3.699 -2.357 1.00 0.00 C ATOM 578 CG TRP A 40 0.251 -4.384 -2.393 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.023 -5.752 -2.593 1.00 0.00 C ATOM 580 CD2 TRP A 40 -1.050 -3.772 -2.249 1.00 0.00 C ATOM 581 NE1 TRP A 40 -1.310 -5.989 -2.577 1.00 0.00 N ATOM 582 CE2 TRP A 40 -2.001 -4.810 -2.363 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.474 -2.488 -2.029 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -3.334 -4.539 -2.272 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.841 -2.201 -1.931 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.771 -3.236 -2.050 1.00 0.00 C ATOM 0 H TRP A 40 1.667 -5.746 -0.553 1.00 0.00 H new ATOM 0 HA TRP A 40 3.176 -3.212 -0.948 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.498 -2.657 -2.657 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.274 -4.171 -3.079 1.00 0.00 H new ATOM 0 HD1 TRP A 40 0.789 -6.499 -2.737 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.742 -6.904 -2.704 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.750 -1.693 -1.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.054 -5.338 -2.372 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -3.174 -1.187 -1.765 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.827 -3.026 -1.970 1.00 0.00 H new ATOM 597 N CYS A 41 1.386 -1.730 0.072 1.00 0.00 N ATOM 598 CA CYS A 41 0.595 -0.850 0.922 1.00 0.00 C ATOM 599 C CYS A 41 -0.230 0.066 0.003 1.00 0.00 C ATOM 600 O CYS A 41 0.222 0.430 -1.077 1.00 0.00 O ATOM 601 CB CYS A 41 1.520 0.041 1.773 1.00 0.00 C ATOM 602 SG CYS A 41 2.431 1.278 0.784 1.00 0.00 S ATOM 0 H CYS A 41 1.978 -1.222 -0.585 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.039 -1.446 1.579 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.925 0.555 2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.234 -0.589 2.303 1.00 0.00 H new ATOM 607 N GLY A 42 -1.430 0.452 0.472 1.00 0.00 N ATOM 608 CA GLY A 42 -2.185 1.442 -0.286 1.00 0.00 C ATOM 609 C GLY A 42 -1.628 2.816 0.103 1.00 0.00 C ATOM 610 O GLY A 42 -0.939 2.944 1.112 1.00 0.00 O ATOM 0 H GLY A 42 -1.872 0.111 1.326 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.080 1.271 -1.357 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.248 1.377 -0.056 1.00 0.00 H new ATOM 614 N THR A 43 -1.947 3.826 -0.731 1.00 0.00 N ATOM 615 CA THR A 43 -1.445 5.167 -0.430 1.00 0.00 C ATOM 616 C THR A 43 -2.541 6.231 -0.341 1.00 0.00 C ATOM 617 O THR A 43 -2.274 7.418 -0.475 1.00 0.00 O ATOM 618 CB THR A 43 -0.312 5.542 -1.392 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.567 5.188 -2.740 1.00 0.00 O ATOM 620 CG2 THR A 43 0.960 4.812 -0.972 1.00 0.00 C ATOM 0 H THR A 43 -2.518 3.743 -1.572 1.00 0.00 H new ATOM 0 HA THR A 43 -1.029 5.136 0.577 1.00 0.00 H new ATOM 0 HB THR A 43 -0.217 6.626 -1.338 1.00 0.00 H new ATOM 0 HG1 THR A 43 0.202 4.700 -3.101 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.771 5.074 -1.652 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.229 5.104 0.043 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.790 3.736 -1.007 1.00 0.00 H new ATOM 628 N THR A 44 -3.768 5.755 -0.095 1.00 0.00 N ATOM 629 CA THR A 44 -4.898 6.661 0.033 1.00 0.00 C ATOM 630 C THR A 44 -5.848 6.039 1.060 1.00 0.00 C ATOM 631 O THR A 44 -5.590 4.957 1.578 1.00 0.00 O ATOM 632 CB THR A 44 -5.551 6.861 -1.349 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.843 5.582 -1.895 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.631 7.643 -2.301 1.00 0.00 C ATOM 0 H THR A 44 -3.994 4.767 0.016 1.00 0.00 H new ATOM 0 HA THR A 44 -4.604 7.652 0.379 1.00 0.00 H new ATOM 0 HB THR A 44 -6.464 7.444 -1.229 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.304 5.690 -2.753 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.124 7.765 -3.265 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.417 8.624 -1.876 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.698 