USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 365 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 Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= -3.63! C(o=-3.6!,f=-5.2!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.325) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -4:sc= 1.11 USER MOD Single : A 29 GLN : amide:sc= -4.15! C(o=-4.1!,f=-4.4!) USER MOD Single : A 30 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.022) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0173 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.0252 K(o=-0.025,f=-1.4!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0593 K(o=-0.059,f=-5.3!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 86:sc= 0.501 USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.044 -10.271 -0.072 1.00 0.00 N ATOM 180 CA SER A 15 -8.300 -10.030 0.629 1.00 0.00 C ATOM 181 C SER A 15 -8.114 -8.997 1.736 1.00 0.00 C ATOM 182 O SER A 15 -7.021 -8.842 2.279 1.00 0.00 O ATOM 183 CB SER A 15 -8.837 -11.335 1.219 1.00 0.00 C ATOM 184 OG SER A 15 -10.241 -11.273 1.401 1.00 0.00 O ATOM 0 HA SER A 15 -9.021 -9.641 -0.090 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.589 -12.166 0.558 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.352 -11.532 2.175 1.00 0.00 H new ATOM 0 HG SER A 15 -10.560 -12.120 1.778 1.00 0.00 H new ATOM 190 N ASN A 16 -9.192 -8.291 2.064 1.00 0.00 N ATOM 191 CA ASN A 16 -9.149 -7.271 3.106 1.00 0.00 C ATOM 192 C ASN A 16 -8.310 -7.739 4.291 1.00 0.00 C ATOM 193 O ASN A 16 -7.321 -7.102 4.655 1.00 0.00 O ATOM 194 CB ASN A 16 -10.566 -6.929 3.572 1.00 0.00 C ATOM 195 CG ASN A 16 -10.584 -6.308 4.955 1.00 0.00 C ATOM 196 OD1 ASN A 16 -11.092 -6.900 5.908 1.00 0.00 O ATOM 197 ND2 ASN A 16 -10.030 -5.107 5.072 1.00 0.00 N ATOM 0 H ASN A 16 -10.105 -8.406 1.624 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.686 -6.378 2.687 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.023 -6.241 2.861 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.173 -7.834 3.575 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.014 -4.639 5.978 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.620 -4.653 4.256 1.00 0.00 H new ATOM 204 N ASP A 17 -8.712 -8.855 4.889 1.00 0.00 N ATOM 205 CA ASP A 17 -7.997 -9.410 6.033 1.00 0.00 C ATOM 206 C ASP A 17 -6.546 -9.712 5.672 1.00 0.00 C ATOM 207 O ASP A 17 -5.622 -9.270 6.355 1.00 0.00 O ATOM 208 CB ASP A 17 -8.688 -10.682 6.526 1.00 0.00 C ATOM 209 CG ASP A 17 -10.188 -10.508 6.667 1.00 0.00 C ATOM 210 OD1 ASP A 17 -10.613 -9.518 7.299 1.00 0.00 O ATOM 211 OD2 ASP A 17 -10.935 -11.362 6.146 1.00 0.00 O ATOM 0 H ASP A 17 -9.529 -9.393 4.601 1.00 0.00 H new ATOM 0 HA ASP A 17 -8.008 -8.668 6.831 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.483 -11.496 5.831 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.267 -10.971 7.489 1.00 0.00 H new ATOM 216 N GLN A 18 -6.354 -10.468 4.596 1.00 0.00 N ATOM 217 CA GLN A 18 -5.015 -10.830 4.146 1.00 0.00 C ATOM 218 C GLN A 18 -4.094 -9.615 4.145 1.00 0.00 C ATOM 219 O GLN A 18 -3.034 -9.625 4.772 1.00 0.00 O ATOM 220 CB GLN A 18 -5.073 -11.442 2.745 1.00 0.00 C ATOM 221 CG GLN A 18 -5.356 -12.936 2.745 1.00 0.00 C ATOM 222 CD GLN A 18 -5.736 -13.457 1.373 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.774 -12.705 0.398 1.00 0.00 O ATOM 224 NE2 GLN A 18 -6.020 -14.752 1.289 1.00 0.00 N ATOM 0 H GLN A 18 -7.108 -10.842 4.020 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.613 -11.567 4.841 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.846 -10.934 2.167 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.125 -11.260 2.239 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.474 -13.469 3.101 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.162 -13.149 3.447 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.976 -15.339 2.122 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.282 -15.159 0.391 1.00 0.00 H new ATOM 233 N THR A 19 -4.504 -8.567 3.436 1.00 0.00 N ATOM 234 CA THR A 19 -3.715 -7.345 3.352 1.00 0.00 C ATOM 235 C THR A 19 -3.353 -6.828 4.740 1.00 0.00 C ATOM 236 O THR A 19 -2.181 -6.598 5.040 1.00 0.00 O ATOM 237 CB THR A 19 -4.469 -6.241 2.587 1.00 0.00 C ATOM 238 OG1 THR A 19 -4.946 -6.751 1.336 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.568 -5.041 2.341 1.00 0.00 C ATOM 0 H THR A 19 -5.379 -8.541 2.912 1.00 0.00 H new ATOM 0 HA THR A 19 -2.803 -7.595 2.810 1.00 0.00 H new ATOM 0 HB THR A 19 -5.315 -5.921 3.195 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.426 -6.044 0.856 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.122 -4.275 1.799 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.230 -4.638 3.296 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.705 -5.349 1.751 1.00 0.00 H new ATOM 247 N ILE A 20 -4.364 -6.648 5.582 1.00 0.00 N ATOM 248 CA ILE A 20 -4.151 -6.161 6.939 1.00 0.00 C ATOM 249 C ILE A 20 -2.881 -6.752 7.542 1.00 0.00 C ATOM 250 O ILE A 20 -1.958 -6.023 7.905 1.00 0.00 O ATOM 251 CB ILE A 20 -5.344 -6.497 7.853 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.578 -5.695 7.433 1.00 0.00 C ATOM 253 CG2 ILE A 20 -4.993 -6.217 9.306 1.00 0.00 C ATOM 254 CD1 ILE A 20 -7.861 -6.185 8.065 1.00 0.00 C ATOM 0 H ILE A 20 -5.340 -6.832 5.348 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.049 -5.078 6.872 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.572 -7.558 7.753 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.429 -4.648 7.698 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.677 -5.738 6.348 