USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 479 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 9 SER OG : rot 180:sc=0.000357 USER MOD Set 1.2: A 32 THR OG1 : rot -81:sc= -0.734 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0073 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot -143:sc= 0.0594 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -78:sc= 1.16 USER MOD Single : A 28 THR OG1 : rot 86:sc= 1.22 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 33 THR OG1 : rot 160:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.78 K(o=-0.78,f=-1.9!) USER MOD Single : A 39 HIS : no HD1:sc= -0.0973 X(o=-0.097,f=-0.039) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -33:sc= 1.26 USER MOD Single : A 49 LYS NZ :NH3+ -163:sc= -0.0768 (180deg=-0.362) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 HIS : no HE2:sc= 0.762 K(o=0.76,f=-6.4!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 96 N SER A 9 9.485 -1.529 -1.178 1.00 0.00 N ATOM 97 CA SER A 9 8.244 -2.189 -1.553 1.00 0.00 C ATOM 98 C SER A 9 7.273 -1.999 -0.383 1.00 0.00 C ATOM 99 O SER A 9 7.682 -1.586 0.709 1.00 0.00 O ATOM 100 CB SER A 9 8.550 -3.654 -1.887 1.00 0.00 C ATOM 101 OG SER A 9 7.396 -4.449 -2.068 1.00 0.00 O ATOM 0 HA SER A 9 7.779 -1.770 -2.445 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.153 -3.692 -2.795 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.153 -4.082 -1.086 1.00 0.00 H new ATOM 0 HG SER A 9 7.662 -5.368 -2.279 1.00 0.00 H new ATOM 107 N ILE A 10 5.977 -2.258 -0.603 1.00 0.00 N ATOM 108 CA ILE A 10 4.970 -2.095 0.444 1.00 0.00 C ATOM 109 C ILE A 10 5.236 -3.011 1.630 1.00 0.00 C ATOM 110 O ILE A 10 4.721 -2.721 2.704 1.00 0.00 O ATOM 111 CB ILE A 10 3.531 -2.141 -0.122 1.00 0.00 C ATOM 112 CG1 ILE A 10 3.198 -0.850 -0.864 1.00 0.00 C ATOM 113 CG2 ILE A 10 2.419 -2.398 0.895 1.00 0.00 C ATOM 114 CD1 ILE A 10 3.126 0.424 -0.003 1.00 0.00 C ATOM 0 H ILE A 10 5.606 -2.581 -1.497 1.00 0.00 H new ATOM 0 HA ILE A 10 5.060 -1.089 0.854 1.00 0.00 H new ATOM 0 HB ILE A 10 3.550 -3.005 -0.787 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.947 -0.698 -1.641 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.239 -0.980 -1.366 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.455 -2.409 0.386 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.584 -3.360 1.379 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.423 -1.608 1.646 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.883 1.278 -0.636 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.355 0.306 0.758 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.089 0.592 0.479 1.00 0.00 H new ATOM 126 N VAL A 11 6.044 -4.058 1.474 1.00 0.00 N ATOM 127 CA VAL A 11 6.363 -4.941 2.604 1.00 0.00 C ATOM 128 C VAL A 11 6.892 -4.100 3.771 1.00 0.00 C ATOM 129 O VAL A 11 6.341 -4.140 4.871 1.00 0.00 O ATOM 130 CB VAL A 11 7.359 -6.049 2.212 1.00 0.00 C ATOM 131 CG1 VAL A 11 6.584 -7.191 1.568 1.00 0.00 C ATOM 132 CG2 VAL A 11 8.463 -5.624 1.235 1.00 0.00 C ATOM 0 H VAL A 11 6.486 -4.317 0.592 1.00 0.00 H new ATOM 0 HA VAL A 11 5.449 -5.449 2.913 1.00 0.00 H new ATOM 0 HB VAL A 11 7.860 -6.332 3.138 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.275 -7.985 1.284 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.854 -7.581 2.278 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.067 -6.825 0.681 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.110 -6.476 1.024 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.012 -5.272 0.307 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.053 -4.822 1.679 1.00 0.00 H new ATOM 142 N SER A 12 7.888 -3.261 3.493 1.00 0.00 N ATOM 143 CA SER A 12 8.524 -2.373 4.449 1.00 0.00 C ATOM 144 C SER A 12 7.494 -1.389 5.022 1.00 0.00 C ATOM 145 O SER A 12 7.471 -1.132 6.229 1.00 0.00 O ATOM 146 CB SER A 12 9.668 -1.675 3.708 1.00 0.00 C ATOM 147 OG SER A 12 10.494 -2.650 3.085 1.00 0.00 O ATOM 0 H SER A 12 8.286 -3.182 2.557 1.00 0.00 H new ATOM 0 HA SER A 12 8.927 -2.913 5.306 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.267 -0.991 2.960 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.255 -1.077 4.405 1.00 0.00 H new ATOM 0 HG SER A 12 11.225 -2.203 2.609 1.00 0.00 H new ATOM 153 N PHE A 13 6.614 -0.842 4.172 1.00 0.00 N ATOM 154 CA PHE A 13 5.584 0.084 4.613 1.00 0.00 C ATOM 155 C PHE A 13 4.651 -0.621 5.598 1.00 0.00 C ATOM 156 O PHE A 13 4.322 -0.067 6.642 1.00 0.00 O ATOM 157 CB PHE A 13 4.807 0.608 3.396 1.00 0.00 C ATOM 158 CG PHE A 13 3.856 1.759 3.672 1.00 0.00 C ATOM 159 CD1 PHE A 13 2.476 1.647 3.399 1.00 0.00 C ATOM 160 CD2 PHE A 13 4.378 2.982 4.124 1.00 0.00 C ATOM 161 CE1 PHE A 13 1.625 2.761 3.543 1.00 0.00 C ATOM 162 CE2 PHE A 13 3.539 4.103 4.242 1.00 0.00 C ATOM 163 CZ PHE A 13 2.167 3.990 3.960 1.00 0.00 C ATOM 0 H PHE A 13 6.603 -1.032 3.170 1.00 0.00 H new ATOM 0 HA PHE A 13 6.041 0.934 5.120 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.524 0.926 2.639 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.237 -0.217 2.969 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.069 0.700 3.077 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.424 3.061 4.381 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.569 2.672 3.336 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.949 5.053 4.550 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.525 4.852 4.064 1.00 0.00 H new ATOM 173 N PHE A 14 4.222 -1.843 5.284 1.00 0.00 N ATOM 174 CA PHE A 14 3.322 -2.633 6.108 1.00 0.00 C ATOM 175 C PHE A 14 3.969 -2.972 7.430 1.00 0.00 C ATOM 176 O PHE A 14 3.280 -2.864 8.445 1.00 0.00 O ATOM 177 CB PHE A 14 2.802 -3.861 5.353 1.00 0.00 C ATOM 178 CG PHE A 14 1.533 -3.562 4.574 1.00 0.00 C ATOM 179 CD1 PHE A 14 0.504 -4.517 4.490 1.00 0.00 C ATOM 180 CD2 PHE A 14 1.346 -2.304 3.976 1.00 0.00 C ATOM 181 CE1 PHE A 14 -0.678 -4.224 3.789 1.00 0.00 C ATOM 182 CE2 PHE A 14 0.168 -2.003 3.293 1.00 0.00 C ATOM 183 CZ PHE A 14 -0.845 -2.966 3.179 1.00 0.00 C ATOM 0 H PHE A 14 4.501 -2.319 4.426 1.00 0.00 H new ATOM 0 HA PHE A 14 2.441 -2.033 6.337 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.571 -4.216 4.668 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.610 -4.666 6.062 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.623 -5.479 4.966 1.00 0.00 H new ATOM 0 HD2 PHE A 14 2.126 -1.560 4.046 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.460 -4.965 3.718 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.036 -1.026 2.851 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.747 -2.744 2.627 1.00 0.00 H new ATOM 193 N ALA A 15 5.263 -3.298 7.429 1.00 0.00 N ATOM 194 CA ALA A 15 5.995 -3.607 8.640 1.00 0.00 C ATOM 195 C ALA A 15 5.896 -2.393 9.571 1.00 0.00 C ATOM 196 O ALA A 15 5.588 -2.556 10.754 1.00 0.00 O ATOM 197 CB ALA A 15 7.442 -3.973 8.298 1.00 0.00 C ATOM 0 H ALA A 15 5.827 -3.353 6.581 1.00 0.00 H new ATOM 0 HA ALA A 15 5.572 -4.472 9.150 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.985 -4.204 9.214 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.452 -4.843 7.641 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.920 -3.133 7.794 1.00 0.00 H new ATOM 203 N ARG A 16 6.078 -1.171 9.038 1.00 0.00 N ATOM 204 CA ARG A 16 5.990 0.050 9.843 1.00 0.00 C ATOM 205 C ARG A 16 4.558 0.386 10.240 1.00 0.00 C ATOM 206 O ARG A 16 4.337 