USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 487 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 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 60 HIS :FLIP no HE2:sc= -2.83 F(o=-4.9!,f=-2.8) USER MOD Set 2.1: A 11 THR OG1 : rot -75:sc= -0.0252 USER MOD Set 2.2: A 14 GLN : amide:sc= -0.436 X(o=-0.46,f=-0.49) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.1) USER MOD Single : A 25 CYS SG : rot 33:sc= 0.417 USER MOD Single : A 26 GLN : amide:sc= -0.272 X(o=-0.27,f=-0.27) USER MOD Single : A 33 TYR OH : rot 123:sc= 0.0195 USER MOD Single : A 34 GLN : amide:sc= -0.504 X(o=-0.5,f=-0.006) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.141 K(o=-0.14,f=-1.8!) USER MOD Single : A 40 THR OG1 : rot -69:sc= 1.02 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot -175:sc= 1.37 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ -158:sc= -0.108 (180deg=-0.465) USER MOD ----------------------------------------------------------------- ATOM 134 N THR A 11 12.075 -3.065 -6.988 1.00 0.00 N ATOM 135 CA THR A 11 12.245 -2.176 -8.131 1.00 0.00 C ATOM 136 C THR A 11 11.076 -1.205 -8.250 1.00 0.00 C ATOM 137 O THR A 11 9.941 -1.539 -7.912 1.00 0.00 O ATOM 138 CB THR A 11 12.375 -2.969 -9.445 1.00 0.00 C ATOM 139 OG1 THR A 11 11.124 -3.587 -9.770 1.00 0.00 O ATOM 140 CG2 THR A 11 13.457 -4.033 -9.330 1.00 0.00 C ATOM 0 HA THR A 11 13.164 -1.615 -7.962 1.00 0.00 H new ATOM 0 HB THR A 11 12.653 -2.274 -10.237 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.980 -4.361 -9.186 1.00 0.00 H new ATOM 0 HG21 THR A 11 13.531 -4.580 -10.270 1.00 0.00 H new ATOM 0 HG22 THR A 11 14.413 -3.558 -9.111 1.00 0.00 H new ATOM 0 HG23 THR A 11 13.203 -4.725 -8.527 1.00 0.00 H new ATOM 148 N LYS A 12 11.361 -0.001 -8.734 1.00 0.00 N ATOM 149 CA LYS A 12 10.333 1.020 -8.901 1.00 0.00 C ATOM 150 C LYS A 12 9.056 0.417 -9.476 1.00 0.00 C ATOM 151 O LYS A 12 7.951 0.788 -9.080 1.00 0.00 O ATOM 152 CB LYS A 12 10.839 2.138 -9.816 1.00 0.00 C ATOM 153 CG LYS A 12 9.919 3.345 -9.867 1.00 0.00 C ATOM 154 CD LYS A 12 10.536 4.483 -10.662 1.00 0.00 C ATOM 155 CE LYS A 12 11.463 5.327 -9.800 1.00 0.00 C ATOM 156 NZ LYS A 12 11.979 6.514 -10.537 1.00 0.00 N ATOM 0 H LYS A 12 12.296 0.292 -9.018 1.00 0.00 H new ATOM 0 HA LYS A 12 10.107 1.437 -7.919 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.824 2.457 -9.476 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.963 1.743 -10.824 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.968 3.060 -10.316 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.704 3.683 -8.853 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.092 4.078 -11.507 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.746 5.112 -11.072 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.930 5.657 -8.909 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.301 4.717 -9.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.607 7.063 -9.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.510 6.199 -11.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.181 7.110 -10.837 1.00 0.00 H new ATOM 170 N GLU A 13 9.215 -0.515 -10.410 1.00 0.00 N ATOM 171 CA GLU A 13 8.073 -1.169 -11.038 1.00 0.00 C ATOM 172 C GLU A 13 7.273 -1.968 -10.014 1.00 0.00 C ATOM 173 O GLU A 13 6.109 -1.667 -9.750 1.00 0.00 O ATOM 174 CB GLU A 13 8.541 -2.090 -12.167 1.00 0.00 C ATOM 175 CG GLU A 13 8.709 -1.382 -13.500 1.00 0.00 C ATOM 176 CD GLU A 13 9.604 -2.145 -14.458 1.00 0.00 C ATOM 177 OE1 GLU A 13 9.342 -3.344 -14.689 1.00 0.00 O ATOM 178 OE2 GLU A 13 10.568 -1.542 -14.976 1.00 0.00 O ATOM 0 H GLU A 13 10.123 -0.834 -10.748 1.00 0.00 H new ATOM 0 HA GLU A 13 7.428 -0.395 -11.454 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.491 -2.544 -11.884 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.822 -2.901 -12.284 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.730 -1.241 -13.958 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.127 -0.390 -13.330 1.00 0.00 H new ATOM 185 N GLN A 14 7.905 -2.987 -9.442 1.00 0.00 N ATOM 186 CA GLN A 14 7.252 -3.830 -8.447 1.00 0.00 C ATOM 187 C GLN A 14 6.612 -2.984 -7.352 1.00 0.00 C ATOM 188 O GLN A 14 5.447 -3.179 -7.003 1.00 0.00 O ATOM 189 CB GLN A 14 8.259 -4.805 -7.833 1.00 0.00 C ATOM 190 CG GLN A 14 8.905 -5.733 -8.849 1.00 0.00 C ATOM 191 CD GLN A 14 10.130 -6.436 -8.300 1.00 0.00 C ATOM 192 OE1 GLN A 14 11.126 -5.797 -7.958 1.00 0.00 O ATOM 193 NE2 GLN A 14 10.065 -7.760 -8.213 1.00 0.00 N ATOM 0 H GLN A 14 8.868 -3.249 -9.650 1.00 0.00 H new ATOM 0 HA GLN A 14 6.467 -4.397 -8.947 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.038 -4.237 -7.325 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.756 -5.404 -7.074 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.177 -6.478 -9.170 1.00 0.00 H new ATOM 0 HG3 GLN A 14 9.185 -5.160 -9.733 1.00 0.00 H new ATOM 0 HE21 GLN A 14 9.220 -8.250 -8.508 1.00 0.00 H new ATOM 0 HE22 GLN A 14 10.860 -8.287 -7.852 1.00 0.00 H new ATOM 202 N LEU A 15 7.380 -2.044 -6.813 1.00 0.00 N ATOM 203 CA LEU A 15 6.888 -1.167 -5.756 1.00 0.00 C ATOM 204 C LEU A 15 5.611 -0.456 -6.189 1.00 0.00 C ATOM 205 O LEU A 15 4.680 -0.295 -5.401 1.00 0.00 O ATOM 206 CB LEU A 15 7.956 -0.139 -5.381 1.00 0.00 C ATOM 207 CG LEU A 15 8.988 -0.590 -4.346 1.00 0.00 C ATOM 208 CD1 LEU A 15 9.907 0.563 -3.971 1.00 0.00 C ATOM 209 CD2 LEU A 15 8.296 -1.146 -3.110 1.00 0.00 C ATOM 0 H LEU A 15 8.346 -1.869 -7.090 1.00 0.00 H new ATOM 0 HA LEU A 15 6.662 -1.781 -4.884 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.485 0.153 -6.288 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.456 0.752 -5.002 1.00 0.00 H new ATOM 0 HG LEU A 15 9.594 -1.382 -4.786 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.635 0.223 -3.234 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.429 0.916 -4.860 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.317 1.377 -3.550 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.046 -1.462 -2.384 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.666 -0.374 -2.668 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.680 -2.000 -3.391 1.00 0.00 H new ATOM 221 N ALA A 16 5.573 -0.033 -7.449 1.00 0.00 N ATOM 222 CA ALA A 16 4.409 0.658 -7.989 1.00 0.00 C ATOM 223 C ALA A 16 3.126 -0.108 -7.683 1.00 0.00 C ATOM 224 O ALA A 16 2.153 0.464 -7.191 1.00 0.00 O ATOM 225 CB ALA A 16 4.562 0.857 -9.489 1.00 0.00 C ATOM 0 H ALA A 16 6.336 -0.157 -8.115 1.00 0.00 H new ATOM 0 HA ALA A 16 4.342 1.635 -7.510 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.685 1.374 -9.879 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.453 1.453 -9.688 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.658 -0.113 -9.977 1.00 0.00 H new ATOM 231 N ILE A 17 3.131 -1.404 -7.978 1.00 0.00 N ATOM 232 CA ILE A 17 1.967 -2.247 -7.734 1.00 0.00 C ATOM 233 C ILE A 17 1.563 -2.214 -6.264 1.00 0.00 C ATOM 234 O ILE A 17 0.376 -2.195 -5.935 1.00 0.00 O ATOM 235 CB ILE A 17 2.233 -3.706 -8.149 1.00 0.00 C ATOM 236 CG1 ILE A 17 2.594 -3.779 -9.634 1.00 0.00 C ATOM 237 CG2 ILE A 17 1.017 -4.571 -7.851 1.00 0.00 C ATOM 238 CD1 ILE A 17 3.494 -4.944 -9.981 1.00 0.00 C ATOM 0 H ILE A 17 3.928 -1.893 -8.386 1.00 0.00 H new ATOM 0 HA ILE A 17 1.154 -1.847 -8.341 1.00 0.00 H new ATOM 0 HB ILE A 17 3.075 -4.085 -7.571 