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.846 -6.459 9.940 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.139 -6.828 9.598 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.742 -5.163 9.423 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.693 -5.570 7.722 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.034 -7.222 7.779 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.782 -6.116 9.150 1.00 0.00 H new ATOM 266 N GLU A 21 -2.842 -8.076 7.644 1.00 0.00 N ATOM 267 CA GLU A 21 -1.684 -8.765 8.202 1.00 0.00 C ATOM 268 C GLU A 21 -0.459 -8.580 7.311 1.00 0.00 C ATOM 269 O GLU A 21 0.615 -8.205 7.783 1.00 0.00 O ATOM 270 CB GLU A 21 -1.983 -10.256 8.373 1.00 0.00 C ATOM 271 CG GLU A 21 -2.578 -10.606 9.727 1.00 0.00 C ATOM 272 CD GLU A 21 -1.519 -10.929 10.763 1.00 0.00 C ATOM 273 OE1 GLU A 21 -0.830 -9.993 11.221 1.00 0.00 O ATOM 274 OE2 GLU A 21 -1.379 -12.119 11.117 1.00 0.00 O ATOM 0 H GLU A 21 -3.598 -8.693 7.348 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.471 -8.330 9.178 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.672 -10.572 7.590 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.061 -10.821 8.233 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.184 -9.772 10.080 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.246 -11.461 9.617 1.00 0.00 H new ATOM 281 N LEU A 22 -0.628 -8.846 6.021 1.00 0.00 N ATOM 282 CA LEU A 22 0.464 -8.709 5.062 1.00 0.00 C ATOM 283 C LEU A 22 1.277 -7.449 5.338 1.00 0.00 C ATOM 284 O LEU A 22 2.462 -7.381 5.017 1.00 0.00 O ATOM 285 CB LEU A 22 -0.086 -8.673 3.635 1.00 0.00 C ATOM 286 CG LEU A 22 -0.348 -10.030 2.982 1.00 0.00 C ATOM 287 CD1 LEU A 22 -1.091 -9.855 1.666 1.00 0.00 C ATOM 288 CD2 LEU A 22 0.959 -10.778 2.763 1.00 0.00 C ATOM 0 H LEU A 22 -1.510 -9.158 5.614 1.00 0.00 H new ATOM 0 HA LEU A 22 1.120 -9.573 5.170 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.019 -8.109 3.641 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.616 -8.121 3.010 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.973 -10.620 3.653 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.269 -10.832 1.216 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.045 -9.361 1.850 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.492 -9.247 0.988 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.753 -11.742 2.297 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.609 -10.192 2.113 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.453 -10.936 3.722 1.00 0.00 H new ATOM 300 N GLU A 23 0.630 -6.454 5.938 1.00 0.00 N ATOM 301 CA GLU A 23 1.295 -5.196 6.258 1.00 0.00 C ATOM 302 C GLU A 23 1.943 -5.259 7.639 1.00 0.00 C ATOM 303 O GLU A 23 3.157 -5.109 7.775 1.00 0.00 O ATOM 304 CB GLU A 23 0.296 -4.038 6.205 1.00 0.00 C ATOM 305 CG GLU A 23 -0.427 -3.919 4.874 1.00 0.00 C ATOM 306 CD GLU A 23 -0.950 -2.519 4.616 1.00 0.00 C ATOM 307 OE1 GLU A 23 -0.432 -1.569 5.240 1.00 0.00 O ATOM 308 OE2 GLU A 23 -1.876 -2.374 3.792 1.00 0.00 O ATOM 0 H GLU A 23 -0.352 -6.495 6.212 1.00 0.00 H new ATOM 0 HA GLU A 23 2.076 -5.028 5.516 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.440 -4.167 6.998 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.822 -3.105 6.408 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.252 -4.203 4.070 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.259 -4.623 4.853 1.00 0.00 H new ATOM 315 N LYS A 24 1.124 -5.482 8.661 1.00 0.00 N ATOM 316 CA LYS A 24 1.615 -5.566 10.031 1.00 0.00 C ATOM 317 C LYS A 24 2.940 -6.320 10.089 1.00 0.00 C ATOM 318 O LYS A 24 3.747 -6.108 10.994 1.00 0.00 O ATOM 319 CB LYS A 24 0.582 -6.260 10.923 1.00 0.00 C ATOM 320 CG LYS A 24 -0.771 -5.570 10.936 1.00 0.00 C ATOM 321 CD LYS A 24 -1.837 -6.445 11.575 1.00 0.00 C ATOM 322 CE LYS A 24 -1.924 -6.211 13.075 1.00 0.00 C ATOM 323 NZ LYS A 24 -0.996 -7.099 13.830 1.00 0.00 N ATOM 0 H LYS A 24 0.116 -5.608 8.566 1.00 0.00 H new ATOM 0 HA LYS A 24 1.778 -4.552 10.395 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.453 -7.288 10.584 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.967 -6.307 11.942 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.696 -4.630 11.482 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.065 -5.324 9.916 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.804 -6.236 11.116 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.612 -7.494 11.382 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.689 -5.170 13.294 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.946 -6.384 13.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.525 -7.610 14.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.562 -7.783 13.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.252 -6.525 14.275 1.00 0.00 H new ATOM 337 N LYS A 25 3.158 -7.199 9.117 1.00 0.00 N ATOM 338 CA LYS A 25 4.387 -7.982 9.055 1.00 0.00 C ATOM 339 C LYS A 25 5.529 -7.157 8.469 1.00 0.00 C ATOM 340 O LYS A 25 6.572 -6.987 9.101 1.00 0.00 O ATOM 341 CB LYS A 25 4.170 -9.242 8.214 1.00 0.00 C ATOM 342 CG LYS A 25 5.270 -10.277 8.375 1.00 0.00 C ATOM 343 CD LYS A 25 5.384 -10.751 9.815 1.00 0.00 C ATOM 344 CE LYS A 25 6.091 -12.094 9.905 1.00 0.00 C ATOM 345 NZ LYS A 25 5.788 -12.796 11.183 1.00 0.00 N ATOM 0 H LYS A 25 2.500 -7.387 8.361 1.00 0.00 H new ATOM 0 HA LYS A 25 4.656 -8.272 10.071 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.216 -9.692 8.488 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.099 -8.960 7.164 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.067 -11.129 7.726 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.221 -9.851 8.055 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.930 -10.011 10.401 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.389 -10.832 10.252 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.788 -12.721 9.066 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.167 -11.944 9.