USER MOD reduce.3.24.130724 H: found=0, std=0, add=616, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 615 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 23 SER OG : rot -1:sc= 0.102 USER MOD Set 1.2: A 91 HIS : no HE2:sc= -0.0843 K(o=0.018,f=-0.53) USER MOD Set 2.1: A 51 THR OG1 : rot -68:sc= 0.759 USER MOD Set 2.2: A 58 MET CE :methyl -133:sc= -0.0298 (180deg=-1.31) USER MOD Set 3.1: A 24 HIS : no HD1:sc=-0.00221 X(o=1.5,f=1.3) USER MOD Set 3.2: A 95 SER OG : rot -33:sc= 1.54 USER MOD Single : A 17 LYS NZ :NH3+ 159:sc= -0.0731 (180deg=-0.564) USER MOD Single : A 19 ASN :FLIP amide:sc= -1.15! F(o=-3.3,f=-1.2!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN :FLIP amide:sc= 0.314 F(o=-1.5,f=0.31) USER MOD Single : A 25 ASN : amide:sc= -1.79! C(o=-1.8!,f=-11!) USER MOD Single : A 33 LYS NZ :NH3+ -127:sc= -1.38 (180deg=-3.66!) USER MOD Single : A 36 LYS NZ :NH3+ -135:sc= 0.265 (180deg=-3.11!) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.365 USER MOD Single : A 42 GLN : amide:sc= -0.176 X(o=-0.18,f=-0.41) USER MOD Single : A 44 LYS NZ :NH3+ 174:sc= 0.273 (180deg=0.184) USER MOD Single : A 45 THR OG1 : rot 74:sc= 0.108 USER MOD Single : A 46 LYS NZ :NH3+ -157:sc= -0.514 (180deg=-2.02!) USER MOD Single : A 54 CYS SG : rot 180:sc= -0.324 USER MOD Single : A 57 THR OG1 : rot 32:sc= 0.716 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 64 LYS NZ :NH3+ -159:sc= -0.112 (180deg=-0.647) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot -74:sc= 0.177! USER MOD Single : A 70 SER OG : rot -146:sc= 0.951 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 MET CE :methyl -173:sc= 0 (180deg=-0.0388) USER MOD Single : A 74 ASN : amide:sc= -2.18! C(o=-2.2!,f=-18!) USER MOD Single : A 75 ASN : amide:sc= -0.0931 K(o=-0.093,f=-2.3!) USER MOD Single : A 78 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 81 TYR OH : rot 180:sc= 0 USER MOD Single : A 82 TYR OH : rot 150:sc= 0 USER MOD Single : A 84 ASN : amide:sc= -3.94! C(o=-3.9!,f=-7.8!) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 197 N ASP A 14 2.256 -14.664 -8.442 1.00 0.00 N ATOM 198 CA ASP A 14 2.982 -13.516 -7.834 1.00 0.00 C ATOM 199 C ASP A 14 1.968 -12.419 -7.512 1.00 0.00 C ATOM 200 O ASP A 14 2.188 -11.256 -7.784 1.00 0.00 O ATOM 201 CB ASP A 14 4.021 -12.981 -8.823 1.00 0.00 C ATOM 202 CG ASP A 14 4.901 -11.936 -8.132 1.00 0.00 C ATOM 203 OD1 ASP A 14 5.682 -12.321 -7.277 1.00 0.00 O ATOM 204 OD2 ASP A 14 4.778 -10.772 -8.470 1.00 0.00 O ATOM 0 HA ASP A 14 3.491 -13.835 -6.925 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.637 -13.799 -9.197 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.522 -12.538 -9.685 1.00 0.00 H new ATOM 209 N PHE A 15 0.844 -12.790 -6.942 1.00 0.00 N ATOM 210 CA PHE A 15 -0.216 -11.787 -6.603 1.00 0.00 C ATOM 211 C PHE A 15 -0.630 -11.966 -5.145 1.00 0.00 C ATOM 212 O PHE A 15 -0.634 -13.062 -4.621 1.00 0.00 O ATOM 213 CB PHE A 15 -1.436 -12.027 -7.494 1.00 0.00 C ATOM 214 CG PHE A 15 -1.031 -11.910 -8.941 1.00 0.00 C ATOM 215 CD1 PHE A 15 -1.081 -10.670 -9.585 1.00 0.00 C ATOM 216 CD2 PHE A 15 -0.600 -13.045 -9.637 1.00 0.00 C ATOM 217 CE1 PHE A 15 -0.703 -10.564 -10.927 1.00 0.00 C ATOM 218 CE2 PHE A 15 -0.221 -12.941 -10.978 1.00 0.00 C ATOM 219 CZ PHE A 15 -0.271 -11.700 -11.624 1.00 0.00 C ATOM 0 H PHE A 15 0.615 -13.753 -6.696 1.00 0.00 H new ATOM 0 HA PHE A 15 0.170 -10.780 -6.759 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.852 -13.016 -7.300 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.216 -11.302 -7.264 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.411 -9.794 -9.046 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.560 -14.002 -9.138 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.744 -9.607 -11.426 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.110 -13.817 -11.516 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.023 -11.618 -12.660 1.00 0.00 H new ATOM 229 N ILE A 16 -0.985 -10.896 -4.484 1.00 0.00 N ATOM 230 CA ILE A 16 -1.408 -10.992 -3.053 1.00 0.00 C ATOM 231 C ILE A 16 -2.628 -10.103 -2.826 1.00 0.00 C ATOM 232 O ILE A 16 -2.840 -9.138 -3.531 1.00 0.00 O ATOM 233 CB ILE A 16 -0.257 -10.543 -2.153 1.00 0.00 C ATOM 234 CG1 ILE A 16 0.178 -9.122 -2.528 1.00 0.00 C ATOM 235 CG2 ILE A 16 0.920 -11.502 -2.332 1.00 0.00 C ATOM 236 CD1 ILE A 16 1.252 -8.649 -1.550 1.00 0.00 C ATOM 0 H ILE A 16 -1.001 -9.954 -4.875 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.668 -12.023 -2.812 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.586 -10.550 -1.114 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.564 -9.105 -3.547 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.678 -8.448 -2.500 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.745 -11.188 -1.693 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.612 -12.511 -2.058 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.243 -11.491 -3.373 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.564 -7.638 -1.813 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.849 -8.652 -0.537 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.110 -9.319 -1.601 1.00 0.00 H new ATOM 248 N LYS A 17 -3.431 -10.421 -1.844 1.00 0.00 N ATOM 249 CA LYS A 17 -4.650 -9.602 -1.558 1.00 0.00 C ATOM 250 C LYS A 17 -4.475 -8.884 -0.217 1.00 0.00 C ATOM 251 O LYS A 17 -4.114 -9.477 0.781 1.00 0.00 O ATOM 252 CB LYS A 17 -5.867 -10.525 -1.513 1.00 0.00 C ATOM 253 CG LYS A 17 -5.677 -11.597 -0.442 1.00 0.00 C ATOM 254 CD LYS A 17 -6.817 -12.605 -0.538 1.00 0.00 C ATOM 255 CE LYS A 17 -6.610 -13.699 0.503 1.00 0.00 C ATOM 256 NZ LYS A 17 -6.647 -13.104 1.869 1.00 0.00 N ATOM 0 H LYS A 17 -3.295 -11.218 -1.223 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.795 -8.856 -2.339 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.765 -9.945 -1.302 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.013 -10.994 -2.486 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.719 -12.099 -0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.661 -11.141 0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.773 -12.107 -0.374 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.851 -13.039 -1.537 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.385 -14.459 0.405 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.654 -14.196 0.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.863 -13.846 2.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.723 -12.681 2.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.382 -12.369 1.908 1.00 0.00 H new ATOM 270 N VAL A 18 -4.711 -7.600 -0.193 1.00 0.00 N ATOM 271 CA VAL A 18 -4.556 -6.823 1.075 1.00 0.00 C ATOM 272 C VAL A 18 -5.677 -5.791 1.170 1.00 0.00 C ATOM 273 O VAL A 18 -6.341 -5.487 0.200 1.00 0.00 O ATOM 274 CB VAL A 18 -3.198 -6.115 1.093 1.00 0.00 C ATOM 275 CG1 VAL A 18 -2.088 -7.161 1.216 1.00 0.00 C ATOM 276 CG2 VAL A 18 -3.008 -5.321 -0.203 1.00 0.00 C ATOM 0 H VAL A 18 -5.006 -7.051 -1.001 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.610 -7.503 1.925 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.157 -5.431 1.941 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.119 -6.663 1.229 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.219 -7.724 2.140 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.134 -7.842 0.366 