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.677 -3.852 -10.219 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.086 -2.851 -9.926 1.00 0.00 H new ATOM 0 HG21 ILE A 17 1.220 -5.599 -8.150 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.801 -4.539 -6.783 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.158 -4.195 -8.406 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.708 -4.933 -11.050 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.427 -4.862 -9.423 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.996 -5.878 -9.721 1.00 0.00 H new ATOM 250 N LEU A 18 2.558 -2.205 -5.383 1.00 0.00 N ATOM 251 CA LEU A 18 2.306 -2.172 -3.946 1.00 0.00 C ATOM 252 C LEU A 18 1.709 -0.832 -3.528 1.00 0.00 C ATOM 253 O LEU A 18 0.629 -0.778 -2.940 1.00 0.00 O ATOM 254 CB LEU A 18 3.603 -2.428 -3.176 1.00 0.00 C ATOM 255 CG LEU A 18 3.913 -3.889 -2.851 1.00 0.00 C ATOM 256 CD1 LEU A 18 5.331 -4.028 -2.317 1.00 0.00 C ATOM 257 CD2 LEU A 18 2.908 -4.438 -1.849 1.00 0.00 C ATOM 0 H LEU A 18 3.545 -2.220 -5.638 1.00 0.00 H new ATOM 0 HA LEU A 18 1.588 -2.958 -3.709 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.432 -2.022 -3.755 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.563 -1.869 -2.241 1.00 0.00 H new ATOM 0 HG LEU A 18 3.834 -4.470 -3.770 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.534 -5.075 -2.091 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.039 -3.675 -3.067 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.438 -3.434 -1.410 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.145 -5.479 -1.630 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.954 -3.854 -0.930 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.904 -4.375 -2.269 1.00 0.00 H new ATOM 269 N LYS A 19 2.418 0.248 -3.838 1.00 0.00 N ATOM 270 CA LYS A 19 1.958 1.589 -3.499 1.00 0.00 C ATOM 271 C LYS A 19 0.455 1.723 -3.726 1.00 0.00 C ATOM 272 O LYS A 19 -0.252 2.329 -2.922 1.00 0.00 O ATOM 273 CB LYS A 19 2.705 2.633 -4.332 1.00 0.00 C ATOM 274 CG LYS A 19 4.162 2.797 -3.936 1.00 0.00 C ATOM 275 CD LYS A 19 4.772 4.042 -4.558 1.00 0.00 C ATOM 276 CE LYS A 19 6.278 4.088 -4.352 1.00 0.00 C ATOM 277 NZ LYS A 19 6.958 4.895 -5.403 1.00 0.00 N ATOM 0 H LYS A 19 3.314 0.220 -4.324 1.00 0.00 H new ATOM 0 HA LYS A 19 2.165 1.760 -2.443 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.652 2.352 -5.384 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.200 3.594 -4.233 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.241 2.856 -2.850 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.726 1.919 -4.249 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.549 4.064 -5.625 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.317 4.930 -4.119 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.498 4.510 -3.371 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.676 3.073 -4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.983 4.902 -5.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.770 4.478 -6.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.597 5.870 -5.380 1.00 0.00 H new ATOM 291 N SER A 20 -0.025 1.151 -4.825 1.00 0.00 N ATOM 292 CA SER A 20 -1.444 1.208 -5.159 1.00 0.00 C ATOM 293 C SER A 20 -2.269 0.398 -4.163 1.00 0.00 C ATOM 294 O SER A 20 -3.380 0.785 -3.801 1.00 0.00 O ATOM 295 CB SER A 20 -1.677 0.684 -6.577 1.00 0.00 C ATOM 296 OG SER A 20 -2.903 1.163 -7.102 1.00 0.00 O ATOM 0 H SER A 20 0.547 0.643 -5.499 1.00 0.00 H new ATOM 0 HA SER A 20 -1.763 2.249 -5.107 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.855 0.994 -7.222 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.682 -0.406 -6.569 1.00 0.00 H new ATOM 0 HG SER A 20 -3.028 0.815 -8.010 1.00 0.00 H new ATOM 302 N PHE A 21 -1.717 -0.728 -3.724 1.00 0.00 N ATOM 303 CA PHE A 21 -2.401 -1.594 -2.771 1.00 0.00 C ATOM 304 C PHE A 21 -2.474 -0.938 -1.395 1.00 0.00 C ATOM 305 O PHE A 21 -3.546 -0.840 -0.798 1.00 0.00 O ATOM 306 CB PHE A 21 -1.685 -2.942 -2.669 1.00 0.00 C ATOM 307 CG PHE A 21 -2.594 -4.077 -2.294 1.00 0.00 C ATOM 308 CD1 PHE A 21 -2.963 -4.280 -0.974 1.00 0.00 C ATOM 309 CD2 PHE A 21 -3.079 -4.942 -3.262 1.00 0.00 C ATOM 310 CE1 PHE A 21 -3.800 -5.324 -0.626 1.00 0.00 C ATOM 311 CE2 PHE A 21 -3.917 -5.987 -2.920 1.00 0.00 C ATOM 312 CZ PHE A 21 -4.276 -6.179 -1.601 1.00 0.00 C ATOM 0 H PHE A 21 -0.798 -1.062 -4.013 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.417 -1.757 -3.131 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.212 -3.166 -3.625 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.888 -2.866 -1.929 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.592 -3.615 -0.208 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.799 -4.798 -4.295 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.081 -5.471 0.406 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.290 -6.653 -3.684 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.928 -6.997 -1.332 1.00 0.00 H new ATOM 322 N PHE A 22 -1.326 -0.491 -0.898 1.00 0.00 N ATOM 323 CA PHE A 22 -1.258 0.155 0.408 1.00 0.00 C ATOM 324 C PHE A 22 -2.357 1.202 0.554 1.00 0.00 C ATOM 325 O PHE A 22 -3.027 1.276 1.586 1.00 0.00 O ATOM 326 CB PHE A 22 0.113 0.805 0.608 1.00 0.00 C ATOM 327 CG PHE A 22 0.335 1.318 2.002 1.00 0.00 C ATOM 328 CD1 PHE A 22 0.427 0.441 3.070 1.00 0.00 C ATOM 329 CD2 PHE A 22 0.452 2.677 2.244 1.00 0.00 C ATOM 330 CE1 PHE A 22 0.630 0.910 4.354 1.00 0.00 C ATOM 331 CE2 PHE A 22 0.657 3.153 3.525 1.00 0.00 C ATOM 332 CZ PHE A 22 0.747 2.268 4.582 1.00 0.00 C ATOM 0 H PHE A 22 -0.430 -0.564 -1.380 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.405 -0.608 1.172 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.889 0.078 0.369 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.221 1.630 -0.096 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.339 -0.621 2.897 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.382 3.373 1.421 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.697 0.216 5.179 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.747 4.215 3.700 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.908 2.637 5.584 1.00 0.00 H new ATOM 342 N LEU A 23 -2.537 2.011 -0.484 1.00 0.00 N ATOM 343 CA LEU A 23 -3.555 3.057 -0.472 1.00 0.00 C ATOM 344 C LEU A 23 -4.944 2.461 -0.267 1.00 0.00 C ATOM 345 O LEU A 23 -5.690 2.891 0.613 1.00 0.00 O ATOM 346 CB LEU A 23 -3.515 3.850 -1.779 1.00 0.00 C ATOM 347 CG LEU A 23 -2.165 4.463 -2.151 1.00 0.00 C ATOM 348 CD1 LEU A 23 -2.015 4.548 -3.662 1.00 0.00 C ATOM 349 CD2 LEU A 23 -2.013 5.840 -1.520 1.00 0.00 C ATOM 0 H LEU A 23 -1.992 1.963 -1.345 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.342 3.729 0.359 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.828 3.192 -2.590 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.251 4.652 -1.717 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.376 3.818 -1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.048 4.987 -3.908 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.079 3.548 -4.091 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.810 5.170 -4.072 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.046 6.262 -1.795 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.809 6.494 -1.877 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.075 