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.289 -13.707 11.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.100 -12.210 11.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.764 -12.962 11.254 1.00 0.00 H new ATOM 359 N PHE A 26 5.324 -6.646 7.260 1.00 0.00 N ATOM 360 CA PHE A 26 6.336 -5.839 6.590 1.00 0.00 C ATOM 361 C PHE A 26 6.894 -4.775 7.531 1.00 0.00 C ATOM 362 O PHE A 26 8.083 -4.459 7.491 1.00 0.00 O ATOM 363 CB PHE A 26 5.747 -5.175 5.344 1.00 0.00 C ATOM 364 CG PHE A 26 6.572 -4.031 4.826 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.484 -2.777 5.408 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.437 -4.211 3.758 1.00 0.00 C ATOM 367 CE1 PHE A 26 7.242 -1.723 4.933 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.197 -3.161 3.280 1.00 0.00 C ATOM 369 CZ PHE A 26 8.100 -1.916 3.869 1.00 0.00 C ATOM 0 H PHE A 26 4.466 -6.777 6.724 1.00 0.00 H new ATOM 0 HA PHE A 26 7.151 -6.498 6.291 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.644 -5.923 4.558 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.744 -4.814 5.574 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.816 -2.621 6.242 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.518 -5.183 3.294 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.163 -0.750 5.394 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.866 -3.314 2.446 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.695 -1.094 3.498 1.00 0.00 H new ATOM 379 N GLU A 27 6.026 -4.226 8.375 1.00 0.00 N ATOM 380 CA GLU A 27 6.432 -3.197 9.325 1.00 0.00 C ATOM 381 C GLU A 27 7.504 -3.724 10.274 1.00 0.00 C ATOM 382 O GLU A 27 8.547 -3.097 10.463 1.00 0.00 O ATOM 383 CB GLU A 27 5.224 -2.705 10.125 1.00 0.00 C ATOM 384 CG GLU A 27 4.041 -2.305 9.258 1.00 0.00 C ATOM 385 CD GLU A 27 4.449 -1.449 8.075 1.00 0.00 C ATOM 386 OE1 GLU A 27 5.305 -0.558 8.254 1.00 0.00 O ATOM 387 OE2 GLU A 27 3.910 -1.670 6.970 1.00 0.00 O ATOM 0 H GLU A 27 5.038 -4.476 8.420 1.00 0.00 H new ATOM 0 HA GLU A 27 6.850 -2.363 8.761 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.910 -3.490 10.813 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.524 -1.851 10.732 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.540 -3.203 8.896 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.318 -1.759 9.865 1.00 0.00 H new ATOM 394 N THR A 28 7.239 -4.883 10.871 1.00 0.00 N ATOM 395 CA THR A 28 8.179 -5.495 11.802 1.00 0.00 C ATOM 396 C THR A 28 9.394 -6.051 11.070 1.00 0.00 C ATOM 397 O THR A 28 10.481 -6.148 11.638 1.00 0.00 O ATOM 398 CB THR A 28 7.514 -6.628 12.606 1.00 0.00 C ATOM 399 OG1 THR A 28 6.927 -7.582 11.715 1.00 0.00 O ATOM 400 CG2 THR A 28 6.449 -6.076 13.541 1.00 0.00 C ATOM 0 H THR A 28 6.381 -5.416 10.726 1.00 0.00 H new ATOM 0 HA THR A 28 8.500 -4.712 12.489 1.00 0.00 H new ATOM 0 HB THR A 28 8.282 -7.117 13.205 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.019 -7.267 10.792 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.994 -6.895 14.098 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.906 -5.373 14.238 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.683 -5.564 12.958 1.00 0.00 H new ATOM 408 N GLN A 29 9.203 -6.416 9.806 1.00 0.00 N ATOM 409 CA GLN A 29 10.285 -6.963 8.997 1.00 0.00 C ATOM 410 C GLN A 29 10.020 -6.742 7.511 1.00 0.00 C ATOM 411 O GLN A 29 9.127 -7.360 6.931 1.00 0.00 O ATOM 412 CB GLN A 29 10.457 -8.456 9.280 1.00 0.00 C ATOM 413 CG GLN A 29 11.886 -8.946 9.111 1.00 0.00 C ATOM 414 CD GLN A 29 11.975 -10.455 8.989 1.00 0.00 C ATOM 415 OE1 GLN A 29 11.228 -11.187 9.639 1.00 0.00 O ATOM 416 NE2 GLN A 29 12.892 -10.928 8.153 1.00 0.00 N ATOM 0 H GLN A 29 8.309 -6.343 9.321 1.00 0.00 H new ATOM 0 HA GLN A 29 11.204 -6.441 9.265 1.00 0.00 H new ATOM 0 HB2 GLN A 29 10.128 -8.665 10.298 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.806 -9.021 8.613 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.321 -8.487 8.223 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.482 -8.618 9.963 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.490 -10.284 7.634 1.00 0.00 H new ATOM 0 HE22 GLN A 29 12.999 -11.935 8.029 1.00 0.00 H new ATOM 425 N LYS A 30 10.800 -5.857 6.901 1.00 0.00 N ATOM 426 CA LYS A 30 10.651 -5.554 5.482 1.00 0.00 C ATOM 427 C LYS A 30 10.761 -6.821 4.641 1.00 0.00 C ATOM 428 O LYS A 30 10.112 -6.946 3.602 1.00 0.00 O ATOM 429 CB LYS A 30 11.711 -4.542 5.041 1.00 0.00 C ATOM 430 CG LYS A 30 11.763 -3.298 5.911 1.00 0.00 C ATOM 431 CD LYS A 30 10.499 -2.466 5.770 1.00 0.00 C ATOM 432 CE LYS A 30 10.533 -1.243 6.674 1.00 0.00 C ATOM 433 NZ LYS A 30 10.359 -1.609 8.107 1.00 0.00 N ATOM 0 H LYS A 30 11.543 -5.336 7.367 1.00 0.00 H new ATOM 0 HA LYS A 30 9.661 -5.123 5.330 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.689 -5.024 5.052 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.513 -4.247 4.011 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.895 -3.587 6.954 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.629 -2.696 5.635 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.384 -2.150 4.733 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.631 -3.077 6.015 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.482 -0.722 6.545 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.746 -0.550 6.