0.941 11.317 1.00 0.00 O ATOM 207 CB ARG A 16 6.599 1.229 9.081 1.00 0.00 C ATOM 208 CG ARG A 16 8.113 1.050 8.928 1.00 0.00 C ATOM 209 CD ARG A 16 8.798 2.355 8.521 1.00 0.00 C ATOM 210 NE ARG A 16 8.773 3.344 9.614 1.00 0.00 N ATOM 211 CZ ARG A 16 9.753 3.591 10.488 1.00 0.00 C ATOM 212 NH1 ARG A 16 10.878 2.880 10.480 1.00 0.00 N ATOM 213 NH2 ARG A 16 9.591 4.574 11.364 1.00 0.00 N ATOM 0 H ARG A 16 6.287 -1.008 8.053 1.00 0.00 H new ATOM 0 HA ARG A 16 6.551 -0.134 10.759 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.136 1.311 8.098 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.389 2.158 9.611 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.535 0.696 9.869 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.315 0.284 8.179 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.830 2.152 8.237 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.302 2.769 7.643 1.00 0.00 H new ATOM 0 HE ARG A 16 7.921 3.896 9.713 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.003 2.131 9.799 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.615 3.084 11.155 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.732 5.123 11.361 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.326 4.780 12.041 1.00 0.00 H new ATOM 227 N LEU A 17 3.586 0.113 9.370 1.00 0.00 N ATOM 228 CA LEU A 17 2.174 0.380 9.658 1.00 0.00 C ATOM 229 C LEU A 17 1.678 -0.560 10.752 1.00 0.00 C ATOM 230 O LEU A 17 0.830 -0.159 11.548 1.00 0.00 O ATOM 231 CB LEU A 17 1.245 0.158 8.446 1.00 0.00 C ATOM 232 CG LEU A 17 1.266 1.203 7.319 1.00 0.00 C ATOM 233 CD1 LEU A 17 0.185 0.831 6.292 1.00 0.00 C ATOM 234 CD2 LEU A 17 1.020 2.633 7.816 1.00 0.00 C ATOM 0 H LEU A 17 3.752 -0.297 8.451 1.00 0.00 H new ATOM 0 HA LEU A 17 2.134 1.429 9.953 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.492 -0.809 8.009 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.223 0.088 8.817 1.00 0.00 H new ATOM 0 HG LEU A 17 2.262 1.191 6.877 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.184 1.562 5.483 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.394 -0.159 5.886 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.791 0.826 6.777 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.048 3.322 6.971 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.044 2.688 8.297 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.794 2.907 8.533 1.00 0.00 H new ATOM 246 N GLY A 18 2.160 -1.801 10.780 1.00 0.00 N ATOM 247 CA GLY A 18 1.787 -2.839 11.724 1.00 0.00 C ATOM 248 C GLY A 18 0.904 -3.881 11.045 1.00 0.00 C ATOM 249 O GLY A 18 0.327 -4.732 11.724 1.00 0.00 O ATOM 0 H GLY A 18 2.857 -2.121 10.108 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.682 -3.316 12.123 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.257 -2.398 12.569 1.00 0.00 H new ATOM 253 N CYS A 19 0.723 -3.773 9.726 1.00 0.00 N ATOM 254 CA CYS A 19 -0.096 -4.688 8.962 1.00 0.00 C ATOM 255 C CYS A 19 0.631 -6.031 8.875 1.00 0.00 C ATOM 256 O CYS A 19 1.630 -6.119 8.165 1.00 0.00 O ATOM 257 CB CYS A 19 -0.364 -4.096 7.579 1.00 0.00 C ATOM 258 SG CYS A 19 -1.226 -2.504 7.708 1.00 0.00 S ATOM 0 H CYS A 19 1.150 -3.037 9.163 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.060 -4.846 9.445 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.579 -3.961 7.048 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.964 -4.792 6.992 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.437 -2.027 6.517 1.00 0.00 H new ATOM 264 N SER A 20 0.153 -7.037 9.605 1.00 0.00 N ATOM 265 CA SER A 20 0.715 -8.382 9.670 1.00 0.00 C ATOM 266 C SER A 20 0.265 -9.230 8.462 1.00 0.00 C ATOM 267 O SER A 20 0.734 -8.986 7.352 1.00 0.00 O ATOM 268 CB SER A 20 0.352 -8.994 11.035 1.00 0.00 C ATOM 269 OG SER A 20 0.650 -8.103 12.102 1.00 0.00 O ATOM 0 H SER A 20 -0.674 -6.931 10.193 1.00 0.00 H new ATOM 0 HA SER A 20 1.802 -8.352 9.599 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.709 -9.242 11.053 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.900 -9.926 11.174 1.00 0.00 H new ATOM 0 HG SER A 20 0.406 -8.520 12.955 1.00 0.00 H new ATOM 275 N SER A 21 -0.732 -10.110 8.615 1.00 0.00 N ATOM 276 CA SER A 21 -1.266 -11.008 7.586 1.00 0.00 C ATOM 277 C SER A 21 -1.652 -10.315 6.271 1.00 0.00 C ATOM 278 O SER A 21 -1.607 -10.932 5.206 1.00 0.00 O ATOM 279 CB SER A 21 -2.484 -11.736 8.182 1.00 0.00 C ATOM 280 OG SER A 21 -3.416 -10.843 8.797 1.00 0.00 O ATOM 0 H SER A 21 -1.213 -10.220 9.508 1.00 0.00 H new ATOM 0 HA SER A 21 -0.470 -11.701 7.313 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.989 -12.295 7.394 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.143 -12.462 8.920 1.00 0.00 H new ATOM 0 HG SER A 21 -4.170 -11.355 9.157 1.00 0.00 H new ATOM 286 N CYS A 22 -1.999 -9.025 6.301 1.00 0.00 N ATOM 287 CA CYS A 22 -2.360 -8.323 5.082 1.00 0.00 C ATOM 288 C CYS A 22 -1.165 -8.257 4.120 1.00 0.00 C ATOM 289 O CYS A 22 -1.381 -8.237 2.902 1.00 0.00 O ATOM 290 CB CYS A 22 -2.932 -6.943 5.418 1.00 0.00 C ATOM 291 SG CYS A 22 -4.468 -7.169 6.364 1.00 0.00 S ATOM 0 H CYS A 22 -2.035 -8.458 7.148 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.143 -8.876 4.564 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.212 -6.365 5.998 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.129 -6.382 4.504 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.330 -6.261 6.015 1.00 0.00 H new ATOM 297 N LEU A 23 0.067 -8.182 4.646 1.00 0.00 N ATOM 298 CA LEU A 23 1.284 -8.137 3.851 1.00 0.00 C ATOM 299 C LEU A 23 1.477 -9.508 3.222 1.00 0.00 C ATOM 300 O LEU A 23 1.883 -9.592 2.068 1.00 0.00 O ATOM 301 CB LEU A 23 2.504 -7.687 4.695 1.00 0.00 C ATOM 302 CG LEU A 23 3.356 -8.777 5.393 1.00 0.00 C ATOM 303 CD1 LEU A 23 4.411 -9.392 4.464 1.00 0.00 C ATOM 304 CD2 LEU A 23 4.094 -8.175 6.591 1.00 0.00 C ATOM 0 H LEU A 23 0.238 -8.151 5.651 1.00 0.00 H new ATOM 0 HA LEU A 23 1.194 -7.390 3.063 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.165 -7.114 4.045 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.143 -7.004 5.464 1.00 0.00 H new ATOM 0 HG LEU A 23 2.660 -9.558 5.700 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.977 -10.149 5.007 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.918 -9.853 3.608 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.088 -8.612 4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.691 -8.947 7.076 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.748 -7.372 6.250 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.370 -7.776 7.301 1.00 0.00 H new ATOM 316 N ASP A 24 1.166 -10.576 3.960 1.00 0.00 N ATOM 317 CA ASP A 24 1.301 -11.950 3.501 1.00 0.00 C ATOM 318 C ASP A 24 0.457 -12.155 2.250 1.00 0.00 C ATOM 319 O ASP A 24 0.944 -12.689 1.254 1.00 0.00 O ATOM 320 CB ASP A 24 0.916 -12.927 4.606 1.00 0.00 C ATOM 321 CG ASP A 24 1.392 -14.316 4.223 1.00 0.00 C ATOM 322 OD1 ASP A 24 2.619 -14.545 4.287 1.00 0.00 O ATOM 323 OD2 ASP A 24 0.543 -15.185 3.918 1.00 0.00 O ATOM 0 H ASP A 24 0.807 -10.503 4.912 1.00 0.00 H new ATOM 0 HA ASP A 24 2.343 -12.146 3.247 1.00 0.00 H new ATOM 0 HB2 ASP A 24 1.365 -12.622 5.551 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -0.164 -12.925 4.751 1.00 0.00 H new ATOM 328 N TYR A 25 -0.780 -11.650 2.268 1.00 0.00 N ATOM 329 CA TYR A 25 -1.662 -11.756 1.116 1.00 0.00 C ATOM 330 C TYR A 25 -1.080 -10.942 -0.042 1.00 0.00 C ATOM 331 O TYR A 25 -0.935 -11.485 -1.132 1.00 0.00 O ATOM 332 CB TYR A 25 -3.087 -11.315 1.468 1.00 0.00 C ATOM 333 CG TYR A 25 -3.752 -12.119 2.573 1.00 0.00 C ATOM 334 CD1 TYR A 25 -4.454 -11.459 3.600 1.00 0.00 C ATOM 335 CD2 TYR A 25 -3.668 -13.526 2.584 1.00 0.00 C ATOM 336 CE1 TYR A 25 -5.029 -12.190 4.654 1.00 0.00 C ATOM 337 CE2 TYR A 25 -4.284 -14.262 3.609 1.00 0.00 C ATOM 338 CZ TYR A 25 -4.946 -13.600 4.664 1.00 0.00 C ATOM 339 OH TYR A 25 -5.513 -14.325 5.666 1.00 0.00 O ATOM 0 H TYR A 25 -1.187 -11.166 3.068 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.728 -12.799 0.806 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.064 -10.267 1.765 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.703 -11.379 0.571 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.551 -10.384 3.578 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.128 -14.039 1.802 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.534 -11.673 5.456 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.251 -15.341 3.589 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.357 -15.280 5.508 1.00 0.00 H new ATOM 349 N PHE A 26 -0.694 -9.675 0.175 1.00 0.00 N ATOM 350 CA PHE A 26 -0.117 -8.835 -0.876 1.00 0.00 C ATOM 351 C PHE A 26 1.106 -9.476 -1.549 1.00 0.00 C ATOM 352 O PHE A 26 1.207 -9.505 -2.777 1.00 0.00 O ATOM 353 CB PHE A 26 0.299 -7.498 -0.256 1.00 0.00 C ATOM 354 CG PHE A 26 -0.576 -6.316 -0.600 1.00 0.00 C ATOM 355 CD1 PHE A 26 -0.276 -5.484 -1.694 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.671 -6.010 0.220 1.00 0.00 C ATOM 357 CE1 PHE A 26 -1.047 -4.345 -1.954 1.00 0.00 C ATOM 358 CE2 PHE A 26 -2.472 -4.897 -0.063 1.00 0.00 C ATOM 359 CZ PHE A 26 -2.148 -4.051 -1.137 1.00 0.00 C ATOM 0 H PHE A 26 -0.774 -9.210 1.079 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.876 -8.702 -1.647 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.316 -7.611 0.828 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.319 -7.275 -0.569 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.556 -5.726 -2.339 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.897 -6.634 1.072 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.795 -3.696 -2.780 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.340 -4.689 0.545 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.747 -3.174 -1.333 1.00 0.00 H new ATOM 369 N THR A 27 2.049 -9.960 -0.743 1.00 0.00 N ATOM 370 CA THR A 27 3.278 -10.592 -1.207 1.00 0.00 C ATOM 371 C THR A 27 2.952 -11.854 -2.008 1.00 0.00 C ATOM 372 O THR A 27 3.434 -12.023 -3.131 1.00 0.00 O ATOM 373 CB THR A 27 4.218 -10.851 -0.017 1.00 0.00 C ATOM 374 OG1 THR A 27 3.575 -11.489 1.069 1.00 0.00 O ATOM 375 CG2 THR A 27 4.763 -9.550 0.564 1.00 0.00 C ATOM 0 H THR A 27 1.976 -9.922 0.274 1.00 0.00 H new ATOM 0 HA THR A 27 3.809 -9.924 -1.885 1.00 0.00 H new ATOM 0 HB THR A 27 5.003 -11.483 -0.433 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.042 -10.833 1.565 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.423 -9.774 1.402 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.321 -9.014 -0.204 1.00 0.00 H new ATOM 0 HG23 THR A 27 3.935 -8.931 0.909 1.00 0.00 H new ATOM 383 N THR A 28 2.076 -12.712 -1.478 1.00 0.00 N ATOM 384 CA THR A 28 1.689 -13.937 -2.159 1.00 0.00 C ATOM 385 C THR A 28 0.937 -13.608 -3.461 1.00 0.00 C ATOM 386 O THR A 28 1.085 -14.358 -4.429 1.00 0.00 O ATOM 387 CB THR A 28 0.901 -14.854 -1.206 1.00 0.00 C ATOM 388 OG1 THR A 28 1.578 -14.985 0.037 1.00 0.00 O ATOM 389 CG2 THR A 28 0.762 -16.274 -1.762 1.00 0.00 C ATOM 0 H THR A 28 1.623 -12.574 -0.575 1.00 0.00 H new ATOM 0 HA THR A 28 2.579 -14.495 -2.452 1.00 0.00 H new ATOM 0 HB THR A 28 -0.079 -14.391 -1.088 1.00 0.00 H new ATOM 0 HG1 THR A 28 1.330 -14.241 0.625 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.200 -16.887 -1.058 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.235 -16.241 -2.716 1.00 0.00 H new ATOM 0 HG23 THR A 28 1.752 -16.706 -1.909 1.00 0.00 H new ATOM 397 N GLN A 29 0.166 -12.512 -3.531 1.00 0.00 N ATOM 398 CA GLN A 29 -0.563 -12.105 -4.725 1.00 0.00 C ATOM 399 C GLN A 29 0.418 -11.559 -5.772 1.00 0.00 C ATOM 400 O GLN A 29 0.142 -11.670 -6.966 1.00 0.00 O ATOM 401 CB GLN A 29 -1.615 -11.054 -4.345 1.00 0.00 C ATOM 402 CG GLN A 29 -2.819 -11.642 -3.578 1.00 0.00 C ATOM 403 CD GLN A 29 -3.955 -12.110 -4.494 1.00 0.00 C ATOM 404 OE1 GLN A 29 -3.746 -12.476 -5.647 1.00 0.00 O ATOM 405 NE2 GLN A 29 -5.198 -12.072 -4.040 1.00 0.00 N ATOM 0 H GLN A 29 0.035 -11.879 -2.742 1.00 0.00 H new ATOM 0 HA GLN A 29 -1.075 -12.964 -5.159 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -1.145 -10.284 -3.733 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.974 -10.566 -5.251 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.480 -12.483 -2.974 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.204 -10.890 -2.889 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.383 -11.769 -3.084 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.971 -12.345 -4.647 1.00 0.00 H new ATOM 414 N GLY A 30 1.566 -11.020 -5.346 1.00 0.00 N ATOM 415 CA GLY A 30 2.598 -10.480 -6.219 1.00 0.00 C ATOM 416 C GLY A 30 2.243 -9.116 -6.792 1.00 0.00 C ATOM 417 O GLY A 30 2.615 -8.820 -7.926 1.00 0.00 O ATOM 0 H GLY A 30 1.803 -10.949 -4.356 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.532 -10.401 -5.662 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.773 -11.177 -7.038 1.00 0.00 H new ATOM 421 N LEU A 31 1.583 -8.258 -6.014 1.00 0.00 N ATOM 422 CA LEU A 31 1.134 -6.914 -6.420 1.00 0.00 C ATOM 423 C LEU A 31 1.456 -5.822 -5.393 1.00 0.00 C ATOM 424 O LEU A 31 0.794 -4.785 -5.329 1.00 0.00 O ATOM 425 CB LEU A 31 -0.370 -6.965 -6.747 1.00 0.00 C ATOM 426 CG LEU A 31 -1.205 -7.845 -5.806 1.00 0.00 C ATOM 427 CD1 LEU A 31 -1.121 -7.437 -4.331 1.00 0.00 C ATOM 428 CD2 LEU A 31 -2.653 -7.858 -6.263 1.00 0.00 C ATOM 0 H LEU A 31 1.335 -8.481 -5.050 1.00 0.00 H new ATOM 0 HA LEU A 31 1.695 -6.631 -7.311 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.768 -5.950 -6.721 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.493 -7.329 -7.767 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.777 -8.846 -5.864 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.738 -8.107 -3.732 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.086 -7.499 -3.995 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.479 -6.414 -4.216 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.241 -8.484 -5.592 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.048 -6.842 -6.250 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.711 -8.257 -7.276 1.00 0.00 H new ATOM 440 N THR A 32 2.441 -6.058 -4.536 1.00 0.00 N ATOM 441 CA THR A 32 2.819 -5.087 -3.522 1.00 0.00 C ATOM 442 C THR A 32 3.780 -4.092 -4.152 1.00 0.00 C ATOM 443 O THR A 32 4.875 -4.466 -4.571 1.00 0.00 O ATOM 444 CB THR A 32 3.420 -5.882 -2.333 1.00 0.00 C ATOM 445 OG1 THR A 32 4.172 -5.101 -1.440 1.00 0.00 O ATOM 446 CG2 THR A 32 4.279 -7.104 -2.684 1.00 0.00 C ATOM 0 H THR A 32 2.993 -6.916 -4.524 1.00 0.00 H new ATOM 0 HA THR A 32 1.979 -4.506 -3.140 1.00 0.00 H new ATOM 0 HB THR A 32 2.501 -6.235 -1.866 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.075 -4.972 -1.799 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.639 -7.571 -1.767 