7.095 -2.437 1.00 0.00 H new ATOM 642 N GLU A 45 -6.939 6.785 1.331 1.00 0.00 N ATOM 643 CA GLU A 45 -7.967 6.320 2.256 1.00 0.00 C ATOM 644 C GLU A 45 -8.611 5.036 1.700 1.00 0.00 C ATOM 645 O GLU A 45 -8.810 4.059 2.416 1.00 0.00 O ATOM 646 CB GLU A 45 -9.003 7.426 2.634 1.00 0.00 C ATOM 647 CG GLU A 45 -9.118 8.679 1.724 1.00 0.00 C ATOM 648 CD GLU A 45 -9.495 8.436 0.249 1.00 0.00 C ATOM 649 OE1 GLU A 45 -8.693 7.860 -0.475 1.00 0.00 O ATOM 650 OE2 GLU A 45 -10.558 8.867 -0.197 1.00 0.00 O ATOM 0 H GLU A 45 -7.121 7.702 0.922 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.492 6.076 3.206 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.986 6.957 2.678 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.768 7.769 3.642 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.861 9.347 2.159 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.164 9.205 1.748 1.00 0.00 H new ATOM 657 N ASP A 46 -8.898 5.099 0.385 1.00 0.00 N ATOM 658 CA ASP A 46 -9.478 3.965 -0.323 1.00 0.00 C ATOM 659 C ASP A 46 -8.557 3.642 -1.517 1.00 0.00 C ATOM 660 O ASP A 46 -8.367 4.436 -2.431 1.00 0.00 O ATOM 661 CB ASP A 46 -10.951 4.216 -0.706 1.00 0.00 C ATOM 662 CG ASP A 46 -11.593 2.924 -1.231 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.139 2.422 -2.257 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.527 2.428 -0.606 1.00 0.00 O ATOM 0 H ASP A 46 -8.735 5.922 -0.196 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.526 3.087 0.321 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.503 4.578 0.162 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -11.008 4.994 -1.467 1.00 0.00 H new ATOM 669 N TYR A 47 -7.973 2.433 -1.437 1.00 0.00 N ATOM 670 CA TYR A 47 -7.064 1.979 -2.486 1.00 0.00 C ATOM 671 C TYR A 47 -7.842 1.645 -3.762 1.00 0.00 C ATOM 672 O TYR A 47 -7.378 1.918 -4.861 1.00 0.00 O ATOM 673 CB TYR A 47 -6.297 0.725 -2.015 1.00 0.00 C ATOM 674 CG TYR A 47 -5.533 0.092 -3.145 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.387 0.684 -3.646 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.978 -1.089 -3.725 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.699 0.095 -4.691 1.00 0.00 C ATOM 678 CE2 TYR A 47 -5.276 -1.691 -4.755 1.00 0.00 C ATOM 679 CZ TYR A 47 -4.127 -1.094 -5.247 1.00 0.00 C ATOM 680 OH TYR A 47 -3.405 -1.653 -6.280 1.00 0.00 O ATOM 0 H TYR A 47 -8.114 1.772 -0.673 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.357 2.781 -2.698 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.608 0.997 -1.215 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.999 0.002 -1.599 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.029 1.609 -3.219 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.888 -1.546 -3.366 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.812 0.573 -5.079 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.623 -2.624 -5.174 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.832 -2.488 -6.563 1.00 0.00 H new ATOM 690 N ASP A 48 -9.019 1.014 -3.591 1.00 0.00 N ATOM 691 CA ASP A 48 -9.746 0.606 -4.792 1.00 0.00 C ATOM 692 C ASP A 48 -10.093 1.787 -5.701 1.00 0.00 C ATOM 693 O ASP A 48 -10.095 1.657 -6.922 1.00 0.00 O ATOM 694 CB ASP A 48 -11.037 -0.199 -4.521 1.00 0.00 C ATOM 695 CG ASP A 48 -10.690 -1.670 -4.285 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.115 -2.268 -5.199 1.00 0.00 O ATOM 697 OD2 ASP A 48 -10.988 -2.198 -3.219 1.00 0.00 O ATOM 0 H ASP A 48 -9.457 0.791 -2.697 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.041 -0.056 -5.295 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.554 0.206 -3.651 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.718 -0.108 -5.367 1.00 0.00 H new ATOM 702 N ARG A 49 -10.386 2.900 -5.025 1.00 0.00 N ATOM 703 CA ARG A 49 -10.698 4.168 -5.671 1.00 0.00 C ATOM 704 C ARG A 49 -9.530 4.626 -6.587 1.00 0.00 C ATOM 705 O ARG