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.286 -0.744 8.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.492 -2.172 8.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.177 -2.166 8.425 1.00 0.00 H new ATOM 447 N TYR A 31 11.585 -7.758 5.097 1.00 0.00 N ATOM 448 CA TYR A 31 11.780 -9.016 4.385 1.00 0.00 C ATOM 449 C TYR A 31 11.442 -10.206 5.279 1.00 0.00 C ATOM 450 O TYR A 31 11.300 -10.064 6.494 1.00 0.00 O ATOM 451 CB TYR A 31 13.224 -9.128 3.892 1.00 0.00 C ATOM 452 CG TYR A 31 13.559 -8.165 2.776 1.00 0.00 C ATOM 453 CD1 TYR A 31 14.012 -6.881 3.051 1.00 0.00 C ATOM 454 CD2 TYR A 31 13.423 -8.540 1.444 1.00 0.00 C ATOM 455 CE1 TYR A 31 14.318 -5.998 2.034 1.00 0.00 C ATOM 456 CE2 TYR A 31 13.728 -7.664 0.421 1.00 0.00 C ATOM 457 CZ TYR A 31 14.175 -6.394 0.721 1.00 0.00 C ATOM 458 OH TYR A 31 14.480 -5.517 -0.295 1.00 0.00 O ATOM 0 H TYR A 31 12.128 -7.671 5.956 1.00 0.00 H new ATOM 0 HA TYR A 31 11.108 -9.027 3.527 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.900 -8.950 4.729 1.00 0.00 H new ATOM 0 HB3 TYR A 31 13.404 -10.147 3.548 1.00 0.00 H new ATOM 0 HD1 TYR A 31 14.127 -6.568 4.078 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.073 -9.533 1.205 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.667 -5.003 2.266 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.617 -7.972 -0.608 1.00 0.00 H new ATOM 0 HH TYR A 31 14.326 -5.952 -1.160 1.00 0.00 H new ATOM 468 N LEU A 32 11.316 -11.378 4.668 1.00 0.00 N ATOM 469 CA LEU A 32 10.995 -12.595 5.406 1.00 0.00 C ATOM 470 C LEU A 32 11.679 -13.807 4.781 1.00 0.00 C ATOM 471 O LEU A 32 11.490 -14.098 3.600 1.00 0.00 O ATOM 472 CB LEU A 32 9.481 -12.810 5.440 1.00 0.00 C ATOM 473 CG LEU A 32 8.659 -11.695 6.087 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.211 -11.764 5.627 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.744 -11.780 7.604 1.00 0.00 C ATOM 0 H LEU A 32 11.431 -11.512 3.663 1.00 0.00 H new ATOM 0 HA LEU A 32 11.362 -12.480 6.426 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.130 -12.946 4.417 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.278 -13.739 5.972 1.00 0.00 H new ATOM 0 HG LEU A 32 9.073 -10.736 5.774 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.641 -10.963 6.098 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.168 -11.652 4.544 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.785 -12.727 5.910 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.153 -10.979 8.047 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.357 -12.743 7.937 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.783 -11.679 7.916 1.00 0.00 H new ATOM 487 N SER A 33 12.471 -14.512 5.582 1.00 0.00 N ATOM 488 CA SER A 33 13.184 -15.692 5.107 1.00 0.00 C ATOM 489 C SER A 33 12.207 -16.753 4.609 1.00 0.00 C ATOM 490 O SER A 33 11.047 -16.807 5.019 1.00 0.00 O ATOM 491 CB SER A 33 14.057 -16.270 6.223 1.00 0.00 C ATOM 492 OG SER A 33 14.688 -15.239 6.963 1.00 0.00 O ATOM 0 H SER A 33 12.635 -14.287 6.563 1.00 0.00 H new ATOM 0 HA SER A 33 13.821 -15.391 4.276 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.445 -16.878 6.889 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.812 -16.929 5.794 1.00 0.00 H new ATOM 0 HG SER A 33 15.238 -15.634 7.671 1.00 0.00 H new ATOM 498 N PRO A 34 12.686 -17.618 3.703 1.00 0.00 N ATOM 499 CA PRO A 34 11.873 -18.694 3.129 1.00 0.00 C ATOM 500 C PRO A 34 11.117 -19.481 4.195 1.00 0.00 C ATOM 501 O PRO A 34 9.934 -19.791 4.050 1.00 0.00 O ATOM 502 CB PRO A 34 12.904 -19.587 2.436 1.00 0.00 C ATOM 503 CG PRO A 34 14.039 -18.677 2.116 1.00 0.00 C ATOM 504 CD PRO A 34 14.058 -17.613 3.170 1.00 0.00 C ATOM 0 HA PRO A 34 11.103 -18.310 2.460 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.222 -20.403 3.086 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.493 -20.040 1.534 1.00 0.00 H new ATOM 0 HG2 PRO A 34 14.981 -19.225 2.104 1.00 0.00 H new ATOM 0 HG3 PRO A 34 13.914 -18.237 1.126 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.789 -17.834 3.947 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.321 -16.641 2.752 1.00 0.00 H new ATOM 512 N PRO A 35 11.814 -19.813 5.292 1.00 0.00 N ATOM 513 CA PRO A 35 11.228 -20.568 6.404 1.00 0.00 C ATOM 514 C PRO A 35 9.881 -20.003 6.841 1.00 0.00 C ATOM 515 O PRO A 35 8.930 -20.750 7.071 1.00 0.00 O ATOM 516 CB PRO A 35 12.262 -20.412 7.522 1.00 0.00 C ATOM 517 CG PRO A 35 13.552 -20.178 6.815 1.00 0.00 C ATOM 518 CD PRO A 35 13.228 -19.477 5.531 1.00 0.00 C ATOM 0 HA PRO A 35 11.027 -21.604 6.133 1.00 0.00 H new ATOM 0 HB2 PRO A 35 12.013 -19.578 8.178 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.309 -21.305 8.146 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.222 -19.573 7.426 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.062 -21.122 6.621 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.374 -18.400 5.616 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.864 -19.822 4.716 1.00 0.00 H new ATOM 526 N GLU A 36 9.807 -18.680 6.954 1.00 0.00 N ATOM 527 CA GLU A 36 8.576 -18.017 7.365 1.00 0.00 C ATOM 528 C GLU A 36 7.632 -17.839 6.179 1.00 0.00 C ATOM 529 O GLU A 36 6.549 -18.423 6.140 1.00 0.00 O ATOM 530 CB GLU A 36 8.888 -16.656 7.991 1.00 0.00 C ATOM 531 CG GLU A 36 10.060 -16.685 8.957 1.00 0.00 C ATOM 532 CD GLU A 36 9.636 -16.988 10.381 1.00 0.00 C ATOM 533 OE1 GLU A 36 9.248 -18.145 10.650 1.00 0.00 O ATOM 534 OE2 GLU A 36 9.690 -16.070 11.226 1.00 0.00 O ATOM 0 H GLU A 36 10.585 -18.047 6.767 1.00 0.00 H new ATOM 0 HA GLU A 36 8.085 -18.646 8.107 