5.752 -0.435 1.00 0.00 H new ATOM 361 N GLN A 24 -5.284 1.469 -1.083 1.00 0.00 N ATOM 362 CA GLN A 24 -6.583 0.814 -0.990 1.00 0.00 C ATOM 363 C GLN A 24 -6.775 0.178 0.383 1.00 0.00 C ATOM 364 O GLN A 24 -7.886 0.144 0.912 1.00 0.00 O ATOM 365 CB GLN A 24 -6.722 -0.248 -2.082 1.00 0.00 C ATOM 366 CG GLN A 24 -6.846 0.330 -3.482 1.00 0.00 C ATOM 367 CD GLN A 24 -8.120 1.130 -3.672 1.00 0.00 C ATOM 368 OE1 GLN A 24 -9.221 0.628 -3.446 1.00 0.00 O ATOM 369 NE2 GLN A 24 -7.976 2.383 -4.089 1.00 0.00 N ATOM 0 H GLN A 24 -4.678 1.101 -1.816 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.354 1.571 -1.130 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.856 -0.909 -2.046 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.599 -0.860 -1.872 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.987 0.969 -3.685 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.819 -0.481 -4.210 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.044 2.758 -4.264 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.798 2.970 -4.234 1.00 0.00 H new ATOM 378 N CYS A 25 -5.685 -0.325 0.953 1.00 0.00 N ATOM 379 CA CYS A 25 -5.734 -0.962 2.265 1.00 0.00 C ATOM 380 C CYS A 25 -4.359 -0.952 2.925 1.00 0.00 C ATOM 381 O CYS A 25 -3.395 -1.487 2.378 1.00 0.00 O ATOM 382 CB CYS A 25 -6.242 -2.398 2.139 1.00 0.00 C ATOM 383 SG CYS A 25 -8.039 -2.560 2.268 1.00 0.00 S ATOM 0 H CYS A 25 -4.758 -0.304 0.528 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.422 -0.395 2.892 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.919 -2.803 1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.777 -3.006 2.915 1.00 0.00 H new ATOM 0 HG CYS A 25 -8.607 -1.507 1.759 1.00 0.00 H new ATOM 389 N GLN A 26 -4.277 -0.339 4.101 1.00 0.00 N ATOM 390 CA GLN A 26 -3.019 -0.258 4.834 1.00 0.00 C ATOM 391 C GLN A 26 -2.537 -1.646 5.244 1.00 0.00 C ATOM 392 O GLN A 26 -1.335 -1.900 5.314 1.00 0.00 O ATOM 393 CB GLN A 26 -3.182 0.624 6.073 1.00 0.00 C ATOM 394 CG GLN A 26 -3.260 2.109 5.756 1.00 0.00 C ATOM 395 CD GLN A 26 -4.642 2.537 5.302 1.00 0.00 C ATOM 396 OE1 GLN A 26 -5.571 2.629 6.105 1.00 0.00 O ATOM 397 NE2 GLN A 26 -4.784 2.802 4.009 1.00 0.00 N ATOM 0 H GLN A 26 -5.066 0.109 4.567 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.272 0.186 4.176 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.086 0.326 6.604 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.344 0.448 6.747 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.979 2.681 6.640 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.535 2.349 4.978 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.986 2.712 3.379 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.691 3.095 3.645 1.00 0.00 H new ATOM 406 N TRP A 27 -3.483 -2.539 5.513 1.00 0.00 N ATOM 407 CA TRP A 27 -3.154 -3.902 5.916 1.00 0.00 C ATOM 408 C TRP A 27 -3.756 -4.916 4.950 1.00 0.00 C ATOM 409 O TRP A 27 -4.945 -4.859 4.637 1.00 0.00 O ATOM 410 CB TRP A 27 -3.657 -4.171 7.335 1.00 0.00 C ATOM 411 CG TRP A 27 -3.254 -3.113 8.318 1.00 0.00 C ATOM 412 CD1 TRP A 27 -3.695 -1.821 8.359 1.00 0.00 C ATOM 413 CD2 TRP A 27 -2.328 -3.258 9.401 1.00 0.00 C ATOM 414 NE1 TRP A 27 -3.099 -1.154 9.401 1.00 0.00 N ATOM 415 CE2 TRP A 27 -2.257 -2.013 10.057 1.00 0.00 C ATOM 416 CE3 TRP A 27 -1.555 -4.317 9.882 1.00 0.00 C ATOM 417 CZ2 TRP A 27 -1.442 -1.802 11.166 1.00 0.00 C ATOM 418 CZ3 TRP A 27 -0.746 -4.106 10.982 1.00 0.00 C ATOM 419 CH2 TRP A 27 -0.695 -2.857 11.615 1.00 0.00 C ATOM 0 H TRP A 27 -4.483 -2.344 5.459 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.069 -4.008 5.896 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -4.744 -4.247 7.319 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.275 -5.135 7.672 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.408 -1.388 7.673 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.258 -0.177 9.647 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -1.589 -5.284 9.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.401 -0.840 11.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.143 -4.918 11.360 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -0.054 -2.724 12.474 1.00 0.00 H new ATOM 430 N ALA A 28 -2.928 -5.843 4.479 1.00 0.00 N ATOM 431 CA ALA A 28 -3.381 -6.871 3.550 1.00 0.00 C ATOM 432 C ALA A 28 -3.477 -8.228 4.238 1.00 0.00 C ATOM 433 O ALA A 28 -2.791 -8.483 5.227 1.00 0.00 O ATOM 434 CB ALA A 28 -2.445 -6.948 2.353 1.00 0.00 C ATOM 0 H ALA A 28 -1.940 -5.903 4.726 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.377 -6.599 3.202 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.794 -7.720 1.667 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.430 -5.986 1.840 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.439 -7.194 2.693 1.00 0.00 H new ATOM 440 N ARG A 29 -4.333 -9.096 3.707 1.00 0.00 N ATOM 441 CA ARG A 29 -4.520 -10.427 4.272 1.00 0.00 C ATOM 442 C ARG A 29 -3.839 -11.484 3.408 1.00 0.00 C ATOM 443 O ARG A 29 -3.500 -11.231 2.252 1.00 0.00 O ATOM 444 CB ARG A 29 -6.011 -10.743 4.404 1.00 0.00 C ATOM 445 CG ARG A 29 -6.721 -9.902 5.452 1.00 0.00 C ATOM 446 CD ARG A 29 -8.100 -10.459 5.771 1.00 0.00 C ATOM 447 NE ARG A 29 -8.662 -9.867 6.982 1.00 0.00 N ATOM 448 CZ ARG A 29 -9.274 -8.689 7.009 1.00 0.00 C ATOM 449 NH1 ARG A 29 -9.404 -7.980 5.896 1.00 0.00 N ATOM 450 NH2 ARG A 29 -9.760 -8.218 8.151 1.00 0.00 N ATOM 0 H ARG A 29 -4.907 -8.901 2.887 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.064 -10.442 5.262 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.493 -10.589 3.439 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.130 -11.797 4.655 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.121 -9.869 6.361 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.815 -8.876 5.095 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.770 -10.272 4.932 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.035 -11.540 5.892 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.580 -10.387 7.855 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.033 -8.339 5.016 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.875 -7.075 5.920 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.663 -8.761 9.009 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.230 -7.313 8.171 1.00 0.00 H new ATOM 464 N ARG A 30 -3.642 -12.669 3.977 1.00 0.00 N ATOM 465 CA ARG A 30 -3.001 -13.764 3.259 1.00 0.00 C ATOM 466 C ARG A 30 -3.670 -13.994 1.907 1.00 0.00 C ATOM 467 O ARG A 30 -3.014 -14.369 0.936 1.00 0.00 O ATOM 468 CB ARG A 30 -3.053 -15.047 4.091 1.00 0.00 C ATOM 469 CG ARG A 30 -4.464 -15.485 4.447 1.00 0.00 C ATOM 470 CD ARG A 30 -4.472 -16.855 5.107 1.00 0.00 C ATOM 471 NE ARG A 30 -5.800 -17.463 5.090 1.00 0.00 N ATOM 472 CZ ARG A 30 -6.810 -17.044 5.844 1.00 0.00 C ATOM 473 NH1 ARG A 30 -6.644 -16.021 6.671 1.00 0.00 N ATOM 474 NH2 ARG A 30 -7.989 -17.648 5.773 1.00 0.00 N ATOM 0 H ARG A 30 -3.917 -12.895 4.933 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.960 -13.492 3.087 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.561 -15.848 3.539 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.485 -14.898 5.009 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.915 -14.754 5.118 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.077 -15.510 3.546 