USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=19 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 42 MET CE :methyl -126:sc= 0 (180deg=-0.064) USER MOD Set 1.2: A 56 HIS : no HE2:sc= 0.515 K(o=0.51,f=-2.2!) USER MOD Set 2.1: A 19 CYS SG : rot 140:sc= -0.864 USER MOD Set 2.2: A 22 CYS SG : rot -162:sc= 0.226 USER MOD Set 3.1: A 9 SER OG : rot 69:sc= 0.923 USER MOD Set 3.2: A 32 THR OG1 : rot -88:sc= 0.141 USER MOD Single : A 12 SER OG : 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= 0.0195 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -79:sc= 0.205 USER MOD Single : A 28 THR OG1 : rot 99:sc=0.000946 USER MOD Single : A 29 GLN : amide:sc= -0.0966 X(o=-0.097,f=-0.31) USER MOD Single : A 33 THR OG1 : rot 130:sc= 0.187 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN :FLIP amide:sc= -0.994 F(o=-1.7,f=-0.99) USER MOD Single : A 39 HIS : no HD1:sc=-0.00325 X(o=-0.0032,f=0) 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 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -132:sc= 0.478 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 K(o=0,f=-0.61) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 96 N SER A 9 8.522 -1.780 -2.167 1.00 0.00 N ATOM 97 CA SER A 9 7.417 -2.727 -2.148 1.00 0.00 C ATOM 98 C SER A 9 6.694 -2.484 -0.815 1.00 0.00 C ATOM 99 O SER A 9 7.323 -2.098 0.174 1.00 0.00 O ATOM 100 CB SER A 9 7.952 -4.146 -2.390 1.00 0.00 C ATOM 101 OG SER A 9 6.931 -5.130 -2.403 1.00 0.00 O ATOM 0 HA SER A 9 6.687 -2.595 -2.947 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.484 -4.170 -3.341 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.676 -4.392 -1.613 1.00 0.00 H new ATOM 0 HG SER A 9 6.372 -5.011 -3.199 1.00 0.00 H new ATOM 107 N ILE A 10 5.370 -2.683 -0.789 1.00 0.00 N ATOM 108 CA ILE A 10 4.482 -2.473 0.364 1.00 0.00 C ATOM 109 C ILE A 10 4.969 -3.206 1.599 1.00 0.00 C ATOM 110 O ILE A 10 4.591 -2.826 2.699 1.00 0.00 O ATOM 111 CB ILE A 10 3.005 -2.806 0.027 1.00 0.00 C ATOM 112 CG1 ILE A 10 2.523 -1.924 -1.127 1.00 0.00 C ATOM 113 CG2 ILE A 10 2.044 -2.654 1.216 1.00 0.00 C ATOM 114 CD1 ILE A 10 1.170 -2.386 -1.666 1.00 0.00 C ATOM 0 H ILE A 10 4.863 -3.011 -1.611 1.00 0.00 H new ATOM 0 HA ILE A 10 4.516 -1.410 0.601 1.00 0.00 H new ATOM 0 HB ILE A 10 2.991 -3.859 -0.254 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.446 -0.891 -0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.260 -1.941 -1.930 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.031 -2.905 0.900 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.350 -3.325 2.019 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.068 -1.625 1.574 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.862 -1.734 -2.484 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.254 -3.410 -2.030 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.427 -2.344 -0.869 1.00 0.00 H new ATOM 126 N VAL A 11 5.807 -4.224 1.445 1.00 0.00 N ATOM 127 CA VAL A 11 6.339 -4.963 2.578 1.00 0.00 C ATOM 128 C VAL A 11 6.921 -4.022 3.642 1.00 0.00 C ATOM 129 O VAL A 11 6.593 -4.157 4.820 1.00 0.00 O ATOM 130 CB VAL A 11 7.376 -5.988 2.102 1.00 0.00 C ATOM 131 CG1 VAL A 11 6.678 -7.127 1.348 1.00 0.00 C ATOM 132 CG2 VAL A 11 8.476 -5.444 1.177 1.00 0.00 C ATOM 0 H VAL A 11 6.134 -4.557 0.538 1.00 0.00 H new ATOM 0 HA VAL A 11 5.518 -5.503 3.050 1.00 0.00 H new ATOM 0 HB VAL A 11 7.863 -6.316 3.020 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.421 -7.851 1.013 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.965 -7.619 2.010 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.151 -6.722 0.484 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.153 -6.253 0.902 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.022 -5.029 0.277 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.034 -4.664 1.695 1.00 0.00 H new ATOM 142 N SER A 12 7.739 -3.049 3.228 1.00 0.00 N ATOM 143 CA SER A 12 8.352 -2.109 4.161 1.00 0.00 C ATOM 144 C SER A 12 7.300 -1.134 4.700 1.00 0.00 C ATOM 145 O SER A 12 7.321 -0.778 5.880 1.00 0.00 O ATOM 146 CB SER A 12 9.519 -1.391 3.461 1.00 0.00 C ATOM 147 OG SER A 12 10.123 -0.423 4.301 1.00 0.00 O ATOM 0 H SER A 12 7.990 -2.895 2.251 1.00 0.00 H new ATOM 0 HA SER A 12 8.756 -2.641 5.022 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.266 -2.124 3.156 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.157 -0.909 2.553 1.00 0.00 H new ATOM 0 HG SER A 12 10.860 0.011 3.823 1.00 0.00 H new ATOM 153 N PHE A 13 6.354 -0.713 3.854 1.00 0.00 N ATOM 154 CA PHE A 13 5.328 0.230 4.279 1.00 0.00 C ATOM 155 C PHE A 13 4.466 -0.407 5.361 1.00 0.00 C ATOM 156 O PHE A 13 4.242 0.170 6.422 1.00 0.00 O ATOM 157 CB PHE A 13 4.494 0.714 3.082 1.00 0.00 C ATOM 158 CG PHE A 13 3.461 1.774 3.430 1.00 0.00 C ATOM 159 CD1 PHE A 13 2.116 1.639 3.021 1.00 0.00 C ATOM 160 CD2 PHE A 13 3.852 2.911 4.166 1.00 0.00 C ATOM 161 CE1 PHE A 13 1.169 2.623 3.369 1.00 0.00 C ATOM 162 CE2 PHE A 13 2.904 3.881 4.523 1.00 0.00 C ATOM 163 CZ PHE A 13 1.570 3.732 4.132 1.00 0.00 C ATOM 0 H PHE A 13 6.282 -1.010 2.881 1.00 0.00 H new ATOM 0 HA PHE A 13 5.804 1.114 4.703 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.166 1.113 2.323 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.985 -0.142 2.639 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.813 0.780 2.441 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.885 3.036 4.456 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.142 2.525 3.051 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.205 4.743 5.100 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.842 4.476 4.419 1.00 0.00 H new ATOM 173 N PHE A 14 3.985 -1.623 5.116 1.00 0.00 N ATOM 174 CA PHE A 14 3.156 -2.346 6.056 1.00 0.00 C ATOM 175 C PHE A 14 3.918 -2.612 7.335 1.00 0.00 C ATOM 176 O PHE A 14 3.329 -2.444 8.402 1.00 0.00 O ATOM 177 CB PHE A 14 2.610 -3.627 5.427 1.00 0.00 C ATOM 178 CG PHE A 14 1.323 -3.444 4.643 1.00 0.00 C ATOM 179 CD1 PHE A 14 0.522 -4.571 4.396 1.00 0.00 C ATOM 180 CD2 PHE A 14 0.913 -2.185 4.152 1.00 0.00 C ATOM 181 CE1 PHE A 14 -0.664 -4.459 3.661 1.00 0.00 C ATOM 182 CE2 PHE A 14 -0.284 -2.065 3.429 1.00 0.00 C ATOM 183 CZ PHE A 14 -1.073 -3.202 3.190 1.00 0.00 C ATOM 0 H PHE A 14 4.165 -2.132 4.251 1.00 0.00 H new ATOM 0 HA PHE A 14 2.295 -1.730 6.314 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.368 -4.043 4.764 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.439 -4.360 6.216 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.825 -5.535 4.778 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.522 -1.312 4.333 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.261 -5.336 3.457 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.598 -1.101 3.057 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.999 -3.109 2.641 1.00 0.00 H new ATOM 193 N ALA A 15 5.201 -2.971 7.238 1.00 0.00 N ATOM 194 CA ALA A 15 6.017 -3.218 8.413 1.00 0.00 C ATOM 195 C ALA A 15 6.096 -1.943 9.260 1.00 0.00 C ATOM 196 O ALA A 15 6.167 -2.030 10.484 1.00 0.00 O ATOM 197 CB ALA A 15 7.412 -3.701 8.009 1.00 0.00 C ATOM 0 H ALA A 15 5.691 -3.095 6.352 1.00 0.00 H new ATOM 0 HA ALA A 15 5.557 -4.005 9.010 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.008 -3.881 8.904 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.326 -4.626 7.439 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.897 -2.941 7.396 1.00 0.00 H new ATOM 203 N ARG A 16 6.134 -0.752 8.650 1.00 0.00 N ATOM 204 CA ARG A 16 6.195 0.517 9.383 1.00 0.00 C ATOM 205 C ARG A 16 4.846 0.897 9.963 1.00 0.00 C ATOM 206 O ARG A 16 4.808 1.523 11.018 1.00 0.00 O ATOM 207 CB ARG A 16 6.671 1.641 8.463 1.00 0.00 C ATOM 208 CG ARG A 16 8.149 1.510 8.096 1.00 0.00 C ATOM 209 CD ARG A 16 9.090 2.156 9.126 1.00 0.00 C ATOM 210 NE ARG A 16 9.247 1.316 10.323 1.00 0.00 N ATOM 211 CZ ARG A 16 9.622 1.711 11.543 1.00 0.00 C ATOM 212 NH1 ARG A 16 9.923 2.973 11.819 1.00 0.00 N ATOM 213 NH2 ARG A 16 9.701 0.823 12.525 1.00 0.00 N ATOM 0 H ARG A 16 6.123 -0.642 7.636 1.00 0.00 H new ATOM 0 HA ARG A 16 6.901 0.380 10.202 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.072 1.639 7.552 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.505 2.601 8.952 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.400 0.454 7.997 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.317 1.970 7.122 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.066 2.326 8.671 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.698 3.131 9.415 1.00 0.00 H new ATOM 0 HE ARG A 16 9.048 0.322 10.209 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.872 3.681 11.087 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.205 3.235 12.763 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.476 -0.156 12.347 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.987 1.119 13.458 1.00 0.00 H new ATOM 227 N LEU A 17 3.750 0.574 9.281 1.00 0.00 N ATOM 228 CA LEU A 17 2.420 0.890 9.796 1.00 0.00 C ATOM 229 C LEU A 17 2.125 -0.018 10.988 1.00 0.00 C ATOM 230 O LEU A 17 1.774 0.466 12.063 1.00 0.00 O ATOM 231 CB LEU A 17 1.313 0.662 8.753 1.00 0.00 C ATOM 232 CG LEU A 17 1.305 1.604 7.547 1.00 0.00 C ATOM 233 CD1 LEU A 17 0.184 1.198 6.583 1.00 0.00 C ATOM 234 CD2 LEU A 17 1.124 3.076 7.941 1.00 0.00 C ATOM 0 H LEU A 17 3.755 0.098 8.379 1.00 0.00 H new ATOM 0 HA LEU A 17 2.423 1.945 10.071 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.396 -0.361 8.386 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.349 0.743 9.255 1.00 0.00 H new ATOM 0 HG LEU A 17 2.279 1.513 7.067 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.181 1.870 5.725 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.350 0.176 6.242 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.776 1.259 7.095 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.126 3.696 7.044 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.176 3.199 8.464 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.941 3.381 8.595 1.00 0.00 H new ATOM 246 N GLY A 18 2.291 -1.328 10.816 1.00 0.00 N ATOM 247 CA GLY A 18 2.036 -2.343 11.826 1.00 0.00 C ATOM 248 C GLY A 18 1.366 -3.591 11.239 1.00 0.00 C ATOM 249 O GLY A 18 1.081 -4.522 11.993 1.00 0.00 O ATOM 0 H GLY A 18 2.619 -1.722 9.935 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.976 -2.626 12.299 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.400 -1.925 12.606 1.00 0.00 H new ATOM 253 N CYS A 19 1.093 -3.642 9.928 1.00 0.00 N ATOM 254 CA CYS A 19 0.456 -4.815 9.325 1.00 0.00 C ATOM 255 C CYS A 19 1.357 -6.054 9.393 1.00 0.00 C ATOM 256 O CYS A 19 2.587 -5.949 9.480 1.00 0.00 O ATOM 257 CB CYS A 19 0.084 -4.531 7.866 1.00 0.00 C ATOM 258 SG CYS A 19 -1.713 -4.624 7.678 1.00 0.00 S ATOM 0 H CYS A 19 1.302 -2.890 9.271 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.447 -5.021 9.900 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.441 -3.544 7.573 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.568 -5.253 7.208 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.116 -3.676 6.885 1.00 0.00 H new ATOM 264 N SER A 20 0.737 -7.228 9.264 1.00 0.00 N ATOM 265 CA SER A 20 1.417 -8.510 9.284 1.00 0.00 C ATOM 266 C SER A 20 0.788 -9.435 8.252 1.00 0.00 C ATOM 267 O SER A 20 1.219 -9.409 7.104 1.00 0.00 O ATOM 268 CB SER A 20 1.487 -9.059 10.711 1.00 0.00 C ATOM 269 OG SER A 20 0.258 -9.009 11.415 1.00 0.00 O ATOM 0 H SER A 20 -0.272 -7.308 9.141 1.00 0.00 H new ATOM 0 HA SER A 20 2.460 -8.406 8.984 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.829 -10.093 10.674 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.235 -8.495 11.269 1.00 0.00 H new ATOM 0 HG SER A 20 0.381 -9.377 12.315 1.00 0.00 H new ATOM 275 N SER A 21 -0.268 -10.174 8.595 1.00 0.00 N ATOM 276 CA SER A 21 -0.923 -11.094 7.665 1.00 0.00 C ATOM 277 C SER A 21 -1.345 -10.406 6.357 1.00 0.00 C ATOM 278 O SER A 21 -1.315 -11.034 5.305 1.00 0.00 O ATOM 279 CB SER A 21 -2.114 -11.794 8.334 1.00 0.00 C ATOM 280 OG SER A 21 -1.836 -12.128 9.690 1.00 0.00 O ATOM 0 H SER A 21 -0.692 -10.152 9.522 1.00 0.00 H new ATOM 0 HA SER A 21 -0.187 -11.852 7.396 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.988 -11.145 8.291 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.362 -12.699 7.780 1.00 0.00 H new ATOM 0 HG SER A 21 -2.616 -12.570 10.085 1.00 0.00 H new ATOM 286 N CYS A 22 -1.693 -9.111 6.377 1.00 0.00 N ATOM 287 CA CYS A 22 -2.084 -8.455 5.135 1.00 0.00 C ATOM 288 C CYS A 22 -0.901 -8.292 4.183 1.00 0.00 C ATOM 289 O CYS A 22 -1.133 -8.168 2.983 1.00 0.00 O ATOM 290 CB CYS A 22 -2.733 -7.092 5.362 1.00 0.00 C ATOM 291 SG CYS A 22 -4.038 -7.174 6.614 1.00 0.00 S ATOM 0 H CYS A 22 -1.710 -8.521 7.209 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.825 -9.114 4.683 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.974 -6.375 5.674 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.151 -6.727 4.424 1.00 0.00 H new ATOM 0 HG CYS A 22 -4.803 -6.128 6.513 1.00 0.00 H new ATOM 297 N LEU A 23 0.333 -8.192 4.697 1.00 0.00 N ATOM 298 CA LEU A 23 1.519 -8.062 3.866 1.00 0.00 C ATOM 299 C LEU A 23 1.709 -9.417 3.207 1.00 0.00 C ATOM 300 O LEU A 23 1.972 -9.451 2.018 1.00 0.00 O ATOM 301 CB LEU A 23 2.749 -7.539 4.652 1.00 0.00 C ATOM 302 CG LEU A 23 3.725 -8.550 5.298 1.00 0.00 C ATOM 303 CD1 LEU A 23 4.778 -9.077 4.321 1.00 0.00 C ATOM 304 CD2 LEU A 23 4.454 -7.857 6.458 1.00 0.00 C ATOM 0 H LEU A 23 0.528 -8.200 5.698 1.00 0.00 H new ATOM 0 HA LEU A 23 1.397 -7.296 3.100 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.329 -6.913 3.973 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.378 -6.890 5.445 1.00 0.00 H new ATOM 0 HG LEU A 23 3.131 -9.400 5.634 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.431 -9.781 4.836 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.284 -9.581 3.490 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.370 -8.245 3.940 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.146 -8.558 6.924 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.008 -6.998 6.079 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.726 -7.521 7.197 1.00 0.00 H new ATOM 316 N ASP A 24 1.516 -10.503 3.964 1.00 0.00 N ATOM 317 CA ASP A 24 1.640 -11.883 3.500 1.00 0.00 C ATOM 318 C ASP A 24 0.648 -12.157 2.362 1.00 0.00 C ATOM 319 O ASP A 24 0.951 -12.892 1.417 1.00 0.00 O ATOM 320 CB ASP A 24 1.469 -12.820 4.696 1.00 0.00 C ATOM 321 CG ASP A 24 1.475 -14.290 4.309 1.00 0.00 C ATOM 322 OD1 ASP A 24 2.471 -14.747 3.706 1.00 0.00 O ATOM 323 OD2 ASP A 24 0.535 -15.004 4.728 1.00 0.00 O ATOM 0 H ASP A 24 1.261 -10.439 4.949 1.00 0.00 H new ATOM 0 HA ASP A 24 2.630 -12.063 3.080 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.270 -12.636 5.411 1.00 0.00 H new ATOM 0 HB3 ASP A 24 0.531 -12.587 5.201 