USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 28 CYS SG : rot -143:sc= -1.27 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -1.62 X(o=-5.9,f=-6) USER MOD Set 1.3: A 48 HIS : no HD1:sc= -3.04! C(o=-5.9!,f=-6.1!) USER MOD Set 2.1: A 17 CYS SG : rot 152:sc= -1.26 USER MOD Set 2.2: A 20 HIS :FLIP no HD1:sc= -1.85 F(o=-2.6!,f=-1.7) USER MOD Set 2.3: A 36 CYS SG : rot -47:sc= 0.848 USER MOD Set 2.4: A 39 CYS SG : rot 180:sc= 0.564 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -4.46! C(o=-6.7!,f=-4.5!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0122 X(o=-0.012,f=-0.18) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 49 HIS : no HD1:sc= -0.227 X(o=-0.23,f=-0.052) USER MOD Single : A 50 THR OG1 : rot -92:sc= 0.113 USER MOD ----------------------------------------------------------------- ATOM 168 N ASP A 15 5.451 -0.350 3.584 1.00 0.00 N ATOM 169 CA ASP A 15 4.012 -0.522 3.744 1.00 0.00 C ATOM 170 C ASP A 15 3.536 -1.794 3.050 1.00 0.00 C ATOM 171 O ASP A 15 2.554 -1.780 2.308 1.00 0.00 O ATOM 172 CB ASP A 15 3.266 0.690 3.181 1.00 0.00 C ATOM 173 CG ASP A 15 3.325 1.888 4.108 1.00 0.00 C ATOM 174 OD1 ASP A 15 3.229 1.691 5.337 1.00 0.00 O ATOM 175 OD2 ASP A 15 3.466 3.022 3.605 1.00 0.00 O ATOM 0 HA ASP A 15 3.798 -0.609 4.809 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.694 0.960 2.216 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.224 0.422 3.004 1.00 0.00 H new ATOM 180 N HIS A 16 4.241 -2.895 3.295 1.00 0.00 N ATOM 181 CA HIS A 16 3.891 -4.176 2.694 1.00 0.00 C ATOM 182 C HIS A 16 2.730 -4.828 3.439 1.00 0.00 C ATOM 183 O HIS A 16 2.792 -5.028 4.652 1.00 0.00 O ATOM 184 CB HIS A 16 5.101 -5.111 2.694 1.00 0.00 C ATOM 185 CG HIS A 16 6.002 -4.926 1.511 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.439 -5.810 0.584 1.00 0.00 N flip ATOM 187 CD2 HIS A 16 6.563 -3.712 1.176 1.00 0.00 C flip ATOM 188 CE1 HIS A 16 7.247 -5.121 -0.286 1.00 0.00 C flip ATOM 189 NE2 HIS A 16 7.305 -3.857 0.092 1.00 0.00 N flip ATOM 0 H HIS A 16 5.058 -2.925 3.905 1.00 0.00 H new ATOM 0 HA HIS A 16 3.582 -3.993 1.665 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.675 -4.949 3.606 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.752 -6.143 2.716 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.211 -6.803 0.540 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.419 -2.787 1.715 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.753 -5.544 -1.141 1.00 0.00 H new ATOM 198 N CYS A 17 1.672 -5.156 2.705 1.00 0.00 N ATOM 199 CA CYS A 17 0.496 -5.783 3.296 1.00 0.00 C ATOM 200 C CYS A 17 0.886 -7.018 4.103 1.00 0.00 C ATOM 201 O CYS A 17 1.455 -7.968 3.566 1.00 0.00 O ATOM 202 CB CYS A 17 -0.505 -6.168 2.205 1.00 0.00 C ATOM 203 SG CYS A 17 -2.149 -6.633 2.835 1.00 0.00 S ATOM 0 H CYS A 17 1.605 -4.998 1.700 1.00 0.00 H new ATOM 0 HA CYS A 17 0.030 -5.063 3.969 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.615 -5.330 1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.099 -7.001 1.632 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.050 -6.359 1.939 1.00 0.00 H new ATOM 208 N ALA A 18 0.575 -6.997 5.395 1.00 0.00 N ATOM 209 CA ALA A 18 0.890 -8.115 6.275 1.00 0.00 C ATOM 210 C ALA A 18 -0.004 -9.315 5.980 1.00 0.00 C ATOM 211 O ALA A 18 0.162 -10.383 6.568 1.00 0.00 O ATOM 212 CB ALA A 18 0.751 -7.696 7.731 1.00 0.00 C ATOM 0 H ALA A 18 0.105 -6.217 5.855 1.00 0.00 H new ATOM 0 HA ALA A 18 1.923 -8.411 6.090 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.989 -8.541 8.377 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.436 -6.875 7.940 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.272 -7.372 7.920 1.00 0.00 H new ATOM 218 N ARG A 19 -0.952 -9.130 5.067 1.00 0.00 N ATOM 219 CA ARG A 19 -1.873 -10.198 4.696 1.00 0.00 C ATOM 220 C ARG A 19 -1.409 -10.899 3.423 1.00 0.00 C ATOM 221 O ARG A 19 -1.389 -12.128 3.350 1.00 0.00 O ATOM 222 CB ARG A 19 -3.283 -9.637 4.497 1.00 0.00 C ATOM 223 CG ARG A 19 -4.258 -10.639 3.902 1.00 0.00 C ATOM 224 CD ARG A 19 -5.701 -10.216 4.130 1.00 0.00 C ATOM 225 NE ARG A 19 -6.633 -11.324 3.939 1.00 0.00 N ATOM 226 CZ ARG A 19 -6.856 -12.262 4.852 1.00 0.00 C ATOM 227 NH1 ARG A 19 -6.217 -12.228 6.013 1.00 0.00 N ATOM 228 NH2 ARG A 19 -7.720 -13.239 4.605 1.00 0.00 N ATOM 0 H ARG A 19 -1.102 -8.252 4.571 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.889 -10.927 5.506 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.668 -9.295 5.458 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.229 -8.764 3.846 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.072 -10.739 2.833 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.091 -11.620 4.347 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.808 -9.823 5.141 