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.680 -7.821 -3.246 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.129 -6.789 -3.289 1.00 0.00 H new ATOM 454 N THR A 33 3.400 -2.812 -4.200 1.00 0.00 N ATOM 455 CA THR A 33 4.244 -1.769 -4.738 1.00 0.00 C ATOM 456 C THR A 33 3.784 -0.443 -4.129 1.00 0.00 C ATOM 457 O THR A 33 2.600 -0.308 -3.807 1.00 0.00 O ATOM 458 CB THR A 33 4.151 -1.821 -6.282 1.00 0.00 C ATOM 459 OG1 THR A 33 4.317 -0.538 -6.856 1.00 0.00 O ATOM 460 CG2 THR A 33 2.862 -2.506 -6.824 1.00 0.00 C ATOM 0 H THR A 33 2.496 -2.481 -3.864 1.00 0.00 H new ATOM 0 HA THR A 33 5.297 -1.893 -4.485 1.00 0.00 H new ATOM 0 HB THR A 33 4.979 -2.458 -6.593 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.573 -0.631 -7.797 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.877 -2.500 -7.914 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.820 -3.535 -6.468 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.985 -1.963 -6.470 1.00 0.00 H new ATOM 468 N ILE A 34 4.698 0.515 -3.953 1.00 0.00 N ATOM 469 CA ILE A 34 4.375 1.827 -3.384 1.00 0.00 C ATOM 470 C ILE A 34 3.713 2.744 -4.416 1.00 0.00 C ATOM 471 O ILE A 34 2.598 3.229 -4.232 1.00 0.00 O ATOM 472 CB ILE A 34 5.589 2.579 -2.754 1.00 0.00 C ATOM 473 CG1 ILE A 34 6.844 1.791 -2.312 1.00 0.00 C ATOM 474 CG2 ILE A 34 5.068 3.451 -1.595 1.00 0.00 C ATOM 475 CD1 ILE A 34 6.785 1.153 -0.924 1.00 0.00 C ATOM 0 H ILE A 34 5.681 0.404 -4.200 1.00 0.00 H new ATOM 0 HA ILE A 34 3.680 1.599 -2.576 1.00 0.00 H new ATOM 0 HB ILE A 34 5.992 3.143 -3.595 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.030 1.004 -3.043 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.700 2.465 -2.344 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.901 3.986 -1.140 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.341 4.168 -1.977 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.592 2.816 -0.847 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.719 0.628 -0.725 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.637 1.929 -0.173 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.956 0.446 -0.883 1.00 0.00 H new ATOM 487 N TYR A 35 4.410 2.927 -5.537 1.00 0.00 N ATOM 488 CA TYR A 35 4.049 3.796 -6.644 1.00 0.00 C ATOM 489 C TYR A 35 2.719 3.432 -7.270 1.00 0.00 C ATOM 490 O TYR A 35 2.105 4.246 -7.962 1.00 0.00 O ATOM 491 CB TYR A 35 5.148 3.718 -7.719 1.00 0.00 C ATOM 492 CG TYR A 35 6.577 3.588 -7.213 1.00 0.00 C ATOM 493 CD1 TYR A 35 7.410 2.569 -7.716 1.00 0.00 C ATOM 494 CD2 TYR A 35 7.062 4.445 -6.206 1.00 0.00 C ATOM 495 CE1 TYR A 35 8.717 2.417 -7.225 1.00 0.00 C ATOM 496 CE2 TYR A 35 8.357 4.278 -5.686 1.00 0.00 C ATOM 497 CZ TYR A 35 9.194 3.266 -6.203 1.00 0.00 C ATOM 498 OH TYR A 35 10.459 3.112 -5.727 1.00 0.00 O ATOM 0 H TYR A 35 5.292 2.442 -5.701 1.00 0.00 H new ATOM 0 HA TYR A 35 3.953 4.806 -6.246 1.00 0.00 H new ATOM 0 HB2 TYR A 35 4.935 2.866 -8.365 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.084 4.612 -8.339 1.00 0.00 H new ATOM 0 HD1 TYR A 35 7.042 1.902 -8.482 1.00 0.00 H new ATOM 0 HD2 TYR A 35 6.433 5.238 -5.830 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.359 1.649 -7.630 1.00 0.00 H new ATOM 0 HE2 TYR A 35 8.710 4.922 -4.894 1.00 0.00 H new ATOM 0 HH TYR A 35 10.629 3.777 -5.028 1.00 0.00 H new ATOM 508 N GLN A 36 2.301 2.184 -7.089 1.00 0.00 N ATOM 509 CA GLN A 36 1.050 1.720 -7.658 1.00 0.00 C ATOM 510 C GLN A 36 -0.112 2.083 -6.759 1.00 0.00 C ATOM 511 O GLN A 36 -1.061 2.699 -7.241 1.00 0.00 O ATOM 512 CB GLN A 36 1.121 0.224 -7.954 1.00 0.00 C ATOM 513 CG GLN A 36 1.921 -0.093 -9.234 1.00 0.00 C ATOM 514 CD GLN A 36 1.401 0.562 -10.520 1.00 0.00 C ATOM 515 OE1 GLN A 36 0.335 1.179 -10.568 1.00 0.00 O ATOM 516 NE2 GLN A 36 2.168 0.485 -11.593 1.00 0.00 N ATOM 0 H GLN A 36 2.811 1.481 -6.554 1.00 0.00 H new ATOM 0 HA GLN A 36 0.881 2.224 -8.609 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.579 -0.288 -7.108 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.110 -0.170 -8.056 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.954 0.218 -9.081 1.00 0.00 H new ATOM 0 HG3 GLN A 36 1.931 -1.174 -9.376 1.00 0.00 H new ATOM 0 HE21 GLN A 36 3.050 -0.025 -11.554 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.878 0.936 -12.461 1.00 0.00 H new ATOM 525 N ILE A 37 -0.063 1.729 -5.472 1.00 0.00 N ATOM 526 CA ILE A 37 -1.153 2.072 -4.562 1.00 0.00 C ATOM 527 C ILE A 37 -1.310 3.592 -4.448 1.00 0.00 C ATOM 528 O ILE A 37 -2.393 4.067 -4.119 1.00 0.00 O ATOM 529 CB ILE A 37 -0.976 1.420 -3.189 1.00 0.00 C ATOM 530 CG1 ILE A 37 0.289 1.943 -2.495 1.00 0.00 C ATOM 531 CG2 ILE A 37 -0.986 -0.115 -3.307 1.00 0.00 C ATOM 532 CD1 ILE A 37 0.284 1.581 -1.028 1.00 0.00 C ATOM 0 H ILE A 37 0.707 1.214 -5.044 1.00 0.00 H new ATOM 0 HA ILE A 37 -2.074 1.671 -4.985 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.822 1.697 -2.560 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.173 1.523 -2.975 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.350 3.026 -2.607 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.859 -0.557 -2.319 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.936 -0.441 -3.731 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.171 -0.435 -3.955 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.190 1.962 -0.556 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -0.589 2.023 -0.547 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.247 0.497 -0.921 1.00 0.00 H new ATOM 544 N GLU A 38 -0.246 4.347 -4.740 1.00 0.00 N ATOM 545 CA GLU A 38 -0.255 5.796 -4.697 1.00 0.00 C ATOM 546 C GLU A 38 -1.218 6.338 -5.764 1.00 0.00 C ATOM 547 O GLU A 38 -1.718 7.450 -5.591 1.00 0.00 O ATOM 548 CB GLU A 38 1.186 6.310 -4.859 1.00 0.00 C ATOM 549 CG GLU A 38 1.329 7.794 -4.494 1.00 0.00 C ATOM 550 CD GLU A 38 2.793 8.235 -4.424 1.00 0.00 C ATOM 551 OE1 GLU A 38 3.211 9.099 -5.230 1.00 0.00 O ATOM 552 OE2 GLU A 38 3.530 7.735 -3.545 1.00 0.00 O ATOM 0 H GLU A 38 0.654 3.954 -5.016 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.621 6.158 -3.736 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.851 5.719 -4.229 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.507 6.161 -5.890 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.804 8.400 -5.232 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.850 7.977 -3.532 1.00 0.00 H new ATOM 559 N HIS A 39 -1.504 5.589 -6.840 1.00 0.00 N ATOM 560 CA HIS A 39 -2.428 6.031 -7.884 1.00 0.00 C ATOM 561 C HIS A 39 -3.695 5.164 -7.958 1.00 0.00 C ATOM 562 O HIS A 39 -4.737 5.672 -8.376 1.00 0.00 O ATOM 563 CB HIS A 39 -1.695 6.077 -9.239 1.00 0.00 C ATOM 564 CG HIS A 39 -2.402 6.903 -10.289 1.00 0.00 C ATOM 565 ND1 HIS A 39 -2.371 6.726 -11.656 1.00 0.00 N ATOM 566 CD2 HIS A 39 -3.167 8.010 -10.045 1.00 0.00 C ATOM 567 CE1 HIS A 39 -3.105 7.703 -12.215 1.00 0.00 C ATOM 568 NE2 HIS A 39 -3.616 8.510 -11.272 1.00 0.00 N ATOM 0 H HIS A 39 -1.102 4.666 -7.006 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.768 7.035 -7.628 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.694 6.481 -9.086 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.575 5.059 -9.611 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.387 8.426 -9.073 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.262 7.822 -13.277 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.212 