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.100 -15.940 7.197 1.00 0.00 H new ATOM 0 HB3 GLU A 36 8.004 -16.296 8.517 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.778 -17.436 8.628 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.571 -15.723 8.931 1.00 0.00 H new ATOM 541 N ARG A 37 8.051 -17.027 5.214 1.00 0.00 N ATOM 542 CA ARG A 37 7.243 -16.769 4.028 1.00 0.00 C ATOM 543 C ARG A 37 6.468 -18.018 3.617 1.00 0.00 C ATOM 544 O ARG A 37 5.306 -17.936 3.216 1.00 0.00 O ATOM 545 CB ARG A 37 8.131 -16.304 2.872 1.00 0.00 C ATOM 546 CG ARG A 37 7.383 -15.514 1.810 1.00 0.00 C ATOM 547 CD ARG A 37 8.215 -15.351 0.548 1.00 0.00 C ATOM 548 NE ARG A 37 8.486 -16.632 -0.098 1.00 0.00 N ATOM 549 CZ ARG A 37 9.461 -16.818 -0.982 1.00 0.00 C ATOM 550 NH1 ARG A 37 10.253 -15.811 -1.322 1.00 0.00 N ATOM 551 NH2 ARG A 37 9.645 -18.014 -1.526 1.00 0.00 N ATOM 0 H ARG A 37 8.945 -16.537 5.230 1.00 0.00 H new ATOM 0 HA ARG A 37 6.529 -15.981 4.269 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.938 -15.689 3.270 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.593 -17.175 2.407 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.449 -16.021 1.568 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.120 -14.532 2.203 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.691 -14.697 -0.149 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.158 -14.863 0.796 1.00 0.00 H new ATOM 0 HE ARG A 37 7.895 -17.428 0.142 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.115 -14.890 -0.905 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.000 -15.957 -2.001 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.038 -18.791 -1.266 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.393 -18.156 -2.204 1.00 0.00 H new ATOM 565 N LYS A 38 7.118 -19.172 3.719 1.00 0.00 N ATOM 566 CA LYS A 38 6.491 -20.438 3.359 1.00 0.00 C ATOM 567 C LYS A 38 5.260 -20.699 4.221 1.00 0.00 C ATOM 568 O LYS A 38 4.188 -21.023 3.707 1.00 0.00 O ATOM 569 CB LYS A 38 7.489 -21.588 3.515 1.00 0.00 C ATOM 570 CG LYS A 38 8.468 -21.703 2.359 1.00 0.00 C ATOM 571 CD LYS A 38 9.754 -22.391 2.785 1.00 0.00 C ATOM 572 CE LYS A 38 9.621 -23.906 2.730 1.00 0.00 C ATOM 573 NZ LYS A 38 10.860 -24.589 3.194 1.00 0.00 N ATOM 0 H LYS A 38 8.080 -19.257 4.048 1.00 0.00 H new ATOM 0 HA LYS A 38 6.177 -20.376 2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.047 -21.451 4.441 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.940 -22.525 3.610 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.007 -22.262 1.545 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.696 -20.709 1.974 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.570 -22.073 2.136 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.014 -22.084 3.798 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.780 -24.219 3.349 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.397 -24.214 1.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.729 -25.619 3.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.658 -24.310 2.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.060 -24.315 4.177 1.00 0.00 H new ATOM 587 N ARG A 39 5.420 -20.557 5.532 1.00 0.00 N ATOM 588 CA ARG A 39 4.321 -20.777 6.465 1.00 0.00 C ATOM 589 C ARG A 39 3.274 -19.674 6.341 1.00 0.00 C ATOM 590 O ARG A 39 2.071 -19.941 6.350 1.00 0.00 O ATOM 591 CB ARG A 39 4.846 -20.838 7.900 1.00 0.00 C ATOM 592 CG ARG A 39 6.012 -21.797 8.082 1.00 0.00 C ATOM 593 CD ARG A 39 6.937 -21.344 9.200 1.00 0.00 C ATOM 594 NE ARG A 39 6.523 -21.867 10.499 1.00 0.00 N ATOM 595 CZ ARG A 39 7.243 -21.735 11.608 1.00 0.00 C ATOM 596 NH1 ARG A 39 8.406 -21.099 11.575 1.00 0.00 N ATOM 597 NH2 ARG A 39 6.799 -22.239 12.752 1.00 0.00 N ATOM 0 H ARG A 39 6.300 -20.290 5.973 1.00 0.00 H new ATOM 0 HA ARG A 39 3.852 -21.729 6.217 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.157 -19.839 8.207 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.034 -21.137 8.563 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.633 -22.794 8.304 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.574 -21.869 7.151 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.954 -21.672 8.984 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.955 -20.255 9.237 1.00 0.00 H new ATOM 0 HE ARG A 39 5.632 -22.361 10.558 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.750 -20.710 10.697 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.957 -20.999 12.428 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.904 -22.728 12.781 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.352 -22.137 13.603 1.00 0.00 H new ATOM 611 N LEU A 40 3.738 -18.435 6.228 1.00 0.00 N ATOM 612 CA LEU A 40 2.842 -17.290 6.103 1.00 0.00 C ATOM 613 C LEU A 40 1.843 -17.502 4.970 1.00 0.00 C ATOM 614 O LEU A 40 0.636 -17.345 5.156 1.00 0.00 O ATOM 615 CB LEU A 40 3.646 -16.012 5.858 1.00 0.00 C ATOM 616 CG LEU A 40 2.890 -14.697 6.049 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.466 -14.531 7.500 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.747 -13.521 5.603 1.00 0.00 C ATOM 0 H LEU A 40 4.730 -18.197 6.220 1.00 0.00 H new ATOM 0 HA LEU A 40 2.288 -17.189 7.037 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.506 -16.014 6.527 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.034 -16.040 4.840 1.00 0.00 H new ATOM 0 HG LEU A 40 1.992 -14.722 5.431 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.929 -13.589 7.617 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.815 -15.357 7.786 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.349 -14.527 8.139 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.194 -12.593 5.746 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.662 -13.493 6.195 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.000 -13.634 4.549 1.00 0.00 H new ATOM 630 N ALA A 41 2.353 -17.861 3.797 1.00 0.00 N ATOM 631 CA ALA A 41 1.506 -18.098 2.635 1.00 0.00 C ATOM 632 C ALA A 41 0.409 -19.108 2.954 1.00 0.00 C ATOM 633 O ALA A 41 -0.636 -19.131 2.303 1.00 0.00 O ATOM 634 CB ALA A 41 2.344 -18.579 1.460 1.00 0.00 C ATOM 0 H ALA A 41 3.350 -17.994 3.626 1.00 0.00 H new ATOM 0 HA ALA A 41 1.029 -17.156 2.365 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.698 -18.752 0.599 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.088 -17.822 1.210 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.848 -19.508 1.728 1.00 0.00 H new ATOM 640 N LYS A 42 0.653 -19.944 3.958 1.00 0.00 N ATOM 641 CA LYS A 42 -0.314 -20.957 4.363 1.00 0.00 C ATOM 642 C LYS A 42 -1.293 -20.395 5.389 1.00 0.00 C ATOM 643 O LYS A 42 -2.452 -20.804 5.443 1.00 0.00 O ATOM 644 CB LYS A 42 0.407 -22.175 4.944 1.00 0.00 C ATOM 645 CG LYS A 42 -0.525 -23.173 5.609 1.00 0.00 C ATOM 646 CD LYS A 42 -1.293 -23.989 4.583 1.00 0.00 C ATOM 647 CE LYS A 42 -2.337 -24.876 5.244 1.00 0.00 C ATOM 648 NZ LYS A 42 -3.263 -25.481 4.246 1.00 0.00 N ATOM 0 H LYS A 42 1.513 -19.940 4.506 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.876 -21.262 3.480 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.954 -22.677 4.146 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.144 -21.837 5.673 1.00 0.00 H new ATOM 0 HG2 LYS A 42 0.052 -23.841 6.248 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.227 -22.643 6.253 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.780 -23.319 3.874 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.598 -24.606 4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.839 -25.668 5.804 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.910 -24.289 5.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.959 -26.078 4.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.757 -24.726 3.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -2.720 -26.062 3.576 1.00 0.00 H new ATOM 662 N MET A 43 -0.818 -19.455 6.200 1.00 0.00 N ATOM 663 CA MET A 43 -1.653 -18.835 7.223 1.00 0.00 C ATOM 664 C MET A 43 -2.654 -17.870 6.596 1.00 0.00 C ATOM 665 O MET A 43 -3.842 -17.894 6.920 1.00 0.00 O ATOM 666 CB MET A 43 -0.784 -18.096 8.242 1.00 0.00 C ATOM 667 CG MET A 43 -1.570 -17.156 9.142 1.00 0.00 C ATOM 668 SD MET A 43 -0.811 -16.953 10.765 1.00 0.00 S ATOM 669 CE MET A 43 0.695 -16.087 10.330 1.00 0.00 C ATOM 0 H MET A 43 0.140 -19.106 6.169 1.00 0.00 H new ATOM 0 HA MET A 43 -2.206 -19.624 7.733 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.262 -18.827 8.860 1.00 0.00 H new ATOM 0 HB3 MET A 43 -0.022 -17.525 7.711 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.653 -16.182 8.660 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.583 -17.539 9.264 1.00 0.00 H new ATOM 0 HE1 MET A 43 1.274 -15.889 11.232 1.00 0.00 H new ATOM 0 HE2 MET A 43 1.283 -16.701 9.648 1.00 0.00 H new ATOM 0 HE3 MET A 43 0.445 -15.143 9.845 1.00 0.00 H new ATOM 679 N LEU A 44 -2.167 -17.021 5.698 1.00 0.00 N ATOM 680 CA LEU A 44 -3.019 -16.047 5.025 1.00 0.00 C ATOM 681 C LEU A 44 -3.606 -16.629 3.743 1.00 0.00 C ATOM 682 O LEU A 44 -4.257 -15.925 2.972 1.00 0.00 O ATOM 683 CB LEU A 44 -2.225 -14.779 4.706 1.00 0.00 C ATOM 684 CG LEU A 44 -1.457 -14.157 5.872 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.447 -13.140 5.364 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.418 -13.509 6.859 1.00 0.00 C ATOM 0 H LEU A 44 -1.186 -16.987 5.419 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.840 -15.795 5.696 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.515 -15.009 3.911 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.914 -14.032 4.312 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.916 -14.949 6.389 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.090 -12.708 6.208 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.261 -13.632 4.697 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.967 -12.350 4.822 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.854 -13.071 7.682 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.987 -12.728 6.354 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.103 -14.263 7.248 1.00 0.00 H new ATOM 698 N GLN A 45 -3.372 -17.919 3.525 1.00 0.00 N ATOM 699 CA GLN A 45 -3.879 -18.596 2.337 1.00 0.00 C ATOM 700 C GLN A 45 -3.371 -17.922 1.067 1.00 0.00 C ATOM 701 O GLN A 45 -4.104 -17.786 0.087 1.00 0.00 O ATOM 702 CB GLN A 45 -5.409 -18.609 2.345 1.00 0.00 C ATOM 703 CG GLN A 45 -6.004 -19.782 3.106 1.00 0.00 C ATOM 704 CD GLN A 45 -7.478 -19.980 2.813 1.00 0.00 C ATOM 705 OE1 GLN A 45 -8.043 -19.324 1.938 1.00 0.00 O ATOM 706 NE2 GLN A 45 -8.110 -20.890 3.545 1.00 0.00 N ATOM 0 H GLN A 45 -2.835 -18.516 4.154 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.514 -19.623 2.352 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.769 -17.680 2.787 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.769 -18.634 1.316 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.461 -20.691 2.848 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.868 -19.623 4.176 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.603 -21.411 4.260 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.103 -21.068 3.392 1.00 0.00 H new ATOM 715 N LEU A 46 -2.111 -17.502 1.091 1.00 0.00 N ATOM 716 CA LEU A 