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.954 -9.407 3.445 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.140 -11.380 3.056 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.552 -11.480 6.207 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.391 -12.950 6.712 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.214 -13.270 3.713 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.890 -13.959 5.307 1.00 0.00 H new ATOM 242 N HIS A 20 -1.036 -10.109 2.421 1.00 0.00 N ATOM 243 CA HIS A 20 -0.572 -10.654 1.150 1.00 0.00 C ATOM 244 C HIS A 20 0.930 -10.439 0.983 1.00 0.00 C ATOM 245 O HIS A 20 1.630 -11.287 0.432 1.00 0.00 O ATOM 246 CB HIS A 20 -1.324 -10.005 -0.013 1.00 0.00 C ATOM 247 CG HIS A 20 -2.810 -10.169 0.069 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.617 -11.161 -0.375 1.00 0.00 N flip ATOM 249 CD2 HIS A 20 -3.638 -9.241 0.664 1.00 0.00 C flip ATOM 250 CE1 HIS A 20 -4.904 -10.818 -0.043 1.00 0.00 C flip ATOM 251 NE2 HIS A 20 -4.890 -9.656 0.584 1.00 0.00 N flip ATOM 0 H HIS A 20 -1.046 -9.090 2.465 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.771 -11.726 1.148 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.085 -8.942 -0.041 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.970 -10.436 -0.949 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.314 -8.319 1.124 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.785 -11.404 -0.260 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -5.707 -9.163 0.945 1.00 0.00 H new ATOM 259 N GLY A 21 1.417 -9.299 1.463 1.00 0.00 N ATOM 260 CA GLY A 21 2.832 -8.994 1.356 1.00 0.00 C ATOM 261 C GLY A 21 3.136 -8.047 0.212 1.00 0.00 C ATOM 262 O GLY A 21 4.299 -7.806 -0.109 1.00 0.00 O ATOM 0 H GLY A 21 0.857 -8.581 1.924 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.177 -8.552 2.291 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.390 -9.920 1.216 1.00 0.00 H new ATOM 266 N GLU A 22 2.088 -7.510 -0.405 1.00 0.00 N ATOM 267 CA GLU A 22 2.250 -6.587 -1.521 1.00 0.00 C ATOM 268 C GLU A 22 2.357 -5.147 -1.026 1.00 0.00 C ATOM 269 O GLU A 22 1.723 -4.769 -0.040 1.00 0.00 O ATOM 270 CB GLU A 22 1.075 -6.717 -2.494 1.00 0.00 C ATOM 271 CG GLU A 22 1.271 -7.799 -3.542 1.00 0.00 C ATOM 272 CD GLU A 22 1.888 -9.060 -2.971 1.00 0.00 C ATOM 273 OE1 GLU A 22 1.370 -9.565 -1.952 1.00 0.00 O ATOM 274 OE2 GLU A 22 2.888 -9.543 -3.541 1.00 0.00 O ATOM 0 H GLU A 22 1.118 -7.699 -0.151 1.00 0.00 H new ATOM 0 HA GLU A 22 3.173 -6.844 -2.040 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.168 -6.930 -1.929 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.921 -5.761 -2.995 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.309 -8.042 -3.992 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.908 -7.416 -4.339 1.00 0.00 H new ATOM 281 N LYS A 23 3.164 -4.349 -1.715 1.00 0.00 N ATOM 282 CA LYS A 23 3.356 -2.951 -1.348 1.00 0.00 C ATOM 283 C LYS A 23 2.038 -2.186 -1.412 1.00 0.00 C ATOM 284 O LYS A 23 1.313 -2.259 -2.405 1.00 0.00 O ATOM 285 CB LYS A 23 4.384 -2.295 -2.273 1.00 0.00 C ATOM 286 CG LYS A 23 5.809 -2.754 -2.020 1.00 0.00 C ATOM 287 CD LYS A 23 6.698 -2.503 -3.226 1.00 0.00 C ATOM 288 CE LYS A 23 7.116 -1.043 -3.318 1.00 0.00 C ATOM 289 NZ LYS A 23 8.437 -0.885 -3.986 1.00 0.00 N ATOM 0 H LYS A 23 3.697 -4.647 -2.532 1.00 0.00 H new ATOM 0 HA LYS A 23 3.726 -2.918 -0.323 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.120 -2.512 -3.308 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.332 -1.213 -2.151 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.213 -2.230 -1.154 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.812 -3.817 -1.779 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.585 -3.133 -3.162 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.169 -2.789 -4.135 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.361 -0.483 -3.870 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.162 -0.615 -2.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.686 0.124 -4.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.163 -1.398 -3.