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.767 -17.509 4.593 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.129 -16.763 6.137 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.961 -18.253 4.465 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.739 -15.554 6.729 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.421 -15.701 7.249 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.121 -18.436 5.139 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.763 -17.325 6.353 1.00 0.00 H new ATOM 488 N GLU A 31 -4.979 -13.767 1.854 1.00 0.00 N ATOM 489 CA GLU A 31 -5.736 -13.951 0.621 1.00 0.00 C ATOM 490 C GLU A 31 -5.311 -12.935 -0.435 1.00 0.00 C ATOM 491 O GLU A 31 -5.412 -13.192 -1.635 1.00 0.00 O ATOM 492 CB GLU A 31 -7.236 -13.822 0.894 1.00 0.00 C ATOM 493 CG GLU A 31 -7.638 -12.471 1.460 1.00 0.00 C ATOM 494 CD GLU A 31 -9.141 -12.314 1.583 1.00 0.00 C ATOM 495 OE1 GLU A 31 -9.868 -12.866 0.731 1.00 0.00 O ATOM 496 OE2 GLU A 31 -9.590 -11.638 2.532 1.00 0.00 O ATOM 0 H GLU A 31 -5.537 -13.456 2.649 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.527 -14.952 0.242 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.782 -13.995 -0.034 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.538 -14.603 1.592 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.181 -12.342 2.441 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.245 -11.681 0.819 1.00 0.00 H new ATOM 503 N ASP A 32 -4.835 -11.781 0.020 1.00 0.00 N ATOM 504 CA ASP A 32 -4.394 -10.726 -0.885 1.00 0.00 C ATOM 505 C ASP A 32 -2.913 -10.878 -1.216 1.00 0.00 C ATOM 506 O ASP A 32 -2.507 -10.740 -2.371 1.00 0.00 O ATOM 507 CB ASP A 32 -4.651 -9.352 -0.264 1.00 0.00 C ATOM 508 CG ASP A 32 -6.071 -8.871 -0.490 1.00 0.00 C ATOM 509 OD1 ASP A 32 -6.493 -8.795 -1.664 1.00 0.00 O ATOM 510 OD2 ASP A 32 -6.762 -8.572 0.506 1.00 0.00 O ATOM 0 H ASP A 32 -4.745 -11.552 1.010 1.00 0.00 H new ATOM 0 HA ASP A 32 -4.966 -10.812 -1.809 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.452 -9.397 0.807 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.954 -8.629 -0.687 1.00 0.00 H new ATOM 515 N TYR A 33 -2.110 -11.163 -0.197 1.00 0.00 N ATOM 516 CA TYR A 33 -0.673 -11.330 -0.380 1.00 0.00 C ATOM 517 C TYR A 33 -0.378 -12.317 -1.506 1.00 0.00 C ATOM 518 O TYR A 33 0.532 -12.106 -2.307 1.00 0.00 O ATOM 519 CB TYR A 33 -0.026 -11.814 0.919 1.00 0.00 C ATOM 520 CG TYR A 33 0.054 -10.749 1.989 1.00 0.00 C ATOM 521 CD1 TYR A 33 0.490 -9.464 1.687 1.00 0.00 C ATOM 522 CD2 TYR A 33 -0.305 -11.027 3.302 1.00 0.00 C ATOM 523 CE1 TYR A 33 0.565 -8.488 2.661 1.00 0.00 C ATOM 524 CE2 TYR A 33 -0.235 -10.056 4.283 1.00 0.00 C ATOM 525 CZ TYR A 33 0.201 -8.789 3.958 1.00 0.00 C ATOM 526 OH TYR A 33 0.274 -7.819 4.932 1.00 0.00 O ATOM 0 H TYR A 33 -2.430 -11.283 0.764 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.252 -10.362 -0.650 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.593 -12.662 1.304 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.979 -12.175 0.702 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.775 -9.225 0.673 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.645 -12.019 3.561 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.907 -7.495 2.409 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.520 -10.288 5.298 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.606 -7.708 5.349 1.00 0.00 H new ATOM 536 N GLN A 34 -1.156 -13.393 -1.560 1.00 0.00 N ATOM 537 CA GLN A 34 -0.979 -14.412 -2.587 1.00 0.00 C ATOM 538 C GLN A 34 -1.114 -13.808 -3.982 1.00 0.00 C ATOM 539 O GLN A 34 -0.599 -14.353 -4.958 1.00 0.00 O ATOM 540 CB GLN A 34 -2.002 -15.534 -2.404 1.00 0.00 C ATOM 541 CG GLN A 34 -3.444 -15.070 -2.529 1.00 0.00 C ATOM 542 CD GLN A 34 -4.372 -16.170 -3.007 1.00 0.00 C ATOM 543 OE1 GLN A 34 -4.268 -16.636 -4.142 1.00 0.00 O ATOM 544 NE2 GLN A 34 -5.287 -16.591 -2.142 1.00 0.00 N ATOM 0 H GLN A 34 -1.915 -13.581 -0.905 1.00 0.00 H new ATOM 0 HA GLN A 34 0.025 -14.825 -2.484 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.814 -16.310 -3.145 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.859 -15.988 -1.423 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.789 -14.704 -1.562 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.493 -14.231 -3.224 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -5.338 -16.177 -1.211 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -5.939 -17.329 -2.408 1.00 0.00 H new ATOM 553 N LYS A 35 -1.810 -12.680 -4.068 1.00 0.00 N ATOM 554 CA LYS A 35 -2.012 -12.001 -5.342 1.00 0.00 C ATOM 555 C LYS A 35 -0.845 -11.070 -5.654 1.00 0.00 C ATOM 556 O LYS A 35 -0.343 -11.042 -6.778 1.00 0.00 O ATOM 557 CB LYS A 35 -3.320 -11.206 -5.318 1.00 0.00 C ATOM 558 CG LYS A 35 -3.577 -10.418 -6.591 1.00 0.00 C ATOM 559 CD LYS A 35 -4.377 -9.157 -6.314 1.00 0.00 C ATOM 560 CE LYS A 35 -5.873 -9.428 -6.342 1.00 0.00 C ATOM 561 NZ LYS A 35 -6.656 -8.272 -5.823 1.00 0.00 N ATOM 0 H LYS A 35 -2.244 -12.216 -3.270 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.068 -12.759 -6.124 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.150 -11.893 -5.152 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.302 -10.518 -4.473 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.627 -10.153 -7.054 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.115 -11.042 -7.304 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.097 -8.754 -5.341 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.130 -8.398 -7.056 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.183 -9.647 -7.364 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.093 -10.313 -5.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.671 -8.496 -5.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.378 -8.078 -4.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.466 -7.433 -6.408 1.00 0.00 H new ATOM 575 N LEU A 36 -0.416 -10.310 -4.652 1.00 0.00 N ATOM 576 CA LEU A 36 0.694 -9.379 -4.818 1.00 0.00 C ATOM 577 C LEU A 36 1.917 -10.086 -5.392 1.00 0.00 C ATOM 578 O LEU A 36 2.584 -9.566 -6.286 1.00 0.00 O ATOM 579 CB LEU A 36 1.047 -8.730 -3.479 1.00 0.00 C ATOM 580 CG LEU A 36 0.075 -7.665 -2.971 1.00 0.00 C ATOM 581 CD1 LEU A 36 0.226 -7.476 -1.470 1.00 0.00 C ATOM 582 CD2 LEU A 36 0.298 -6.349 -3.702 1.00 0.00 C ATOM 0 H LEU A 36 -0.821 -10.321 -3.716 1.00 0.00 H new ATOM 0 HA LEU A 36 0.383 -8.604 -5.519 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.120 -9.515 -2.726 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.035 -8.279 -3.566 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.942 -8.002 -3.172 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.474 -6.714 -1.127 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.016 -8.417 -0.962 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.245 -7.161 -1.244 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.402 -5.602 -3.328 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.319 -6.007 -3.532 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.137 -6.494 -4.770 1.00 0.00 H new ATOM 594 N GLU A 37 2.204 -11.276 -4.873 1.00 0.00 N ATOM 595 CA GLU A 37 3.346 -12.055 -5.335 1.00 0.00 C ATOM 596 C GLU A 37 3.163 -12.479 -6.790 1.00 0.00 C ATOM 597 O GLU A 37 4.076 -13.026 -7.407 1.00 0.00 O ATOM 598 CB GLU A 37 3.540 -13.290 -4.453 