46 -1.503 -16.840 -0.059 1.00 0.00 C ATOM 717 C LEU A 46 -0.430 -17.722 -0.690 1.00 0.00 C ATOM 718 O LEU A 46 -0.214 -18.856 -0.263 1.00 0.00 O ATOM 719 CB LEU A 46 -0.897 -15.500 0.360 1.00 0.00 C ATOM 720 CG LEU A 46 -1.821 -14.559 1.135 1.00 0.00 C ATOM 721 CD1 LEU A 46 -1.025 -13.420 1.754 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.914 -14.017 0.227 1.00 0.00 C ATOM 0 H LEU A 46 -1.490 -17.608 1.893 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.283 -16.663 -0.799 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.017 -15.697 0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.553 -14.983 -0.536 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.292 -15.124 1.939 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.699 -12.761 2.301 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.280 -13.826 2.438 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.525 -12.856 0.967 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.562 -13.350 0.796 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.462 -13.468 -0.599 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.503 -14.845 -0.168 1.00 0.00 H new ATOM 734 N SER A 47 0.243 -17.191 -1.706 1.00 0.00 N ATOM 735 CA SER A 47 1.294 -17.929 -2.396 1.00 0.00 C ATOM 736 C SER A 47 2.662 -17.314 -2.120 1.00 0.00 C ATOM 737 O SER A 47 2.784 -16.103 -1.938 1.00 0.00 O ATOM 738 CB SER A 47 1.026 -17.951 -3.902 1.00 0.00 C ATOM 739 OG SER A 47 0.192 -19.040 -4.257 1.00 0.00 O ATOM 0 H SER A 47 0.079 -16.252 -2.069 1.00 0.00 H new ATOM 0 HA SER A 47 1.293 -18.952 -2.019 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.556 -17.015 -4.204 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.971 -18.022 -4.441 1.00 0.00 H new ATOM 0 HG SER A 47 0.035 -19.030 -5.224 1.00 0.00 H new ATOM 745 N GLU A 48 3.689 -18.158 -2.089 1.00 0.00 N ATOM 746 CA GLU A 48 5.048 -17.697 -1.834 1.00 0.00 C ATOM 747 C GLU A 48 5.376 -16.472 -2.682 1.00 0.00 C ATOM 748 O GLU A 48 6.025 -15.536 -2.214 1.00 0.00 O ATOM 749 CB GLU A 48 6.052 -18.815 -2.124 1.00 0.00 C ATOM 750 CG GLU A 48 6.258 -19.766 -0.958 1.00 0.00 C ATOM 751 CD GLU A 48 7.332 -20.801 -1.231 1.00 0.00 C ATOM 752 OE1 GLU A 48 7.246 -21.485 -2.273 1.00 0.00 O ATOM 753 OE2 GLU A 48 8.259 -20.927 -0.404 1.00 0.00 O ATOM 0 H GLU A 48 3.605 -19.164 -2.237 1.00 0.00 H new ATOM 0 HA GLU A 48 5.118 -17.418 -0.783 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.710 -19.383 -2.989 1.00 0.00 H new ATOM 0 HB3 GLU A 48 7.010 -18.370 -2.393 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.528 -19.193 -0.071 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.319 -20.273 -0.737 1.00 0.00 H new ATOM 760 N ARG A 49 4.922 -16.486 -3.931 1.00 0.00 N ATOM 761 CA ARG A 49 5.168 -15.377 -4.845 1.00 0.00 C ATOM 762 C ARG A 49 4.388 -14.137 -4.418 1.00 0.00 C ATOM 763 O ARG A 49 4.861 -13.011 -4.574 1.00 0.00 O ATOM 764 CB ARG A 49 4.781 -15.769 -6.272 1.00 0.00 C ATOM 765 CG ARG A 49 3.337 -15.446 -6.622 1.00 0.00 C ATOM 766 CD ARG A 49 2.851 -16.275 -7.801 1.00 0.00 C ATOM 767 NE ARG A 49 2.609 -17.666 -7.430 1.00 0.00 N ATOM 768 CZ ARG A 49 2.328 -18.623 -8.308 1.00 0.00 C ATOM 769 NH1 ARG A 49 2.255 -18.340 -9.601 1.00 0.00 N ATOM 770 NH2 ARG A 49 2.120 -19.866 -7.892 1.00 0.00 N ATOM 0 H ARG A 49 4.382 -17.252 -4.333 1.00 0.00 H new ATOM 0 HA ARG A 49 6.232 -15.144 -4.815 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.439 -15.255 -6.972 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.948 -16.838 -6.404 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.701 -15.634 -5.757 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.247 -14.386 -6.859 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.933 -15.840 -8.196 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.591 -16.237 -8.600 1.00 0.00 H new ATOM 0 HE ARG A 49 2.658 -17.917 -6.443 1.00 0.00 H new ATOM 0 HH11 ARG A 49 2.415 -17.386 -9.924 1.00 0.00 H new ATOM 0 HH12 ARG A 49 2.039 -19.076 -10.273 1.00 0.00 H new ATOM 0 HH21 ARG A 49 2.176 -20.087 -6.898 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.904 -20.600 -8.566 1.00 0.00 H new ATOM 784 N GLN A 50 3.193 -14.352 -3.879 1.00 0.00 N ATOM 785 CA GLN A 50 2.348 -13.252 -3.431 1.00 0.00 C ATOM 786 C GLN A 50 2.920 -12.603 -2.175 1.00 0.00 C ATOM 787 O GLN A 50 2.724 -11.411 -1.934 1.00 0.00 O ATOM 788 CB GLN A 50 0.927 -13.750 -3.160 1.00 0.00 C ATOM 789 CG GLN A 50 0.058 -13.817 -4.405 1.00 0.00 C ATOM 790 CD GLN A 50 -1.273 -14.497 -4.152 1.00 0.00 C ATOM 791 OE1 GLN A 50 -1.325 -15.609 -3.626 1.00 0.00 O ATOM 792 NE2 GLN A 50 -2.359 -13.831 -4.526 1.00 0.00 N ATOM 0 H GLN A 50 2.788 -15.278 -3.742 1.00 0.00 H new ATOM 0 HA GLN A 50 2.318 -12.504 -4.223 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.978 -14.741 -2.709 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.453 -13.092 -2.431 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.119 -12.807 -4.775 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.593 -14.354 -5.188 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.270 -12.912 -4.958 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.283 -14.239 -4.381 1.00 0.00 H new ATOM 801 N VAL A 51 3.629 -13.394 -1.376 1.00 0.00 N ATOM 802 CA VAL A 51 4.230 -12.897 -0.144 1.00 0.00 C ATOM 803 C VAL A 51 5.639 -12.371 -0.394 1.00 0.00 C ATOM 804 O VAL A 51 6.140 -11.527 0.348 1.00 0.00 O ATOM 805 CB VAL A 51 4.288 -13.994 0.935 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.791 -13.422 2.252 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.921 -14.639 1.112 1.00 