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.387 -1.270 -4.951 1.00 0.00 H new ATOM 303 N LEU A 24 1.733 -1.452 -0.347 1.00 0.00 N ATOM 304 CA LEU A 24 0.502 -0.672 -0.283 1.00 0.00 C ATOM 305 C LEU A 24 0.704 0.714 -0.887 1.00 0.00 C ATOM 306 O LEU A 24 1.275 1.602 -0.252 1.00 0.00 O ATOM 307 CB LEU A 24 0.030 -0.546 1.166 1.00 0.00 C ATOM 308 CG LEU A 24 -0.205 -1.860 1.913 1.00 0.00 C ATOM 309 CD1 LEU A 24 -0.184 -1.630 3.416 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.523 -2.488 1.485 1.00 0.00 C ATOM 0 H LEU A 24 2.321 -1.381 0.483 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.260 -1.193 -0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.768 0.035 1.718 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.898 0.025 1.176 1.00 0.00 H new ATOM 0 HG LEU A 24 0.601 -2.549 1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.353 -2.576 3.931 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.785 -1.225 3.709 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.969 -0.924 3.687 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.674 -3.422 2.026 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.341 -1.803 1.707 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.499 -2.689 0.414 1.00 0.00 H new ATOM 322 N LEU A 25 0.230 0.894 -2.115 1.00 0.00 N ATOM 323 CA LEU A 25 0.356 2.173 -2.804 1.00 0.00 C ATOM 324 C LEU A 25 -1.016 2.763 -3.112 1.00 0.00 C ATOM 325 O LEU A 25 -1.124 3.818 -3.739 1.00 0.00 O ATOM 326 CB LEU A 25 1.153 2.001 -4.098 1.00 0.00 C ATOM 327 CG LEU A 25 2.539 1.371 -3.955 1.00 0.00 C ATOM 328 CD1 LEU A 25 3.152 1.114 -5.322 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.446 2.263 -3.120 1.00 0.00 C ATOM 0 H LEU A 25 -0.245 0.170 -2.654 1.00 0.00 H new ATOM 0 HA LEU A 25 0.887 2.861 -2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.567 1.389 -4.783 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.267 2.980 -4.563 1.00 0.00 H new ATOM 0 HG LEU A 25 2.432 0.415 -3.443 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.138 0.666 -5.200 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.512 0.436 -5.886 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.246 2.056 -5.861 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.428 1.799 -3.028 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.547 3.234 -3.604 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.013 2.395 -2.128 1.00 0.00 H new ATOM 341 N LEU A 26 -2.063 2.077 -2.667 1.00 0.00 N ATOM 342 CA LEU A 26 -3.430 2.534 -2.894 1.00 0.00 C ATOM 343 C LEU A 26 -4.089 2.950 -1.582 1.00 0.00 C ATOM 344 O LEU A 26 -3.736 2.453 -0.513 1.00 0.00 O ATOM 345 CB LEU A 26 -4.252 1.433 -3.565 1.00 0.00 C ATOM 346 CG LEU A 26 -3.822 1.041 -4.979 1.00 0.00 C ATOM 347 CD1 LEU A 26 -4.409 -0.309 -5.361 1.00 0.00 C ATOM 348 CD2 LEU A 26 -4.240 2.109 -5.979 1.00 0.00 C ATOM 0 H LEU A 26 -1.992 1.202 -2.147 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.393 3.402 -3.552 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.214 0.544 -2.936 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.293 1.754 -3.599 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.735 0.960 -4.998 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.092 -0.571 -6.370 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.059 -1.069 -4.662 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.497 -0.256 -5.325 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.926 1.813 -6.980 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.324 2.223 -5.958 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.770 3.057 -5.717 1.00 0.00 H new ATOM 360 N PHE A 27 -5.051 3.862 -1.673 1.00 0.00 N ATOM 361 CA PHE A 27 -5.762 4.344 -0.494 1.00 0.00 C ATOM 362 C PHE A 27 -7.271 4.221 -0.681 1.00 0.00 C ATOM 363 O PHE A 27 -7.868 4.932 -1.489 1.00 0.00 O ATOM 364 CB PHE A 27 -5.389 5.800 -0.207 1.00 0.00 C ATOM 365 CG PHE A 27 -5.880 6.293 1.124 1.00 0.00 C ATOM 366 CD1 PHE A 27 -7.159 6.810 1.256 1.00 0.00 C ATOM 367 CD2 PHE A 27 -5.064 6.241 2.242 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.615 7.265 2.480 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.514 6.693 3.467 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.791 7.207 3.586 1.00 0.00 C ATOM 0 H PHE A 27 -5.356 4.282 -2.551 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.467 3.727 0.355 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.305 5.904 -0.246 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.798 6.434 -0.994 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.807 6.858 0.393 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -4.064 5.842 2.155 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.614 7.665 2.570 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.868 6.645 4.331 1.00 0.00 H new ATOM 0 HZ PHE A 27 -7.144 7.563 4.543 1.00 0.00 H new ATOM 380 N CYS A 28 -7.882 3.313 0.073 1.00 0.00 N ATOM 381 CA CYS A 28 -9.321 3.094 -0.009 1.00 0.00 C ATOM 382 C CYS A 28 -10.083 4.225 0.676 1.00 0.00 C ATOM 383 O CYS A 28 -9.698 4.682 1.752 1.00 0.00 O ATOM 384 CB CYS A 28 -9.692 1.754 0.630 1.00 0.00 C ATOM 385 SG CYS A 28 -11.450 1.309 0.458 1.00 0.00 S ATOM 0 H CYS A 28 -7.403 2.717 0.748 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.601 3.076 -1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.084 0.969 0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.439 