1.00 0.00 H new ATOM 328 N TYR A 25 -0.534 -11.536 2.430 1.00 0.00 N ATOM 329 CA TYR A 25 -1.556 -11.652 1.399 1.00 0.00 C ATOM 330 C TYR A 25 -1.020 -10.912 0.166 1.00 0.00 C ATOM 331 O TYR A 25 -0.881 -11.510 -0.899 1.00 0.00 O ATOM 332 CB TYR A 25 -2.905 -11.088 1.886 1.00 0.00 C ATOM 333 CG TYR A 25 -3.521 -11.732 3.123 1.00 0.00 C ATOM 334 CD1 TYR A 25 -4.422 -10.992 3.915 1.00 0.00 C ATOM 335 CD2 TYR A 25 -3.191 -13.046 3.508 1.00 0.00 C ATOM 336 CE1 TYR A 25 -4.911 -11.514 5.127 1.00 0.00 C ATOM 337 CE2 TYR A 25 -3.689 -13.580 4.705 1.00 0.00 C ATOM 338 CZ TYR A 25 -4.520 -12.807 5.540 1.00 0.00 C ATOM 339 OH TYR A 25 -4.910 -13.313 6.742 1.00 0.00 O ATOM 0 H TYR A 25 -0.805 -10.936 3.209 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.753 -12.695 1.151 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.774 -10.025 2.088 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.621 -11.172 1.069 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.741 -10.013 3.588 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.551 -13.646 2.878 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.582 -10.929 5.738 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.434 -14.590 4.989 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.545 -14.216 6.851 1.00 0.00 H new ATOM 349 N PHE A 26 -0.623 -9.644 0.318 1.00 0.00 N ATOM 350 CA PHE A 26 -0.093 -8.798 -0.740 1.00 0.00 C ATOM 351 C PHE A 26 1.102 -9.415 -1.476 1.00 0.00 C ATOM 352 O PHE A 26 1.189 -9.309 -2.704 1.00 0.00 O ATOM 353 CB PHE A 26 0.331 -7.473 -0.086 1.00 0.00 C ATOM 354 CG PHE A 26 -0.533 -6.311 -0.484 1.00 0.00 C ATOM 355 CD1 PHE A 26 -0.329 -5.687 -1.723 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.583 -5.897 0.346 1.00 0.00 C ATOM 357 CE1 PHE A 26 -1.116 -4.592 -2.104 1.00 0.00 C ATOM 358 CE2 PHE A 26 -2.402 -4.833 -0.050 1.00 0.00 C ATOM 359 CZ PHE A 26 -2.128 -4.138 -1.243 1.00 0.00 C ATOM 0 H PHE A 26 -0.666 -9.167 1.219 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.868 -8.661 -1.494 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.301 -7.585 0.998 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.365 -7.257 -0.356 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.440 -6.053 -2.388 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.760 -6.396 1.287 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.946 -4.102 -3.051 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.245 -4.545 0.561 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.696 -3.255 -1.496 1.00 0.00 H new ATOM 369 N THR A 27 2.037 -10.024 -0.746 1.00 0.00 N ATOM 370 CA THR A 27 3.227 -10.651 -1.296 1.00 0.00 C ATOM 371 C THR A 27 2.829 -11.876 -2.111 1.00 0.00 C ATOM 372 O THR A 27 3.191 -11.974 -3.282 1.00 0.00 O ATOM 373 CB THR A 27 4.224 -10.973 -0.167 1.00 0.00 C ATOM 374 OG1 THR A 27 3.586 -11.604 0.914 1.00 0.00 O ATOM 375 CG2 THR A 27 4.844 -9.707 0.432 1.00 0.00 C ATOM 0 H THR A 27 1.981 -10.094 0.270 1.00 0.00 H new ATOM 0 HA THR A 27 3.736 -9.967 -1.975 1.00 0.00 H new ATOM 0 HB THR A 27 4.979 -11.608 -0.630 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.120 -10.933 1.455 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.540 -9.983 1.224 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.377 -9.160 -0.346 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.056 -9.076 0.844 1.00 0.00 H new ATOM 383 N THR A 28 2.049 -12.789 -1.530 1.00 0.00 N ATOM 384 CA THR A 28 1.612 -13.998 -2.214 1.00 0.00 C ATOM 385 C THR A 28 0.717 -13.691 -3.418 1.00 0.00 C ATOM 386 O THR A 28 0.728 -14.460 -4.383 1.00 0.00 O ATOM 387 CB THR A 28 1.052 -14.937 -1.142 1.00 0.00 C ATOM 388 OG1 THR A 28 2.155 -15.285 -0.319 1.00 0.00 O ATOM 389 CG2 THR A 28 0.437 -16.237 -1.646 1.00 0.00 C ATOM 0 H THR A 28 1.705 -12.708 -0.573 1.00 0.00 H new ATOM 0 HA THR A 28 2.434 -14.526 -2.699 1.00 0.00 H new ATOM 0 HB THR A 28 0.240 -14.404 -0.647 1.00 0.00 H new ATOM 0 HG1 THR A 28 2.147 -14.732 0.490 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.075 -16.820 -0.799 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.394 -16.011 -2.314 1.00 0.00 H new ATOM 0 HG23 THR A 28 1.190 -16.811 -2.186 1.00 0.00 H new ATOM 397 N GLN A 29 0.031 -12.550 -3.432 1.00 0.00 N ATOM 398 CA GLN A 29 -0.827 -12.126 -4.533 1.00 0.00 C ATOM 399 C GLN A 29 -0.005 -11.498 -5.669 1.00 0.00 C ATOM 400 O GLN A 29 -0.550 -11.194 -6.732 1.00 0.00 O ATOM 401 CB GLN A 29 -1.890 -11.177 -3.978 1.00 0.00 C ATOM 402 CG GLN A 29 -2.883 -12.006 -3.144 1.00 0.00 C ATOM 403 CD GLN A 29 -3.798 -11.202 -2.230 1.00 0.00 C ATOM 404 OE1 GLN A 29 -3.989 -9.998 -2.373 1.00 0.00 O ATOM 405 NE2 GLN A 29 -4.446 -11.901 -1.310 1.00 0.00 N ATOM 0 H GLN A 29 0.058 -11.882 -2.662 1.00 0.00 H new ATOM 0 HA GLN A 29 -1.327 -12.988 -4.975 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -1.427 -10.405 -3.363 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.408 -10.668 -4.791 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.501 -12.593 -3.824 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -2.319 -12.713 -2.535 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.270 -12.901 -1.211 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.121 -11.439 -0.701 1.00 0.00 H new ATOM 414 N GLY A 30 1.296 -11.298 -5.441 1.00 0.00 N ATOM 415 CA GLY A 30 2.264 -10.747 -6.373 1.00 0.00 C ATOM 416 C GLY A 30 1.882 -9.367 -6.877 1.00 0.00 C ATOM 417 O GLY A 30 2.234 -9.015 -8.007 1.00 0.00 O ATOM 0 H GLY A 30 1.720 -11.533 -4.544 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.238 -10.694 -5.887 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.368 -11.422 -7.222 1.00 0.00 H new ATOM 421 N LEU A 31 1.232 -8.555 -6.041 1.00 0.00 N ATOM 422 CA LEU A 31 0.766 -7.207 -6.381 1.00 0.00 C ATOM 423 C LEU A 31 1.210 -6.137 -5.379 1.00 0.00 C ATOM 424 O LEU A 31 0.596 -5.071 -5.298 1.00 0.00 O ATOM 425 CB LEU A 31 -0.756 -7.247 -6.634 1.00 0.00 C ATOM 426 CG LEU A 31 -1.616 -7.998 -5.602 1.00 0.00 C ATOM 427 CD1 LEU A 31 -1.815 -7.199 -4.325 1.00 0.00 C ATOM 428 CD2 LEU A 31 -2.960 -8.384 -6.211 1.00 0.00 C ATOM 0 H LEU A 31 1.009 -8.823 -5.083 1.00 0.00 H new ATOM 0 HA LEU A 31 1.250 -6.891 -7.305 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.117 -6.220 -6.693 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.925 -7.701 -7.611 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.076 -8.904 -5.329 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.428 -7.772 -3.629 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.846 -6.993 -3.870 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.314 -6.258 -4.558 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.557 -8.914 -5.469 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.489 -7.484 -6.526 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.796 -9.030 -7.074 1.00 0.00 H new ATOM 440 N THR A 32 2.257 -6.399 -4.595 1.00 0.00 N ATOM 441 CA THR A 32 2.724 -5.432 -3.616 1.00 0.00 C ATOM 442 C THR A 32 3.720 -4.461 -4.245 1.00 0.00 C ATOM 443 O THR A 32 4.860 -4.819 -4.560 1.00 0.00 O ATOM 444 CB THR A 32 3.344 -6.255 -2.460 1.00 0.00 C ATOM 445 OG1 THR A 32 4.100 -5.468 -1.574 1.00 0.00 O ATOM 446 CG2 THR A 32 4.227 -7.444 -2.867 1.00 0.00 C ATOM 0 H THR A 32 2.791 -7.268 -4.622 1.00 0.00 H new ATOM 0 HA THR A 32 1.912 -4.810 -3.240 1.00 0.00 H new ATOM 0 HB THR A 32 2.449 -6.653 -1.981 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.024 -5.410 -1.895 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.603 -7.941 -1.973 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.639 -8.149 -3.454 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.067 -7.086 -3.463 1.00 0.00 H new ATOM 454 N THR A 33 3.355 -3.176 -4.282 1.00 0.00 N ATOM 455 CA THR A 33 4.210 -2.139 -4.816 1.00 0.00 C ATOM 456 C THR A 33 3.781 -0.813 -4.186 1.00 0.00 C ATOM 457 O THR A 33 2.595 -0.628 -3.923 1.00 0.00 O ATOM 458 CB THR A 33 4.083 -2.144 -6.357 1.00 0.00 C ATOM 459 OG1 THR A 33 4.014 -0.828 -6.863 1.00 0.00 O ATOM 460 CG2 THR A 33 2.877 -2.918 -6.936 1.00 0.00 C ATOM 0 H THR A 33 2.456 -2.836 -3.940 1.00 0.00 H new ATOM 0 HA THR A 33 5.261 -2.301 -4.578 1.00 0.00 H new ATOM 0 HB THR A 33 4.984 -2.668 -6.675 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.663 -0.722 -7.590 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.891 -2.852 -8.024 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.937 -3.964 -6.635 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.951 -2.484 -6.558 1.00 0.00 H new ATOM 468 N ILE A 34 4.709 0.118 -3.976 1.00 0.00 N ATOM 469 CA ILE A 34 4.411 1.428 -3.396 1.00 0.00 C ATOM 470 C ILE A 34 3.814 2.368 -4.452 1.00 0.00 C ATOM 471 O ILE A 34 2.756 2.970 -4.290 1.00 0.00 O ATOM 472 CB ILE A 34 5.667 2.037 -2.730 1.00 0.00 C ATOM 473 CG1 ILE A 34 6.420 1.079 -1.782 1.00 0.00 C ATOM 474 CG2 ILE A 34 5.279 3.299 -1.951 1.00 0.00 C ATOM 475 CD1 ILE A 34 5.723 0.834 -0.438 1.00 0.00 C ATOM 0 H ILE A 34 5.694 -0.015 -4.204 1.00 0.00 H new ATOM 0 HA ILE A 34 3.662 1.295 -2.615 1.00 0.00 H new ATOM 0 HB ILE A 34 6.350 2.263 -3.548 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.556 0.122 -2.286 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.414 1.483 -1.593 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.167 3.725 -1.483 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.843 4.028 -2.634 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.551 3.042 -1.181 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.322 0.150 0.163 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.611 1.780 0.092 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.739 0.398 -0.612 1.00 0.00 H new ATOM 487 N TYR A 35 4.539 2.482 -5.559 1.00 0.00 N ATOM 488 CA TYR A 35 4.264 3.324 -6.707 1.00 0.00 C ATOM 489 C TYR A 35 2.900 3.027 -7.312 1.00 0.00 C ATOM 490 O TYR A 35 2.284 3.932 -7.880 1.00 0.00 O ATOM 491 CB TYR A 35 5.381 3.117 -7.747 1.00 0.00 C ATOM 492 CG TYR A 35 6.782 3.547 -7.317 1.00 0.00 C ATOM 493 CD1 TYR A 35 7.471 2.890 -6.274 1.00 0.00 C ATOM 494 CD2 TYR A 35 7.411 4.620 -7.974 1.00 0.00 C ATOM 495 CE1 TYR A 35 8.748 3.306 -5.869 1.00 0.00 C ATOM 496 CE2 TYR A 35 8.699 5.033 -7.592 1.00 0.00 C ATOM 497 CZ TYR A 35 9.374 4.377 -6.537 1.00 0.00 C ATOM 498 OH TYR A 35 10.639 4.736 -6.182 1.00 0.00 O ATOM 0 H TYR A 35 5.398 1.946 -5.682 1.00 0.00 H new ATOM 0 HA TYR A 35 4.243 4.365 -6.385 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.412 2.060 -8.013 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.115 3.665 -8.651 1.00 0.00 H new ATOM 0 HD1 TYR A 35 7.006 2.051 -5.778 1.00 0.00 H new ATOM 0 HD2 TYR A 35 6.901 5.130 -8.778 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.248 2.809 -5.051 1.00 0.00 H new ATOM 0 HE2 TYR A 35 9.175 5.855 -8.106 1.00 0.00 H new ATOM 0 HH TYR A 35 10.932 5.490 -6.735 1.00 0.00 H new ATOM 508 N GLN A 36 2.445 1.774 -7.200 1.00 0.00 N ATOM 509 CA GLN A 36 1.156 1.383 -7.749 1.00 0.00 C ATOM 510 C GLN A 36 0.046 1.808 -6.802 1.00 0.00 C ATOM 511 O GLN A 36 -0.909 2.412 -7.272 1.00 0.00 O ATOM 512 CB GLN A 36 1.082 -0.114 -8.068 1.00 0.00 C ATOM 513 CG GLN A 36 1.877 -0.484 -9.338 1.00 0.00 C ATOM 514 CD GLN A 36 1.572 -1.852 -9.968 1.00 0.00 C ATOM 515 OE1 GLN A 36 0.868 -2.761 -9.319 1.00 0.00 O flip ATOM 516 NE2 GLN A 36 1.987 -2.133 -11.091 1.00 0.00 N flip ATOM 0 H GLN A 36 2.953 1.021 -6.735 1.00 0.00 H new ATOM 0 HA GLN A 36 1.027 1.898 -8.701 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.468 -0.683 -7.222 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.039 -0.404 -8.198 1.00 0.00 H new ATOM 0 HG2 GLN A 36 1.696 0.285 -10.089 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.939 -0.450 -9.097 1.00 0.00 H new ATOM 0 HE21 GLN A 36 2.534 -1.452 -11.618 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.784 -3.047 -11.496 1.00 0.00 H new ATOM 525 N ILE A 37 0.133 1.541 -5.489 1.00 0.00 N ATOM 526 CA ILE A 37 -0.938 1.955 -4.571 1.00 0.00 C ATOM 527 C ILE A 37 -1.103 3.473 -4.594 1.00 0.00 C ATOM 528 O ILE A 37 -2.223 3.965 -4.450 1.00 0.00 O ATOM 529 CB ILE A 37 -0.780 1.387 -3.150 1.00 0.00 C ATOM 530 CG1 ILE A 37 0.580 1.758 -2.538 1.00 0.00 C ATOM 531 CG2 ILE A 37 -1.071 -0.121 -3.221 1.00 0.00 C ATOM 532 CD1 ILE A 37 0.762 1.399 -1.070 1.00 0.00 C ATOM 0 H ILE A 37 0.913 1.053 -5.048 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.866 1.515 -4.936 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.496 1.834 -2.460 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.364 1.265 -3.114 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.728 2.832 -2.652 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.968 -0.559 -2.228 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.087 -0.279 -3.584 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.365 -0.596 -3.902 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.755 1.705 -0.741 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.008 1.913 -0.474 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.653 0.322 -0.943 1.00 0.00 H new ATOM 544 N GLU A 38 -0.026 4.223 -4.826 1.00 0.00 N ATOM 545 CA GLU A 38 -0.088 5.671 -4.897 1.00 0.00 C ATOM 546 C GLU A 38 -1.084 6.089 -5.985 1.00 0.00 C ATOM 547 O GLU A 38 -1.856 7.029 -5.776 1.00 0.00 O ATOM 548 CB GLU A 38 1.303 6.229 -5.198 1.00 0.00 C ATOM 549 CG GLU A 38 2.144 6.359 -3.923 1.00 0.00 C ATOM 550 CD GLU A 38 3.513 6.961 -4.227 1.00 0.00 C ATOM 551 OE1 GLU A 38 3.555 7.969 -4.975 1.00 0.00 O ATOM 552 OE2 GLU A 38 4.528 6.483 -3.681 1.00 0.00 O ATOM 0 H GLU A 38 0.908 3.839 -4.969 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.426 6.072 -3.941 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.813 5.576 -5.906 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.209 7.205 -5.675 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.620 6.985 -3.200 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.268 5.378 -3.464 1.00 0.00 H new ATOM 559 N HIS A 39 -1.112 5.393 -7.126 1.00 0.00 N ATOM 560 CA HIS A 39 -2.031 5.711 -8.211 1.00 0.00 C ATOM 561 C HIS A 39 -3.328 4.886 -8.153 1.00 0.00 C ATOM 562 O HIS A 39 -4.358 5.370 -8.618 1.00 0.00 O ATOM 563 CB HIS A 39 -1.324 5.496 -9.554 1.00 0.00 C ATOM 564 CG HIS A 39 -0.321 6.556 -9.960 1.00 0.00 C ATOM 565 ND1 HIS A 39 -0.035 6.893 -11.262 1.00 0.00 N ATOM 566 CD2 HIS A 39 0.450 7.355 -9.155 1.00 0.00 C ATOM 567 CE1 HIS A 39 0.899 7.856 -11.251 1.00 0.00 C ATOM 568 NE2 HIS A 39 1.205 8.196 -9.985 1.00 0.00 N ATOM 0 H HIS A 39 -0.501 4.599 -7.318 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.322 6.756 -8.102 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.812 4.534 -9.521 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.083 5.426 -10.333 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.472 