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.040 -4.820 -0.184 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.048 -6.000 -1.055 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.800 -4.578 -0.294 1.00 0.00 H new ATOM 286 N ASN A 19 -5.894 -5.252 2.336 1.00 0.00 N ATOM 287 CA ASN A 19 -6.974 -4.238 2.512 1.00 0.00 C ATOM 288 C ASN A 19 -6.358 -2.841 2.465 1.00 0.00 C ATOM 289 O ASN A 19 -5.258 -2.629 2.929 1.00 0.00 O ATOM 290 CB ASN A 19 -7.637 -4.456 3.870 1.00 0.00 C ATOM 291 CG ASN A 19 -8.661 -3.352 4.124 1.00 0.00 C ATOM 292 OD1 ASN A 19 -8.574 -2.644 5.215 1.00 0.00 O flip ATOM 293 ND2 ASN A 19 -9.545 -3.130 3.320 1.00 0.00 N flip ATOM 0 H ASN A 19 -5.367 -5.471 3.181 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.716 -4.337 1.719 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.124 -5.431 3.896 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.884 -4.455 4.658 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.610 -3.686 2.467 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.222 -2.388 3.498 1.00 0.00 H new ATOM 300 N VAL A 20 -7.059 -1.885 1.904 1.00 0.00 N ATOM 301 CA VAL A 20 -6.520 -0.488 1.815 1.00 0.00 C ATOM 302 C VAL A 20 -7.492 0.466 2.512 1.00 0.00 C ATOM 303 O VAL A 20 -8.688 0.407 2.309 1.00 0.00 O ATOM 304 CB VAL A 20 -6.377 -0.098 0.341 1.00 0.00 C ATOM 305 CG1 VAL A 20 -6.094 1.404 0.218 1.00 0.00 C ATOM 306 CG2 VAL A 20 -5.217 -0.887 -0.272 1.00 0.00 C ATOM 0 H VAL A 20 -7.987 -2.012 1.501 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.545 -0.431 2.299 1.00 0.00 H new ATOM 0 HB VAL A 20 -7.304 -0.327 -0.185 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.994 1.670 -0.834 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -6.917 1.967 0.658 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.169 1.644 0.742 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.107 -0.616 -1.322 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.296 -0.653 0.261 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.421 -1.955 -0.192 1.00 0.00 H new ATOM 316 N SER A 21 -6.981 1.341 3.340 1.00 0.00 N ATOM 317 CA SER A 21 -7.855 2.310 4.072 1.00 0.00 C ATOM 318 C SER A 21 -7.234 3.702 3.981 1.00 0.00 C ATOM 319 O SER A 21 -6.037 3.842 3.835 1.00 0.00 O ATOM 320 CB SER A 21 -7.951 1.897 5.539 1.00 0.00 C ATOM 321 OG SER A 21 -8.657 2.899 6.261 1.00 0.00 O ATOM 0 H SER A 21 -5.985 1.427 3.543 1.00 0.00 H new ATOM 0 HA SER A 21 -8.851 2.317 3.630 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.464 0.939 5.627 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.954 1.764 5.958 1.00 0.00 H new ATOM 0 HG SER A 21 -8.723 2.638 7.203 1.00 0.00 H new ATOM 327 N ASN A 22 -8.037 4.734 4.052 1.00 0.00 N ATOM 328 CA ASN A 22 -7.497 6.126 3.957 1.00 0.00 C ATOM 329 C ASN A 22 -8.139 7.010 5.028 1.00 0.00 C ATOM 330 O ASN A 22 -9.295 6.859 5.368 1.00 0.00 O ATOM 331 CB ASN A 22 -7.816 6.690 2.573 1.00 0.00 C ATOM 332 CG ASN A 22 -7.397 8.158 2.506 1.00 0.00 C ATOM 333 OD1 ASN A 22 -8.252 9.046 2.078 1.00 0.00 O flip ATOM 334 ND2 ASN A 22 -6.282 8.502 2.849 1.00 0.00 N flip ATOM 0 H ASN A 22 -9.048 4.672 4.172 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.418 6.108 4.112 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.293 6.117 1.807 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.883 6.597 2.369 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.614 7.807 3.183 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.015 9.485 2.802 1.00 0.00 H new ATOM 341 N SER A 23 -7.387 7.933 5.559 1.00 0.00 N ATOM 342 CA SER A 23 -7.926 8.842 6.611 1.00 0.00 C ATOM 343 C SER A 23 -9.104 9.650 6.062 1.00 0.00 