1.786 1.690 1.00 0.00 H new ATOM 0 HG CYS A 28 -11.854 0.712 1.540 1.00 0.00 H new ATOM 390 N GLN A 29 -11.165 4.670 0.045 1.00 0.00 N ATOM 391 CA GLN A 29 -11.980 5.747 0.594 1.00 0.00 C ATOM 392 C GLN A 29 -13.036 5.199 1.547 1.00 0.00 C ATOM 393 O GLN A 29 -13.187 5.686 2.667 1.00 0.00 O ATOM 394 CB GLN A 29 -12.652 6.532 -0.534 1.00 0.00 C ATOM 395 CG GLN A 29 -11.768 7.614 -1.133 1.00 0.00 C ATOM 396 CD GLN A 29 -11.842 8.919 -0.366 1.00 0.00 C ATOM 397 OE1 GLN A 29 -12.928 9.429 -0.088 1.00 0.00 O ATOM 398 NE2 GLN A 29 -10.684 9.468 -0.018 1.00 0.00 N ATOM 0 H GLN A 29 -11.497 4.302 -0.846 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.325 6.416 1.153 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.948 5.839 -1.322 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.565 6.990 -0.153 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.735 7.266 -1.151 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.064 7.788 -2.168 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.807 9.011 -0.269 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.671 10.346 0.500 1.00 0.00 H new ATOM 407 N GLU A 30 -13.765 4.183 1.094 1.00 0.00 N ATOM 408 CA GLU A 30 -14.808 3.570 1.908 1.00 0.00 C ATOM 409 C GLU A 30 -14.282 3.225 3.298 1.00 0.00 C ATOM 410 O GLU A 30 -14.997 3.349 4.293 1.00 0.00 O ATOM 411 CB GLU A 30 -15.343 2.309 1.226 1.00 0.00 C ATOM 412 CG GLU A 30 -16.803 2.022 1.536 1.00 0.00 C ATOM 413 CD GLU A 30 -17.044 1.756 3.010 1.00 0.00 C ATOM 414 OE1 GLU A 30 -16.272 0.978 3.608 1.00 0.00 O ATOM 415 OE2 GLU A 30 -18.007 2.328 3.564 1.00 0.00 O ATOM 0 H GLU A 30 -13.652 3.768 0.169 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.620 4.290 2.014 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -15.222 2.411 0.147 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -14.740 1.455 1.535 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -17.411 2.869 1.219 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -17.131 1.159 0.956 1.00 0.00 H new ATOM 422 N ASP A 31 -13.028 2.792 3.359 1.00 0.00 N ATOM 423 CA ASP A 31 -12.404 2.429 4.626 1.00 0.00 C ATOM 424 C ASP A 31 -11.456 3.526 5.099 1.00 0.00 C ATOM 425 O ASP A 31 -11.339 3.787 6.295 1.00 0.00 O ATOM 426 CB ASP A 31 -11.647 1.108 4.487 1.00 0.00 C ATOM 427 CG ASP A 31 -12.578 -0.080 4.336 1.00 0.00 C ATOM 428 OD1 ASP A 31 -12.986 -0.648 5.370 1.00 0.00 O ATOM 429 OD2 ASP A 31 -12.896 -0.441 3.183 1.00 0.00 O ATOM 0 H ASP A 31 -12.423 2.684 2.545 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.192 2.310 5.369 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.986 1.160 3.622 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.014 0.961 5.362 1.00 0.00 H new ATOM 434 N GLY A 32 -10.778 4.165 4.149 1.00 0.00 N ATOM 435 CA GLY A 32 -9.847 5.226 4.488 1.00 0.00 C ATOM 436 C GLY A 32 -8.486 4.695 4.892 1.00 0.00 C ATOM 437 O GLY A 32 -7.761 5.337 5.652 1.00 0.00 O ATOM 0 H GLY A 32 -10.857 3.967 3.152 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.734 5.893 3.633 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.259 5.820 5.304 1.00 0.00 H new ATOM 441 N LYS A 33 -8.137 3.518 4.384 1.00 0.00 N ATOM 442 CA LYS A 33 -6.854 2.899 4.696 1.00 0.00 C ATOM 443 C LYS A 33 -6.087 2.566 3.420 1.00 0.00 C ATOM 444 O LYS A 33 -6.584 2.771 2.313 1.00 0.00 O ATOM 445 CB LYS A 33 -7.064 1.629 5.524 1.00 0.00 C ATOM 446 CG LYS A 33 -8.138 0.711 4.966 1.00 0.00 C ATOM 447 CD LYS A 33 -7.784 -0.752 5.177 1.00 0.00 C ATOM 448 CE LYS A 33 -7.660 -1.088 6.655 1.00 0.00 C ATOM 449 NZ LYS A 33 -8.991 -1.258 7.299 1.00 0.00 N ATOM 0 H LYS A 33 -8.725 2.973 3.754 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.267 3.610 5.277 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.123 1.082 5.580 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.331 1.909 6.543 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.091 0.929 5.448 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.267 0.905 3.901 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.549 -1.382 4.723 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.845 -0.977 4.672 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.081 -2.004 6.772 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.110 -0.296 7.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.863 -1.486 8.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.535 -0.376 7.