1.00 0.00 C ATOM 599 CG GLU A 37 4.704 -14.168 -4.882 1.00 0.00 C ATOM 600 CD GLU A 37 4.314 -15.174 -5.947 1.00 0.00 C ATOM 601 OE1 GLU A 37 3.148 -15.619 -5.945 1.00 0.00 O ATOM 602 OE2 GLU A 37 5.177 -15.517 -6.783 1.00 0.00 O ATOM 0 H GLU A 37 1.661 -11.721 -4.133 1.00 0.00 H new ATOM 0 HA GLU A 37 4.233 -11.426 -5.267 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.698 -12.969 -3.423 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.625 -13.882 -4.466 1.00 0.00 H new ATOM 0 HG2 GLU A 37 5.509 -13.538 -5.260 1.00 0.00 H new ATOM 0 HG3 GLU A 37 5.095 -14.697 -4.013 1.00 0.00 H new ATOM 609 N GLN A 38 1.975 -12.223 -7.329 1.00 0.00 N ATOM 610 CA GLN A 38 1.672 -12.579 -8.710 1.00 0.00 C ATOM 611 C GLN A 38 1.794 -11.365 -9.625 1.00 0.00 C ATOM 612 O GLN A 38 2.046 -11.502 -10.823 1.00 0.00 O ATOM 613 CB GLN A 38 0.263 -13.167 -8.809 1.00 0.00 C ATOM 614 CG GLN A 38 -0.040 -13.798 -10.159 1.00 0.00 C ATOM 615 CD GLN A 38 -1.083 -14.894 -10.070 1.00 0.00 C ATOM 616 OE1 GLN A 38 -1.242 -15.532 -9.029 1.00 0.00 O ATOM 617 NE2 GLN A 38 -1.800 -15.120 -11.165 1.00 0.00 N ATOM 0 H GLN A 38 1.208 -11.771 -6.831 1.00 0.00 H new ATOM 0 HA GLN A 38 2.395 -13.328 -9.033 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.136 -13.918 -8.030 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.465 -12.379 -8.614 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.387 -13.027 -10.847 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.878 -14.209 -10.578 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -1.635 -14.567 -12.006 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -2.516 -15.846 -11.165 1.00 0.00 H new ATOM 626 N ILE A 39 1.615 -10.179 -9.054 1.00 0.00 N ATOM 627 CA ILE A 39 1.707 -8.942 -9.818 1.00 0.00 C ATOM 628 C ILE A 39 3.105 -8.340 -9.724 1.00 0.00 C ATOM 629 O ILE A 39 3.653 -7.857 -10.716 1.00 0.00 O ATOM 630 CB ILE A 39 0.679 -7.903 -9.333 1.00 0.00 C ATOM 631 CG1 ILE A 39 0.366 -8.117 -7.850 1.00 0.00 C ATOM 632 CG2 ILE A 39 -0.592 -7.986 -10.165 1.00 0.00 C ATOM 633 CD1 ILE A 39 -0.549 -7.063 -7.267 1.00 0.00 C ATOM 0 H ILE A 39 1.405 -10.049 -8.064 1.00 0.00 H new ATOM 0 HA ILE A 39 1.493 -9.196 -10.856 1.00 0.00 H new ATOM 0 HB ILE A 39 1.106 -6.907 -9.456 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.094 -9.097 -7.722 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.300 -8.127 -7.288 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.308 -7.245 -9.810 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.356 -7.790 -11.211 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.024 -8.982 -10.071 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.727 -7.278 -6.213 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.082 -6.083 -7.363 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -1.498 -7.067 -7.804 1.00 0.00 H new ATOM 645 N THR A 40 3.678 -8.373 -8.525 1.00 0.00 N ATOM 646 CA THR A 40 5.013 -7.832 -8.301 1.00 0.00 C ATOM 647 C THR A 40 6.080 -8.903 -8.495 1.00 0.00 C ATOM 648 O THR A 40 7.227 -8.598 -8.818 1.00 0.00 O ATOM 649 CB THR A 40 5.148 -7.238 -6.886 1.00 0.00 C ATOM 650 OG1 THR A 40 4.739 -8.202 -5.910 1.00 0.00 O ATOM 651 CG2 THR A 40 4.307 -5.978 -6.745 1.00 0.00 C ATOM 0 H THR A 40 3.238 -8.769 -7.694 1.00 0.00 H new ATOM 0 HA THR A 40 5.160 -7.040 -9.035 1.00 0.00 H new ATOM 0 HB THR A 40 6.194 -6.977 -6.723 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.772 -8.347 -5.978 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.419 -5.577 -5.738 1.00 0.00 H new ATOM 0 HG22 THR A 40 4.640 -5.235 -7.470 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.259 -6.218 -6.926 1.00 0.00 H new ATOM 659 N GLY A 41 5.694 -10.159 -8.296 1.00 0.00 N ATOM 660 CA GLY A 41 6.631 -11.257 -8.454 1.00 0.00 C ATOM 661 C GLY A 41 7.587 -11.376 -7.284 1.00 0.00 C ATOM 662 O GLY A 41 8.585 -12.094 -7.359 1.00 0.00 O ATOM 0 H GLY A 41 4.750 -10.436 -8.028 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.078 -12.190 -8.564 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.201 -11.115 -9.372 1.00 0.00 H new ATOM 666 N LEU A 42 7.285 -10.669 -6.201 1.00 0.00 N ATOM 667 CA LEU A 42 8.127 -10.697 -5.010 1.00 0.00 C ATOM 668 C LEU A 42 7.553 -11.642 -3.959 1.00 0.00 C ATOM 669 O LEU A 42 6.339 -11.747 -3.779 1.00 0.00 O ATOM 670 CB LEU A 42 8.265 -9.290 -4.425 1.00 0.00 C ATOM 671 CG LEU A 42 9.023 -8.278 -5.285 1.00 0.00 C ATOM 672 CD1 LEU A 42 8.537 -6.865 -4.999 1.00 0.00 C ATOM 673 CD2 LEU A 42 10.521 -8.388 -5.043 1.00 0.00 C ATOM 0 H LEU A 42 6.464 -10.069 -6.123 1.00 0.00 H new ATOM 0 HA LEU A 42 9.112 -11.061 -5.301 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.266 -8.898 -4.233 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.768 -9.367 -3.461 1.00 0.00 H new ATOM 0 HG LEU A 42 8.828 -8.502 -6.334 1.00 0.00 H new ATOM 0 HD11 LEU A 42 9.087 -6.158 -5.620 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.473 -6.794 -5.224 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.702 -6.629 -3.948 1.00 0.00 H new ATOM 0 HD21 LEU A 42 11.044 -7.660 -5.663 1.00 0.00 H new ATOM 0 HD22 LEU A 42 10.735 -8.190 -3.993 1.00 0.00 H new ATOM 0 HD23 LEU A 42 10.858 -9.392 -5.299 1.00 0.00 H new ATOM 685 N PRO A 43 8.444 -12.346 -3.245 1.00 0.00 N ATOM 686 CA PRO A 43 8.049 -13.293 -2.198 1.00 0.00 C ATOM 687 C PRO A 43 7.048 -12.690 -1.219 1.00 0.00 C ATOM 688 O PRO A 43 7.120 -11.504 -0.894 1.00 0.00 O ATOM 689 CB PRO A 43 9.368 -13.607 -1.488 1.00 0.00 C ATOM 690 CG PRO A 43 10.420 -13.352 -2.512 1.00 0.00 C ATOM 691 CD PRO A 43 9.906 -12.272 -3.406 1.00 0.00 C ATOM 0 HA PRO A 43 7.551 -14.171 -2.609 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.507 -12.973 -0.612 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.395 -14.640 -1.142 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.354 -13.049 -2.038 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.631 -14.257 -3.082 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.291 -11.295 -3.115 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.203 -12.436 -4.442 1.00 0.00 H new ATOM 699 N ARG A 44 6.114 -13.513 -0.752 1.00 0.00 N ATOM 700 CA ARG A 44 5.098 -13.059 0.189 1.00 0.00 C ATOM 701 C ARG A 44 5.739 -12.394 1.403 1.00 0.00 C ATOM 702 O ARG A 44 5.304 -11.339 1.866 1.00 0.00 O ATOM 703 CB ARG A 44 4.228 -14.235 0.639 1.00 0.00 C ATOM 704 CG ARG A 44 4.089 -15.326 -0.411 1.00 0.00 C ATOM 705 CD ARG A 44 2.877 -16.205 -0.143 1.00 0.00 C ATOM 706 NE ARG A 44 2.319 -16.758 -1.374 1.00 0.00 N ATOM 707 CZ ARG A 44 2.911 -17.710 -2.086 1.00 0.00 C ATOM 708 NH1 ARG A 44 4.073 -18.213 -1.691 1.00 0.00 N ATOM 709 NH2 ARG A 44 2.341 -18.162 -3.196 1.00 0.00 N ATOM 0 H ARG A 44 6.040 -14.497 -1.010 1.00 0.00 H new ATOM 0 HA ARG A 44 4.472 -12.325 -0.318 1.00 0.00 H new ATOM 0 HB2 ARG A 44 4.655 -14.666 1.545 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.237 -13.864 0.899 1.00 0.00 H new ATOM 0 HG2 ARG A 44 4.000 -14.873 -1.398 1.00 0.00 H new ATOM 0 HG3 ARG A 44 4.990 -15.940 -0.421 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.160 -17.019 0.524 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.113 -15.622 0.371 1.00 0.00 H new ATOM 0 HE ARG A 44 1.426 -16.393 -1.705 1.00 0.00 H new ATOM 0 HH11 ARG A 44 4.514 -17.869 -0.838 1.00 0.00 H new ATOM 0 HH12 ARG A 44 