A 49 -9.751 5.199 -7.646 1.00 0.00 O ATOM 706 CB ARG A 49 -11.008 5.180 -4.533 1.00 0.00 C ATOM 707 CG ARG A 49 -11.262 6.657 -4.884 1.00 0.00 C ATOM 708 CD ARG A 49 -10.819 7.607 -3.698 1.00 0.00 C ATOM 709 NE ARG A 49 -9.428 7.965 -3.923 1.00 0.00 N ATOM 710 CZ ARG A 49 -8.800 9.047 -3.417 1.00 0.00 C ATOM 711 NH1 ARG A 49 -9.361 9.797 -2.474 1.00 0.00 N ATOM 712 NH2 ARG A 49 -7.585 9.338 -3.873 1.00 0.00 N ATOM 0 H ARG A 49 -10.412 2.943 -4.006 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.561 4.083 -6.331 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -11.886 4.815 -4.001 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.174 5.149 -3.832 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.713 6.919 -5.789 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.320 6.807 -5.098 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.445 8.499 -3.667 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.935 7.103 -2.739 1.00 0.00 H new ATOM 0 HE ARG A 49 -8.878 7.343 -4.516 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -10.286 9.559 -2.117 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.866 10.610 -2.107 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.153 8.750 -4.586 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.085 10.149 -3.510 1.00 0.00 H new ATOM 726 N ASP A 50 -8.293 4.383 -6.099 1.00 0.00 N ATOM 727 CA ASP A 50 -7.093 4.855 -6.797 1.00 0.00 C ATOM 728 C ASP A 50 -6.354 3.849 -7.707 1.00 0.00 C ATOM 729 O ASP A 50 -6.023 4.186 -8.836 1.00 0.00 O ATOM 730 CB ASP A 50 -6.053 5.333 -5.763 1.00 0.00 C ATOM 731 CG ASP A 50 -6.450 6.672 -5.189 1.00 0.00 C ATOM 732 OD1 ASP A 50 -6.151 7.701 -5.803 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.037 6.694 -4.125 1.00 0.00 O ATOM 0 H ASP A 50 -8.108 3.870 -5.237 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.485 5.634 -7.451 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.965 4.599 -4.962 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.073 5.409 -6.234 1.00 0.00 H new ATOM 738 N LYS A 51 -5.962 2.695 -7.125 1.00 0.00 N ATOM 739 CA LYS A 51 -4.998 1.794 -7.757 1.00 0.00 C ATOM 740 C LYS A 51 -3.621 2.492 -7.893 1.00 0.00 C ATOM 741 O LYS A 51 -2.990 2.538 -8.941 1.00 0.00 O ATOM 742 CB LYS A 51 -5.482 1.148 -9.068 1.00 0.00 C ATOM 743 CG LYS A 51 -6.421 -0.071 -8.824 1.00 0.00 C ATOM 744 CD LYS A 51 -7.745 0.190 -8.084 1.00 0.00 C ATOM 745 CE LYS A 51 -8.694 -1.017 -8.218 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.954 -0.887 -7.490 1.00 0.00 N ATOM 0 H LYS A 51 -6.303 2.373 -6.219 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.886 0.941 -7.088 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.008 1.894 -9.664 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.619 0.826 -9.651 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.658 -0.512 -9.792 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.862 -0.819 -8.261 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.545 0.386 -7.031 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.224 1.081 -8.489 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.915 -1.173 -9.274 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.177 -1.909 -7.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.730 -1.269 -8.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.895 -1.416 -6.