9.324 -11.420 1.00 0.00 H new ATOM 576 N TYR A 40 -3.636 3.916 -7.482 1.00 0.00 N ATOM 577 CA TYR A 40 -4.744 2.960 -7.460 1.00 0.00 C ATOM 578 C TYR A 40 -5.750 3.423 -6.403 1.00 0.00 C ATOM 579 O TYR A 40 -5.471 3.311 -5.209 1.00 0.00 O ATOM 580 CB TYR A 40 -4.261 1.512 -7.167 1.00 0.00 C ATOM 581 CG TYR A 40 -3.776 0.673 -8.347 1.00 0.00 C ATOM 582 CD1 TYR A 40 -2.594 -0.119 -8.301 1.00 0.00 C ATOM 583 CD2 TYR A 40 -4.585 0.627 -9.499 1.00 0.00 C ATOM 584 CE1 TYR A 40 -2.237 -0.896 -9.424 1.00 0.00 C ATOM 585 CE2 TYR A 40 -4.226 -0.143 -10.613 1.00 0.00 C ATOM 586 CZ TYR A 40 -3.038 -0.899 -10.588 1.00 0.00 C ATOM 587 OH TYR A 40 -2.663 -1.621 -11.679 1.00 0.00 O ATOM 0 H TYR A 40 -2.779 3.530 -7.086 1.00 0.00 H new ATOM 0 HA TYR A 40 -5.212 2.933 -8.444 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -3.450 1.569 -6.441 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.080 0.976 -6.688 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -1.976 -0.125 -7.415 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -5.502 1.197 -9.524 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -1.340 -1.496 -9.393 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -4.858 -0.157 -11.488 1.00 0.00 H new ATOM 0 HH TYR A 40 -3.329 -1.511 -12.389 1.00 0.00 H new ATOM 597 N SER A 41 -6.892 3.978 -6.817 1.00 0.00 N ATOM 598 CA SER A 41 -7.933 4.451 -5.908 1.00 0.00 C ATOM 599 C SER A 41 -8.609 3.299 -5.156 1.00 0.00 C ATOM 600 O SER A 41 -8.439 2.126 -5.487 1.00 0.00 O ATOM 601 CB SER A 41 -8.992 5.229 -6.706 1.00 0.00 C ATOM 602 OG SER A 41 -8.490 6.467 -7.159 1.00 0.00 O ATOM 0 H SER A 41 -7.120 4.112 -7.802 1.00 0.00 H new ATOM 0 HA SER A 41 -7.459 5.097 -5.169 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.317 4.633 -7.559 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.869 5.397 -6.081 1.00 0.00 H new ATOM 0 HG SER A 41 -9.186 6.937 -7.664 1.00 0.00 H new ATOM 608 N MET A 42 -9.435 3.645 -4.162 1.00 0.00 N ATOM 609 CA MET A 42 -10.194 2.718 -3.325 1.00 0.00 C ATOM 610 C MET A 42 -11.037 1.739 -4.157 1.00 0.00 C ATOM 611 O MET A 42 -11.308 0.630 -3.697 1.00 0.00 O ATOM 612 CB MET A 42 -11.059 3.488 -2.307 1.00 0.00 C ATOM 613 CG MET A 42 -12.164 4.368 -2.917 1.00 0.00 C ATOM 614 SD MET A 42 -11.587 5.837 -3.816 1.00 0.00 S ATOM 615 CE MET A 42 -13.156 6.414 -4.509 1.00 0.00 C ATOM 0 H MET A 42 -9.597 4.620 -3.911 1.00 0.00 H new ATOM 0 HA MET A 42 -9.475 2.113 -2.772 1.00 0.00 H new ATOM 0 HB2 MET A 42 -11.522 2.769 -1.631 1.00 0.00 H new ATOM 0 HB3 MET A 42 -10.406 4.119 -1.704 1.00 0.00 H new ATOM 0 HG2 MET A 42 -12.757 3.757 -3.597 1.00 0.00 H new ATOM 0 HG3 MET A 42 -12.830 4.691 -2.117 1.00 0.00 H new ATOM 0 HE1 MET A 42 -12.985 7.316 -5.096 1.00 0.00 H new ATOM 0 HE2 MET A 42 -13.578 5.639 -5.149 1.00 0.00 H new ATOM 0 HE3 MET A 42 -13.852 6.634 -3.700 1.00 0.00 H new ATOM 625 N ASP A 43 -11.433 2.138 -5.369 1.00 0.00 N ATOM 626 CA ASP A 43 -12.212 1.328 -6.301 1.00 0.00 C ATOM 627 C ASP A 43 -11.367 0.128 -6.713 1.00 0.00 C ATOM 628 O ASP A 43 -11.829 -1.011 -6.690 1.00 0.00 O ATOM 629 CB ASP A 43 -12.513 2.115 -7.584 1.00 0.00 C ATOM 630 CG ASP A 43 -13.679 3.090 -7.534 1.00 0.00 C ATOM 631 OD1 ASP A 43 -13.869 3.759 -8.575 1.00 0.00 O ATOM 632 OD2 ASP A 43 -14.395 3.170 -6.509 1.00 0.00 O ATOM 0 H ASP A 43 -11.212 3.063 -5.737 1.00 0.00 H new ATOM 0 HA ASP A 43 -13.142 1.036 -5.813 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.617 2.671 -7.859 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.703 1.400 -8.384 1.00 0.00 H new ATOM 637 N ASP A 44 -10.119 0.389 -7.113 1.00 0.00 N ATOM 638 CA ASP A 44 -9.181 -0.637 -7.535 1.00 0.00 C ATOM 639 C ASP A 44 -8.928 -1.564 -6.362 1.00 0.00 C ATOM 640 O ASP A 44 -9.002 -2.780 -6.528 1.00 0.00 O ATOM 641 CB ASP A 44 -7.884 -0.047 -8.097 1.00 0.00 C ATOM 642 CG ASP A 44 -8.066 0.255 -9.576 1.00 0.00 C ATOM 643 OD1 ASP A 44 -8.225 1.442 -9.940 1.00 0.00 O ATOM 644 OD2 ASP A 44 -8.140 -0.701 -10.379 1.00 0.00 O ATOM 0 H ASP A 44 -9.734 1.333 -7.151 1.00 0.00 H new ATOM 0 HA ASP A 44 -9.616 -1.204 -8.358 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -7.622 0.864 -7.558 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -7.062 -0.748 -7.956 1.00 0.00 H new ATOM 649 N LEU A 45 -8.704 -1.008 -5.168 1.00 0.00 N ATOM 650 CA LEU A 45 -8.475 -1.792 -3.957 1.00 0.00 C ATOM 651 C LEU A 45 -9.658 -2.746 -3.764 1.00 0.00 C ATOM 652 O LEU A 45 -9.470 -3.934 -3.503 1.00 0.00 O ATOM 653 CB LEU A 45 -8.337 -0.874 -2.729 1.00 0.00 C ATOM 654 CG LEU A 45 -6.924 -0.338 -2.458 1.00 0.00 C ATOM 655 CD1 LEU A 45 -6.348 0.547 -3.565 1.00 0.00 C ATOM 656 CD2 LEU A 45 -6.933 0.455 -1.150 1.00 0.00 C ATOM 0 H LEU A 45 -8.677 0.000 -5.017 1.00 0.00 H new ATOM 0 HA LEU A 45 -7.548 -2.356 -4.062 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -9.010 -0.026 -2.854 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -8.674 -1.421 -1.849 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.279 -1.215 -2.405 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.348 0.877 -3.284 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -6.295 -0.021 -4.494 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.990 1.416 -3.707 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.933 0.839 -0.950 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -7.631 1.288 -1.234 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -7.242 -0.196 -0.332 1.00 0.00 H new ATOM 668 N ALA A 46 -10.887 -2.238 -3.882 1.00 0.00 N ATOM 669 CA ALA A 46 -12.083 -3.046 -3.729 1.00 0.00 C ATOM 670 C ALA A 46 -12.120 -4.141 -4.798 1.00 0.00 C ATOM 671 O ALA A 46 -12.387 -5.295 -4.459 1.00 0.00 O ATOM 672 CB ALA A 46 -13.326 -2.157 -3.794 1.00 0.00 C ATOM 0 H ALA A 46 -11.073 -1.256 -4.086 1.00 0.00 H new ATOM 0 HA ALA A 46 -12.068 -3.533 -2.754 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -14.219 -2.771 -3.678 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -13.287 -1.418 -2.993 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.359 -1.647 -4.757 1.00 0.00 H new ATOM 678 N SER A 47 -11.838 -3.818 -6.064 1.00 0.00 N ATOM 679 CA SER A 47 -11.842 -4.794 -7.151 1.00 0.00 C ATOM 680 C SER A 47 -10.803 -5.889 -6.933 1.00 0.00 C ATOM 681 O SER A 47 -11.021 -7.048 -7.297 1.00 0.00 O ATOM 682 CB SER A 47 -11.643 -4.085 -8.489 1.00 0.00 C ATOM 683 OG SER A 47 -10.329 -3.595 -8.679 1.00 0.00 O ATOM 0 H SER A 47 -11.601 -2.871 -6.361 1.00 0.00 H new ATOM 0 HA SER A 47 -12.813 -5.288 -7.164 1.00 0.00 H new ATOM 0 HB2 SER A 47 -11.885 -4.776 -9.297 1.00 0.00 H new ATOM 0 HB3 SER A 47 -12.345 -3.255 -8.559 1.00 0.00 H new ATOM 0 HG SER A 47 -9.957 -3.313 -7.817 1.00 0.00 H new ATOM 689 N LEU A 48 -9.682 -5.537 -6.300 1.00 0.00 N ATOM 690 CA LEU A 48 -8.575 -6.422 -5.980 1.00 0.00 C ATOM 691 C LEU A 48 -8.920 -7.329 -4.788 1.00 0.00 C ATOM 692 O LEU A 48 -8.047 -8.044 -4.296 1.00 0.00 O ATOM 693 CB LEU A 48 -7.292 -5.594 -5.785 1.00 0.00 C ATOM 694 CG LEU A 48 -6.722 -5.048 -7.115 1.00 0.00 C ATOM 695 CD1 LEU A 48 -5.698 -3.943 -6.844 1.00 0.00 C ATOM 696 CD2 LEU A 48 -6.050 -6.152 -7.946 1.00 0.00 C ATOM 0 H LEU A 48 -9.520 -4.581 -5.984 1.00 0.00 H new ATOM 0 HA LEU A 48 -8.388 -7.101 -6.812 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.502 -4.760 -5.116 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.537 -6.211 -5.298 1.00 0.00 H new ATOM 0 HG LEU A 48 -7.564 -4.649 -7.681 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.307 -3.570 -7.790 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.177 -3.127 -6.303 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.880 -4.344 -6.246 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -5.663 -5.726 -8.872 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.229 -6.588 -7.376 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.780 -6.927 -8.180 1.00 0.00 H new ATOM 708 N LYS A 49 -10.197 -7.373 -4.379 1.00 0.00 N ATOM 709 CA LYS A 49 -10.785 -8.164 -3.300 1.00 0.00 C ATOM 710 C LYS A 49 -10.338 -7.717 -1.908 1.00 0.00 C ATOM 711 O LYS A 49 -10.421 -8.507 -0.959 1.00 0.00 O ATOM 712 CB LYS A 49 -10.579 -9.678 -3.524 1.00 0.00 C ATOM 713 CG LYS A 49 -10.950 -10.233 -4.911 1.00 0.00 C ATOM 714 CD LYS A 49 -9.805 -10.217 -5.950 1.00 0.00 C ATOM 715 CE LYS A 49 -10.025 -11.134 -7.160 1.00 0.00 C ATOM 716 NZ LYS A 49 -10.177 -12.549 -6.771 1.00 0.00 N ATOM 0 H LYS A 49 -10.905 -6.802 -4.841 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.858 -7.974 -3.335 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -9.531 -9.909 -3.335 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -11.163 -10.214 -2.776 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -11.299 -11.259 -4.793 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -11.786 -9.655 -5.305 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -9.669 -9.196 -6.305 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -8.879 -10.508 -5.454 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -10.914 -10.811 -7.701 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -9.183 -11.036 -7.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -10.035 -13.155 -7.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -9.471 -12.787 -6.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -11.132 -12.703 -6.389 1.00 0.00 H new ATOM 730 N ILE A 50 -9.844 -6.488 -1.759 1.00 0.00 N ATOM 731 CA ILE A 50 -9.391 -5.994 -0.468 1.00 0.00 C ATOM 732 C ILE A 50 -10.616 -5.612 0.389 1.00 0.00 C ATOM 733 O ILE A 50 -11.417 -4.775 -0.044 1.00 0.00 O ATOM 734 CB ILE A 50 -8.407 -4.822 -0.652 1.00 0.00 C ATOM 735 CG1 ILE A 50 -7.245 -5.120 -1.635 1.00 0.00 C ATOM 736 CG2 ILE A 50 -7.813 -4.485 0.715 1.00 0.00 C ATOM 737 CD1 ILE A 50 -6.256 -6.194 -1.166 1.00 0.00 C ATOM 0 H ILE A 50 -9.749 -5.818 -2.522 1.00 0.00 H new ATOM 0 HA ILE A 50 -8.845 -6.776 0.060 1.00 0.00 H new ATOM 0 HB ILE A 50 -8.972 -3.995 -1.082 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -7.668 -5.430 -2.590 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -6.696 -4.196 -1.815 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -7.112 -3.657 0.613 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -8.613 -4.201 1.399 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -7.290 -5.356 1.109 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -5.482 -6.330 -1.921 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -5.797 -5.882 -0.228 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -6.785 -7.135 -1.015 1.00 0.00 H new ATOM 749 N PRO A 51 -10.771 -6.166 1.611 1.00 0.00 N ATOM 750 CA PRO A 51 -11.902 -5.861 2.483 1.00 0.00 C ATOM 751 C PRO A 51 -11.852 -4.400 2.945 1.00 0.00 C ATOM 752 O PRO A 51 -10.815 -3.936 3.420 1.00 0.00 O ATOM 753 CB PRO A 51 -11.811 -6.852 3.650 1.00 0.00 C ATOM 754 CG PRO A 51 -10.331 -7.214 3.703 1.00 0.00 C ATOM 755 CD PRO A 51 -9.903 -7.153 2.239 1.00 0.00 C ATOM 0 HA PRO A 51 -12.858 -5.969 1.970 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.147 -6.402 4.584 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.432 -7.731 3.478 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -9.767 -6.512 4.317 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.174 -8.206 4.127 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.855 -6.865 2.150 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -10.008 -8.127 1.760 1.00 0.00 H new ATOM 763 N GLU A 52 -12.996 -3.711 2.906 1.00 0.00 N ATOM 764 CA GLU A 52 -13.177 -2.301 3.262 1.00 0.00 C ATOM 765 C GLU A 52 -12.437 -1.800 4.511 1.00 0.00 C ATOM 766 O GLU A 52 -11.727 -0.792 4.427 1.00 0.00 O ATOM 767 CB GLU A 52 -14.674 -1.934 3.308 1.00 0.00 C ATOM 768 CG GLU A 52 -15.422 -2.425 4.558 1.00 0.00 C ATOM 769 CD GLU A 52 -16.874 -1.967 4.582 1.00 0.00 C ATOM 770 OE1 GLU A 52 -17.726 -2.698 4.028 1.00 0.00 O ATOM 771 OE2 GLU A 52 -17.122 -0.896 5.185 1.00 0.00 O ATOM 0 H GLU A 52 -13.869 -4.146 2.609 1.00 0.00 H new ATOM 0 HA GLU A 52 -12.684 -1.764 2.452 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -14.770 -0.850 3.248 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -15.162 -2.347 2.425 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -15.387 -3.514 4.595 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -14.913 -2.059 5.450 1.00 0.00 H new ATOM 778 N GLN A 53 -12.560 -2.497 5.644 1.00 0.00 N ATOM 779 CA GLN A 53 -11.950 -2.117 6.916 1.00 0.00 C ATOM 780 C GLN A 53 -10.443 -1.932 6.777 1.00 0.00 C ATOM 781 O GLN A 53 -9.889 -0.975 7.324 1.00 0.00 O ATOM 782 CB GLN A 53 -12.288 -3.166 7.989 1.00 0.00 C ATOM 783 CG GLN A 53 -13.718 -3.034 8.537 1.00 0.00 C ATOM 784 CD GLN A 53 -13.961 -3.977 9.720 1.00 0.00 C ATOM 785 OE1 GLN A 53 -13.319 -3.876 10.764 1.00 0.00 O ATOM 786 NE2 GLN A 53 -14.890 -4.912 9.613 1.00 0.00 N ATOM 0 H GLN A 53 -13.099 -3.361 5.701 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.361 -1.156 7.225 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -12.158 -4.163 7.567 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -11.580 -3.074 8.813 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -13.894 -2.005 8.850 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -14.433 -3.253 7.744 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -15.426 -5.002 8.750 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -15.070 -5.544 10.393 1.00 0.00 H new ATOM 795 N PHE A 54 -9.776 -2.825 6.054 1.00 0.00 N ATOM 796 CA PHE A 54 -8.343 -2.740 5.845 1.00 0.00 C ATOM 797 C PHE A 54 -8.021 -1.846 4.652 1.00 0.00 C ATOM 798 O PHE A 54 -7.188 -0.957 4.788 1.00 0.00 O ATOM 799 CB PHE A 54 -7.815 -4.157 5.607 1.00 0.00 C ATOM 800 CG PHE A 54 -6.509 -4.221 4.850 1.00 0.00 C ATOM 801 CD1 PHE A 54 -6.481 -4.867 3.607 1.00 0.00 C ATOM 802 CD2 PHE A 54 -5.354 -3.577 5.331 1.00 0.00 C ATOM 803 CE1 PHE A 54 -5.292 -4.901 2.862 1.00 0.00 C ATOM 804 CE2 PHE A 54 -4.172 -3.587 4.575 1.00 0.00 C ATOM 805 CZ PHE A 54 -4.148 -4.251 3.338 1.00 0.00 C ATOM 0 H PHE A 54 -10.216 -3.625 5.599 1.00 0.00 H new ATOM 0 HA PHE A 54 -7.866 -2.300 6.721 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -7.686 -4.650 6.571 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -8.567 -4.724 5.058 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -7.373 -5.338 3.223 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -5.377 -3.073 6.286 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -5.260 -5.429 1.921 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -3.287 -3.088 4.942 1.00 0.00 H new ATOM 0 HZ PHE A 54 -3.242 -4.260 2.751 1.00 0.00 H new ATOM 815 N ARG A 55 -8.729 -1.988 3.527 1.00 0.00 N ATOM 816 CA ARG A 55 -8.485 -1.213 2.310 1.00 0.00 C ATOM 817 C ARG A 55 -8.419 0.292 2.560 