4.525 -18.944 -2.240 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.447 -17.778 -3.503 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.797 -18.893 -3.742 1.00 0.00 H new ATOM 723 N PRO A 45 6.798 -13.024 1.933 1.00 0.00 N ATOM 724 CA PRO A 45 7.522 -12.511 3.100 1.00 0.00 C ATOM 725 C PRO A 45 8.199 -11.173 2.820 1.00 0.00 C ATOM 726 O PRO A 45 8.495 -10.413 3.742 1.00 0.00 O ATOM 727 CB PRO A 45 8.570 -13.594 3.372 1.00 0.00 C ATOM 728 CG PRO A 45 8.067 -14.796 2.650 1.00 0.00 C ATOM 729 CD PRO A 45 7.371 -14.285 1.433 1.00 0.00 C ATOM 0 HA PRO A 45 6.856 -12.322 3.942 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.553 -13.295 3.007 1.00 0.00 H new ATOM 0 HB3 PRO A 45 8.672 -13.787 4.440 1.00 0.00 H new ATOM 0 HG2 PRO A 45 8.888 -15.460 2.380 1.00 0.00 H new ATOM 0 HG3 PRO A 45 7.385 -15.370 3.277 1.00 0.00 H new ATOM 0 HD2 PRO A 45 8.060 -14.123 0.604 1.00 0.00 H new ATOM 0 HD3 PRO A 45 6.603 -14.973 1.080 1.00 0.00 H new ATOM 737 N GLU A 46 8.440 -10.893 1.543 1.00 0.00 N ATOM 738 CA GLU A 46 9.083 -9.646 1.144 1.00 0.00 C ATOM 739 C GLU A 46 8.063 -8.516 1.045 1.00 0.00 C ATOM 740 O GLU A 46 8.377 -7.356 1.316 1.00 0.00 O ATOM 741 CB GLU A 46 9.798 -9.822 -0.197 1.00 0.00 C ATOM 742 CG GLU A 46 11.021 -8.934 -0.356 1.00 0.00 C ATOM 743 CD GLU A 46 11.897 -8.921 0.882 1.00 0.00 C ATOM 744 OE1 GLU A 46 12.040 -9.985 1.520 1.00 0.00 O ATOM 745 OE2 GLU A 46 12.439 -7.846 1.213 1.00 0.00 O ATOM 0 H GLU A 46 8.200 -11.512 0.768 1.00 0.00 H new ATOM 0 HA GLU A 46 9.816 -9.384 1.907 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.100 -10.864 -0.304 1.00 0.00 H new ATOM 0 HB3 GLU A 46 9.097 -9.608 -1.004 1.00 0.00 H new ATOM 0 HG2 GLU A 46 11.607 -9.278 -1.208 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.700 -7.917 -0.580 1.00 0.00 H new ATOM 752 N ILE A 47 6.841 -8.862 0.654 1.00 0.00 N ATOM 753 CA ILE A 47 5.775 -7.877 0.519 1.00 0.00 C ATOM 754 C ILE A 47 5.102 -7.608 1.861 1.00 0.00 C ATOM 755 O ILE A 47 4.812 -6.461 2.202 1.00 0.00 O ATOM 756 CB ILE A 47 4.709 -8.337 -0.494 1.00 0.00 C ATOM 757 CG1 ILE A 47 5.377 -8.936 -1.733 1.00 0.00 C ATOM 758 CG2 ILE A 47 3.810 -7.172 -0.881 1.00 0.00 C ATOM 759 CD1 ILE A 47 4.433 -9.740 -2.599 1.00 0.00 C ATOM 0 H ILE A 47 6.565 -9.817 0.425 1.00 0.00 H new ATOM 0 HA ILE A 47 6.237 -6.959 0.156 1.00 0.00 H new ATOM 0 HB ILE A 47 4.094 -9.107 -0.028 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.807 -8.131 -2.329 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.202 -9.575 -1.418 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.062 -7.512 -1.597 1.00 0.00 H new ATOM 0 HG22 ILE A 47 3.312 -6.786 0.008 1.00 0.00 H new ATOM 0 HG23 ILE A 47 4.411 -6.383 -1.332 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.975 -10.134 -3.459 1.00 0.00 H new ATOM 0 HD12 ILE A 47 4.022 -10.566 -2.019 1.00 0.00 H new ATOM 0 HD13 ILE A 47 3.621 -9.100 -2.944 1.00 0.00 H new ATOM 771 N ILE A 48 4.859 -8.673 2.618 1.00 0.00 N ATOM 772 CA ILE A 48 4.223 -8.551 3.924 1.00 0.00 C ATOM 773 C ILE A 48 4.967 -7.555 4.807 1.00 0.00 C ATOM 774 O ILE A 48 4.359 -6.671 5.411 1.00 0.00 O ATOM 775 CB ILE A 48 4.156 -9.909 4.647 1.00 0.00 C ATOM 776 CG1 ILE A 48 3.230 -10.867 3.893 1.00 0.00 C ATOM 777 CG2 ILE A 48 3.681 -9.724 6.080 1.00 0.00 C ATOM 778 CD1 ILE A 48 3.543 -12.326 4.137 1.00 0.00 C ATOM 0 H ILE A 48 5.093 -9.629 2.350 1.00 0.00 H new ATOM 0 HA ILE A 48 3.209 -8.191 3.748 1.00 0.00 H new ATOM 0 HB ILE A 48 5.156 -10.341 4.670 1.00 0.00 H new ATOM 0 HG12 ILE A 48 2.199 -10.671 4.188 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.300 -10.662 2.825 1.00 0.00 H new ATOM 0 HG21 ILE A 48 3.639 -10.693 6.577 1.00 0.00 H new ATOM 0 HG22 ILE A 48 4.375 -9.073 6.612 1.00 0.00 H new ATOM 0 HG23 ILE A 48 2.688 -9.273 6.079 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.848 -12.947 3.572 1.00 0.00 H new ATOM 0 HD12 ILE A 48 4.563 -12.538 3.816 1.00 0.00 H new ATOM 0 HD13 ILE A 48 3.444 -12.546 5.200 1.00 0.00 H new ATOM 790 N GLN A 49 6.286 -7.703 4.876 1.00 0.00 N ATOM 791 CA GLN A 49 7.114 -6.816 5.684 1.00 0.00 C ATOM 792 C GLN A 49 7.045 -5.384 5.164 1.00 0.00 C ATOM 793 O GLN A 49 6.978 -4.433 5.943 1.00 0.00 O ATOM 794 CB GLN A 49 8.564 -7.300 5.689 1.00 0.00 C ATOM 795 CG GLN A 49 9.353 -6.846 6.907 1.00 0.00 C ATOM 796 CD GLN A 49 10.852 -6.928 6.695 1.00 0.00 C ATOM 797 OE1 GLN A 49 11.479 -5.973 6.234 1.00 0.00 O ATOM 798 NE2 GLN A 49 11.436 -8.072 7.031 1.00 0.00 N ATOM 0 H GLN A 49 6.804 -8.429 4.382 1.00 0.00 H new ATOM 0 HA GLN A 49 6.730 -6.832 6.704 1.00 0.00 H new ATOM 0 HB2 GLN A 49 8.575 -8.389 5.645 1.00 0.00 H new ATOM 0 HB3 GLN A 49 9.062 -6.939 4.789 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.080 -5.819 7.150 1.00 0.00 H new ATOM 0 HG3 GLN A 49 9.077 -7.461 7.764 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.878 -8.837 7.409 1.00 0.00 H new ATOM 0 HE22 GLN A 49 12.443 -8.185 6.911 1.00 0.00 H new ATOM 807 N TRP A 50 7.062 -5.238 3.844 1.00 0.00 N ATOM 808 CA TRP A 50 7.002 -3.921 3.220 1.00 0.00 C ATOM 809 C TRP A 50 5.824 -3.116 3.759 1.00 0.00 C ATOM 810 O TRP A 50 5.962 -1.937 4.082 1.00 0.00 O ATOM 811 CB TRP A 50 6.889 -4.059 1.701 1.00 0.00 C ATOM 812 CG TRP A 50 6.840 -2.742 0.987 1.00 0.00 C ATOM 813 CD1 TRP A 50 7.903 -2.025 0.515 1.00 0.00 C ATOM 814 CD2 TRP A 50 5.668 -1.984 0.666 1.00 0.00 C ATOM 815 NE1 TRP A 50 7.462 -0.867 -0.079 1.00 0.00 N ATOM 816 CE2 TRP A 50 6.095 -0.819 -0.001 1.00 0.00 C ATOM 817 CE3 TRP A 50 4.300 -2.177 0.875 1.00 0.00 C ATOM 818 CZ2 TRP A 50 5.202 0.147 -0.457 1.00 0.00 C ATOM 819 CZ3 TRP A 50 3.415 -1.217 0.422 1.00 0.00 C ATOM 820 CH2 TRP A 50 3.869 -0.068 -0.239 1.00 0.00 C ATOM 0 H TRP A 50 7.117 -6.015 3.185 1.00 0.00 H new ATOM 0 HA TRP A 50 7.922 -3.389 3.462 1.00 0.00 H new ATOM 0 HB2 TRP A 50 7.739 -4.633 1.331 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.991 -4.628 1.461 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.937 -2.324 0.597 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.056 -0.158 -0.508 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.941 -3.061 1.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.550 1.035 -0.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.356 -1.355 0.580 1.00 0.00 H new ATOM 0 HH2 TRP A 50 3.152 0.663 -0.583 1.00 0.00 H new ATOM 831 N PHE A 51 4.666 -3.761 3.853 1.00 0.00 N ATOM 832 CA PHE A 51 3.464 -3.105 4.353 1.00 0.00 C ATOM 833 C PHE A 51 3.698 -2.528 5.746 1.00 0.00 C ATOM 834 O PHE A 51 3.264 -1.418 6.051 1.00 0.00 O ATOM 835 CB PHE A 51 2.295 -4.091 4.386 1.00 0.00 C ATOM 836 CG PHE A 51 1.527 -4.156 3.097 1.00 0.00 C ATOM 837 CD1 PHE A 51 1.887 -5.054 2.105 1.00 0.00 C ATOM 838 CD2 PHE A 51 0.446 -3.318 2.876 1.00 0.00 C ATOM 839 CE1 PHE A 51 1.183 -5.116 0.917 1.00 0.00 C ATOM 840 CE2 PHE A 51 -0.262 -3.376 1.690 1.00 0.00 C ATOM 841 CZ PHE A 51 0.108 -4.275 0.709 1.00 0.00 C ATOM 0 H PHE A 51 4.535 -4.738 3.589 1.00 0.00 H new ATOM 0 HA PHE A 51 3.220 -2.286 3.677 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.675 -5.085 4.623 1.00 0.00 H new ATOM 0 HB3 PHE A 51 1.615 -3.809 5.190 1.00 0.00 H new ATOM 0 HD1 PHE A 51 2.728 -5.713 2.262 1.00 0.00 H new ATOM 0 HD2 PHE A 51 0.153 -2.612 3.639 1.00 0.00 H new ATOM 0 HE1 PHE A 51 1.474 -5.821 0.153 