0.00 C ATOM 0 H VAL A 51 3.801 -14.382 -1.560 1.00 0.00 H new ATOM 0 HA VAL A 51 3.598 -12.083 0.210 1.00 0.00 H new ATOM 0 HB VAL A 51 4.988 -14.763 0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.825 -14.212 3.002 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.791 -13.011 2.112 1.00 0.00 H new ATOM 0 HG13 VAL A 51 4.118 -12.633 2.587 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.980 -15.412 1.878 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.198 -13.882 1.415 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.605 -15.086 0.169 1.00 0.00 H new ATOM 817 N LYS A 52 6.275 -12.876 -1.446 1.00 0.00 N ATOM 818 CA LYS A 52 7.627 -12.457 -1.798 1.00 0.00 C ATOM 819 C LYS A 52 7.598 -11.220 -2.689 1.00 0.00 C ATOM 820 O LYS A 52 8.555 -10.445 -2.725 1.00 0.00 O ATOM 821 CB LYS A 52 8.367 -13.593 -2.507 1.00 0.00 C ATOM 822 CG LYS A 52 8.166 -13.603 -4.012 1.00 0.00 C ATOM 823 CD LYS A 52 9.195 -12.737 -4.718 1.00 0.00 C ATOM 824 CE LYS A 52 9.460 -13.227 -6.134 1.00 0.00 C ATOM 825 NZ LYS A 52 10.390 -14.389 -6.153 1.00 0.00 N ATOM 0 H LYS A 52 5.875 -13.577 -2.070 1.00 0.00 H new ATOM 0 HA LYS A 52 8.155 -12.208 -0.877 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.432 -13.512 -2.292 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.031 -14.546 -2.098 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.235 -14.626 -4.382 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.164 -13.245 -4.248 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.844 -11.705 -4.749 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.126 -12.740 -4.151 1.00 0.00 H new ATOM 0 HE2 LYS A 52 8.517 -13.508 -6.603 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.881 -12.415 -6.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.545 -14.693 -7.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.298 -14.114 -5.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 9.977 -15.173 -5.609 1.00 0.00 H new ATOM 839 N THR A 53 6.494 -11.039 -3.408 1.00 0.00 N ATOM 840 CA THR A 53 6.341 -9.896 -4.299 1.00 0.00 C ATOM 841 C THR A 53 5.771 -8.692 -3.557 1.00 0.00 C ATOM 842 O THR A 53 6.351 -7.607 -3.579 1.00 0.00 O ATOM 843 CB THR A 53 5.425 -10.231 -5.491 1.00 0.00 C ATOM 844 OG1 THR A 53 6.068 -11.178 -6.352 1.00 0.00 O ATOM 845 CG2 THR A 53 5.078 -8.976 -6.277 1.00 0.00 C ATOM 0 H THR A 53 5.693 -11.670 -3.390 1.00 0.00 H new ATOM 0 HA THR A 53 7.336 -9.652 -4.672 1.00 0.00 H new ATOM 0 HB THR A 53 4.503 -10.662 -5.102 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.890 -12.086 -6.030 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.430 -9.238 -7.114 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.562 -8.270 -5.626 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.992 -8.519 -6.655 1.00 0.00 H new ATOM 853 N TRP A 54 4.634 -8.892 -2.902 1.00 0.00 N ATOM 854 CA TRP A 54 3.986 -7.822 -2.152 1.00 0.00 C ATOM 855 C TRP A 54 5.005 -7.036 -1.334 1.00 0.00 C ATOM 856 O TRP A 54 5.165 -5.829 -1.519 1.00 0.00 O ATOM 857 CB TRP A 54 2.909 -8.397 -1.230 1.00 0.00 C ATOM 858 CG TRP A 54 2.040 -7.348 -0.605 1.00 0.00 C ATOM 859 CD1 TRP A 54 0.831 -6.906 -1.062 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.315 -6.608 0.590 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.338 -5.936 -0.223 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.229 -5.736 0.798 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.371 -6.600 1.505 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.172 -4.865 1.883 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.313 -5.734 2.580 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.220 -4.877 2.763 1.00 0.00 C ATOM 0 H TRP A 54 4.141 -9.785 -2.875 1.00 0.00 H new ATOM 0 HA TRP A 54 3.519 -7.143 -2.866 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.284 -9.085 -1.799 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.388 -8.978 -0.442 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.336 -7.266 -1.952 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.548 -5.444 -0.341 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.217 -7.259 1.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.330 -4.203 2.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.125 -5.717 3.292 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.204 -4.213 3.615 1.00 0.00 H new ATOM 877 N PHE A 55 5.692 -7.727 -0.431 1.00 0.00 N ATOM 878 CA PHE A 55 6.696 -7.092 0.416 1.00 0.00 C ATOM 879 C PHE A 55 7.672 -6.271 -0.421 1.00 0.00 C ATOM 880 O PHE A 55 7.946 -5.111 -0.113 1.00 0.00 O ATOM 881 CB PHE A 55 7.458 -8.148 1.219 1.00 0.00 C ATOM 882 CG PHE A 55 6.711 -8.636 2.428 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.560 -9.394 2.288 1.00 0.00 C ATOM 884 CD2 PHE A 55 7.160 -8.335 3.704 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.871 -9.845 3.398 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.475 -8.784 4.817 1.00 0.00 C ATOM 887 CZ PHE A 55 5.329 -9.538 4.665 1.00 0.00 C ATOM 0 H PHE A 55 5.572 -8.727 -0.266 1.00 0.00 H new ATOM 0 HA PHE A 55 6.183 -6.422 1.106 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.679 -8.996 0.571 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.414 -7.732 1.536 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.197 -9.635 1.300 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.055 -7.743 3.830 1.00 0.00 H new ATOM 0 HE1 PHE A 55 3.976 -10.437 3.275 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.837 -8.545 5.806 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.792 -9.887 5.534 1.00 0.00 H new