1.00 0.00 C ATOM 818 O ARG A 55 -7.485 0.946 2.098 1.00 0.00 O ATOM 819 CB ARG A 55 -9.463 -1.637 1.192 1.00 0.00 C ATOM 820 CG ARG A 55 -10.602 -0.652 0.890 1.00 0.00 C ATOM 821 CD ARG A 55 -11.625 -1.211 -0.100 1.00 0.00 C ATOM 822 NE ARG A 55 -12.855 -0.408 -0.037 1.00 0.00 N ATOM 823 CZ ARG A 55 -14.113 -0.840 -0.149 1.00 0.00 C ATOM 824 NH1 ARG A 55 -14.389 -2.107 -0.447 1.00 0.00 N ATOM 825 NH2 ARG A 55 -15.107 0.010 0.073 1.00 0.00 N ATOM 0 H ARG A 55 -9.497 -2.653 3.437 1.00 0.00 H new ATOM 0 HA ARG A 55 -7.484 -1.453 1.951 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -8.892 -1.795 0.277 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -9.901 -2.597 1.464 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -11.108 -0.393 1.820 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.181 0.270 0.488 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.217 -1.193 -1.111 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.845 -2.252 0.136 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.733 0.594 0.109 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.631 -2.773 -0.596 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -15.359 -2.412 -0.527 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.904 0.977 0.325 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -16.074 -0.304 -0.008 1.00 0.00 H new ATOM 839 N HIS A 56 -9.379 0.855 3.291 1.00 0.00 N ATOM 840 CA HIS A 56 -9.366 2.287 3.545 1.00 0.00 C ATOM 841 C HIS A 56 -8.201 2.680 4.457 1.00 0.00 C ATOM 842 O HIS A 56 -7.777 3.829 4.409 1.00 0.00 O ATOM 843 CB HIS A 56 -10.742 2.759 4.032 1.00 0.00 C ATOM 844 CG HIS A 56 -11.743 2.776 2.897 1.00 0.00 C ATOM 845 ND1 HIS A 56 -11.820 3.733 1.909 1.00 0.00 N ATOM 846 CD2 HIS A 56 -12.683 1.822 2.611 1.00 0.00 C ATOM 847 CE1 HIS A 56 -12.794 3.370 1.057 1.00 0.00 C ATOM 848 NE2 HIS A 56 -13.320 2.182 1.416 1.00 0.00 N ATOM 0 H HIS A 56 -10.160 0.350 3.709 1.00 0.00 H new ATOM 0 HA HIS A 56 -9.183 2.818 2.611 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -11.097 2.100 4.825 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -10.657 3.757 4.461 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -11.240 4.569 1.837 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -12.896 0.945 3.204 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -13.111 3.950 0.203 1.00 0.00 H new ATOM 856 N ALA A 57 -7.681 1.780 5.299 1.00 0.00 N ATOM 857 CA ALA A 57 -6.568 2.080 6.185 1.00 0.00 C ATOM 858 C ALA A 57 -5.269 2.172 5.395 1.00 0.00 C ATOM 859 O ALA A 57 -4.517 3.123 5.606 1.00 0.00 O ATOM 860 CB ALA A 57 -6.481 1.045 7.298 1.00 0.00 C ATOM 0 H ALA A 57 -8.026 0.823 5.380 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.738 3.050 6.651 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.643 1.284 7.952 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -7.406 1.053 7.875 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -6.332 0.056 6.864 1.00 0.00 H new ATOM 866 N ILE A 58 -4.982 1.210 4.505 1.00 0.00 N ATOM 867 CA ILE A 58 -3.771 1.258 3.703 1.00 0.00 C ATOM 868 C ILE A 58 -3.828 2.504 2.837 1.00 0.00 C ATOM 869 O ILE A 58 -2.875 3.283 2.838 1.00 0.00 O ATOM 870 CB ILE A 58 -3.561 -0.029 2.873 1.00 0.00 C ATOM 871 CG1 ILE A 58 -2.675 0.170 1.623 1.00 0.00 C ATOM 872 CG2 ILE A 58 -4.812 -0.751 2.361 1.00 0.00 C ATOM 873 CD1 ILE A 58 -1.316 0.831 1.882 1.00 0.00 C ATOM 0 H ILE A 58 -5.574 0.398 4.330 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.902 1.311 4.359 1.00 0.00 H new ATOM 0 HB ILE A 58 -3.085 -0.646 3.635 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.505 -0.802 1.160 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.224 0.776 0.902 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -4.516 -1.635 1.796 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -5.431 -1.051 3.207 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -5.380 -0.081 1.716 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.772 0.925 0.942 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.469 1.820 2.313 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -0.740 0.218 2.575 1.00 0.00 H new ATOM 885 N TRP A 59 -4.945 2.684 2.131 1.00 0.00 N ATOM 886 CA TRP A 59 -5.124 3.824 1.256 1.00 0.00 C ATOM 887 C TRP A 59 -4.889 5.113 2.030 1.00 0.00 C ATOM 888 O TRP A 59 -4.048 5.912 1.626 1.00 0.00 O ATOM 889 CB TRP A 59 -6.474 3.777 0.547 1.00 0.00 C ATOM 890 CG TRP A 59 -6.421 4.421 -0.795 1.00 0.00 C ATOM 891 CD1 TRP A 59 -5.759 3.928 -1.866 1.00 0.00 C ATOM 892 CD2 TRP A 59 -6.972 5.703 -1.215 1.00 0.00 C ATOM 893 NE1 TRP A 59 -5.883 4.810 -2.915 1.00 0.00 N ATOM 894 CE2 TRP A 59 -6.639 5.912 -2.583 1.00 0.00 C ATOM 895 CE3 TRP A 59 -7.697 6.722 -0.569 1.00 0.00 C ATOM 896 CZ2 TRP A 59 -7.040 7.058 -3.285 1.00 0.00 C ATOM 897 CZ3 TRP A 59 -8.111 7.873 -1.262 1.00 0.00 C ATOM 898 CH2 TRP A 59 -7.788 8.041 -2.619 1.00 0.00 C ATOM 0 H TRP A 59 -5.740 2.045 2.155 1.00 0.00 H new ATOM 0 HA TRP A 59 -4.379 3.788 0.461 1.00 0.00 H new ATOM 0 HB2 TRP A 59 -6.791 2.740 0.439 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -7.223 4.277 1.160 1.00 0.00 H new ATOM 0 HD1 TRP A 59 -5.220 2.993 -1.894 1.00 0.00 H new ATOM 0 HE1 TRP A 59 -5.463 4.664 -3.833 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -7.940 6.618 0.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -6.776 7.182 -4.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -8.681 8.633 -0.748 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -8.114 8.924 -3.148 1.00 0.00 H new ATOM 909 N LYS A 60 -5.559 5.286 3.174 1.00 0.00 N ATOM 910 CA LYS A 60 -5.380 6.473 3.994 1.00 0.00 C ATOM 911 C LYS A 60 -3.912 6.616 4.392 1.00 0.00 C ATOM 912 O LYS A 60 -3.402 7.723 4.349 1.00 0.00 O ATOM 913 CB LYS A 60 -6.317 6.409 5.217 1.00 0.00 C ATOM 914 CG LYS A 60 -6.333 7.670 6.093 1.00 0.00 C ATOM 915 CD LYS A 60 -6.882 8.877 5.326 1.00 0.00 C ATOM 916 CE LYS A 60 -6.887 10.145 6.181 1.00 0.00 C ATOM 917 NZ LYS A 60 -8.013 10.157 7.133 1.00 0.00 N ATOM 0 H LYS A 60 -6.229 4.614 3.547 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.648 7.363 3.424 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.331 6.215 4.868 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -6.025 5.560 5.835 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -6.943 7.492 6.979 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -5.323 7.887 6.440 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -6.279 9.044 4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -7.896 8.662 4.990 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -5.947 10.219 6.728 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -6.948 11.020 5.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -7.983 11.032 7.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -8.911 10.112 6.