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.104 -2.719 1.531 1.00 0.00 H new ATOM 0 HZ PHE A 51 -0.443 -4.320 -0.219 1.00 0.00 H new ATOM 851 N GLY A 52 4.387 -3.293 6.588 1.00 0.00 N ATOM 852 CA GLY A 52 4.666 -2.842 7.939 1.00 0.00 C ATOM 853 C GLY A 52 5.488 -1.569 7.968 1.00 0.00 C ATOM 854 O GLY A 52 5.133 -0.608 8.650 1.00 0.00 O ATOM 0 H GLY A 52 4.756 -4.216 6.359 1.00 0.00 H new ATOM 0 HA2 GLY A 52 3.726 -2.675 8.464 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.198 -3.626 8.478 1.00 0.00 H new ATOM 858 N ASP A 53 6.590 -1.562 7.226 1.00 0.00 N ATOM 859 CA ASP A 53 7.466 -0.397 7.169 1.00 0.00 C ATOM 860 C ASP A 53 6.752 0.789 6.527 1.00 0.00 C ATOM 861 O ASP A 53 6.920 1.933 6.951 1.00 0.00 O ATOM 862 CB ASP A 53 8.738 -0.727 6.388 1.00 0.00 C ATOM 863 CG ASP A 53 9.932 0.083 6.856 1.00 0.00 C ATOM 864 OD1 ASP A 53 10.107 1.218 6.367 1.00 0.00 O ATOM 865 OD2 ASP A 53 10.691 -0.420 7.712 1.00 0.00 O ATOM 0 H ASP A 53 6.898 -2.350 6.656 1.00 0.00 H new ATOM 0 HA ASP A 53 7.736 -0.126 8.190 1.00 0.00 H new ATOM 0 HB2 ASP A 53 8.960 -1.789 6.493 1.00 0.00 H new ATOM 0 HB3 ASP A 53 8.569 -0.540 5.328 1.00 0.00 H new ATOM 870 N THR A 54 5.956 0.508 5.500 1.00 0.00 N ATOM 871 CA THR A 54 5.218 1.551 4.798 1.00 0.00 C ATOM 872 C THR A 54 4.401 2.395 5.768 1.00 0.00 C ATOM 873 O THR A 54 4.375 3.622 5.668 1.00 0.00 O ATOM 874 CB THR A 54 4.276 0.954 3.735 1.00 0.00 C ATOM 875 OG1 THR A 54 5.034 0.226 2.762 1.00 0.00 O ATOM 876 CG2 THR A 54 3.475 2.048 3.047 1.00 0.00 C ATOM 0 H THR A 54 5.806 -0.433 5.136 1.00 0.00 H new ATOM 0 HA THR A 54 5.957 2.183 4.305 1.00 0.00 H new ATOM 0 HB THR A 54 3.582 0.277 4.234 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.437 -0.088 2.051 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.817 1.603 2.301 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.877 2.581 3.786 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.156 2.746 2.560 1.00 0.00 H new ATOM 884 N ARG A 55 3.735 1.731 6.708 1.00 0.00 N ATOM 885 CA ARG A 55 2.917 2.422 7.697 1.00 0.00 C ATOM 886 C ARG A 55 3.745 3.442 8.472 1.00 0.00 C ATOM 887 O ARG A 55 3.374 4.611 8.572 1.00 0.00 O ATOM 888 CB ARG A 55 2.291 1.416 8.664 1.00 0.00 C ATOM 889 CG ARG A 55 1.344 0.433 7.994 1.00 0.00 C ATOM 890 CD ARG A 55 0.642 -0.449 9.015 1.00 0.00 C ATOM 891 NE ARG A 55 -0.136 0.334 9.971 1.00 0.00 N ATOM 892 CZ ARG A 55 0.379 0.872 11.072 1.00 0.00 C ATOM 893 NH1 ARG A 55 1.665 0.713 11.352 1.00 0.00 N ATOM 894 NH2 ARG A 55 -0.394 1.571 11.893 1.00 0.00 N ATOM 0 H ARG A 55 3.746 0.716 6.805 1.00 0.00 H new ATOM 0 HA ARG A 55 2.123 2.951 7.169 1.00 0.00 H new ATOM 0 HB2 ARG A 55 3.086 0.860 9.161 1.00 0.00 H new ATOM 0 HB3 ARG A 55 1.749 1.959 9.439 1.00 0.00 H new ATOM 0 HG2 ARG A 55 0.602 0.980 7.413 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.900 -0.191 7.294 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -0.016 -1.148 8.499 1.00 0.00 H new ATOM 0 HD3 ARG A 55 1.382 -1.044 9.550 1.00 0.00 H new ATOM 0 HE ARG A 55 -1.129 0.476 9.784 1.00 0.00 H new ATOM 0 HH11 ARG A 55 2.262 0.177 10.722 1.00 0.00 H new ATOM 0 HH12 ARG A 55 2.058 1.127 12.197 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -1.384 1.696 11.679 1.00 0.00 H new ATOM 0 HH22 ARG A 55 0.001 1.984 12.738 1.00 0.00 H new ATOM 908 N TYR A 56 4.868 2.991 9.019 1.00 0.00 N ATOM 909 CA TYR A 56 5.748 3.863 9.788 1.00 0.00 C ATOM 910 C TYR A 56 5.990 5.178 9.053 1.00 0.00 C ATOM 911 O TYR A 56 5.756 6.257 9.595 1.00 0.00 O ATOM 912 CB TYR A 56 7.082 3.165 10.061 1.00 0.00 C ATOM 913 CG TYR A 56 8.243 4.120 10.221 1.00 0.00 C ATOM 914 CD1 TYR A 56 8.238 5.091 11.215 1.00 0.00 C ATOM 915 CD2 TYR A 56 9.346 4.050 9.380 1.00 0.00 C ATOM 916 CE1 TYR A 56 9.296 5.965 11.365 1.00 0.00 C ATOM 917 CE2 TYR A 56 10.410 4.920 9.523 1.00 0.00 C ATOM 918 CZ TYR A 56 10.380 5.876 10.516 1.00 0.00 C ATOM 919 OH TYR A 56 11.437 6.744 10.663 1.00 0.00 O ATOM 0 H TYR A 56 5.191 2.026 8.944 1.00 0.00 H new ATOM 0 HA TYR A 56 5.260 4.083 10.738 1.00 0.00 H new ATOM 0 HB2 TYR A 56 6.990 2.564 10.966 1.00 0.00 H new ATOM 0 HB3 TYR A 56 7.297 2.478 9.242 1.00 0.00 H new ATOM 0 HD1 TYR A 56 7.392 5.163 11.882 1.00 0.00 H new ATOM 0 HD2 TYR A 56 9.373 3.303 8.601 1.00 0.00 H new ATOM 0 HE1 TYR A 56 9.275 6.714 12.143 1.00 0.00 H new ATOM 0 HE2 TYR A 56 11.260 4.851 8.861 1.00 0.00 H new ATOM 0 HH TYR A 56 12.119 6.547 9.987 1.00 0.00 H new ATOM 929 N ALA A 57 6.461 5.077 7.814 1.00 0.00 N ATOM 930 CA ALA A 57 6.733 6.256 7.001 1.00 0.00 C ATOM 931 C ALA A 57 5.509 7.162 6.922 1.00 0.00 C ATOM 932 O ALA A 57 5.598 8.367 7.163 1.00 0.00 O ATOM 933 CB ALA A 57 7.178 5.845 5.606 1.00 0.00 C ATOM 0 H ALA A 57 6.662 4.190 7.351 1.00 0.00 H new ATOM 0 HA ALA A 57 7.538 6.816 7.476 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.377 6.736 5.010 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.085 5.244 5.676 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.391 5.260 5.131 1.00 0.00 H new ATOM 939 N LEU A 58 4.366 6.577 6.583 1.00 0.00 N ATOM 940 CA LEU A 58 3.123 7.332 6.471 1.00 0.00 C ATOM 941 C LEU A 58 2.791 8.032 7.785 1.00 0.00 C ATOM 942 O LEU A 58 2.747 9.260 7.853 1.00 0.00 O ATOM 943 CB LEU A 58 1.974 6.405 6.069 1.00 0.00 C ATOM 944 CG LEU A 58 0.563 6.942 6.308 1.00 0.00 C ATOM 945 CD1 LEU A 58 0.115 7.804 5.138 1.00 0.00 C ATOM 946 CD2 LEU A 58 -0.413 5.797 6.533 1.00 0.00 C ATOM 0 H LEU A 58 4.274 5.582 6.381 1.00 0.00 H new ATOM 0 HA LEU A 58 3.256 8.091 5.700 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.077 6.170 5.010 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.082 5.468 6.615 1.00 0.00 H new ATOM 0 HG LEU A 58 0.578 7.561 7.205 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.892 8.178 5.326 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.799 8.645 5.023 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.116 7.208 4.225 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.412 6.198 6.701 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.425 5.151 5.655 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -0.102 5.220 7.404 1.00 0.00 H new ATOM 958 N LYS A 59 2.559 7.242 8.828 1.00 0.00 N ATOM 959 CA LYS A 59 2.234 7.784 10.142 1.00 0.00 C ATOM 960 C LYS A 59 3.038 9.050 10.421 1.00 0.00 C ATOM 961 O LYS A 59 2.501 10.042 10.916 1.00 0.00 O ATOM 962 CB LYS A 59 2.510 6.743 11.228 1.00 0.00 C ATOM 963 CG LYS A 59 2.411 7.295 12.640 1.00 0.00 C ATOM 964 CD LYS A 59 3.706 7.966 13.068 1.00 0.00 C ATOM 965 CE LYS A 59 3.824 8.033 14.583 1.00 0.00 C ATOM 966 NZ LYS A 59 4.629 9.205 15.025 1.00 0.00 N ATOM 0 H LYS A 59 2.590 6.223 8.789 1.00 0.00 H new ATOM 0 HA LYS A 59 1.174 8.037 10.151 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.804 5.920 11.118 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.507 6.329 11.078 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.593 8.013 12.695 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.173 6.487 13.332 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.554 7.416 12.660 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.750 8.973 12.654 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.828 8.090 15.023 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.284 7.116 14.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.686 9.215 16.