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.507 -2.031 6.832 1.00 0.00 H new ATOM 463 N VAL A 34 -4.873 2.050 3.583 1.00 0.00 N ATOM 464 CA VAL A 34 -4.038 1.686 2.445 1.00 0.00 C ATOM 465 C VAL A 34 -4.083 0.183 2.189 1.00 0.00 C ATOM 466 O VAL A 34 -3.687 -0.614 3.039 1.00 0.00 O ATOM 467 CB VAL A 34 -2.574 2.115 2.662 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.353 3.532 2.155 1.00 0.00 C ATOM 469 CG2 VAL A 34 -2.199 2.000 4.131 1.00 0.00 C ATOM 0 H VAL A 34 -4.446 1.875 4.493 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.438 2.212 1.578 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.928 1.447 2.093 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.314 3.818 2.316 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.581 3.577 1.090 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.006 4.218 2.695 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.162 2.307 4.267 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.849 2.644 4.724 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.317 0.967 4.457 1.00 0.00 H new ATOM 479 N ILE A 35 -4.567 -0.196 1.011 1.00 0.00 N ATOM 480 CA ILE A 35 -4.662 -1.603 0.642 1.00 0.00 C ATOM 481 C ILE A 35 -3.753 -1.924 -0.539 1.00 0.00 C ATOM 482 O ILE A 35 -3.237 -1.024 -1.203 1.00 0.00 O ATOM 483 CB ILE A 35 -6.108 -1.994 0.283 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.567 -1.245 -0.969 1.00 0.00 C ATOM 485 CG2 ILE A 35 -7.040 -1.706 1.451 1.00 0.00 C ATOM 486 CD1 ILE A 35 -7.898 -1.723 -1.506 1.00 0.00 C ATOM 0 H ILE A 35 -4.899 0.451 0.296 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.343 -2.179 1.510 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.138 -3.063 0.074 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.637 -0.181 -0.741 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.810 -1.355 -1.746 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.058 -1.988 1.182 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.722 -2.281 2.321 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.008 -0.643 1.688 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.160 -1.147 -2.394 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.827 -2.779 -1.766 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.667 -1.587 -0.746 1.00 0.00 H new ATOM 498 N CYS A 36 -3.561 -3.213 -0.798 1.00 0.00 N ATOM 499 CA CYS A 36 -2.715 -3.655 -1.900 1.00 0.00 C ATOM 500 C CYS A 36 -3.561 -4.139 -3.075 1.00 0.00 C ATOM 501 O CYS A 36 -4.790 -4.148 -3.006 1.00 0.00 O ATOM 502 CB CYS A 36 -1.780 -4.774 -1.436 1.00 0.00 C ATOM 503 SG CYS A 36 -2.638 -6.303 -0.941 1.00 0.00 S ATOM 0 H CYS A 36 -3.980 -3.971 -0.259 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.118 -2.805 -2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.082 -5.006 -2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.189 -4.413 -0.594 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.631 -6.008 -0.156 1.00 0.00 H new ATOM 508 N TRP A 37 -2.894 -4.540 -4.151 1.00 0.00 N ATOM 509 CA TRP A 37 -3.583 -5.025 -5.341 1.00 0.00 C ATOM 510 C TRP A 37 -4.579 -6.123 -4.983 1.00 0.00 C ATOM 511 O TRP A 37 -5.784 -5.974 -5.191 1.00 0.00 O ATOM 512 CB TRP A 37 -2.573 -5.549 -6.363 1.00 0.00 C ATOM 513 CG TRP A 37 -1.243 -4.862 -6.289 1.00 0.00 C ATOM 514 CD1 TRP A 37 -0.018 -5.457 -6.184 1.00 0.00 C ATOM 515 CD2 TRP A 37 -1.005 -3.451 -6.313 1.00 0.00 C ATOM 516 NE1 TRP A 37 0.967 -4.500 -6.141 1.00 0.00 N ATOM 517 CE2 TRP A 37 0.388 -3.262 -6.220 1.00 0.00 C ATOM 518 CE3 TRP A 37 -1.832 -2.328 -6.407 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.968 -1.996 -6.216 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.255 -1.073 -6.402 1.00 0.00 C ATOM 521 CH2 TRP A 37 0.134 -0.915 -6.309 1.00 0.00 C ATOM 0 H TRP A 37 -1.877 -4.539 -4.224 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.131 -4.191 -5.778 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.431 -6.618 -6.207 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.983 -5.425 -7.365 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.151 -6.523 -6.141 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.968 -4.682 -6.063 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -2.904 -2.440 -6.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.038 -1.872 -6.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.885 -0.199 -6.471 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.555 0.080 -6.311 1.00 0.00 H new ATOM 532 N LEU A 38 -4.070 -7.225 -4.444 1.00 0.00 N ATOM 533 CA LEU A 38 -4.916 -8.349 -4.056 1.00 0.00 C ATOM 534 C LEU A 38 -6.098 -7.876 -3.216 1.00 0.00 C ATOM 535 O LEU A 38 -7.242 -8.259 -3.463 1.00 0.00 O ATOM 536 CB LEU A 38 -4.101 -9.381 -3.275 1.00 0.00 C ATOM 537 CG LEU A 38 -2.864 -9.934 -3.984 1.00 0.00 C ATOM 538 CD1 LEU A 38 -2.452 -11.267 -3.376 1.00 0.00 C ATOM 539 CD2 LEU A 38 -3.126 -10.084 -5.475 1.00 0.00 C ATOM 0 H LEU A 38 -3.076 -7.365 -4.265 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.302 -8.812 -4.964 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.785 -8.929 -2.335 