USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 439 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 17 LYS NZ :NH3+ -137:sc= -0.393 (180deg=-2.19!) USER MOD Single : A 20 LYS NZ :NH3+ -131:sc= -2.13! (180deg=-4.51!) USER MOD Single : A 21 SER OG : rot 180:sc= -1.07 USER MOD Single : A 24 SER OG : rot -125:sc= 0.724! USER MOD Single : A 27 ASN :FLIP amide:sc= -3.12 F(o=-3.9!,f=-3.1) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 109:sc= 0.126 USER MOD Single : A 34 GLN :FLIP amide:sc= -0.0404 F(o=-1.6!,f=-0.04) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -10.6! C(o=-11!,f=-13!) USER MOD Single : A 40 GLN :FLIP amide:sc= -0.965 F(o=-1.7,f=-0.97) USER MOD Single : A 44 SER OG : rot 78:sc= 1.01 USER MOD Single : A 64 ASN : amide:sc= 0.715 K(o=0.71,f=0) USER MOD Single : A 67 MET CE :methyl 160:sc= 0 (180deg=-0.63) USER MOD Single : A 70 HIS : no HD1:sc= 1.07 K(o=1.1,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 202 N VAL A 14 -4.912 2.706 -4.732 1.00 0.00 N ATOM 203 CA VAL A 14 -4.406 2.226 -3.463 1.00 0.00 C ATOM 204 C VAL A 14 -3.384 1.134 -3.728 1.00 0.00 C ATOM 205 O VAL A 14 -3.708 0.064 -4.245 1.00 0.00 O ATOM 206 CB VAL A 14 -5.519 1.712 -2.514 1.00 0.00 C ATOM 207 CG1 VAL A 14 -6.395 2.863 -2.049 1.00 0.00 C ATOM 208 CG2 VAL A 14 -6.372 0.629 -3.164 1.00 0.00 C ATOM 0 HA VAL A 14 -3.944 3.069 -2.949 1.00 0.00 H new ATOM 0 HB VAL A 14 -5.026 1.266 -1.650 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -7.171 2.484 -1.384 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.785 3.592 -1.516 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -6.859 3.339 -2.913 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.138 0.299 -2.462 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.848 1.029 -4.059 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -5.741 -0.217 -3.436 1.00 0.00 H new ATOM 218 N VAL A 15 -2.138 1.428 -3.425 1.00 0.00 N ATOM 219 CA VAL A 15 -1.055 0.527 -3.764 1.00 0.00 C ATOM 220 C VAL A 15 -0.969 -0.633 -2.789 1.00 0.00 C ATOM 221 O VAL A 15 -0.981 -0.454 -1.569 1.00 0.00 O ATOM 222 CB VAL A 15 0.302 1.264 -3.831 1.00 0.00 C ATOM 223 CG1 VAL A 15 0.650 1.874 -2.486 1.00 0.00 C ATOM 224 CG2 VAL A 15 1.408 0.330 -4.304 1.00 0.00 C ATOM 0 H VAL A 15 -1.849 2.281 -2.946 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.278 0.130 -4.754 1.00 0.00 H new ATOM 0 HB VAL A 15 0.211 2.071 -4.558 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.609 2.388 -2.557 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.123 2.587 -2.199 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.715 1.087 -1.735 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.352 0.874 -4.342 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.499 -0.507 -3.611 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.166 -0.047 -5.298 1.00 0.00 H new ATOM 234 N LEU A 16 -0.915 -1.822 -3.345 1.00 0.00 N ATOM 235 CA LEU A 16 -0.674 -3.012 -2.575 1.00 0.00 C ATOM 236 C LEU A 16 0.727 -3.500 -2.886 1.00 0.00 C ATOM 237 O LEU A 16 1.030 -3.859 -4.021 1.00 0.00 O ATOM 238 CB LEU A 16 -1.692 -4.103 -2.914 1.00 0.00 C ATOM 239 CG LEU A 16 -2.001 -5.073 -1.773 1.00 0.00 C ATOM 240 CD1 LEU A 16 -2.796 -6.262 -2.262 1.00 0.00 C ATOM 241 CD2 LEU A 16 -0.736 -5.556 -1.105 1.00 0.00 C ATOM 0 H LEU A 16 -1.037 -1.987 -4.344 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.775 -2.784 -1.514 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.621 -3.627 -3.229 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.321 -4.673 -3.766 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.598 -4.525 -1.044 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.999 -6.932 -1.427 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.738 -5.919 -2.689 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.225 -6.794 -3.023 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.990 -6.244 -0.298 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.112 -6.069 -1.836 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.192 -4.704 -0.697 1.00 0.00 H new ATOM 253 N LYS A 17 1.579 -3.505 -1.887 1.00 0.00 N ATOM 254 CA LYS A 17 2.933 -3.966 -2.079 1.00 0.00 C ATOM 255 C LYS A 17 3.099 -5.358 -1.489 1.00 0.00 C ATOM 256 O LYS A 17 2.574 -5.655 -0.414 1.00 0.00 O ATOM 257 CB LYS A 17 3.931 -2.990 -1.458 1.00 0.00 C ATOM 258 CG LYS A 17 3.786 -1.564 -1.960 1.00 0.00 C ATOM 259 CD LYS A 17 4.717 -0.631 -1.215 1.00 0.00 C ATOM 260 CE LYS A 17 4.654 0.783 -1.760 1.00 0.00 C ATOM 261 NZ LYS A 17 5.114 0.873 -3.166 1.00 0.00 N ATOM 0 H LYS A 17 1.360 -3.197 -0.940 1.00 0.00 H new ATOM 0 HA LYS A 17 3.136 -4.016 -3.149 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.808 -2.999 -0.375 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.943 -3.338 -1.666 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.004 -1.526 -3.027 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.755 -1.233 -1.834 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.455 -0.625 -0.157 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.739 -1.003 -1.288 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.630 1.149 -1.693 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.267 1.436 -1.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.722 1.709 -3.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.653 0.018 -3.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.291 0.955 -3.796 1.00 0.00 H new ATOM 275 N LEU A 18 3.836 -6.189 -2.204 1.00 0.00 N ATOM 276 CA LEU A 18 4.085 -7.568 -1.813 1.00 0.00 C ATOM 277 C LEU A 18 5.462 -7.655 -1.177 1.00 0.00 C ATOM 278 O LEU A 18 6.457 -7.214 -1.762 1.00 0.00 O ATOM 279 CB LEU A 18 4.003 -8.458 -3.071 1.00 0.00 C ATOM 280 CG LEU A 18 5.063 -9.564 -3.222 1.00 0.00 C ATOM 281 CD1 LEU A 18 4.821 -10.731 -2.277 1.00 0.00 C ATOM 282 CD2 LEU A 18 5.101 -10.056 -4.662 1.00 0.00 C ATOM 0 H LEU A 18 4.284 -5.924 -3.081 1.00 0.00 H new ATOM 0 HA LEU A 18 3.344 -7.909 -1.090 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.020 -8.928 -3.088 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.063 -7.811 -3.946 1.00 0.00 H new ATOM 0 HG LEU A 18 6.026 -9.128 -2.957 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.596 -11.484 -2.423 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.849 -10.377 -1.247 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.845 -11.170 -2.483 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.854 -10.838 -4.759 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.125 -10.456 -4.936 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.352 -9.227 -5.323 1.00 0.00 H new ATOM 294 N TRP A 19 5.509 -8.191 0.029 1.00 0.00 N ATOM 295 CA TRP A 19 6.740 -8.256 0.792 1.00 0.00 C ATOM 296 C TRP A 19 7.109 -9.705 1.077 1.00 0.00 C ATOM 297 O TRP A 19 6.454 -10.621 0.589 1.00 0.00 O ATOM 298 CB TRP A 19 6.588 -7.518 2.113 1.00 0.00 C ATOM 299 CG TRP A 19 5.922 -6.185 2.009 1.00 0.00 C ATOM 300 CD1 TRP A 19 4.627 -5.909 2.317 1.00 0.00 C ATOM 301 CD2 TRP A 19 6.506 -4.951 1.584 1.00 0.00 C ATOM 302 NE1 TRP A 19 4.380 -4.576 2.158 1.00 0.00 N ATOM 303 CE2 TRP A 19 5.511 -3.969 1.703 1.00 0.00 C ATOM 304 CE3 TRP A 19 7.773 -4.574 1.132 1.00 0.00 C ATOM 305 CZ2 TRP A 19 5.737 -2.639 1.392 1.00 0.00 C ATOM 306 CZ3 TRP A 19 7.995 -3.252 0.811 1.00 0.00 C ATOM 307 CH2 TRP A 19 6.982 -2.296 0.946 1.00 0.00 C ATOM 0 H TRP A 19 4.700 -8.591 0.504 1.00 0.00 H new ATOM 0 HA TRP A 19 7.527 -7.786 0.202 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.016 -8.143 2.799 1.00 0.00 H new ATOM 0 HB3 TRP A 19 7.576 -7.382 2.554 1.00 0.00 H new ATOM 0 HD1 TRP A 19 3.899 -6.639 2.641 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.493 -4.110 2.349 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.563 -5.304 1.