7.339 -8.075 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.342 8.296 -12.132 1.00 0.00 H new ATOM 0 HE2 HIS A 39 1.857 8.922 -9.688 1.00 0.00 H new ATOM 576 N TYR A 40 -3.331 3.718 -7.507 1.00 0.00 N ATOM 577 CA TYR A 40 -4.495 2.855 -7.391 1.00 0.00 C ATOM 578 C TYR A 40 -5.438 3.432 -6.342 1.00 0.00 C ATOM 579 O TYR A 40 -5.143 3.409 -5.142 1.00 0.00 O ATOM 580 CB TYR A 40 -4.102 1.393 -7.063 1.00 0.00 C ATOM 581 CG TYR A 40 -3.715 0.516 -8.245 1.00 0.00 C ATOM 582 CD1 TYR A 40 -2.606 -0.374 -8.220 1.00 0.00 C ATOM 583 CD2 TYR A 40 -4.560 0.536 -9.373 1.00 0.00 C ATOM 584 CE1 TYR A 40 -2.372 -1.204 -9.334 1.00 0.00 C ATOM 585 CE2 TYR A 40 -4.321 -0.295 -10.470 1.00 0.00 C ATOM 586 CZ TYR A 40 -3.214 -1.156 -10.465 1.00 0.00 C ATOM 587 OH TYR A 40 -2.995 -1.946 -11.548 1.00 0.00 O ATOM 0 H TYR A 40 -2.504 3.343 -7.042 1.00 0.00 H new ATOM 0 HA TYR A 40 -5.006 2.822 -8.353 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -3.266 1.412 -6.364 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -4.939 0.922 -6.547 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -1.953 -0.413 -7.360 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -5.407 1.206 -9.389 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -1.536 -1.887 -9.322 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -4.987 -0.275 -11.320 1.00 0.00 H new ATOM 0 HH TYR A 40 -3.681 -1.770 -12.225 1.00 0.00 H new ATOM 597 N SER A 41 -6.562 3.992 -6.785 1.00 0.00 N ATOM 598 CA SER A 41 -7.555 4.570 -5.892 1.00 0.00 C ATOM 599 C SER A 41 -8.262 3.461 -5.089 1.00 0.00 C ATOM 600 O SER A 41 -8.104 2.270 -5.372 1.00 0.00 O ATOM 601 CB SER A 41 -8.532 5.449 -6.678 1.00 0.00 C ATOM 602 OG SER A 41 -7.855 6.215 -7.663 1.00 0.00 O ATOM 0 H SER A 41 -6.807 4.056 -7.773 1.00 0.00 H new ATOM 0 HA SER A 41 -7.060 5.218 -5.169 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.286 4.823 -7.155 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.058 6.115 -5.994 1.00 0.00 H new ATOM 0 HG SER A 41 -8.502 6.766 -8.151 1.00 0.00 H new ATOM 608 N MET A 42 -9.098 3.845 -4.117 1.00 0.00 N ATOM 609 CA MET A 42 -9.827 2.910 -3.259 1.00 0.00 C ATOM 610 C MET A 42 -10.613 1.855 -4.037 1.00 0.00 C ATOM 611 O MET A 42 -10.708 0.716 -3.578 1.00 0.00 O ATOM 612 CB MET A 42 -10.836 3.654 -2.374 1.00 0.00 C ATOM 613 CG MET A 42 -10.225 4.598 -1.346 1.00 0.00 C ATOM 614 SD MET A 42 -11.460 5.360 -0.262 1.00 0.00 S ATOM 615 CE MET A 42 -11.872 3.969 0.827 1.00 0.00 C ATOM 0 H MET A 42 -9.288 4.824 -3.904 1.00 0.00 H new ATOM 0 HA MET A 42 -9.058 2.415 -2.667 1.00 0.00 H new ATOM 0 HB2 MET A 42 -11.506 4.226 -3.016 1.00 0.00 H new ATOM 0 HB3 MET A 42 -11.447 2.919 -1.850 1.00 0.00 H new ATOM 0 HG2 MET A 42 -9.506 4.048 -0.738 1.00 0.00 H new ATOM 0 HG3 MET A 42 -9.672 5.381 -1.864 1.00 0.00 H new ATOM 0 HE1 MET A 42 -12.950 3.808 0.819 1.00 0.00 H new ATOM 0 HE2 MET A 42 -11.368 3.069 0.475 1.00 0.00 H new ATOM 0 HE3 MET A 42 -11.546 4.193 1.843 1.00 0.00 H new ATOM 625 N ASP A 43 -11.202 2.216 -5.177 1.00 0.00 N ATOM 626 CA ASP A 43 -11.989 1.278 -5.971 1.00 0.00 C ATOM 627 C ASP A 43 -11.134 0.173 -6.588 1.00 0.00 C ATOM 628 O ASP A 43 -11.574 -0.970 -6.675 1.00 0.00 O ATOM 629 CB ASP A 43 -12.774 2.016 -7.048 1.00 0.00 C ATOM 630 CG ASP A 43 -13.787 1.067 -7.681 1.00 0.00 C ATOM 631 OD1 ASP A 43 -13.781 0.936 -8.924 1.00 0.00 O ATOM 632 OD2 ASP A 43 -14.637 0.533 -6.930 1.00 0.00 O ATOM 0 H ASP A 43 -11.147 3.155 -5.571 1.00 0.00 H new ATOM 0 HA ASP A 43 -12.690 0.794 -5.291 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -13.286 2.875 -6.615 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.095 2.400 -7.809 1.00 0.00 H new ATOM 637 N ASP A 44 -9.893 0.471 -6.980 1.00 0.00 N ATOM 638 CA ASP A 44 -9.020 -0.554 -7.555 1.00 0.00 C ATOM 639 C ASP A 44 -8.702 -1.585 -6.472 1.00 0.00 C ATOM 640 O ASP A 44 -8.611 -2.787 -6.753 1.00 0.00 O ATOM 641 CB ASP A 44 -7.751 0.056 -8.159 1.00 0.00 C ATOM 642 CG ASP A 44 -7.815 -0.039 -9.680 1.00 0.00 C ATOM 643 OD1 ASP A 44 -8.146 0.981 -10.331 1.00 0.00 O ATOM 644 OD2 ASP A 44 -7.539 -1.143 -10.205 1.00 0.00 O ATOM 0 H ASP A 44 -9.475 1.399 -6.911 1.00 0.00 H new ATOM 0 HA ASP A 44 -9.533 -1.048 -8.380 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -7.654 1.098 -7.853 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -6.870 -0.468 -7.788 1.00 0.00 H new ATOM 649 N LEU A 45 -8.547 -1.113 -5.226 1.00 0.00 N ATOM 650 CA LEU A 45 -8.286 -1.979 -4.083 1.00 0.00 C ATOM 651 C LEU A 45 -9.525 -2.866 -3.916 1.00 0.00 C ATOM 652 O LEU A 45 -9.400 -4.059 -3.655 1.00 0.00 O ATOM 653 CB LEU A 45 -8.002 -1.193 -2.786 1.00 0.00 C ATOM 654 CG LEU A 45 -6.892 -0.124 -2.828 1.00 0.00 C ATOM 655 CD1 LEU A 45 -6.691 0.431 -1.407 1.00 0.00 C ATOM 656 CD2 LEU A 45 -5.574 -0.663 -3.398 1.00 0.00 C ATOM 0 H LEU A 45 -8.600 -0.122 -4.990 1.00 0.00 H new ATOM 0 HA LEU A 45 -7.387 -2.567 -4.268 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.927 -0.705 -2.480 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -7.747 -1.911 -2.007 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.206 0.673 -3.502 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.908 1.189 -1.420 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.622 0.876 -1.055 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.401 -0.379 -0.738 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.828 0.132 -3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.220 -1.488 -2.779 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.736 -1.017 -4.416 1.00 0.00 H new ATOM 668 N ALA A 46 -10.730 -2.301 -4.072 1.00 0.00 N ATOM 669 CA ALA A 46 -11.967 -3.067 -3.961 1.00 0.00 C ATOM 670 C ALA A 46 -11.983 -4.169 -5.021 1.00 0.00 C ATOM 671 O ALA A 46 -12.401 -5.292 -4.734 1.00 0.00 O ATOM 672 CB ALA A 46 -13.195 -2.175 -4.147 1.00 0.00 C ATOM 0 H ALA A 46 -10.869 -1.311 -4.276 1.00 0.00 H new ATOM 0 HA ALA A 46 -12.005 -3.502 -2.962 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -14.099 -2.777 -4.058 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -13.200 -1.398 -3.382 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.163 -1.712 -5.133 1.00 0.00 H new ATOM 678 N SER A 47 -11.529 -3.869 -6.242 1.00 0.00 N ATOM 679 CA SER A 47 -11.487 -4.842 -7.320 1.00 0.00 C ATOM 680 C SER A 47 -10.605 -6.022 -6.915 1.00 0.00 C ATOM 681 O SER A 47 -10.998 -7.175 -7.112 1.00 0.00 O ATOM 682 CB SER A 47 -11.070 -4.176 -8.631 1.00 0.00 C ATOM 683 OG SER A 47 -11.499 -4.966 -9.720 1.00 0.00 O ATOM 0 H SER A 47 -11.183 -2.946 -6.503 1.00 0.00 H new ATOM 0 HA SER A 47 -12.483 -5.246 -7.501 1.00 0.00 H new ATOM 0 HB2 SER A 47 -11.505 -3.179 -8.698 1.00 0.00 H new ATOM 0 HB3 SER A 47 -9.987 -4.055 -8.661 1.00 0.00 H new ATOM 0 HG SER A 47 -11.233 -4.537 -10.560 1.00 0.00 H new ATOM 689 N LEU A 48 -9.478 -5.752 -6.242 1.00 0.00 N ATOM 690 CA LEU A 48 -8.564 -6.790 -5.751 1.00 0.00 C ATOM 691 C LEU A 48 -9.185 -7.596 -4.581 1.00 0.00 C ATOM 692 O LEU A 48 -8.478 -8.322 -3.889 1.00 0.00 O ATOM 693 CB LEU A 48 -7.202 -6.180 -5.361 1.00 0.00 C ATOM 694 CG LEU A 48 -6.417 -5.546 -6.522 1.00 0.00 C ATOM 695 CD1 LEU A 48 -5.111 -4.958 -5.982 1.00 0.00 C ATOM 696 CD2 LEU A 48 -6.112 -6.533 -7.652 1.00 0.00 C ATOM 0 H LEU A 48 -9.174 -4.803 -6.023 1.00 0.00 H new ATOM 0 HA LEU A 48 -8.394 -7.495 -6.565 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.367 -5.421 -4.596 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.588 -6.959 -4.910 1.00 0.00 H new ATOM 0 HG LEU A 48 -7.046 -4.766 -6.951 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.549 -4.507 -6.800 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.336 -4.198 -5.234 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.516 -5.750 -5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -5.557 -6.024 -8.440 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.516 -7.358 -7.263 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -7.046 -6.920 -8.059 1.00 0.00 H new ATOM 708 N LYS A 49 -10.501 -7.475 -4.339 1.00 0.00 N ATOM 709 CA LYS A 49 -11.328 -8.132 -3.318 1.00 0.00 C ATOM 710 C LYS A 49 -11.037 -7.654 -1.898 1.00 0.00 C ATOM 711 O LYS A 49 -11.572 -8.213 -0.931 1.00 0.00 O ATOM 712 CB LYS A 49 -11.243 -9.670 -3.436 1.00 0.00 C ATOM 713 CG LYS A 49 -11.459 -10.243 -4.850 1.00 0.00 C ATOM 714 CD LYS A 49 -12.876 -9.983 -5.379 1.00 0.00 C ATOM 715 CE LYS A 49 -13.107 -10.535 -6.791 1.00 0.00 C ATOM 716 NZ LYS A 49 -12.342 -9.806 -7.826 1.00 0.00 N ATOM 0 H LYS A 49 -11.068 -6.851 -4.913 1.00 0.00 H new ATOM 0 HA LYS A 49 -12.356 -7.833 -3.520 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -10.264 -9.990 -3.080 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -11.984 -10.109 -2.768 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -10.733 -9.801 -5.532 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -11.271 -11.317 -4.836 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -13.599 -10.432 -4.698 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -13.064 -8.909 -5.381 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -12.827 -11.588 -6.814 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -14.170 -10.482 -7.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -12.971 -9.568 -8.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -11.952 -8.932 -7.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -11.564 -10.405 -8.169 1.00 0.00 H new ATOM 730 N ILE A 50 -10.247 -6.598 -1.751 1.00 0.00 N ATOM 731 CA ILE A 50 -9.855 -6.048 -0.459 1.00 0.00 C ATOM 732 C ILE A 50 -11.078 -5.488 0.286 1.00 0.00 C ATOM 733 O ILE A 50 -11.802 -4.654 -0.268 1.00 0.00 O ATOM 734 CB ILE A 50 -8.734 -5.012 -0.655 1.00 0.00 C ATOM 735 CG1 ILE A 50 -7.601 -5.523 -1.573 1.00 0.00 C ATOM 736 CG2 ILE A 50 -8.121 -4.665 0.698 1.00 0.00 C ATOM 737 CD1 ILE A 50 -6.833 -6.749 -1.068 1.00 0.00 C ATOM 0 H ILE A 50 -9.853 -6.089 -2.542 1.00 0.00 H new ATOM 0 HA ILE A 50 -9.453 -6.839 0.175 1.00 0.00 H new ATOM 0 HB ILE A 50 -9.190 -4.141 -1.126 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -8.028 -5.762 -2.547 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -6.890 -4.711 -1.727 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -7.327 -3.931 0.560 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -8.890 -4.250 1.350 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -7.708 -5.566 1.152 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -6.063 -7.019 -1.791 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -6.367 -6.517 -0.110 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -7.522 -7.584 -0.943 1.00 0.00 H new ATOM 749 N PRO A 51 -11.358 -5.935 1.527 1.00 0.00 N ATOM 750 CA PRO A 51 -12.489 -5.447 2.307 1.00 0.00 C ATOM 751 C PRO A 51 -12.234 -3.992 2.680 1.00 0.00 C ATOM 752 O PRO A 51 -11.137 -3.662 3.134 1.00 0.00 O ATOM 753 CB PRO A 51 -12.563 -6.356 3.533 1.00 0.00 C ATOM 754 CG PRO A 51 -11.135 -6.858 3.721 1.00 0.00 C ATOM 755 CD PRO A 51 -10.599 -6.915 2.294 1.00 0.00 C ATOM 0 HA PRO A 51 -13.435 -5.474 1.766 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.911 -5.812 4.411 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -13.257 -7.182 3.374 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.549 -6.183 4.345 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -11.111 -7.837 4.200 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.534 -6.685 2.270 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -10.719 -7.914 1.874 1.00 0.00 H new ATOM 763 N GLU A 52 -13.248 -3.131 2.546 1.00 0.00 N ATOM 764 CA GLU A 52 -13.133 -1.704 2.844 1.00 0.00 C ATOM 765 C GLU A 52 -12.546 -1.382 4.217 1.00 0.00 C ATOM 766 O GLU A 52 -11.844 -0.381 4.318 1.00 0.00 O ATOM 767 CB GLU A 52 -14.438 -0.946 2.568 1.00 0.00 C ATOM 768 CG GLU A 52 -15.681 -1.439 3.312 1.00 0.00 C ATOM 769 CD GLU A 52 -16.918 -0.634 2.896 1.00 0.00 C ATOM 770 OE1 GLU A 52 -17.151 -0.420 1.681 1.00 0.00 O ATOM 771 OE2 GLU A 52 -17.695 -0.231 3.790 1.00 0.00 O ATOM 0 H GLU A 52 -14.176 -3.408 2.226 1.00 0.00 H new ATOM 0 HA GLU A 52 -12.388 -1.334 2.140 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -14.283 0.103 2.819 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -14.640 -0.991 1.498 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -15.841 -2.496 3.101 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -15.527 -1.348 4.387 1.00 0.00 H new ATOM 778 N GLN A 53 -12.735 -2.238 5.230 1.00 0.00 N ATOM 779 CA GLN A 53 -12.201 -2.021 6.574 1.00 0.00 C ATOM 780 C GLN A 53 -10.685 -1.814 6.506 1.00 0.00 C ATOM 781 O GLN A 53 -10.146 -0.830 7.011 1.00 0.00 O ATOM 782 CB GLN A 53 -12.535 -3.258 7.440 1.00 0.00 C ATOM 783 CG GLN A 53 -12.124 -3.119 8.915 1.00 0.00 C ATOM 784 CD GLN A 53 -10.804 -3.808 9.269 1.00 0.00 C ATOM 785 OE1 GLN A 53 -9.722 -3.262 9.085 1.00 0.00 O ATOM 786 NE2 GLN A 53 -10.853 -5.021 9.794 1.00 0.00 N ATOM 0 H GLN A 53 -13.266 -3.104 5.136 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.649 -1.131 7.016 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -13.607 -3.446 7.389 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -12.038 -4.130 7.016 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -12.044 -2.060 9.159 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -12.915 -3.532 9.541 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -11.754 -5.475 9.947 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -9.990 -5.503 10.046 1.00 0.00 H new ATOM 795 N PHE A 54 -10.008 -2.753 5.852 1.00 0.00 N ATOM 796 CA PHE A 54 -8.572 -2.752 5.684 1.00 0.00 C ATOM 797 C PHE A 54 -8.168 -1.900 4.485 1.00 0.00 C ATOM 798 O PHE A 54 -7.247 -1.102 4.607 1.00 0.00 O ATOM 799 CB PHE A 54 -8.116 -4.205 5.578 1.00 0.00 C ATOM 800 CG PHE A 54 -6.773 -4.373 4.920 1.00 0.00 C ATOM 801 CD1 PHE A 54 -6.720 -4.919 3.629 1.00 0.00 C ATOM 802 CD2 PHE A 54 -5.598 -3.938 5.560 1.00 0.00 C ATOM 803 CE1 PHE A 54 -5.487 -5.030 2.970 1.00 0.00 C ATOM 804 CE2 PHE A 54 -4.365 -4.050 4.900 1.00 0.00 C ATOM 805 CZ PHE A 54 -4.315 -4.594 3.603 1.00 0.00 C ATOM 0 H PHE A 54 -10.463 -3.555 5.415 1.00 0.00 H new ATOM 0 HA PHE A 54 -8.075 -2.296 6.540 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -8.077 -4.638 6.578 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -8.859 -4.769 5.015 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -7.626 -5.253 3.144 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -5.645 -3.520 6.555 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -5.441 -5.451 1.976 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -3.458 -3.720 5.385 1.00 0.00 H new ATOM 0 HZ PHE A 54 -3.367 -4.676 3.092 1.00 0.00 H new ATOM 815 N ARG A 55 -8.855 -1.989 3.340 1.00 0.00 N ATOM 816 CA ARG A 55 -8.507 -1.195 