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.587 9.138 14.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.177 10.081 14.694 1.00 0.00 H new ATOM 980 N HIS A 60 4.327 9.011 10.100 1.00 0.00 N ATOM 981 CA HIS A 60 5.204 10.157 10.315 1.00 0.00 C ATOM 982 C HIS A 60 4.973 11.225 9.250 1.00 0.00 C ATOM 983 O HIS A 60 5.037 12.421 9.533 1.00 0.00 O ATOM 984 CB HIS A 60 6.668 9.715 10.301 1.00 0.00 C ATOM 985 CG HIS A 60 7.117 9.092 11.587 1.00 0.00 C ATOM 986 ND1 HIS A 60 7.005 7.823 12.043 1.00 0.00 N flip ATOM 987 CD2 HIS A 60 7.769 9.797 12.577 1.00 0.00 C flip ATOM 988 CE1 HIS A 60 7.585 7.784 13.287 1.00 0.00 C flip ATOM 989 NE2 HIS A 60 8.039 8.987 13.586 1.00 0.00 N flip ATOM 0 H HIS A 60 4.788 8.199 9.690 1.00 0.00 H new ATOM 0 HA HIS A 60 4.970 10.584 11.290 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.816 9.002 9.490 1.00 0.00 H new ATOM 0 HB3 HIS A 60 7.298 10.578 10.085 1.00 0.00 H new ATOM 0 HD1 HIS A 60 6.570 7.041 11.554 1.00 0.00 H new ATOM 0 HD2 HIS A 60 8.020 10.847 12.534 1.00 0.00 H new ATOM 0 HE1 HIS A 60 7.658 6.911 13.918 1.00 0.00 H new ATOM 998 N GLY A 61 4.704 10.784 8.025 1.00 0.00 N ATOM 999 CA GLY A 61 4.469 11.715 6.937 1.00 0.00 C ATOM 1000 C GLY A 61 5.609 11.741 5.939 1.00 0.00 C ATOM 1001 O GLY A 61 6.028 12.809 5.494 1.00 0.00 O ATOM 0 H GLY A 61 4.645 9.799 7.767 1.00 0.00 H new ATOM 0 HA2 GLY A 61 3.547 11.443 6.423 1.00 0.00 H new ATOM 0 HA3 GLY A 61 4.324 12.716 7.344 1.00 0.00 H new ATOM 1005 N GLN A 62 6.113 10.563 5.588 1.00 0.00 N ATOM 1006 CA GLN A 62 7.214 10.455 4.638 1.00 0.00 C ATOM 1007 C GLN A 62 6.700 10.105 3.246 1.00 0.00 C ATOM 1008 O GLN A 62 7.167 10.649 2.244 1.00 0.00 O ATOM 1009 CB GLN A 62 8.218 9.399 5.105 1.00 0.00 C ATOM 1010 CG GLN A 62 9.245 9.930 6.091 1.00 0.00 C ATOM 1011 CD GLN A 62 10.572 9.204 5.999 1.00 0.00 C ATOM 1012 OE1 GLN A 62 11.511 9.681 5.361 1.00 0.00 O ATOM 1013 NE2 GLN A 62 10.658 8.043 6.638 1.00 0.00 N ATOM 0 H GLN A 62 5.777 9.670 5.947 1.00 0.00 H new ATOM 0 HA GLN A 62 7.713 11.423 4.588 1.00 0.00 H new ATOM 0 HB2 GLN A 62 7.676 8.574 5.567 1.00 0.00 H new ATOM 0 HB3 GLN A 62 8.737 8.993 4.236 1.00 0.00 H new ATOM 0 HG2 GLN A 62 9.403 10.993 5.908 1.00 0.00 H new ATOM 0 HG3 GLN A 62 8.853 9.836 7.104 1.00 0.00 H new ATOM 0 HE21 GLN A 62 9.855 7.685 7.155 1.00 0.00 H new ATOM 0 HE22 GLN A 62 11.527 7.510 6.612 1.00 0.00 H new ATOM 1022 N LEU A 63 5.735 9.193 3.190 1.00 0.00 N ATOM 1023 CA LEU A 63 5.156 8.769 1.919 1.00 0.00 C ATOM 1024 C LEU A 63 4.803 9.974 1.053 1.00 0.00 C ATOM 1025 O LEU A 63 3.862 10.711 1.348 1.00 0.00 O ATOM 1026 CB LEU A 63 3.909 7.919 2.163 1.00 0.00 C ATOM 1027 CG LEU A 63 4.138 6.413 2.295 1.00 0.00 C ATOM 1028 CD1 LEU A 63 5.149 6.120 3.392 1.00 0.00 C ATOM 1029 CD2 LEU A 63 2.825 5.695 2.572 1.00 0.00 C ATOM 0 H LEU A 63 5.337 8.733 4.009 1.00 0.00 H new ATOM 0 HA LEU A 63 5.898 8.170 1.391 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.424 8.274 3.073 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.211 8.090 1.343 1.00 0.00 H new ATOM 0 HG LEU A 63 4.539 6.043 1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.299 5.043 3.471 1.00 0.00 H new ATOM 0 HD12 LEU A 63 6.097 6.601 3.151 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.777 6.505 4.342 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.008 4.624 2.663 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.394 6.070 3.501 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.131 5.876 1.751 1.00 0.00 H new ATOM 1041 N LYS A 64 5.563 10.167 -0.020 1.00 0.00 N ATOM 1042 CA LYS A 64 5.329 11.280 -0.933 1.00 0.00 C ATOM 1043 C LYS A 64 4.126 11.005 -1.829 1.00 0.00 C ATOM 1044 O LYS A 64 3.515 11.930 -2.364 1.00 0.00 O ATOM 1045 CB LYS A 64 6.571 11.531 -1.792 1.00 0.00 C ATOM 1046 CG LYS A 64 6.411 12.682 -2.771 1.00 0.00 C ATOM 1047 CD LYS A 64 5.863 12.206 -4.106 1.00 0.00 C ATOM 1048 CE LYS A 64 6.931 11.500 -4.927 1.00 0.00 C ATOM 1049 NZ LYS A 64 8.038 12.421 -5.306 1.00 0.00 N ATOM 0 H LYS A 64 6.346 9.567 -0.279 1.00 0.00 H new ATOM 0 HA LYS A 64 5.120 12.169 -0.337 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.419 11.736 -1.139 1.00 0.00 H new ATOM 0 HB3 LYS A 64 6.808 10.623 -2.347 1.00 0.00 H new ATOM 0 HG2 LYS A 64 5.741 13.431 -2.348 1.00 0.00 H new ATOM 0 HG3 LYS A 64 7.375 13.167 -2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 64 5.026 11.529 -3.936 1.00 0.00 H new ATOM 0 HD3 LYS A 64 5.476 13.057 -4.666 1.00 0.00 H new ATOM 0 HE2 LYS A 64 7.334 10.663 -4.356 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.480 11.084 -5.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.534 12.044 -6.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.648 13.359 -5.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.706 12.505 -4.514 1.00 0.00 H new ATOM 1063 N TRP A 65 3.790 9.730 -1.986 1.00 0.00 N ATOM 1064 CA TRP A 65 2.658 9.335 -2.816 1.00 0.00 C ATOM 1065 C TRP A 65 1.371 9.295 -1.999 1.00 0.00 C ATOM 1066 O TRP A 65 0.301 9.652 -2.491 1.00 0.00 O ATOM 1067 CB TRP A 65 2.917 7.967 -3.450 1.00 0.00 C ATOM 1068 CG TRP A 65 3.583 6.998 -2.520 1.00 0.00 C ATOM 1069 CD1 TRP A 65 4.910 6.951 -2.199 1.00 0.00 C ATOM 1070 CD2 TRP A 65 2.955 5.937 -1.794 1.00 0.00 C ATOM 1071 NE1 TRP A 65 5.144 5.924 -1.317 1.00 0.00 N ATOM 1072 CE2 TRP A 65 3.961 5.287 -1.052 1.00 0.00 C ATOM 1073 CE3 TRP A 65 1.640 5.473 -1.696 1.00 0.00 C ATOM 1074 CZ2 TRP A 65 3.691 4.199 -0.226 1.00 0.00 C ATOM 1075 CZ3 TRP A 65 1.374 4.393 -0.876 1.00 0.00 C ATOM 1076 CH2 TRP A 65 2.395 3.766 -0.149 1.00 0.00 C ATOM 0 H TRP A 65 4.285 8.952 -1.550 1.00 0.00 H new ATOM 0 HA TRP A 65 2.542 10.078 -3.605 1.00 0.00 H new ATOM 0 HB2 TRP A 65 1.970 7.545 -3.786 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.540 8.097 -4.335 1.00 0.00 H new ATOM 0 HD1 TRP A 65 5.664 7.622 -2.582 1.00 0.00 H new ATOM 0 HE1 TRP A 65 6.052 5.676 -0.923 1.00 0.00 H new ATOM 0 HE3 TRP A 65 0.846 5.950 -2.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.477 3.714 0.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 0.362 4.026 -0.794 1.00 0.00 H new ATOM 0 HH2 TRP A 65 2.154 2.925 0.484 1.00 0.00 H new ATOM 1087 N PHE A 66 1.483 8.859 -0.749 1.00 0.00 N ATOM 1088 CA PHE A 66 0.327 8.772 0.137 1.00 0.00 C ATOM 1089 C PHE A 66 -0.121 10.160 0.584 1.00 0.00 C ATOM 1090 O PHE A 66 0.650 10.909 1.185 1.00 0.00 O ATOM 1091 CB PHE A 66 0.658 7.912 1.359 1.00 0.00 C ATOM 1092 CG PHE A 66 -0.545 7.253 1.971 1.00 0.00 C ATOM 1093 CD1 PHE A 66 -1.663 7.999 2.309 1.00 0.00 C ATOM 1094 CD2 PHE A 66 -0.558 5.889 2.210 1.00 0.00 C ATOM 1095 CE1 PHE A 66 -2.771 7.396 2.873 1.00 0.00 C ATOM 1096 CE2 PHE A 66 -1.664 5.280 2.773 1.00 0.00 C ATOM 1097 CZ PHE A 66 -2.771 6.035 3.106 1.00 0.00 C ATOM 0 H PHE A 66 2.362 8.560 -0.326 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.489 8.307 -0.416 1.00 0.00 H new ATOM 0 HB2 PHE A 66 1.375 7.144 1.069 1.00 0.00 H new ATOM 0 HB3 PHE A 66 1.143 8.534 2.111 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -1.668 9.064 2.130 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.306 5.294 1.954 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -3.636 7.989 3.131 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -1.662 4.215 2.952 1.00 0.00 H new ATOM 0 HZ PHE A 66 -3.635 5.562 3.548 1.00 0.00 H new