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -7.940 9.336 7.767 1.00 0.00 H new ATOM 931 N GLY A 61 -3.215 5.528 4.725 1.00 0.00 N ATOM 932 CA GLY A 61 -1.819 5.569 5.125 1.00 0.00 C ATOM 933 C GLY A 61 -0.900 6.119 4.049 1.00 0.00 C ATOM 934 O GLY A 61 -0.092 7.005 4.326 1.00 0.00 O ATOM 0 H GLY A 61 -3.613 4.589 4.723 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.723 6.181 6.022 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.495 4.563 5.390 1.00 0.00 H new ATOM 938 N ILE A 62 -0.988 5.601 2.825 1.00 0.00 N ATOM 939 CA ILE A 62 -0.117 6.081 1.756 1.00 0.00 C ATOM 940 C ILE A 62 -0.497 7.474 1.304 1.00 0.00 C ATOM 941 O ILE A 62 0.384 8.300 1.087 1.00 0.00 O ATOM 942 CB ILE A 62 -0.046 5.068 0.617 1.00 0.00 C ATOM 943 CG1 ILE A 62 1.060 5.389 -0.414 1.00 0.00 C ATOM 944 CG2 ILE A 62 -1.372 4.817 -0.118 1.00 0.00 C ATOM 945 CD1 ILE A 62 2.476 5.482 0.163 1.00 0.00 C ATOM 0 H ILE A 62 -1.639 4.865 2.553 1.00 0.00 H new ATOM 0 HA ILE A 62 0.895 6.172 2.151 1.00 0.00 H new ATOM 0 HB ILE A 62 0.207 4.144 1.137 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.049 4.621 -1.187 1.00 0.00 H new ATOM 0 HG13 ILE A 62 0.819 6.334 -0.900 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -1.217 4.083 -0.908 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -2.113 4.440 0.587 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -1.728 5.750 -0.554 1.00 0.00 H new ATOM 0 HD11 ILE A 62 3.181 5.710 -0.637 1.00 0.00 H new ATOM 0 HD12 ILE A 62 2.512 6.271 0.914 1.00 0.00 H new ATOM 0 HD13 ILE A 62 2.745 4.531 0.623 1.00 0.00 H new ATOM 957 N LEU A 63 -1.798 7.741 1.195 1.00 0.00 N ATOM 958 CA LEU A 63 -2.280 9.054 0.794 1.00 0.00 C ATOM 959 C LEU A 63 -1.831 10.079 1.834 1.00 0.00 C ATOM 960 O LEU A 63 -1.600 11.238 1.497 1.00 0.00 O ATOM 961 CB LEU A 63 -3.814 9.053 0.682 1.00 0.00 C ATOM 962 CG LEU A 63 -4.381 8.726 -0.711 1.00 0.00 C ATOM 963 CD1 LEU A 63 -4.238 9.934 -1.631 1.00 0.00 C ATOM 964 CD2 LEU A 63 -3.767 7.506 -1.403 1.00 0.00 C ATOM 0 H LEU A 63 -2.535 7.061 1.380 1.00 0.00 H new ATOM 0 HA LEU A 63 -1.869 9.310 -0.182 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -4.212 8.330 1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -4.183 10.034 0.983 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.426 8.475 -0.529 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -4.642 9.692 -2.614 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -4.785 10.778 -1.211 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -3.184 10.196 -1.726 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -4.237 7.365 -2.376 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -2.697 7.664 -1.536 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -3.929 6.620 -0.790 1.00 0.00 H new ATOM 976 N ASP A 64 -1.743 9.653 3.092 1.00 0.00 N ATOM 977 CA ASP A 64 -1.334 10.520 4.200 1.00 0.00 C ATOM 978 C ASP A 64 0.163 10.783 4.107 1.00 0.00 C ATOM 979 O ASP A 64 0.615 11.907 4.323 1.00 0.00 O ATOM 980 CB ASP A 64 -1.657 9.914 5.582 1.00 0.00 C ATOM 981 CG ASP A 64 -3.093 10.122 6.069 1.00 0.00 C ATOM 982 OD1 ASP A 64 -3.355 9.755 7.242 1.00 0.00 O ATOM 983 OD2 ASP A 64 -3.948 10.685 5.351 1.00 0.00 O ATOM 0 H ASP A 64 -1.953 8.696 3.375 1.00 0.00 H new ATOM 0 HA ASP A 64 -1.899 11.448 4.111 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -1.454 8.844 5.547 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -0.976 10.344 6.317 1.00 0.00 H new ATOM 988 N HIS A 65 0.928 9.742 3.779 1.00 0.00 N ATOM 989 CA HIS A 65 2.371 9.810 3.646 1.00 0.00 C ATOM 990 C HIS A 65 2.702 10.798 2.540 1.00 0.00 C ATOM 991 O HIS A 65 3.394 11.782 2.799 1.00 0.00 O ATOM 992 CB HIS A 65 2.964 8.419 3.364 1.00 0.00 C ATOM 993 CG HIS A 65 4.443 8.477 3.068 1.00 0.00 C ATOM 994 ND1 HIS A 65 5.404 9.085 3.845 1.00 0.00 N ATOM 995 CD2 HIS A 65 5.052 8.049 1.918 1.00 0.00 C ATOM 996 CE1 HIS A 65 6.570 9.018 3.181 1.00 0.00 C ATOM 997 NE2 HIS A 65 6.412 8.378 2.006 1.00 0.00 N ATOM 0 H HIS A 65 0.548 8.813 3.596 1.00 0.00 H new ATOM 0 HA HIS A 65 2.817 10.153 4.580 1.00 0.00 H new ATOM 0 HB2 HIS A 65 2.793 7.772 4.224 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.444 7.969 2.518 1.00 0.00 H new ATOM 0 HD2 HIS A 65 4.571 7.548 1.091 1.00 0.00 H new ATOM 0 HE1 HIS A 65 7.505 9.422 3.540 1.00 0.00 H new ATOM 0 HE2 HIS A 65 7.137 8.174 1.318 1.00 0.00 H new ATOM 1005 N ARG A 66 2.176 10.564 1.333 1.00 0.00 N ATOM 1006 CA ARG A 66 2.412 11.445 0.195 1.00 0.00 C ATOM 1007 C ARG A 66 1.764 12.805 0.414 1.00 0.00 C ATOM 1008 O ARG A 66 2.182 13.754 -0.233 1.00 0.00 O ATOM 1009 CB ARG A 66 2.000 10.777 -1.125 1.00 0.00 C ATOM 1010 CG ARG A 66 0.490 10.571 -1.301 1.00 0.00 C ATOM 1011 CD ARG A 66 -0.300 11.773 -1.833 1.00 0.00 C ATOM 1012 NE ARG A 66 -0.017 12.059 -3.247 1.00 0.00 N ATOM 1013 CZ ARG A 66 -0.890 12.611 -4.096 1.00 0.00 C ATOM 1014 NH1 ARG A 66 -2.005 13.159 -3.627 1.00 0.00 N ATOM 1015 NH2 ARG A 66 -0.652 12.582 -5.398 1.00 0.00 N ATOM 0 H ARG A 66 1.580 9.764 1.123 1.00 0.00 H new ATOM 0 HA ARG A 66 3.484 11.627 0.114 1.00 0.00 H new ATOM 0 HB2 ARG A 66 2.368 11.383 -1.953 1.00 0.00 H new ATOM 0 HB3 ARG A 66 2.495 9.808 -1.195 1.00 0.00 H new ATOM 0 HG2 ARG A 66 0.336 9.732 -1.980 1.00 0.00 H new ATOM 0 HG3 ARG A 66 0.069 10.284 -0.338 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -1.367 11.584 -1.712 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -0.062 12.652 -1.234 1.00 0.00 H new ATOM 0 HE ARG A 66 0.908 11.820 -3.605 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -2.191 13.157 -2.624 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -2.675 13.582 -4.270 1.00 0.00 H new ATOM 0 HH21 ARG A 66 0.196 12.139 -5.752 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -1.317 13.002 -6.047 1.00 0.00 H new ATOM 1029 N GLN A 67 0.727 12.932 1.255 1.00 0.00 N ATOM 1030 CA GLN A 67 0.147 14.251 1.497 1.00 0.00 C ATOM 1031 C GLN A 67 1.175 15.111 2.243 1.00 0.00 C ATOM 1032 O GLN A 67 1.324 16.298 1.942 1.00 0.00 O ATOM 1033 CB GLN A 67 -1.159 14.104 2.293 1.00 0.00 C ATOM 1034 CG GLN A 67 -1.655 15.350 3.037 1.00 0.00 C ATOM 1035 CD GLN A 67 -2.989 15.121 3.753 1.00 0.00 C ATOM 1036 OE1 GLN A 67 -3.790 14.249 3.414 1.00 0.00 O ATOM 1037 NE2 GLN A 67 -3.247 15.896 4.791 1.00 0.00 N ATOM 0 H GLN A 67 0.288 12.163 1.761 1.00 0.00 H new ATOM 0 HA GLN A 67 -0.097 14.743 0.555 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -1.942 13.783 1.606 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.026 13.303 3.021 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.904 15.655 3.766 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -1.764 16.171 2.329 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -2.580 16.617 5.068 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -4.113 15.774 5.316 1.00 0.00 H new ATOM 1046 N LEU A 68 1.851 14.531 3.237 1.00 0.00 N ATOM 1047 CA LEU A 68 2.841 15.227 4.043 1.00 0.00 C ATOM 1048 C LEU A 68 4.153 15.400 3.279 1.00 0.00 C ATOM 1049 O LEU A 68 4.607 16.532 3.091 1.00 0.00 O ATOM 1050 CB LEU A 68 3.054 14.449 5.353 1.00 0.00 C ATOM 1051 CG LEU A 68 1.816 14.439 6.271 1.00 0.00 C ATOM 1052 CD1 LEU A 68 1.990 13.346 7.327 1.00 0.00 C ATOM 1053 CD2 LEU A 68 1.586 15.789 6.961 1.00 0.00 C ATOM 0 H LEU A 68 1.721 13.555 3.503 1.00 0.00 H new ATOM 0 HA LEU A 68 2.478 16.228 4.276 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.328 13.421 5.115 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.894 14.886 5.893 1.00 0.00 H new ATOM 0 HG LEU A 68 0.942 14.243 5.650 1.00 0.00 H new ATOM 0 HD11 LEU A 68 1.119 13.331 7.982 1.00 0.00 H new ATOM 0 HD12 LEU A 68 2.092 12.378 6.836 1.00 0.00 H new ATOM 0 HD13 LEU A 68 2.884 13.549 7.917 1.00 0.00 H new ATOM 0 HD21 LEU A 68 0.702 15.727 7.596 1.00 0.00 H new ATOM 0 HD22 LEU A 68 2.454 16.038 7.571 1.00 0.00 H new ATOM 0 HD23 LEU A 68 1.438 16.562 6.207 1.00 0.00 H new