2.156 1.00 0.00 C ATOM 817 C ARG A 55 -8.459 0.302 2.483 1.00 0.00 C ATOM 818 O ARG A 55 -7.563 0.999 2.017 1.00 0.00 O ATOM 819 CB ARG A 55 -9.396 -1.592 0.962 1.00 0.00 C ATOM 820 CG ARG A 55 -10.303 -0.513 0.357 1.00 0.00 C ATOM 821 CD ARG A 55 -11.241 -1.157 -0.672 1.00 0.00 C ATOM 822 NE ARG A 55 -12.106 -0.142 -1.295 1.00 0.00 N ATOM 823 CZ ARG A 55 -13.442 -0.105 -1.277 1.00 0.00 C ATOM 824 NH1 ARG A 55 -14.143 -1.168 -0.902 1.00 0.00 N ATOM 825 NH2 ARG A 55 -14.102 0.984 -1.649 1.00 0.00 N ATOM 0 H ARG A 55 -9.657 -2.605 3.208 1.00 0.00 H new ATOM 0 HA ARG A 55 -7.490 -1.426 1.838 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -8.747 -1.966 0.171 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.027 -2.423 1.276 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -10.884 -0.028 1.142 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.700 0.261 -0.118 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -10.655 -1.663 -1.439 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.854 -1.916 -0.187 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.636 0.614 -1.794 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.662 -2.024 -0.624 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -15.162 -1.129 -0.892 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.590 1.811 -1.955 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -15.122 0.994 -1.629 1.00 0.00 H new ATOM 839 N HIS A 56 -9.394 0.806 3.290 1.00 0.00 N ATOM 840 CA HIS A 56 -9.428 2.210 3.679 1.00 0.00 C ATOM 841 C HIS A 56 -8.231 2.531 4.591 1.00 0.00 C ATOM 842 O HIS A 56 -7.820 3.683 4.676 1.00 0.00 O ATOM 843 CB HIS A 56 -10.784 2.479 4.361 1.00 0.00 C ATOM 844 CG HIS A 56 -11.138 3.911 4.688 1.00 0.00 C ATOM 845 ND1 HIS A 56 -10.310 4.861 5.239 1.00 0.00 N ATOM 846 CD2 HIS A 56 -12.387 4.464 4.584 1.00 0.00 C ATOM 847 CE1 HIS A 56 -11.040 5.962 5.480 1.00 0.00 C ATOM 848 NE2 HIS A 56 -12.318 5.760 5.108 1.00 0.00 N ATOM 0 H HIS A 56 -10.148 0.249 3.691 1.00 0.00 H new ATOM 0 HA HIS A 56 -9.340 2.865 2.812 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -11.567 2.079 3.717 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -10.811 1.907 5.289 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -9.315 4.749 5.431 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -13.264 3.987 4.173 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -10.658 6.876 5.910 1.00 0.00 H new ATOM 856 N ALA A 57 -7.677 1.560 5.323 1.00 0.00 N ATOM 857 CA ALA A 57 -6.542 1.769 6.205 1.00 0.00 C ATOM 858 C ALA A 57 -5.256 1.948 5.396 1.00 0.00 C ATOM 859 O ALA A 57 -4.536 2.922 5.631 1.00 0.00 O ATOM 860 CB ALA A 57 -6.448 0.624 7.211 1.00 0.00 C ATOM 0 H ALA A 57 -8.014 0.597 5.314 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.685 2.690 6.771 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.595 0.787 7.869 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -7.362 0.585 7.804 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -6.321 -0.319 6.679 1.00 0.00 H new ATOM 866 N ILE A 58 -4.965 1.054 4.440 1.00 0.00 N ATOM 867 CA ILE A 58 -3.766 1.149 3.612 1.00 0.00 C ATOM 868 C ILE A 58 -3.806 2.458 2.837 1.00 0.00 C ATOM 869 O ILE A 58 -2.832 3.213 2.853 1.00 0.00 O ATOM 870 CB ILE A 58 -3.586 -0.078 2.668 1.00 0.00 C ATOM 871 CG1 ILE A 58 -2.674 0.292 1.467 1.00 0.00 C ATOM 872 CG2 ILE A 58 -4.872 -0.723 2.130 1.00 0.00 C ATOM 873 CD1 ILE A 58 -2.303 -0.851 0.525 1.00 0.00 C ATOM 0 H ILE A 58 -5.555 0.250 4.224 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.893 1.140 4.265 1.00 0.00 H new ATOM 0 HB ILE A 58 -3.132 -0.831 3.312 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -3.172 1.068 0.885 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -1.754 0.727 1.857 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -4.615 -1.565 1.487 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -5.479 -1.076 2.964 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -5.436 0.013 1.557 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.665 -0.472 -0.273 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.770 -1.622 1.081 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -3.209 -1.276 0.094 1.00 0.00 H new ATOM 885 N TRP A 59 -4.934 2.692 2.164 1.00 0.00 N ATOM 886 CA TRP A 59 -5.152 3.863 1.342 1.00 0.00 C ATOM 887 C TRP A 59 -4.942 5.124 2.165 1.00 0.00 C ATOM 888 O TRP A 59 -4.120 5.957 1.791 1.00 0.00 O ATOM 889 CB TRP A 59 -6.517 3.773 0.662 1.00 0.00 C ATOM 890 CG TRP A 59 -6.563 4.434 -0.669 1.00 0.00 C ATOM 891 CD1 TRP A 59 -6.039 3.927 -1.799 1.00 0.00 C ATOM 892 CD2 TRP A 59 -7.145 5.708 -1.040 1.00 0.00 C ATOM 893 NE1 TRP A 59 -6.216 4.820 -2.831 1.00 0.00 N ATOM 894 CE2 TRP A 59 -6.987 5.897 -2.440 1.00 0.00 C ATOM 895 CE3 TRP A 59 -7.838 6.693 -0.328 1.00 0.00 C ATOM 896 CZ2 TRP A 59 -7.573 6.985 -3.109 1.00 0.00 C ATOM 897 CZ3 TRP A 59 -8.409 7.803 -0.976 1.00 0.00 C ATOM 898 CH2 TRP A 59 -8.301 7.936 -2.370 1.00 0.00 C ATOM 0 H TRP A 59 -5.731 2.055 2.181 1.00 0.00 H new ATOM 0 HA TRP A 59 -4.419 3.910 0.537 1.00 0.00 H new ATOM 0 HB2 TRP A 59 -6.788 2.723 0.547 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -7.267 4.227 1.310 1.00 0.00 H new ATOM 0 HD1 TRP A 59 -5.554 2.966 -1.884 1.00 0.00 H new ATOM 0 HE1 TRP A 59 -5.827 4.701 -3.766 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -7.937 6.599 0.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -7.466 7.090 -4.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -8.931 8.554 -0.401 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -8.775 8.766 -2.873 1.00 0.00 H new ATOM 909 N LYS A 60 -5.617 5.234 3.316 1.00 0.00 N ATOM 910 CA LYS A 60 -5.476 6.386 4.199 1.00 0.00 C ATOM 911 C LYS A 60 -4.008 6.601 4.538 1.00 0.00 C ATOM 912 O LYS A 60 -3.566 7.738 4.499 1.00 0.00 O ATOM 913 CB LYS A 60 -6.339 6.178 5.460 1.00 0.00 C ATOM 914 CG LYS A 60 -6.327 7.330 6.478 1.00 0.00 C ATOM 915 CD LYS A 60 -7.485 7.208 7.490 1.00 0.00 C ATOM 916 CE LYS A 60 -7.354 5.985 8.412 1.00 0.00 C ATOM 917 NZ LYS A 60 -8.534 5.786 9.288 1.00 0.00 N ATOM 0 H LYS A 60 -6.271 4.529 3.655 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.831 7.287 3.699 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.369 6.005 5.148 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -6.002 5.271 5.962 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -5.376 7.335 7.011 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -6.402 8.282 5.952 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -7.525 8.112 8.098 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -8.429 7.147 6.948 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -7.207 5.093 7.803 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -6.464 6.098 9.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -8.386 4.947 9.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -8.663 6.623 9.