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 4.957 -1.899 1.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 8.967 -2.949 0.449 1.00 0.00 H new ATOM 0 HH2 TRP A 19 7.188 -1.267 0.693 1.00 0.00 H new ATOM 318 N LYS A 20 8.157 -9.912 1.862 1.00 0.00 N ATOM 319 CA LYS A 20 8.572 -11.260 2.219 1.00 0.00 C ATOM 320 C LYS A 20 7.736 -11.805 3.367 1.00 0.00 C ATOM 321 O LYS A 20 7.609 -13.016 3.534 1.00 0.00 O ATOM 322 CB LYS A 20 10.074 -11.307 2.548 1.00 0.00 C ATOM 323 CG LYS A 20 10.546 -10.289 3.584 1.00 0.00 C ATOM 324 CD LYS A 20 10.304 -10.737 5.023 1.00 0.00 C ATOM 325 CE LYS A 20 11.213 -11.891 5.435 1.00 0.00 C ATOM 326 NZ LYS A 20 10.751 -13.201 4.899 1.00 0.00 N ATOM 0 H LYS A 20 8.731 -9.169 2.261 1.00 0.00 H new ATOM 0 HA LYS A 20 8.403 -11.902 1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 20 10.320 -12.307 2.906 1.00 0.00 H new ATOM 0 HB3 LYS A 20 10.636 -11.151 1.627 1.00 0.00 H new ATOM 0 HG2 LYS A 20 11.611 -10.104 3.442 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.032 -9.343 3.414 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.465 -9.894 5.695 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.263 -11.040 5.136 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.226 -11.695 5.083 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.258 -11.943 6.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.732 -13.903 5.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.795 -13.096 4.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.402 -13.520 4.153 1.00 0.00 H new ATOM 340 N SER A 21 7.167 -10.905 4.152 1.00 0.00 N ATOM 341 CA SER A 21 6.323 -11.302 5.261 1.00 0.00 C ATOM 342 C SER A 21 4.854 -11.186 4.887 1.00 0.00 C ATOM 343 O SER A 21 4.067 -12.088 5.163 1.00 0.00 O ATOM 344 CB SER A 21 6.625 -10.451 6.496 1.00 0.00 C ATOM 345 OG SER A 21 7.978 -10.594 6.893 1.00 0.00 O ATOM 0 H SER A 21 7.275 -9.897 4.040 1.00 0.00 H new ATOM 0 HA SER A 21 6.537 -12.345 5.496 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.414 -9.403 6.281 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.969 -10.746 7.315 1.00 0.00 H new ATOM 0 HG SER A 21 8.147 -10.039 7.683 1.00 0.00 H new ATOM 351 N GLY A 22 4.484 -10.082 4.246 1.00 0.00 N ATOM 352 CA GLY A 22 3.094 -9.870 3.917 1.00 0.00 C ATOM 353 C GLY A 22 2.880 -8.827 2.851 1.00 0.00 C ATOM 354 O GLY A 22 3.621 -8.758 1.878 1.00 0.00 O ATOM 0 H GLY A 22 5.118 -9.339 3.952 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.660 -10.813 3.584 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.557 -9.573 4.818 1.00 0.00 H new ATOM 358 N PHE A 23 1.858 -8.017 3.047 1.00 0.00 N ATOM 359 CA PHE A 23 1.452 -7.023 2.070 1.00 0.00 C ATOM 360 C PHE A 23 1.015 -5.747 2.775 1.00 0.00 C ATOM 361 O PHE A 23 0.529 -5.794 3.903 1.00 0.00 O ATOM 362 CB PHE A 23 0.306 -7.586 1.223 1.00 0.00 C ATOM 363 CG PHE A 23 -0.918 -7.938 2.034 1.00 0.00 C ATOM 364 CD1 PHE A 23 -1.000 -9.139 2.721 1.00 0.00 C ATOM 365 CD2 PHE A 23 -1.979 -7.050 2.124 1.00 0.00 C ATOM 366 CE1 PHE A 23 -2.113 -9.447 3.478 1.00 0.00 C ATOM 367 CE2 PHE A 23 -3.094 -7.354 2.877 1.00 0.00 C ATOM 368 CZ PHE A 23 -3.161 -8.553 3.557 1.00 0.00 C ATOM 0 H PHE A 23 1.284 -8.029 3.890 1.00 0.00 H new ATOM 0 HA PHE A 23 2.294 -6.785 1.420 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.032 -6.855 0.463 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.654 -8.476 0.698 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.183 -9.843 2.663 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.932 -6.108 1.598 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.163 -10.387 4.008 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.914 -6.654 2.934 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.032 -8.791 4.150 1.00 0.00 H new ATOM 378 N SER A 24 1.206 -4.613 2.127 1.00 0.00 N ATOM 379 CA SER A 24 0.795 -3.340 2.699 1.00 0.00 C ATOM 380 C SER A 24 0.004 -2.530 1.698 1.00 0.00 C ATOM 381 O SER A 24 0.270 -2.581 0.496 1.00 0.00 O ATOM 382 CB SER A 24 2.010 -2.534 3.127 1.00 0.00 C ATOM 383 OG SER A 24 2.815 -2.209 2.006 1.00 0.00 O ATOM 0 H SER A 24 1.641 -4.545 1.207 1.00 0.00 H new ATOM 0 HA SER A 24 0.169 -3.554 3.566 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.689 -1.621 3.628 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.595 -3.104 3.848 1.00 0.00 H new ATOM 0 HG SER A 24 3.731 -2.522 2.159 1.00 0.00 H new ATOM 389 N LEU A 25 -0.942 -1.768 2.207 1.00 0.00 N ATOM 390 CA LEU A 25 -1.769 -0.915 1.378 1.00 0.00 C ATOM 391 C LEU A 25 -1.369 0.529 1.646 1.00 0.00 C ATOM 392 O LEU A 25 -0.781 0.821 2.682 1.00 0.00 O ATOM 393 CB LEU A 25 -3.256 -1.145 1.702 1.00 0.00 C ATOM 394 CG LEU A 25 -3.630 -2.574 2.129 1.00 0.00 C ATOM 395 CD1 LEU A 25 -5.136 -2.716 2.304 1.00 0.00 C ATOM 396 CD2 LEU A 25 -3.109 -3.592 1.129 1.00 0.00 C ATOM 0 H LEU A 25 -1.159 -1.722 3.203 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.623 -1.147 0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.546 -0.460 2.498 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.846 -0.881 0.824 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.158 -2.769 3.092 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.373 -3.736 2.606 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.480 -2.022 3.070 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.635 -2.492 1.361 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.386 -4.595 1.453 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.543 -3.394 0.149 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.023 -3.518 1.067 1.00 0.00 H new ATOM 408 N ASP A 26 -1.684 1.425 0.718 1.00 0.00 N ATOM 409 CA ASP A 26 -1.283 2.834 0.825 1.00 0.00 C ATOM 410 C ASP A 26 -1.913 3.504 2.048 1.00 0.00 C ATOM 411 O ASP A 26 -1.530 4.605 2.444 1.00 0.00 O ATOM 412 CB ASP A 26 -1.680 3.585 -0.450 1.00 0.00 C ATOM 413 CG ASP A 26 -1.091 4.982 -0.520 1.00 0.00 C ATOM 414 OD1 ASP A 26 0.147 5.115 -0.396 1.00 0.00 O ATOM 415 OD2 ASP A 26 -1.857 5.946 -0.734 1.00 0.00 O ATOM 0 H ASP A 26 -2.218 1.205 -0.123 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.200 2.870 0.946 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.352 3.014 -1.319 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.767 3.651 -0.503 1.00 0.00 H new ATOM 420 N ASN A 27 -2.875 2.819 2.637 1.00 0.00 N ATOM 421 CA ASN A 27 -3.580 3.300 3.814 1.00 0.00 C ATOM 422 C ASN A 27 -2.956 2.780 5.106 1.00 0.00 C ATOM 423 O ASN A 27 -3.067 3.414 6.155 1.00 0.00 O ATOM 424 CB ASN A 27 -5.043 2.856 3.744 1.00 0.00 C ATOM 425 CG ASN A 27 -5.178 1.421 3.254 1.00 0.00 C ATOM 426 OD1 ASN A 27 -5.093 0.460 4.163 1.00 0.00 O flip ATOM 427 ND2 ASN A 27 -5.333 1.179 2.059 1.00 0.00 N flip ATOM 0 H ASN A 27 -3.193 1.906 2.311 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.510 4.388 3.824 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.498 2.947 4.730 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.593 3.520 3.077 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.394 1.944 1.387 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.400 0.213 1.739 1.00 0.00 H new ATOM 434 N GLY A 28 -2.283 1.641 5.031 1.00 0.00 N ATOM 435 CA GLY A 28 -1.805 0.995 6.237 1.00 0.00 C ATOM 436 C GLY A 28 -0.381 0.496 6.118 1.00 0.00 C ATOM 437 O GLY A 28 0.377 0.950 5.260 1.00 0.00 O ATOM 0 H GLY A 28 -2.060 1.155 4.163 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.869 1.697 7.068 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.459 0.156 6.477 1.00 0.00 H new ATOM 441 N GLU A 29 -0.018 -0.438 6.983 1.00 0.00 N ATOM 442 CA GLU A 29 1.327 -0.980 6.998 1.00 0.00 C ATOM 443 C GLU A 29 1.344 -2.430 6.517 1.00 0.00 C ATOM 444 O GLU A 29 0.335 -2.947 6.031 1.00 0.00 O ATOM 445 CB GLU A 29 1.918 -0.865 8.404 1.00 0.00 C ATOM 446 CG GLU A 29 1.989 0.571 8.896 1.00 0.00 C ATOM 447 CD GLU A 29 2.679 0.705 10.237 1.00 0.00 C ATOM 448 OE1 GLU A 29 3.921 0.833 10.261 1.00 0.00 O ATOM 449 OE2 GLU A 29 1.981 0.689 11.276 1.00 0.00 O ATOM 0 H GLU A 29 -0.641 -0.836 7.686 1.00 0.00 H new ATOM 0 HA GLU A 29 1.941 -0.400 6.309 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.315 -1.452 9.096 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.919 -1.296 8.409 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.518 1.176 8.160 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.979 0.973 8.972 1.00 0.00 H new ATOM 456 N LEU A 30 2.498 -3.072 6.650 1.00 0.00 N ATOM 457 CA LEU A 30 2.696 -4.430 6.160 1.00 0.00 C ATOM 458 C LEU A 30 2.002 -5.424 7.080 1.00 0.00 C ATOM 459 O LEU A 30 2.215 -5.431 8.293 1.00 0.00 O ATOM 460 CB LEU A 30 4.210 -4.709 6.049 1.00 0.00 C ATOM 461 CG LEU A 30 4.679 -6.051 5.449 1.00 0.00 C ATOM 462 CD1 LEU A 30 6.182 -6.081 5.344 1.00 0.00 C ATOM 463 CD2 LEU A 30 4.258 -7.238 6.263 1.00 0.00 C ATOM 0 H LEU A 30 3.320 -2.668 7.099 1.00 0.00 H new ATOM 0 HA LEU A 30 2.253 -4.542 5.170 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.649 -3.910 5.452 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.634 -4.629 7.050 1.00 0.00 H new ATOM 0 HG LEU A 30 4.209 -6.117 4.468 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.498 -7.034 4.919 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.518 -5.268 4.701 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.618 -5.963 6.336 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.618 -8.151 5.789 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.679 -7.160 7.265 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.170 -7.268 6.328 1.00 0.00 H new ATOM 475 N ARG A 31 1.157 -6.241 6.487 1.00 0.00 N ATOM 476 CA ARG A 31 0.482 -7.310 7.193 1.00 0.00 C ATOM 477 C ARG A 31 0.910 -8.654 6.613 1.00 0.00 C ATOM 478 O ARG A 31 0.748 -8.892 5.419 1.00 0.00 O ATOM 479 CB ARG A 31 -1.026 -7.132 7.069 1.00 0.00 C ATOM 480 CG ARG A 31 -1.562 -5.916 7.804 1.00 0.00 C ATOM 481 CD ARG A 31 -3.067 -5.809 7.650 1.00 0.00 C ATOM 482 NE ARG A 31 -3.633 -4.719 8.441 1.00 0.00 N ATOM 483 CZ ARG A 31 -4.264 -3.674 7.914 1.00 0.00 C ATOM 484 NH1 ARG A 31 -4.268 -3.492 6.602 1.00 0.00 N ATOM 485 NH2 ARG A 31 -4.867 -2.793 8.699 1.00 0.00 N ATOM 0 H ARG A 31 0.918 -6.182 5.497 1.00 0.00 H new ATOM 0 HA ARG A 31 0.752 -7.281 8.249 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.287 -7.052 6.014 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.521 -8.024 7.453 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.305 -5.983 8.861 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.088 -5.014 7.417 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.312 -5.656 6.599 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.528 -6.750 7.951 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.539 -4.762 9.456 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.786 -4.154 5.994 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.753 -2.690 6.200 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.848 -2.915 9.711 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.350 -1.993 8.291 1.00 0.00 H new ATOM 499 N SER A 32 1.455 -9.521 7.459 1.00 0.00 N ATOM 500 CA SER A 32 2.058 -10.772 7.004 1.00 0.00 C ATOM 501 C SER A 32 1.003 -11.759 6.492 1.00 0.00 C ATOM 502 O SER A 32 -0.144 -11.753 6.946 1.00 0.00 O ATOM 503 CB SER A 32 2.888 -11.387 8.132 1.00 0.00 C ATOM 504 OG SER A 32 3.776 -10.425 8.680 1.00 0.00 O ATOM 0 H SER A 32 1.492 -9.381 8.469 1.00 0.00 H new ATOM 0 HA SER A 32 2.715 -10.549 6.163 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.227 -11.766 8.912 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.454 -12.238 7.752 1.00 0.00 H new ATOM 0 HG SER A 32 4.298 -10.835 9.401 1.00 0.00 H new ATOM 510 N TYR A 33 1.412 -12.612 5.548 1.00 0.00 N ATOM 511 CA TYR A 33 0.504 -13.541 4.865 1.00 0.00 C ATOM 512 C TYR A 33 0.112 -14.718 5.763 1.00 0.00 C ATOM 513 O TYR A 33 0.108 -15.865 5.319 1.00 0.00 O ATOM 514 CB TYR A 33 1.165 -14.102 3.595 1.00 0.00 C ATOM 515 CG TYR A 33 1.527 -13.071 2.546 1.00 0.00 C ATOM 516 CD1 TYR A 33 0.554 -12.270 1.965 1.00 0.00 C ATOM 517 CD2 TYR A 33 2.846 -12.907 2.132 1.00 0.00 C ATOM 518 CE1 TYR A 33 0.881 -11.337 1.001 1.00 0.00 C ATOM 519 CE2 TYR A 33 3.182 -11.975 1.166 1.00 0.00 C ATOM 520 CZ TYR A 33 2.192 -11.191 0.606 1.00 0.00 C ATOM 521 OH TYR A 33 2.511 -10.256 -0.350 1.00 0.00 O ATOM 0 H TYR A 33 2.381 -12.679 5.235 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.392 -12.975 4.610 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.070 -14.638 3.882 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.491 -14.832 3.146 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.476 -12.378 2.272 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.620 -13.518 2.572 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.111 -10.723 0.558 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.209 -11.861 0.853 1.00 0.00 H new ATOM 0 HH TYR A 33 3.003 -9.518 0.066 1.00 0.00 H new ATOM 531 N GLN A 34 -0.222 -14.439 7.013 1.00 0.00 N ATOM 532 CA GLN A 34 -0.541 -15.492 7.973 1.00 0.00 C ATOM 533 C GLN A 34 -1.712 -15.088 8.864 1.00 0.00 C ATOM 534 O GLN A 34 -2.606 -15.891 9.139 1.00 0.00 O ATOM 535 CB GLN A 34 0.672 -15.786 8.857 1.00 0.00 C ATOM 536 CG GLN A 34 1.935 -16.132 8.089 1.00 0.00 C ATOM 537 CD GLN A 34 3.150 -16.227 8.989 1.00 0.00 C ATOM 538 OE1 GLN A 34 3.158 -15.451 10.063 1.00 0.00 O flip ATOM 539 NE2 GLN A 34 4.080 -16.984 8.715 1.00 0.00 N flip ATOM 0 H GLN A 34 -0.280 -13.493 7.390 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.815 -16.382 7.407 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.869 -14.917 9.485 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.429 -16.613 9.525 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.794 -17.081 7.572 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.111 -15.375 7.324 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.035 -17.565 7.878 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.896 -17.030 9.325 1.00 0.00 H new ATOM 548 N ASP A 35 -1.683 -13.840 9.315 1.00 0.00 N ATOM 549 CA ASP A 35 -2.643 -13.324 10.290 1.00 0.00 C ATOM 550 C ASP A 35 -4.083 -13.416 9.783 1.00 0.00 C ATOM 551 O ASP A 35 -4.374 -13.077 8.632 1.00 0.00 O ATOM 552 CB ASP A 35 -2.300 -11.873 10.607 1.00 0.00 C ATOM 553 CG ASP A 35 -3.058 -11.334 11.794 1.00 0.00 C ATOM 554 OD1 ASP A 35 -4.247 -11.021 11.649 1.00 0.00 O ATOM 555 OD2 ASP A 35 -2.459 -11.211 12.880 1.00 0.00 O ATOM 0 H ASP A 35 -0.991 -13.153 9.015 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.575 -13.937 11.189 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.230 -11.792 10.799 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.515 -11.256 9.735 1.00 0.00 H new ATOM 560 N PRO A 36 -5.004 -13.878 10.648 1.00 0.00 N ATOM 561 CA PRO A 36 -6.422 -14.046 10.304 1.00 0.00 C ATOM 562 C PRO A 36 -7.161 -12.725 10.065 1.00 0.00 C ATOM 563 O PRO A 36 -8.270 -12.726 9.531 1.00 0.00 O ATOM 564 CB PRO A 36 -7.016 -14.762 11.527 1.00 0.00 C ATOM 565 CG PRO A 36 -5.846 -15.268 12.300 1.00 0.00 C ATOM 566 CD PRO A 36 -4.732 -14.305 12.030 1.00 0.00 C ATOM 0 HA PRO A 36 -6.526 -14.593 9.367 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.617 -14.079 12.127 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.669 -15.580 11.224 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -6.072 -15.316 13.365 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -5.576 -16.276 11.986 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -4.746 -13.465 12.724 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.755 -14.779 12.123 1.00 0.00 H new ATOM 574 N SER A 37 -6.564 -11.604 10.454 1.00 0.00 N ATOM 575 CA SER A 37 -7.180 -10.305 10.220 1.00 0.00 C ATOM 576 C SER A 37 -6.779 -9.783 8.851 1.00 0.00 C ATOM 577 O SER A 37 -7.493 -9.004 8.234 1.00 0.00 O ATOM 578 CB SER A 37 -6.759 -9.309 11.295 1.00 0.00 C ATOM 579 OG SER A 37 -7.101 -9.775 12.591 1.00 0.00 O ATOM 0 H SER A 37 -5.662 -11.569 10.929 1.00 0.00 H new ATOM 0 HA SER A 37 -8.263 -10.423 10.260 1.00 0.00 H new ATOM 0 HB2 SER A 37 -5.683 -9.142 11.238 1.00 0.00 H new ATOM 0 HB3 SER A 37 -7.241 -8.348 11.113 1.00 0.00 H new ATOM 0 HG SER A 37 -6.818 -9.118 13.260 1.00 0.00 H new ATOM 585 N ASN A 38 -5.623 -10.222 8.387 1.00 0.00 N ATOM 586 CA ASN A 38 -5.146 -9.863 7.057 1.00 0.00 C ATOM 587 C ASN A 38 -5.853 -10.710 6.017 1.00 0.00 C ATOM 588 O ASN A 38 -5.876 -10.378 4.831 1.00 0.00 O ATOM 589 CB ASN A 38 -3.638 -10.082 6.945 1.00 0.00 C ATOM 590 CG ASN A 38 -2.878 -9.501 8.117 1.00 0.00 C ATOM 591 OD1 ASN A 38 -3.344 -8.584 8.788 1.00 0.00 O ATOM 592 ND2 ASN A 38 -1.685 -10.010 8.349 1.00 0.00 N ATOM 0 H ASN A 38 -4.993 -10.830 8.911 1.00 0.00 H new ATOM 0 HA ASN A 38 -5.361 -8.808 6.887 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -3.434 -11.151 6.878 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.276 -9.630 6.022 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -1.113 -9.642 9.109 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -1.334 -10.772 7.769 1.00 0.00 H new ATOM 599 N ALA A 39 -6.427 -11.809 6.490 1.00 0.00 N ATOM 600 CA ALA A 39 -7.141 -12.752 5.639 1.00 0.00 C ATOM 601 C ALA A 39 -8.217 -12.072 4.792 1.00 0.00 C ATOM 602 O ALA A 39 -8.392 -12.424 3.630 1.00 0.00 O ATOM 603 CB ALA A 39 -7.752 -13.855 6.484 1.00 0.00 C ATOM 0 H ALA A 39 -6.411 -12.072 7.475 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.416 -13.182 4.948 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.284 -14.555 5.839 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -6.963 -14.383 7.020 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.449 -13.421 7.201 1.00 0.00 H new ATOM 609 N GLN A 40 -8.931 -11.100 5.366 1.00 0.00 N ATOM 610 CA GLN A 40 -9.966 -10.374 4.621 1.00 0.00 C ATOM 611 C GLN A 40 -9.401 -9.759 3.352 1.00 0.00 C ATOM 612 O GLN A 40 -9.864 -10.055 2.250 1.00 0.00 O ATOM 613 CB GLN A 40 -10.608 -9.273 5.467 1.00 0.00 C ATOM 614 CG GLN A 40 -9.645 -8.522 6.356 1.00 0.00 C ATOM 615 CD GLN A 40 -9.647 -7.012 6.138 1.00 0.00 C ATOM 616 OE1 GLN A 40 -9.775 -6.563 4.890 1.00 0.00 O flip ATOM 617 NE2 GLN A 40 -9.494 -6.248 7.087 1.00 0.00 N flip ATOM 0 H GLN A 40 -8.814 -10.799 6.334 1.00 0.00 H new ATOM 0 HA GLN A 40 -10.730 -11.106 4.359 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -11.099 -8.562 4.803 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.385 -9.717 6.089 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -9.892 -8.729 7.397 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.638 -8.902 6.186 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -9.399 -6.621 8.032 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -9.462 -5.241 6.931 1.00 0.00 H new ATOM 626 N PHE A 41 -8.431 -8.875 3.533 1.00 0.00 N ATOM 627 CA PHE A 41 -7.690 -8.285 2.418 1.00 0.00 C ATOM 628 C PHE A 41 -7.283 -9.358 1.422 1.00 0.00 C ATOM 629 O PHE A 41 -7.682 -9.316 0.267 1.00 0.00 O ATOM 630 CB PHE A 41 -6.422 -7.576 2.900 1.00 0.00 C ATOM 631 CG PHE A 41 -6.648 -6.524 3.939 1.00 0.00 C ATOM 632 CD1 PHE A 41 -7.141 -5.277 3.595 1.00 0.00 C ATOM 633 CD2 PHE A 41 -6.356 -6.786 5.264 1.00 0.00 C ATOM 634 CE1 PHE A 41 -7.347 -4.315 4.561 1.00 0.00 C ATOM 635 CE2 PHE A 41 -6.558 -5.828 6.233 1.00 0.00 C ATOM 636 CZ PHE A 41 -7.055 -4.591 5.881 1.00 0.00 C ATOM 0 H PHE A 41 -8.133 -8.545 4.451 1.00 0.00 H new ATOM 0 HA PHE A 41 -8.352 -7.560 1.945 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -5.736 -8.322 3.301 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -5.929 -7.119 2.042 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -7.366 -5.056 2.562 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -5.965 -7.753 5.543 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -7.737 -3.346 4.285 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -6.328 -6.045 7.266 1.00 0.00 H new ATOM 0 HZ PHE A 41 -7.216 -3.838 6.638 1.00 0.00 H new ATOM 646 N LEU A 42 -6.507 -10.329 1.895 1.00 0.00 N ATOM 647 CA LEU A 42 -6.007 -11.406 1.045 1.00 0.00 C ATOM 648 C LEU A 42 -7.129 -12.069 0.259 1.00 0.00 C ATOM 649 O LEU A 42 -6.996 -12.302 -0.932 1.00 0.00 O ATOM 650 CB LEU A 42 -5.280 -12.457 1.887 1.00 0.00 C ATOM 651 CG LEU A 42 -3.852 -12.097 2.292 1.00 0.00 C ATOM 652 CD1 LEU A 42 -3.279 -13.151 3.227 1.00 0.00 C ATOM 653 CD2 LEU A 42 -2.977 -11.952 1.055 1.00 0.00 C ATOM 0 H LEU A 42 -6.209 -10.392 2.868 1.00 0.00 H new ATOM 0 HA LEU A 42 -5.310 -10.962 0.335 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.861 -12.640 2.791 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.257 -13.393 1.329 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.871 -11.144 2.821 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.261 -12.877 3.504 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.895 -13.215 4.124 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.270 -14.118 2.724 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.961 -11.695 1.356 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -2.966 -12.893 0.505 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.377 -11.164 0.417 1.00 0.00 H new ATOM 665 N GLU A 43 -8.234 -12.343 0.931 1.00 0.00 N ATOM 666 CA GLU A 43 -9.356 -13.048 0.327 1.00 0.00 C ATOM 667 C GLU A 43 -10.086 -12.162 -0.681 1.00 0.00 C ATOM 668 O GLU A 43 -10.356 -12.572 -1.815 1.00 0.00 O ATOM 669 CB GLU A 43 -10.326 -13.492 1.419 1.00 0.00 C ATOM 670 CG GLU A 43 -10.997 -14.821 1.124 1.00 0.00 C ATOM 671 CD GLU A 43 -10.002 -15.956 0.978 1.00 0.00 C ATOM 672 OE1 GLU A 43 -9.464 -16.421 2.007 1.00 0.00 O ATOM 673 OE2 GLU A 43 -9.772 -16.403 -0.168 1.00 0.00 O ATOM 0 H GLU A 43 -8.380 -12.085 1.907 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.970 -13.919 -0.203 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.788 -13.567 2.364 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -11.092 -12.727 1.548 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.697 -15.057 1.926 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.580 -14.734 0.207 1.00 0.00 H new ATOM 680 N SER A 44 -10.392 -10.943 -0.263 1.00 0.00 N ATOM 681 CA SER A 44 -11.131 -10.007 -1.093 1.00 0.00 C ATOM 682 C SER A 44 -10.300 -9.586 -2.298 1.00 0.00 C ATOM 683 O SER A 44 -10.788 -9.579 -3.425 1.00 0.00 O ATOM 684 CB SER A 44 -11.528 -8.781 -0.273 1.00 0.00 C ATOM 685 OG SER A 44 -12.157 -9.167 0.939 1.00 0.00 O ATOM 0 H SER A 44 -10.137 -10.578 0.655 1.00 0.00 H new ATOM 0 HA SER A 44 -12.033 -10.501 -1.453 1.00 0.00 H new ATOM 0 HB2 SER A 44 -10.644 -8.182 -0.054 1.00 0.00 H new ATOM 0 HB3 SER A 44 -12.203 -8.152 -0.854 1.00 0.00 H new ATOM 0 HG SER A 44 -11.478 -9.463 1.580 1.00 0.00 H new ATOM 691 N ILE A 45 -9.035 -9.271 -2.053 1.00 0.00 N ATOM 692 CA ILE A 45 -8.137 -8.822 -3.108 1.00 0.00 C ATOM 693 C ILE A 45 -7.787 -9.993 -4.025 1.00 0.00 C ATOM 694 O ILE A 45 -7.491 -9.810 -5.206 1.00 0.00 O ATOM 695 CB ILE A 45 -6.855 -8.190 -2.513 1.00 0.00 C ATOM 696 CG1 ILE A 45 -7.225 -7.030 -1.582 1.00 0.00 C ATOM 697 CG2 ILE A 45 -5.929 -7.699 -3.613 1.00 0.00 C ATOM 698 CD1 ILE A 45 -6.047 -6.441 -0.833 1.00 0.00 C ATOM 0 H ILE A 45 -8.606 -9.319 -1.129 1.00 0.00 H new ATOM 0 HA ILE A 45 -8.644 -8.055 -3.693 1.00 0.00 H new ATOM 0 HB ILE A 45 -6.330 -8.956 -1.942 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -7.699 -6.243 -2.169 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -7.964 -7.378 -0.860 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -5.036 -7.260 -3.168 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -5.643 -8.537 -4.249 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -6.443 -6.948 -4.213 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -6.391 -5.626 -0.196 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -5.585 -7.213 -0.217 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -5.316 -6.060 -1.546 1.00 0.00 H new ATOM 710 N ARG A 46 -7.836 -11.196 -3.461 1.00 0.00 N ATOM 711 CA ARG A 46 -7.711 -12.431 -4.231 1.00 0.00 C ATOM 712 C ARG A 46 -8.768 -12.448 -5.324 1.00 0.00 C ATOM 713 O ARG A 46 -8.469 -12.613 -6.507 1.00 0.00 O ATOM 714 CB ARG A 46 -7.928 -13.619 -3.295 1.00 0.00 C ATOM 715 CG ARG A 46 -7.445 -14.959 -3.808 1.00 0.00 C ATOM 716 CD ARG A 46 -7.845 -16.061 -2.840 1.00 0.00 C ATOM 717 NE ARG A 46 -6.878 -17.154 -2.807 1.00 0.00 N ATOM 718 CZ ARG A 46 -6.706 -17.953 -1.756 1.00 0.00 C ATOM 719 NH1 ARG A 46 -7.488 -17.836 -0.686 1.00 0.00 N ATOM 720 NH2 ARG A 46 -5.762 -18.882 -1.782 1.00 0.00 N ATOM 0 H ARG A 46 -7.963 -11.343 -2.460 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.721 -12.492 -4.683 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.425 -13.410 -2.351 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -8.993 -13.697 -3.078 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -7.871 -15.156 -4.792 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.362 -14.943 -3.927 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.948 -15.641 -1.839 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -8.822 -16.453 -3.124 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.303 -17.314 -3.634 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.225 -17.131 -0.667 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.351 -18.451 0.116 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.169 -18.984 -2.606 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.628 -19.496 -0.978 1.00 0.00 H new ATOM 734 N ARG A 47 -10.013 -12.278 -4.899 1.00 0.00 N ATOM 735 CA ARG A 47 -11.144 -12.199 -5.808 1.00 0.00 C ATOM 736 C ARG A 47 -11.048 -10.988 -6.725 1.00 0.00 C ATOM 737 O ARG A 47 -11.030 -11.107 -7.951 1.00 0.00 O ATOM 738 CB ARG A 47 -12.442 -12.101 -5.009 1.00 0.00 C ATOM 739 CG ARG A 47 -12.737 -13.325 -4.169 1.00 0.00 C ATOM 740 CD ARG A 47 -12.630 -14.592 -4.994 1.00 0.00 C ATOM 741 NE ARG A 47 -13.523 -14.576 -6.154 1.00 0.00 N ATOM 742 CZ ARG A 47 -13.645 -15.586 -7.010 1.00 0.00 C ATOM 743 NH1 ARG A 47 -12.916 -16.681 -6.853 1.00 0.00 N ATOM 744 NH2 ARG A 47 -14.482 -15.495 -8.033 1.00 0.00 N ATOM 0 H ARG A 47 -10.265 -12.191 -3.914 1.00 0.00 H new ATOM 0 HA ARG A 47 -11.135 -13.101 -6.420 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -12.392 -11.229 -4.358 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -13.270 -11.937 -5.698 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -12.040 -13.372 -3.332 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -13.738 -13.247 -3.746 