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.755 -10.216 -3.023 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.045 -9.227 -3.849 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -1.570 -11.646 -3.893 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.222 -11.129 -2.319 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -3.268 -11.982 -3.480 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.235 -10.479 -5.963 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -3.959 -10.770 -5.631 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.372 -9.111 -5.901 1.00 0.00 H new ATOM 551 N CYS A 39 -5.815 -7.040 -2.223 1.00 0.00 N ATOM 552 CA CYS A 39 -6.853 -6.512 -1.347 1.00 0.00 C ATOM 553 C CYS A 39 -7.940 -5.808 -2.154 1.00 0.00 C ATOM 554 O CYS A 39 -9.122 -6.127 -2.032 1.00 0.00 O ATOM 555 CB CYS A 39 -6.248 -5.543 -0.330 1.00 0.00 C ATOM 556 SG CYS A 39 -5.614 -6.346 1.177 1.00 0.00 S ATOM 0 H CYS A 39 -4.874 -6.713 -2.005 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.305 -7.349 -0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.435 -4.995 -0.806 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.004 -4.811 -0.048 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.121 -5.445 1.974 1.00 0.00 H new ATOM 561 N GLU A 40 -7.529 -4.849 -2.978 1.00 0.00 N ATOM 562 CA GLU A 40 -8.468 -4.099 -3.804 1.00 0.00 C ATOM 563 C GLU A 40 -9.373 -5.042 -4.593 1.00 0.00 C ATOM 564 O GLU A 40 -10.584 -4.836 -4.671 1.00 0.00 O ATOM 565 CB GLU A 40 -7.713 -3.177 -4.765 1.00 0.00 C ATOM 566 CG GLU A 40 -8.610 -2.494 -5.783 1.00 0.00 C ATOM 567 CD GLU A 40 -9.581 -1.520 -5.145 1.00 0.00 C ATOM 568 OE1 GLU A 40 -10.208 -1.888 -4.130 1.00 0.00 O ATOM 569 OE2 GLU A 40 -9.714 -0.391 -5.661 1.00 0.00 O ATOM 0 H GLU A 40 -6.553 -4.574 -3.091 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.090 -3.494 -3.144 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.188 -2.416 -4.188 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.955 -3.757 -5.292 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.992 -1.963 -6.508 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.169 -3.250 -6.334 1.00 0.00 H new ATOM 576 N ARG A 41 -8.775 -6.076 -5.175 1.00 0.00 N ATOM 577 CA ARG A 41 -9.525 -7.050 -5.959 1.00 0.00 C ATOM 578 C ARG A 41 -10.079 -8.156 -5.065 1.00 0.00 C ATOM 579 O ARG A 41 -10.453 -9.226 -5.545 1.00 0.00 O ATOM 580 CB ARG A 41 -8.636 -7.655 -7.046 1.00 0.00 C ATOM 581 CG ARG A 41 -8.224 -6.661 -8.120 1.00 0.00 C ATOM 582 CD ARG A 41 -7.370 -7.320 -9.192 1.00 0.00 C ATOM 583 NE ARG A 41 -6.050 -7.691 -8.689 1.00 0.00 N ATOM 584 CZ ARG A 41 -4.983 -7.838 -9.466 1.00 0.00 C ATOM 585 NH1 ARG A 41 -5.079 -7.646 -10.774 1.00 0.00 N ATOM 586 NH2 ARG A 41 -3.816 -8.178 -8.934 1.00 0.00 N ATOM 0 H ARG A 41 -7.774 -6.261 -5.119 1.00 0.00 H new ATOM 0 HA ARG A 41 -10.362 -6.534 -6.430 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -7.740 -8.068 -6.582 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -9.164 -8.485 -7.515 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -9.114 -6.228 -8.577 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -7.669 -5.841 -7.664 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -7.879 -8.209 -9.565 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.258 -6.639 -10.036 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.942 -7.846 -7.687 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.974 -7.384 -11.187 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.257 -7.760 -11.368 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.738 -8.327 -7.928 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -2.997 -8.291 -9.531 1.00 0.00 H new ATOM 600 N SER A 42 -10.126 -7.891 -3.764 1.00 0.00 N ATOM 601 CA SER A 42 -10.630 -8.865 -2.803 1.00 0.00 C ATOM 602 C SER A 42 -12.050 -8.516 -2.369 1.00 0.00 C ATOM 603 O SER A 42 -12.408 -7.343 -2.266 1.00 0.00 O ATOM 604 CB SER A 42 -9.712 -8.928 -1.580 1.00 0.00 C ATOM 605 OG SER A 42 -9.868 -10.155 -0.889 1.00 0.00 O ATOM 0 H SER A 42 -9.821 -7.010 -3.351 1.00 0.00 H new ATOM 0 HA SER A 42 -10.647 -9.841 -3.287 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.674 -8.813 -1.894 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.936 -8.098 -0.910 1.00 0.00 H new ATOM 0 HG SER A 42 -9.270 -10.172 -0.113 1.00 0.00 H new ATOM 611 N GLN A 43 -12.855 -9.544 -2.117 1.00 0.00 N ATOM 612 CA GLN A 43 -14.236 -9.347 -1.696 1.00 0.00 C ATOM 613 C GLN A 43 -14.317 -8.353 -0.541 1.00 0.00 C ATOM 614 O GLN A 43 -15.380 -7.805 -0.256 1.00 0.00 O ATOM 615 CB GLN A 43 -14.861 -10.680 -1.281 1.00 0.00 C ATOM 616 CG GLN A 43 -15.512 -11.431 -2.431 1.00 0.00 C ATOM 617 CD GLN A 43 -16.098 -12.762 -2.002 1.00 0.00 C ATOM 618 OE1 GLN A 43 -16.779 -12.853 -0.981 1.00 0.00 O ATOM 619 NE2 GLN A 43 -15.834 -13.804 -2.782 1.00 0.00 N ATOM 0 H GLN A 43 -12.574 -10.521 -2.197 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.792 -8.941 -2.541 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.091 -11.310 -0.836 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -15.608 -10.497 -0.509 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.300 -10.814 -2.863 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -14.773 -11.599 -3.214 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -15.265 -13.683 -3.620 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -16.201 -14.725 -2.543 1.00 0.00 H new ATOM 628 N GLU A 44 -13.185 -8.128 0.119 1.00 0.00 N ATOM 629 CA GLU A 44 -13.129 -7.201 1.243 1.00 0.00 C ATOM 630 C GLU A 44 -13.236 -5.756 0.763 1.00 0.00 C ATOM 631 O GLU A 44 -14.069 -4.989 1.248 1.00 0.00 O ATOM 632 CB GLU A 44 -11.829 -7.394 2.028 1.00 0.00 C ATOM 633 CG GLU A 44 -11.914 -8.479 3.088 1.00 0.00 C ATOM 634 CD GLU A 44 -10.869 -8.315 4.175 1.00 0.00 C ATOM 635 OE1 GLU A 44 -10.501 -7.160 4.474 1.00 0.00 O ATOM 636 OE2 GLU A 44 -10.419 -9.341 4.726 1.00 0.00 O ATOM 0 H GLU A 44 -12.296 -8.574 -0.105 1.00 0.00 H new ATOM 0 HA GLU A 44 -13.975 -7.412 1.897 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.027 -7.640 1.332 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.559 -6.452 2.505 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -12.907 -8.465 3.538 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -11.792 -9.454 2.616 1.00 0.00 H new ATOM 643 N HIS A 45 -12.387 -5.392 -0.193 1.00 0.00 N ATOM 644 CA HIS A 45 -12.386 -4.039 -0.739 1.00 0.00 C ATOM 645 C HIS A 45 -12.884 -4.035 -2.181 1.00 0.00 C ATOM 646 O HIS A 45 -12.656 -3.080 -2.924 1.00 0.00 O ATOM 647 CB HIS A 45 -10.981 -3.440 -0.670 1.00 0.00 C ATOM 648 CG HIS A 45 -10.480 -3.247 0.728 1.00 0.00 C ATOM 649 ND1 HIS A 45 -10.870 -2.193 1.528 1.00 0.00 N ATOM 650 CD2 HIS A 45 -9.616 -3.980 1.468 1.00 0.00 C ATOM 651 CE1 HIS A 45 -10.267 -2.287 2.700 1.00 0.00 C ATOM 652 NE2 HIS A 45 -9.501 -3.362 2.690 1.00 0.00 N ATOM 0 H HIS A 45 -11.692 -6.014 -0.605 1.00 0.00 H new ATOM 0 HA HIS A 45 -13.062 -3.430 -0.138 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.291 -4.090 -1.208 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -10.979 -2.479 -1.184 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -9.111 -4.882 1.156 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.381 -1.601 3.526 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -8.918 -3.682 3.464 1.00 0.00 H new ATOM 660 N ARG A 46 -13.562 -5.110 -2.571 1.00 0.00 N ATOM 661 CA ARG A 46 -14.090 -5.231 -3.924 1.00 0.00 C ATOM 662 C ARG A 46 -15.038 -4.079 -4.243 1.00 0.00 C ATOM 663 O ARG A 46 -15.960 -3.791 -3.481 1.00 0.00 O ATOM 664 CB ARG A 46 -14.817 -6.566 -4.094 1.00 0.00 C ATOM 665 CG ARG A 46 -14.927 -7.020 -5.540 1.00 0.00 C ATOM 666 CD ARG A 46 -16.062 -8.015 -5.727 1.00 0.00 C ATOM 667 NE ARG A 46 -17.347 -7.349 -5.920 1.00 0.00 N ATOM 668 CZ ARG A 46 -17.787 -6.929 -7.101 1.00 0.00 C ATOM 669 NH1 ARG A 46 -17.049 -7.106 -8.188 1.00 0.00 N ATOM 670 NH2 ARG A 46 -18.968 -6.331 -7.196 1.00 0.00 N ATOM 0 H ARG A 46 -13.758 -5.909 -1.969 1.00 0.00 H new ATOM 0 HA ARG A 46 -13.251 -5.191 -4.619 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -14.293 -7.331 -3.521 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -15.818 -6.481 -3.672 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -15.091 -6.155 -6.183 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -13.987 -7.476 -5.852 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -15.850 -8.650 -6.587 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -16.119 -8.668 -4.856 1.00 0.00 H new ATOM 0 HE ARG A 46 -17.939 -7.198 -5.103 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -16.141 -7.566 -8.119 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -17.389 -6.783 -9.094 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -19.539 -6.194 -6.362 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -19.305 -6.009 -8.103 1.00 0.00 H new ATOM 684 N GLY A 47 -14.805 -3.422 -5.376 1.00 0.00 N ATOM 685 CA GLY A 47 -15.646 -2.309 -5.775 1.00 0.00 C ATOM 686 C GLY A 47 -15.231 -1.006 -5.122 1.00 0.00 C ATOM 687 O GLY A 47 -15.562 0.075 -5.612 1.00 0.00 O ATOM 0 H GLY A 47 -14.049 -3.641 -6.024 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.606 -2.198 -6.859 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.682 -2.529 -5.515 1.00 0.00 H new ATOM 691 N HIS A 48 -14.505 -1.106 -4.013 1.00 0.00 N ATOM 692 CA HIS A 48 -14.045 0.075 -3.291 1.00 0.00 C ATOM 693 C HIS A 48 -13.102 0.907 -4.156 1.00 0.00 C ATOM 694 O HIS A 48 -12.210 0.370 -4.813 1.00 0.00 O