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -9.382 5.648 8.702 1.00 0.00 H new ATOM 931 N GLY A 61 -3.256 5.535 4.831 1.00 0.00 N ATOM 932 CA GLY A 61 -1.850 5.638 5.195 1.00 0.00 C ATOM 933 C GLY A 61 -0.962 6.222 4.105 1.00 0.00 C ATOM 934 O GLY A 61 -0.182 7.137 4.355 1.00 0.00 O ATOM 0 H GLY A 61 -3.611 4.579 4.821 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.762 6.256 6.089 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.481 4.646 5.456 1.00 0.00 H new ATOM 938 N ILE A 62 -1.041 5.698 2.885 1.00 0.00 N ATOM 939 CA ILE A 62 -0.180 6.204 1.817 1.00 0.00 C ATOM 940 C ILE A 62 -0.590 7.588 1.373 1.00 0.00 C ATOM 941 O ILE A 62 0.269 8.438 1.139 1.00 0.00 O ATOM 942 CB ILE A 62 -0.101 5.180 0.695 1.00 0.00 C ATOM 943 CG1 ILE A 62 0.910 5.507 -0.423 1.00 0.00 C ATOM 944 CG2 ILE A 62 -1.435 4.806 0.046 1.00 0.00 C ATOM 945 CD1 ILE A 62 2.355 5.603 0.063 1.00 0.00 C ATOM 0 H ILE A 62 -1.673 4.945 2.614 1.00 0.00 H new ATOM 0 HA ILE A 62 0.834 6.333 2.195 1.00 0.00 H new ATOM 0 HB ILE A 62 0.261 4.315 1.250 1.00 0.00 H new ATOM 0 HG12 ILE A 62 0.846 4.739 -1.194 1.00 0.00 H new ATOM 0 HG13 ILE A 62 0.630 6.452 -0.889 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -1.264 4.070 -0.740 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -2.100 4.384 0.799 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -1.893 5.697 -0.384 1.00 0.00 H new ATOM 0 HD11 ILE A 62 3.007 5.835 -0.779 1.00 0.00 H new ATOM 0 HD12 ILE A 62 2.435 6.390 0.812 1.00 0.00 H new ATOM 0 HD13 ILE A 62 2.655 4.652 0.503 1.00 0.00 H new ATOM 957 N LEU A 63 -1.899 7.822 1.280 1.00 0.00 N ATOM 958 CA LEU A 63 -2.397 9.129 0.888 1.00 0.00 C ATOM 959 C LEU A 63 -1.928 10.144 1.929 1.00 0.00 C ATOM 960 O LEU A 63 -1.668 11.288 1.573 1.00 0.00 O ATOM 961 CB LEU A 63 -3.933 9.126 0.748 1.00 0.00 C ATOM 962 CG LEU A 63 -4.472 8.754 -0.652 1.00 0.00 C ATOM 963 CD1 LEU A 63 -4.255 9.908 -1.630 1.00 0.00 C ATOM 964 CD2 LEU A 63 -3.880 7.480 -1.268 1.00 0.00 C ATOM 0 H LEU A 63 -2.622 7.128 1.470 1.00 0.00 H new ATOM 0 HA LEU A 63 -2.003 9.399 -0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -4.345 8.426 1.475 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -4.306 10.116 1.011 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.531 8.554 -0.488 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -4.640 9.631 -2.611 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -4.781 10.793 -1.271 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -3.190 10.125 -1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -4.325 7.309 -2.248 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -2.801 7.594 -1.374 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -4.093 6.630 -0.620 1.00 0.00 H new ATOM 976 N ASP A 64 -1.837 9.725 3.192 1.00 0.00 N ATOM 977 CA ASP A 64 -1.411 10.530 4.353 1.00 0.00 C ATOM 978 C ASP A 64 0.093 10.783 4.334 1.00 0.00 C ATOM 979 O ASP A 64 0.576 11.821 4.789 1.00 0.00 O ATOM 980 CB ASP A 64 -1.802 9.810 5.657 1.00 0.00 C ATOM 981 CG ASP A 64 -1.025 10.184 6.924 1.00 0.00 C ATOM 982 OD1 ASP A 64 -1.511 11.010 7.731 1.00 0.00 O ATOM 983 OD2 ASP A 64 -0.050 9.464 7.240 1.00 0.00 O ATOM 0 H ASP A 64 -2.069 8.767 3.453 1.00 0.00 H new ATOM 0 HA ASP A 64 -1.916 11.494 4.299 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -2.860 9.997 5.842 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -1.691 8.738 5.497 1.00 0.00 H new ATOM 988 N HIS A 65 0.829 9.815 3.799 1.00 0.00 N ATOM 989 CA HIS A 65 2.269 9.841 3.722 1.00 0.00 C ATOM 990 C HIS A 65 2.675 10.953 2.781 1.00 0.00 C ATOM 991 O HIS A 65 3.446 11.831 3.174 1.00 0.00 O ATOM 992 CB HIS A 65 2.824 8.469 3.320 1.00 0.00 C ATOM 993 CG HIS A 65 4.328 8.427 3.221 1.00 0.00 C ATOM 994 ND1 HIS A 65 5.225 8.781 4.205 1.00 0.00 N ATOM 995 CD2 HIS A 65 5.044 8.038 2.122 1.00 0.00 C ATOM 996 CE1 HIS A 65 6.464 8.624 3.706 1.00 0.00 C ATOM 997 NE2 HIS A 65 6.400 8.127 2.458 1.00 0.00 N ATOM 0 H HIS A 65 0.420 8.971 3.398 1.00 0.00 H new ATOM 0 HA HIS A 65 2.702 10.050 4.700 1.00 0.00 H new ATOM 0 HB2 HIS A 65 2.496 7.727 4.048 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.398 8.182 2.359 1.00 0.00 H new ATOM 0 HD2 HIS A 65 4.639 7.721 1.172 1.00 0.00 H new ATOM 0 HE1 HIS A 65 7.377 8.862 4.231 1.00 0.00 H new ATOM 0 HE2 HIS A 65 7.190 7.865 1.868 1.00 0.00 H new ATOM 1005 N ARG A 66 2.138 10.938 1.558 1.00 0.00 N ATOM 1006 CA ARG A 66 2.498 11.997 0.616 1.00 0.00 C ATOM 1007 C ARG A 66 1.877 13.315 1.043 1.00 0.00 C ATOM 1008 O ARG A 66 2.511 14.359 0.923 1.00 0.00 O ATOM 1009 CB ARG A 66 2.113 11.622 -0.811 1.00 0.00 C ATOM 1010 CG ARG A 66 0.627 11.817 -1.169 1.00 0.00 C ATOM 1011 CD ARG A 66 -0.013 10.512 -1.526 1.00 0.00 C ATOM 1012 NE ARG A 66 0.650 9.884 -2.685 1.00 0.00 N ATOM 1013 CZ ARG A 66 0.447 10.191 -3.974 1.00 0.00 C ATOM 1014 NH1 ARG A 66 -0.566 10.972 -4.345 1.00 0.00 N ATOM 1015 NH2 ARG A 66 1.274 9.708 -4.891 1.00 0.00 N ATOM 0 H ARG A 66 1.483 10.239 1.209 1.00 0.00 H new ATOM 0 HA ARG A 66 3.581 12.119 0.628 1.00 0.00 H new ATOM 0 HB2 ARG A 66 2.716 12.215 -1.499 1.00 0.00 H new ATOM 0 HB3 ARG A 66 2.375 10.577 -0.977 1.00 0.00 H new ATOM 0 HG2 ARG A 66 0.102 12.265 -0.326 1.00 0.00 H new ATOM 0 HG3 ARG A 66 0.538 12.511 -2.005 1.00 0.00 H new ATOM 0 HD2 ARG A 66 0.031 9.838 -0.671 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -1.067 10.672 -1.751 1.00 0.00 H new ATOM 0 HE ARG A 66 1.327 9.147 -2.487 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -1.204 11.348 -3.643 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -0.704 11.194 -5.331 1.00 0.00 H new ATOM 0 HH21 ARG A 66 2.053 9.111 -4.612 1.00 0.00 H new ATOM 0 HH22 ARG A 66 1.132 9.933 -5.876 1.00 0.00 H new ATOM 1029 N GLN A 67 0.663 13.244 1.604 1.00 0.00 N ATOM 1030 CA GLN A 67 -0.057 14.425 2.057 1.00 0.00 C ATOM 1031 C GLN A 67 0.778 15.206 3.067 1.00 0.00 C ATOM 1032 O GLN A 67 0.712 16.437 3.091 1.00 0.00 O ATOM 1033 CB GLN A 67 -1.396 13.975 2.641 1.00 0.00 C ATOM 1034 CG GLN A 67 -2.105 14.986 3.520 1.00 0.00 C ATOM 1035 CD GLN A 67 -3.492 14.478 3.890 1.00 0.00 C ATOM 1036 OE1 GLN A 67 -4.434 14.573 3.107 1.00 0.00 O ATOM 1037 NE2 GLN A 67 -3.658 13.872 5.052 1.00 0.00 N ATOM 0 H GLN A 67 0.161 12.369 1.753 1.00 0.00 H new ATOM 0 HA GLN A 67 -0.246 15.101 1.223 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -2.059 13.709 1.818 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.231 13.068 3.223 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -1.522 15.166 4.423 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -2.186 15.940 2.998 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -2.876 13.793 5.702 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -4.568 13.483 5.299 1.00 0.00 H new ATOM 1046 N LEU A 68 1.563 14.507 3.887 1.00 0.00 N ATOM 1047 CA LEU A 68 2.404 15.142 4.881 1.00 0.00 C ATOM 1048 C LEU A 68 3.848 15.336 4.427 1.00 0.00 C ATOM 1049 O LEU A 68 4.506 16.185 5.022 1.00 0.00 O ATOM 1050 CB LEU A 68 2.303 14.353 6.187 1.00 0.00 C ATOM 1051 CG LEU A 68 0.933 14.539 6.867 1.00 0.00 C ATOM 1052 CD1 LEU A 68 0.834 13.579 8.047 1.00 0.00 C ATOM 1053 CD2 LEU A 68 0.719 15.969 7.381 1.00 0.00 C ATOM 0 H LEU A 68 1.628 13.489 3.875 1.00 0.00 H new ATOM 0 HA LEU A 68 2.037 16.156 5.040 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.467 13.295 5.985 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.092 14.674 6.867 1.00 0.00 H new ATOM 0 HG LEU A 68 0.166 14.336 6.119 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -0.132 13.702 8.536 1.00 0.00 H new ATOM 0 HD12 LEU A 68 0.933 12.553 7.691 1.00 0.00 H new ATOM 0 HD13 LEU A 68 1.631 13.794 8.759 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -0.262 16.044 7.851 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.491 16.212 8.111 1.00 0.00 H new ATOM 0 HD23 LEU A 68 0.776 16.668 6.546 1.00 0.00 H new