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -11.601 -14.717 -5.332 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -12.867 -15.452 -4.368 1.00 0.00 H new ATOM 0 HE ARG A 47 -14.085 -13.740 -6.315 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -12.260 -16.750 -6.075 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -13.011 -17.455 -7.510 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -15.035 -14.648 -8.166 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -14.573 -16.272 -8.688 1.00 0.00 H new ATOM 758 N GLY A 48 -10.981 -9.826 -6.108 1.00 0.00 N ATOM 759 CA GLY A 48 -11.050 -8.579 -6.835 1.00 0.00 C ATOM 760 C GLY A 48 -11.969 -7.615 -6.128 1.00 0.00 C ATOM 761 O GLY A 48 -12.154 -6.475 -6.553 1.00 0.00 O ATOM 0 H GLY A 48 -10.878 -9.721 -5.099 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -10.054 -8.145 -6.923 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -11.410 -8.759 -7.848 1.00 0.00 H new ATOM 765 N GLU A 49 -12.555 -8.099 -5.041 1.00 0.00 N ATOM 766 CA GLU A 49 -13.409 -7.290 -4.197 1.00 0.00 C ATOM 767 C GLU A 49 -12.577 -6.292 -3.407 1.00 0.00 C ATOM 768 O GLU A 49 -11.358 -6.437 -3.291 1.00 0.00 O ATOM 769 CB GLU A 49 -14.195 -8.181 -3.249 1.00 0.00 C ATOM 770 CG GLU A 49 -15.036 -9.222 -3.967 1.00 0.00 C ATOM 771 CD GLU A 49 -15.816 -10.101 -3.017 1.00 0.00 C ATOM 772 OE1 GLU A 49 -15.276 -11.136 -2.575 1.00 0.00 O ATOM 773 OE2 GLU A 49 -16.979 -9.762 -2.708 1.00 0.00 O ATOM 0 H GLU A 49 -12.449 -9.063 -4.724 1.00 0.00 H new ATOM 0 HA GLU A 49 -14.107 -6.740 -4.828 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -13.502 -8.685 -2.575 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -14.845 -7.560 -2.632 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -15.729 -8.720 -4.642 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -14.387 -9.846 -4.582 1.00 0.00 H new ATOM 780 N VAL A 50 -13.239 -5.294 -2.850 1.00 0.00 N ATOM 781 CA VAL A 50 -12.544 -4.182 -2.236 1.00 0.00 C ATOM 782 C VAL A 50 -12.586 -4.234 -0.706 1.00 0.00 C ATOM 783 O VAL A 50 -13.653 -4.203 -0.093 1.00 0.00 O ATOM 784 CB VAL A 50 -13.123 -2.843 -2.746 1.00 0.00 C ATOM 785 CG1 VAL A 50 -14.587 -2.672 -2.356 1.00 0.00 C ATOM 786 CG2 VAL A 50 -12.287 -1.669 -2.257 1.00 0.00 C ATOM 0 H VAL A 50 -14.256 -5.233 -2.811 1.00 0.00 H new ATOM 0 HA VAL A 50 -11.496 -4.259 -2.527 1.00 0.00 H new ATOM 0 HB VAL A 50 -13.079 -2.864 -3.835 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -14.955 -1.718 -2.734 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -15.175 -3.483 -2.785 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -14.679 -2.692 -1.270 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.715 -0.738 -2.629 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -12.281 -1.656 -1.167 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.266 -1.772 -2.624 1.00 0.00 H new ATOM 796 N PRO A 51 -11.411 -4.369 -0.072 1.00 0.00 N ATOM 797 CA PRO A 51 -11.276 -4.187 1.373 1.00 0.00 C ATOM 798 C PRO A 51 -11.671 -2.775 1.796 1.00 0.00 C ATOM 799 O PRO A 51 -11.410 -1.795 1.088 1.00 0.00 O ATOM 800 CB PRO A 51 -9.787 -4.416 1.630 1.00 0.00 C ATOM 801 CG PRO A 51 -9.301 -5.188 0.465 1.00 0.00 C ATOM 802 CD PRO A 51 -10.139 -4.759 -0.702 1.00 0.00 C ATOM 0 HA PRO A 51 -11.922 -4.862 1.935 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -9.254 -3.470 1.724 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -9.628 -4.964 2.559 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -8.245 -4.989 0.280 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.398 -6.259 0.640 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.684 -3.928 -1.241 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -10.276 -5.568 -1.420 1.00 0.00 H new ATOM 810 N ALA A 52 -12.292 -2.691 2.966 1.00 0.00 N ATOM 811 CA ALA A 52 -12.858 -1.450 3.467 1.00 0.00 C ATOM 812 C ALA A 52 -11.815 -0.360 3.618 1.00 0.00 C ATOM 813 O ALA A 52 -12.119 0.804 3.408 1.00 0.00 O ATOM 814 CB ALA A 52 -13.556 -1.685 4.793 1.00 0.00 C ATOM 0 H ALA A 52 -12.416 -3.485 3.594 1.00 0.00 H new ATOM 0 HA ALA A 52 -13.583 -1.109 2.728 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -13.975 -0.746 5.155 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -14.357 -2.412 4.659 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -12.838 -2.066 5.519 1.00 0.00 H new ATOM 820 N GLU A 53 -10.586 -0.738 3.959 1.00 0.00 N ATOM 821 CA GLU A 53 -9.522 0.240 4.183 1.00 0.00 C ATOM 822 C GLU A 53 -9.270 1.088 2.942 1.00 0.00 C ATOM 823 O GLU A 53 -8.827 2.229 3.047 1.00 0.00 O ATOM 824 CB GLU A 53 -8.213 -0.436 4.592 1.00 0.00 C ATOM 825 CG GLU A 53 -8.288 -1.210 5.894 1.00 0.00 C ATOM 826 CD GLU A 53 -6.942 -1.289 6.592 1.00 0.00 C ATOM 827 OE1 GLU A 53 -5.933 -1.597 5.920 1.00 0.00 O ATOM 828 OE2 GLU A 53 -6.884 -1.033 7.815 1.00 0.00 O ATOM 0 H GLU A 53 -10.302 -1.709 4.086 1.00 0.00 H new ATOM 0 HA GLU A 53 -9.863 0.883 4.995 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.905 -1.115 3.797 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.437 0.325 4.680 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.012 -0.735 6.556 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.652 -2.218 5.695 1.00 0.00 H new ATOM 835 N LEU A 54 -9.559 0.528 1.773 1.00 0.00 N ATOM 836 CA LEU A 54 -9.313 1.224 0.518 1.00 0.00 C ATOM 837 C LEU A 54 -10.434 2.207 0.241 1.00 0.00 C ATOM 838 O LEU A 54 -10.196 3.337 -0.184 1.00 0.00 O ATOM 839 CB LEU A 54 -9.206 0.231 -0.636 1.00 0.00 C ATOM 840 CG LEU A 54 -8.517 -1.073 -0.302 1.00 0.00 C ATOM 841 CD1 LEU A 54 -8.514 -1.969 -1.519 1.00 0.00 C ATOM 842 CD2 LEU A 54 -7.102 -0.817 0.170 1.00 0.00 C ATOM 0 H LEU A 54 -9.963 -0.403 1.669 1.00 0.00 H new ATOM 0 HA LEU A 54 -8.370 1.764 0.604 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -10.210 0.010 -0.999 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -8.669 0.708 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 54 -9.060 -1.568 0.504 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -8.017 -2.909 -1.278 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -9.541 -2.169 -1.826 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -7.982 -1.476 -2.333 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -6.620 -1.766 0.406 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -6.542 -0.311 -0.617 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -7.124 -0.189 1.061 1.00 0.00 H new ATOM 854 N ARG A 55 -11.662 1.774 0.495 1.00 0.00 N ATOM 855 CA ARG A 55 -12.818 2.649 0.319 1.00 0.00 C ATOM 856 C ARG A 55 -12.874 3.669 1.457 1.00 0.00 C ATOM 857 O ARG A 55 -13.529 4.701 1.350 1.00 0.00 O ATOM 858 CB ARG A 55 -14.120 1.850 0.262 1.00 0.00 C ATOM 859 CG ARG A 55 -14.952 2.096 -0.998 1.00 0.00 C ATOM 860 CD ARG A 55 -14.361 1.401 -2.216 1.00 0.00 C ATOM 861 NE ARG A 55 -15.111 1.711 -3.435 1.00 0.00 N ATOM 862 CZ ARG A 55 -15.088 0.969 -4.547 1.00 0.00 C ATOM 863 NH1 ARG A 55 -14.364 -0.141 -4.602 1.00 0.00 N ATOM 864 NH2 ARG A 55 -15.795 1.343 -5.606 1.00 0.00 N ATOM 0 H ARG A 55 -11.884 0.833 0.820 1.00 0.00 H new ATOM 0 HA ARG A 55 -12.707 3.171 -0.631 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -13.884 0.788 0.327 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -14.723 2.096 1.136 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -15.969 1.740 -0.836 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -15.015 3.168 -1.187 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.322 1.706 -2.341 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.359 0.323 -2.054 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.691 2.550 -3.436 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.819 -0.435 -3.792 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.353 -0.701 -5.455 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -16.355 2.195 -5.571 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -15.779 0.778 -6.455 1.00 0.00 H new ATOM 980 N VAL A 63 -11.714 3.424 -6.460 1.00 0.00 N ATOM 981 CA VAL A 63 -10.650 2.966 -5.610 1.00 0.00 C ATOM 982 C VAL A 63 -10.007 1.774 -6.299 1.00 0.00 C ATOM 983 O VAL A 63 -10.555 0.671 -6.279 1.00 0.00 O ATOM 984 CB VAL A 63 -11.173 2.537 -4.225 1.00 0.00 C ATOM 985 CG1 VAL A 63 -10.021 2.141 -3.321 1.00 0.00 C ATOM 986 CG2 VAL A 63 -11.997 3.646 -3.596 1.00 0.00 C ATOM 0 HA VAL A 63 -9.936 3.774 -5.451 1.00 0.00 H new ATOM 0 HB VAL A 63 -11.819 1.668 -4.355 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -10.409 1.841 -2.348 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -9.478 1.308 -3.767 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -9.347 2.989 -3.198 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -12.357 3.323 -2.619 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -11.379 4.536 -3.479 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -12.847 3.876 -4.238 1.00 0.00 H new ATOM 996 N ASN A 64 -8.869 1.995 -6.930 1.00 0.00 N ATOM 997 CA ASN A 64 -8.217 0.938 -7.689 1.00 0.00 C ATOM 998 C ASN A 64 -6.978 0.480 -6.957 1.00 0.00 C ATOM 999 O ASN A 64 -6.225 1.301 -6.453 1.00 0.00 O ATOM 1000 CB ASN A 64 -7.839 1.434 -9.087 1.00 0.00 C ATOM 1001 CG ASN A 64 -7.385 0.309 -10.003 1.00 0.00 C ATOM 1002 OD1 ASN A 64 -8.200 -0.298 -10.696 1.00 0.00 O ATOM 1003 ND2 ASN A 64 -6.086 0.029 -10.026 1.00 0.00 N ATOM 0 H ASN A 64 -8.378 2.889 -6.934 1.00 0.00 H new ATOM 0 HA ASN A 64 -8.910 0.103 -7.793 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -8.696 1.938 -9.534 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -7.042 2.173 -9.003 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -5.735 -0.711 -10.633 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -5.440 0.555 -9.437 1.00 0.00 H new ATOM 1010 N LEU A 65 -6.759 -0.816 -6.905 1.00 0.00 N ATOM 1011 CA LEU A 65 -5.636 -1.352 -6.165 1.00 0.00 C ATOM 1012 C LEU A 65 -4.526 -1.780 -7.118 1.00 0.00 C ATOM 1013 O LEU A 65 -4.701 -2.675 -7.948 1.00 0.00 O ATOM 1014 CB LEU A 65 -6.113 -2.498 -5.261 1.00 0.00 C ATOM 1015 CG LEU A 65 -5.048 -3.211 -4.427 1.00 0.00 C ATOM 1016 CD1 LEU A 65 -5.661 -3.708 -3.127 1.00 0.00 C ATOM 1017 CD2 LEU A 65 -4.451 -4.379 -5.198 1.00 0.00 C ATOM 0 H LEU A 65 -7.341 -1.516 -7.364 1.00 0.00 H new ATOM 0 HA LEU A 65 -5.215 -0.580 -5.521 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -6.867 -2.102 -4.581 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.607 -3.241 -5.887 1.00 0.00 H new ATOM 0 HG LEU A 65 -4.250 -2.502 -4.204 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -4.899 -4.215 -2.536 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -6.054 -2.862 -2.563 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -6.470 -4.403 -3.349 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -3.696 -4.871 -4.585 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.238 -5.091 -5.446 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -3.991 -4.012 -6.116 1.00 0.00 H new ATOM 1029 N ASP A 66 -3.390 -1.116 -6.985 1.00 0.00 N ATOM 1030 CA ASP A 66 -2.236 -1.351 -7.844 1.00 0.00 C ATOM 1031 C ASP A 66 -1.196 -2.152 -7.080 1.00 0.00 C ATOM 1032 O ASP A 66 -0.819 -1.778 -5.974 1.00 0.00 O ATOM 1033 CB ASP A 66 -1.628 -0.016 -8.297 1.00 0.00 C ATOM 1034 CG ASP A 66 -2.473 0.723 -9.324 1.00 0.00 C ATOM 1035 OD1 ASP A 66 -3.628 1.089 -9.014 1.00 0.00 O ATOM 1036 OD2 ASP A 66 -1.966 0.978 -10.441 1.00 0.00 O ATOM 0 H ASP A 66 -3.239 -0.397 -6.278 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.556 -1.907 -8.725 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -1.489 0.624 -7.426 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -0.640 -0.201 -8.718 1.00 0.00 H new ATOM 1041 N MET A 67 -0.734 -3.248 -7.658 1.00 0.00 N ATOM 1042 CA MET A 67 0.183 -4.140 -6.959 1.00 0.00 C ATOM 1043 C MET A 67 1.637 -3.879 -7.325 1.00 0.00 C ATOM 1044 O MET A 67 1.975 -3.671 -8.491 1.00 0.00 O ATOM 1045 CB MET A 67 -0.162 -5.602 -7.246 1.00 0.00 C ATOM 1046 CG MET A 67 -1.293 -6.149 -6.391 1.00 0.00 C ATOM 1047 SD MET A 67 -1.717 -7.848 -6.824 1.00 0.00 S ATOM 1048 CE MET A 67 -2.907 -8.237 -5.546 1.00 0.00 C ATOM 0 H MET A 67 -0.976 -3.543 -8.604 1.00 0.00 H new ATOM 0 HA MET A 67 0.065 -3.938 -5.894 1.00 0.00 H new ATOM 0 HB2 MET A 67 -0.434 -5.701 -8.297 1.00 0.00 H new ATOM 0 HB3 MET A 67 0.727 -6.212 -7.088 1.00 0.00 H new ATOM 0 HG2 MET A 67 -1.006 -6.105 -5.340 1.00 0.00 H new ATOM 0 HG3 MET A 67 -2.173 -5.516 -6.508 1.00 0.00 H new ATOM 0 HE1 MET A 67 -3.516 -9.085 -5.861 1.00 0.00 H new ATOM 0 HE2 MET A 67 -2.382 -8.490 -4.625 1.00 0.00 H new ATOM 0 HE3 MET A 67 -3.549 -7.374 -5.372 1.00 0.00 H new ATOM 1058 N GLU A 68 2.487 -3.897 -6.309 1.00 0.00 N ATOM 1059 CA GLU A 68 3.930 -3.818 -6.484 1.00 0.00 C ATOM 1060 C GLU A 68 4.594 -5.009 -5.819 1.00 0.00 C ATOM 1061 O GLU A 68 4.051 -5.578 -4.873 1.00 0.00 O ATOM 1062 CB GLU A 68 4.496 -2.556 -5.846 1.00 0.00 C ATOM 1063 CG GLU A 68 4.315 -1.289 -6.651 1.00 0.00 C ATOM 1064 CD GLU A 68 4.969 -0.117 -5.961 1.00 0.00 C ATOM 1065 OE1 GLU A 68 6.171 -0.216 -5.624 1.00 0.00 O ATOM 1066 OE2 GLU A 68 4.277 0.879 -5.684 1.00 0.00 O ATOM 0 H GLU A 68 2.194 -3.967 -5.335 1.00 0.00 H new ATOM 0 HA GLU A 68 4.130 -3.806 -7.556 1.00 0.00 H new ATOM 0 HB2 GLU A 68 4.026 -2.419 -4.872 1.00 0.00 H new ATOM 0 HB3 GLU A 68 5.561 -2.705 -5.668 1.00 0.00 H new ATOM 0 HG2 GLU A 68 4.746 -1.419 -7.644 1.00 0.00 H new ATOM 0 HG3 GLU A 68 3.252 -1.089 -6.789 1.00 0.00 H new ATOM 1073 N ASP A 69 5.773 -5.362 -6.286 1.00 0.00 N ATOM 1074 CA ASP A 69 6.552 -6.409 -5.650 1.00 0.00 C ATOM 1075 C ASP A 69 7.818 -5.803 -5.064 1.00 0.00 C ATOM 1076 O ASP A 69 8.471 -4.978 -5.696 1.00 0.00 O ATOM 1077 CB ASP A 69 6.903 -7.530 -6.638 1.00 0.00 C ATOM 1078 CG ASP A 69 7.945 -7.128 -7.665 1.00 0.00 C ATOM 1079 OD1 ASP A 69 7.587 -6.437 -8.644 1.00 0.00 O ATOM 1080 OD2 ASP A 69 9.120 -7.525 -7.513 1.00 0.00 O ATOM 0 H ASP A 69 6.215 -4.941 -7.103 1.00 0.00 H new ATOM 0 HA ASP A 69 5.953 -6.853 -4.855 1.00 0.00 H new ATOM 0 HB2 ASP A 69 7.268 -8.393 -6.081 1.00 0.00 H new ATOM 0 HB3 ASP A 69 5.997 -7.844 -7.156 1.00 0.00 H new ATOM 1085 N HIS A 70 8.121 -6.162 -3.830 1.00 0.00 N ATOM 1086 CA HIS A 70 9.341 -5.706 -3.171 1.00 0.00 C ATOM 1087 C HIS A 70 9.958 -6.866 -2.400 1.00 0.00 C ATOM 1088 O HIS A 70 11.163 -7.091 -2.443 1.00 0.00 O ATOM 1089 CB HIS A 70 9.062 -4.528 -2.221 1.00 0.00 C ATOM 1090 CG HIS A 70 8.734 -3.228 -2.903 1.00 0.00 C ATOM 1091 ND1 HIS A 70 9.617 -2.172 -2.980 1.00 0.00 N ATOM 1092 CD2 HIS A 70 7.604 -2.811 -3.523 1.00 0.00 C ATOM 1093 CE1 HIS A 70 9.043 -1.166 -3.619 1.00 0.00 C ATOM 1094 NE2 HIS A 70 7.819 -1.528 -3.962 1.00 0.00 N ATOM 0 H HIS A 70 7.538 -6.772 -3.257 1.00 0.00 H new ATOM 0 HA HIS A 70 10.036 -5.356 -3.934 1.00 0.00 H new ATOM 0 HB2 HIS A 70 8.233 -4.797 -1.566 1.00 0.00 H new ATOM 0 HB3 HIS A 70 9.935 -4.378 -1.586 1.00 0.00 H new ATOM 0 HD2 HIS A 70 6.698 -3.384 -3.649 1.00 0.00 H new ATOM 0 HE1 HIS A 70 9.498 -0.209 -3.826 1.00 0.00 H new ATOM 0 HE2 HIS A 70 7.147 -0.951 -4.468 1.00 0.00 H new ATOM 1103 N ARG A 71 9.090 -7.591 -1.699 1.00 0.00 N ATOM 1104 CA ARG A 71 9.425 -8.841 -1.026 1.00 0.00 C ATOM 1105 C ARG A 71 10.559 -8.702 -0.016 1.00 0.00 C ATOM 1106 O ARG A 71 10.315 -8.319 1.129 1.00 0.00 O ATOM 1107 CB ARG A 71 9.710 -9.926 -2.054 1.00 0.00 C ATOM 1108 CG ARG A 71 8.489 -10.233 -2.905 1.00 0.00 C ATOM 1109 CD ARG A 71 8.768 -11.294 -3.951 1.00 0.00 C ATOM 1110 NE ARG A 71 9.768 -10.855 -4.925 1.00 0.00 N ATOM 1111 CZ ARG A 71 10.812 -11.594 -5.296 1.00 0.00 C ATOM 1112 NH1 ARG A 71 10.960 -12.816 -4.806 1.00 0.00 N ATOM 1113 NH2 ARG A 71 11.696 -11.117 -6.163 1.00 0.00 N ATOM 0 H ARG A 71 8.114 -7.319 -1.581 1.00 0.00 H new ATOM 0 HA ARG A 71 8.555 -9.133 -0.437 1.00 0.00 H new ATOM 0 HB2 ARG A 71 10.531 -9.610 -2.697 1.00 0.00 H new ATOM 0 HB3 ARG A 71 10.035 -10.833 -1.544 1.00 0.00 H new ATOM 0 HG2 ARG A 71 7.675 -10.566 -2.261 1.00 0.00 H new ATOM 0 HG3 ARG A 71 8.153 -9.320 -3.397 1.00 0.00 H new ATOM 0 HD2 ARG A 71 9.115 -12.204 -3.461 1.00 0.00 H new ATOM 0 HD3 ARG A 71 7.842 -11.544 -4.470 1.00 0.00 H new ATOM 0 HE ARG A 71 9.659 -9.931 -5.343 1.00 0.00 H new ATOM 0 HH11 ARG A 71 10.276 -13.188 -4.147 1.00 0.00 H new ATOM 0 HH12 ARG A 71 11.758 -13.385 -5.088 1.00 0.00 H new ATOM 0 HH21 ARG A 71 11.578 -10.180 -6.549 1.00 0.00 H new ATOM 0 HH22 ARG A 71 12.494 -11.687 -6.444 1.00 0.00 H new ATOM 1127 N ASP A 72 11.791 -8.977 -0.431 1.00 0.00 N ATOM 1128 CA ASP A 72 12.928 -8.974 0.494 1.00 0.00 C ATOM 1129 C ASP A 72 13.326 -7.555 0.896 1.00 0.00 C ATOM 1130 O ASP A 72 14.354 -7.340 1.541 1.00 0.00 O ATOM 1131 CB ASP A 72 14.128 -9.732 -0.091 1.00 0.00 C ATOM 1132 CG ASP A 72 14.463 -9.331 -1.511 1.00 0.00 C ATOM 1133 OD1 ASP A 72 15.025 -8.240 -1.713 1.00 0.00 O ATOM 1134 OD2 ASP A 72 14.173 -10.122 -2.434 1.00 0.00 O ATOM 0 H ASP A 72 12.031 -9.204 -1.396 1.00 0.00 H new ATOM 0 HA ASP A 72 12.607 -9.495 1.396 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.999 -9.560 0.541 1.00 0.00 H new ATOM 0 HB3 ASP A 72 13.920 -10.802 -0.064 1.00 0.00 H new ATOM 1139 N GLU A 73 12.487 -6.599 0.534 1.00 0.00 N ATOM 1140 CA GLU A 73 12.639 -5.219 0.951 1.00 0.00 C ATOM 1141 C GLU A 73 12.031 -4.996 2.332 1.00 0.00 C ATOM 1142 O GLU A 73 11.981 -3.867 2.822 1.00 0.00 O ATOM 1143 CB GLU A 73 11.949 -4.320 -0.064 1.00 0.00 C ATOM 1144 CG GLU A 73 12.626 -4.319 -1.418 1.00 0.00 C ATOM 1145 CD GLU A 73 14.096 -3.993 -1.314 1.00 0.00 C ATOM 1146 OE1 GLU A 73 14.421 -2.865 -0.923 1.00 0.00 O ATOM 1147 OE2 GLU A 73 14.931 -4.869 -1.606 1.00 0.00 O ATOM 0 H GLU A 73 11.676 -6.762 -0.062 1.00 0.00 H new ATOM 0 HA GLU A 73 13.701 -4.981 1.006 1.00 0.00 H new ATOM 0 HB2 GLU A 73 10.915 -4.644 -0.182 1.00 0.00 H new ATOM 0 HB3 GLU A 73 11.922 -3.301 0.322 1.00 0.00 H new ATOM 0 HG2 GLU A 73 12.503 -5.296 -1.886 1.00 0.00 H new ATOM 0 HG3 GLU A 73 12.138 -3.592 -2.067 1.00 0.00 H new ATOM 1154 N ASP A 74 11.567 -6.086 2.939 1.00 0.00 N ATOM 1155 CA ASP A 74 10.868 -6.044 4.221 1.00 0.00 C ATOM 1156 C ASP A 74 9.600 -5.230 4.124 1.00 0.00 C ATOM 1157 O ASP A 74 8.594 -5.720 3.642 1.00 0.00 O ATOM 1158 CB ASP A 74 11.753 -5.525 5.360 1.00 0.00 C ATOM 1159 CG ASP A 74 12.605 -6.613 5.974 1.00 0.00 C ATOM 1160 OD1 ASP A 74 12.033 -7.537 6.595 1.00 0.00 O ATOM 1161 OD2 ASP A 74 13.849 -6.537 5.863 1.00 0.00 O ATOM 0 H ASP A 74 11.666 -7.026 2.555 1.00 0.00 H new ATOM 0 HA ASP A 74 10.606 -7.074 4.462 1.00 0.00 H new ATOM 0 HB2 ASP A 74 12.399 -4.733 4.982 1.00 0.00 H new ATOM 0 HB3 ASP A 74 11.124 -5.082 6.132 1.00 0.00 H new ATOM 1166 N PHE A 75 9.659 -4.001 4.586 1.00 0.00 N ATOM 1167 CA PHE A 75 8.522 -3.089 4.510 1.00 0.00 C ATOM 1168 C PHE A 75 8.942 -1.632 4.316 1.00 0.00 C ATOM 1169 O PHE A 75 9.634 -1.057 5.153 1.00 0.00 O ATOM 1170 CB PHE A 75 7.680 -3.202 5.771 1.00 0.00 C ATOM 1171 CG PHE A 75 6.516 -2.259 5.803 1.00 0.00 C ATOM 1172 CD1 PHE A 75 5.621 -2.212 4.748 1.00 0.00 C ATOM 1173 CD2 PHE A 75 6.313 -1.426 6.888 1.00 0.00 C ATOM 1174 CE1 PHE A 75 4.541 -1.358 4.777 1.00 0.00 C ATOM 1175 CE2 PHE A 75 5.236 -0.570 6.923 1.00 0.00 C ATOM 1176 CZ PHE A 75 4.350 -0.537 5.866 1.00 0.00 C ATOM 0 H PHE A 75 10.488 -3.600 5.024 1.00 0.00 H new ATOM 0 HA PHE A 75 7.942 -3.383 3.635 1.00 0.00 H new ATOM 0 HB2 PHE A 75 7.311 -4.224 5.861 1.00 0.00 H new ATOM 0 HB3 PHE A 75 8.313 -3.014 6.638 1.00 0.00 H new ATOM 0 HD1 PHE A 75 5.772 -2.853 3.892 1.00 0.00 H new ATOM 0 HD2 PHE A 75 7.006 -1.447 7.716 1.00 0.00 H new ATOM 0 HE1 PHE A 75 3.847 -1.332 3.950 1.00 0.00 H new ATOM 0 HE2 PHE A 75 5.085 0.075 7.776 1.00 0.00 H new ATOM 0 HZ PHE A 75 3.504 0.134 5.893 1.00 0.00 H new ATOM 1186 N VAL A 76 8.478 -1.048 3.216 1.00 0.00 N ATOM 1187 CA VAL A 76 8.656 0.374 2.925 1.00 0.00 C ATOM 1188 C VAL A 76 7.462 0.908 2.121 1.00 0.00 C ATOM 1189 O VAL A 76 7.381 0.728 0.906 1.00 0.00 O ATOM 1190 CB VAL A 76 9.968 0.662 2.149 1.00 0.00 C ATOM 1191 CG1 VAL A 76 11.148 0.774 3.100 1.00 0.00 C ATOM 1192 CG2 VAL A 76 10.238 -0.417 1.108 1.00 0.00 C ATOM 0 H VAL A 76 7.963 -1.551 2.494 1.00 0.00 H new ATOM 0 HA VAL A 76 8.718 0.885 3.886 1.00 0.00 H new ATOM 0 HB VAL A 76 9.843 1.615 1.635 1.00 0.00 H new ATOM 0 HG11 VAL A 76 12.056 0.976 2.531 1.00 0.00 H new ATOM 0 HG12 VAL A 76 10.972 1.587 3.804 1.00 0.00 H new ATOM 0 HG13 VAL A 76 11.264 -0.161 3.648 1.00 0.00 H new ATOM 0 HG21 VAL A 76 11.164 -0.189 0.580 1.00 0.00 H new ATOM 0 HG22 VAL A 76 10.331 -1.384 1.602 1.00 0.00 H new ATOM 0 HG23 VAL A 76 9.413 -0.451 0.397 1.00 0.00 H new