ATOM 695 CB HIS A 48 -13.342 -0.334 -1.997 1.00 0.00 C ATOM 696 CG HIS A 48 -14.218 -1.103 -1.057 1.00 0.00 C ATOM 697 ND1 HIS A 48 -13.879 -1.348 0.257 1.00 0.00 N ATOM 698 CD2 HIS A 48 -15.427 -1.680 -1.246 1.00 0.00 C ATOM 699 CE1 HIS A 48 -14.841 -2.045 0.835 1.00 0.00 C ATOM 700 NE2 HIS A 48 -15.793 -2.260 -0.055 1.00 0.00 N ATOM 0 H HIS A 48 -14.223 -1.992 -3.595 1.00 0.00 H new ATOM 0 HA HIS A 48 -14.916 0.683 -3.045 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.469 -0.938 -2.243 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.979 0.561 -1.492 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -15.998 -1.684 -2.162 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.848 -2.382 1.861 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -16.658 -2.773 0.114 1.00 0.00 H new ATOM 708 N HIS A 49 -13.306 2.221 -4.151 1.00 0.00 N ATOM 709 CA HIS A 49 -12.474 3.127 -4.934 1.00 0.00 C ATOM 710 C HIS A 49 -11.228 3.533 -4.153 1.00 0.00 C ATOM 711 O HIS A 49 -11.320 4.163 -3.099 1.00 0.00 O ATOM 712 CB HIS A 49 -13.270 4.371 -5.329 1.00 0.00 C ATOM 713 CG HIS A 49 -14.030 4.214 -6.611 1.00 0.00 C ATOM 714 ND1 HIS A 49 -15.226 4.854 -6.860 1.00 0.00 N ATOM 715 CD2 HIS A 49 -13.757 3.485 -7.718 1.00 0.00 C ATOM 716 CE1 HIS A 49 -15.656 4.525 -8.065 1.00 0.00 C ATOM 717 NE2 HIS A 49 -14.782 3.695 -8.607 1.00 0.00 N ATOM 0 H HIS A 49 -14.040 2.681 -3.613 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.160 2.603 -5.837 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -13.969 4.614 -4.529 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -12.587 5.215 -5.422 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -12.893 2.855 -7.873 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -16.567 4.875 -8.528 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -14.857 3.278 -9.535 1.00 0.00 H new ATOM 726 N THR A 50 -10.062 3.167 -4.677 1.00 0.00 N ATOM 727 CA THR A 50 -8.798 3.491 -4.028 1.00 0.00 C ATOM 728 C THR A 50 -7.993 4.485 -4.858 1.00 0.00 C ATOM 729 O THR A 50 -8.188 4.600 -6.068 1.00 0.00 O ATOM 730 CB THR A 50 -7.947 2.228 -3.793 1.00 0.00 C ATOM 731 OG1 THR A 50 -7.519 1.686 -5.048 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.736 1.179 -3.024 1.00 0.00 C ATOM 0 H THR A 50 -9.967 2.646 -5.549 1.00 0.00 H new ATOM 0 HA THR A 50 -9.043 3.940 -3.065 1.00 0.00 H new ATOM 0 HB THR A 50 -7.075 2.508 -3.202 1.00 0.00 H new ATOM 0 HG1 THR A 50 -8.164 1.013 -5.350 1.00 0.00 H new ATOM 0 HG21 THR A 50 -8.115 0.297 -2.870 1.00 0.00 H new ATOM 0 HG22 THR A 50 -9.035 1.585 -2.058 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.624 0.903 -3.592 1.00 0.00 H new ATOM 740 N PHE A 51 -7.088 5.202 -4.200 1.00 0.00 N ATOM 741 CA PHE A 51 -6.253 6.187 -4.877 1.00 0.00 C ATOM 742 C PHE A 51 -4.775 5.929 -4.602 1.00 0.00 C ATOM 743 O PHE A 51 -4.389 5.465 -3.528 1.00 0.00 O ATOM 744 CB PHE A 51 -6.628 7.600 -4.426 1.00 0.00 C ATOM 745 CG PHE A 51 -8.002 8.023 -4.860 1.00 0.00 C ATOM 746 CD1 PHE A 51 -9.120 7.646 -4.132 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.177 8.797 -5.996 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.386 8.034 -4.528 1.00 0.00 C ATOM 749 CE2 PHE A 51 -9.441 9.188 -6.397 1.00 0.00 C ATOM 750 CZ PHE A 51 -10.547 8.805 -5.663 1.00 0.00 C ATOM 0 H PHE A 51 -6.914 5.119 -3.198 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.426 6.097 -5.949 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.566 7.654 -3.339 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -5.897 8.305 -4.822 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -9.000 7.042 -3.245 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -7.316 9.098 -6.575 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.248 7.735 -3.951 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -9.564 9.792 -7.284 1.00 0.00 H new ATOM 0 HZ PHE A 51 -11.535 9.108 -5.976 1.00 0.00 H new ATOM 760 N PRO A 52 -3.926 6.234 -5.595 1.00 0.00 N ATOM 761 CA PRO A 52 -2.477 6.044 -5.484 1.00 0.00 C ATOM 762 C PRO A 52 -1.837 7.021 -4.505 1.00 0.00 C ATOM 763 O PRO A 52 -1.794 8.227 -4.752 1.00 0.00 O ATOM 764 CB PRO A 52 -1.976 6.307 -6.907 1.00 0.00 C ATOM 765 CG PRO A 52 -3.005 7.197 -7.513 1.00 0.00 C ATOM 766 CD PRO A 52 -4.317 6.790 -6.901 1.00 0.00 C ATOM 0 HA PRO A 52 -2.223 5.055 -5.103 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.996 6.783 -6.900 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.875 5.379 -7.469 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.786 8.244 -7.306 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.029 7.085 -8.597 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -4.990 7.640 -6.791 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.834 6.052 -7.514 1.00 0.00 H new