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.136 0.117 -7.287 1.00 0.00 H new ATOM 760 N LYS A 52 -3.207 3.009 -6.721 1.00 0.00 N ATOM 761 CA LYS A 52 -1.901 3.612 -6.506 1.00 0.00 C ATOM 762 C LYS A 52 -1.427 2.902 -5.239 1.00 0.00 C ATOM 763 O LYS A 52 -2.189 2.809 -4.282 1.00 0.00 O ATOM 764 CB LYS A 52 -1.928 5.129 -6.207 1.00 0.00 C ATOM 765 CG LYS A 52 -1.506 6.030 -7.379 1.00 0.00 C ATOM 766 CD LYS A 52 -2.335 5.921 -8.659 1.00 0.00 C ATOM 767 CE LYS A 52 -3.820 6.228 -8.441 1.00 0.00 C ATOM 768 NZ LYS A 52 -4.132 7.358 -7.550 1.00 0.00 N ATOM 0 H LYS A 52 -3.793 3.014 -5.886 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.284 3.508 -7.398 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.937 5.406 -5.901 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.272 5.329 -5.360 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.536 7.066 -7.041 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.468 5.805 -7.625 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.934 6.608 -9.404 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.234 4.915 -9.066 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.274 6.423 -9.412 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.298 5.334 -8.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -5.142 7.337 -7.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.562 7.285 -6.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.913 8.252 -8.034 1.00 0.00 H new ATOM 782 N TYR A 53 -0.192 2.380 -5.281 1.00 0.00 N ATOM 783 CA TYR A 53 0.305 1.630 -4.143 1.00 0.00 C ATOM 784 C TYR A 53 1.809 1.855 -3.995 1.00 0.00 C ATOM 785 O TYR A 53 2.489 2.424 -4.843 1.00 0.00 O ATOM 786 CB TYR A 53 0.027 0.126 -4.319 1.00 0.00 C ATOM 787 CG TYR A 53 0.771 -0.465 -5.484 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.230 -0.428 -6.761 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.012 -1.057 -5.296 1.00 0.00 C ATOM 790 CE1 TYR A 53 0.900 -1.001 -7.833 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.688 -1.625 -6.361 1.00 0.00 C ATOM 792 CZ TYR A 53 2.130 -1.613 -7.630 1.00 0.00 C ATOM 793 OH TYR A 53 2.800 -2.238 -8.667 1.00 0.00 O ATOM 0 H TYR A 53 0.453 2.464 -6.066 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.210 1.979 -3.248 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.308 -0.401 -3.407 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.043 -0.028 -4.459 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.724 0.052 -6.923 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.454 -1.074 -4.311 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.466 -0.971 -8.822 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.655 -2.080 -6.203 1.00 0.00 H new ATOM 0 HH TYR A 53 3.765 -2.200 -8.502 1.00 0.00 H new ATOM 803 N GLY A 54 2.253 1.365 -2.838 1.00 0.00 N ATOM 804 CA GLY A 54 3.639 1.397 -2.381 1.00 0.00 C ATOM 805 C GLY A 54 4.049 -0.047 -2.008 1.00 0.00 C ATOM 806 O GLY A 54 3.204 -0.935 -2.024 1.00 0.00 O ATOM 0 H GLY A 54 1.630 0.917 -2.167 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.290 1.789 -3.163 1.00 0.00 H new ATOM 0 HA3 GLY A 54 3.742 2.057 -1.520 1.00 0.00 H new ATOM 810 N PHE A 55 5.347 -0.261 -1.679 1.00 0.00 N ATOM 811 CA PHE A 55 5.820 -1.600 -1.297 1.00 0.00 C ATOM 812 C PHE A 55 6.067 -1.586 0.211 1.00 0.00 C ATOM 813 O PHE A 55 6.245 -0.524 0.785 1.00 0.00 O ATOM 814 CB PHE A 55 7.109 -2.011 -2.021 1.00 0.00 C ATOM 815 CG PHE A 55 6.856 -2.206 -3.486 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.257 -3.370 -3.956 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.216 -1.219 -4.390 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.025 -3.536 -5.314 1.00 0.00 C ATOM 819 CE2 PHE A 55 6.975 -1.379 -5.745 1.00 0.00 C ATOM 820 CZ PHE A 55 6.383 -2.541 -6.213 1.00 0.00 C ATOM 0 H PHE A 55 6.065 0.463 -1.672 1.00 0.00 H new ATOM 0 HA PHE A 55 5.061 -2.328 -1.582 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.872 -1.246 -1.878 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.497 -2.933 -1.588 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.972 -4.147 -3.262 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.689 -0.316 -4.034 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.564 -4.444 -5.673 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.249 -0.597 -6.437 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.201 -2.672 -7.270 1.00 0.00 H new