C ATOM 344 O SER A 23 -10.089 9.863 6.740 1.00 0.00 O ATOM 345 CB SER A 23 -6.822 9.803 7.041 1.00 0.00 C ATOM 346 OG SER A 23 -5.744 9.058 7.593 1.00 0.00 O ATOM 0 H SER A 23 -6.413 8.099 5.307 1.00 0.00 H new ATOM 0 HA SER A 23 -8.268 8.248 7.459 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.477 10.386 6.187 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.205 10.511 7.776 1.00 0.00 H new ATOM 0 HG SER A 23 -5.970 8.104 7.589 1.00 0.00 H new ATOM 352 N HIS A 24 -9.007 10.125 4.850 1.00 0.00 N ATOM 353 CA HIS A 24 -10.118 10.942 4.273 1.00 0.00 C ATOM 354 C HIS A 24 -11.080 10.054 3.483 1.00 0.00 C ATOM 355 O HIS A 24 -10.692 9.062 2.902 1.00 0.00 O ATOM 356 CB HIS A 24 -9.525 11.999 3.339 1.00 0.00 C ATOM 357 CG HIS A 24 -8.837 13.059 4.156 1.00 0.00 C ATOM 358 ND1 HIS A 24 -7.530 12.925 4.593 1.00 0.00 N ATOM 359 CD2 HIS A 24 -9.269 14.273 4.626 1.00 0.00 C ATOM 360 CE1 HIS A 24 -7.223 14.033 5.294 1.00 0.00 C ATOM 361 NE2 HIS A 24 -8.248 14.887 5.345 1.00 0.00 N ATOM 0 H HIS A 24 -8.207 9.984 4.233 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.667 11.420 5.084 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.816 11.537 2.652 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -10.312 12.446 2.732 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.252 14.689 4.463 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.264 14.209 5.759 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.277 15.794 5.811 1.00 0.00 H new ATOM 369 N ASN A 25 -12.336 10.418 3.459 1.00 0.00 N ATOM 370 CA ASN A 25 -13.355 9.624 2.706 1.00 0.00 C ATOM 371 C ASN A 25 -13.445 8.206 3.272 1.00 0.00 C ATOM 372 O ASN A 25 -12.457 7.605 3.643 1.00 0.00 O ATOM 373 CB ASN A 25 -12.985 9.567 1.220 1.00 0.00 C ATOM 374 CG ASN A 25 -14.155 8.977 0.431 1.00 0.00 C ATOM 375 OD1 ASN A 25 -15.120 8.517 1.008 1.00 0.00 O ATOM 376 ND2 ASN A 25 -14.112 8.970 -0.874 1.00 0.00 N ATOM 0 H ASN A 25 -12.704 11.242 3.935 1.00 0.00 H new ATOM 0 HA ASN A 25 -14.325 10.110 2.814 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.751 10.566 0.853 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.092 8.958 1.079 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -14.888 8.579 -1.408 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.302 9.356 -1.360 1.00 0.00 H new ATOM 383 N ASP A 26 -14.633 7.670 3.334 1.00 0.00 N ATOM 384 CA ASP A 26 -14.817 6.293 3.865 1.00 0.00 C ATOM 385 C ASP A 26 -14.521 5.288 2.753 1.00 0.00 C ATOM 386 O ASP A 26 -14.788 4.109 2.879 1.00 0.00 O ATOM 387 CB ASP A 26 -16.265 6.128 4.333 1.00 0.00 C ATOM 388 CG ASP A 26 -16.507 7.015 5.556 1.00 0.00 C ATOM 389 OD1 ASP A 26 -15.535 7.477 6.131 1.00 0.00 O ATOM 390 OD2 ASP A 26 -17.661 7.220 5.895 1.00 0.00 O ATOM 0 H ASP A 26 -15.491 8.133 3.036 1.00 0.00 H new ATOM 0 HA ASP A 26 -14.141 6.121 4.703 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -16.951 6.400 3.531 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -16.462 5.085 4.581 1.00 0.00 H new ATOM 395 N ALA A 27 -13.975 5.746 1.660 1.00 0.00 N ATOM 396 CA ALA A 27 -13.663 4.819 0.537 1.00 0.00 C ATOM 397 C ALA A 27 -12.666 3.757 1.006 1.00 0.00 C ATOM 398 O ALA A 27 -11.506 4.041 1.219 1.00 0.00 O ATOM 399 CB ALA A 27 -13.046 5.615 -0.616 1.00 0.00 C ATOM 0 H ALA A 27 -13.732 6.723 1.497 1.00 0.00 H new ATOM 0 HA ALA A 27 -14.580 4.333 0.204 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.816 4.941 -1.441 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.752 6.373 -0.953 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -12.130 6.098 -0.276 1.00 0.00 H new ATOM 405 N VAL A 28 -13.111 2.533 1.165 1.00 0.00 N ATOM 406 CA VAL A 28 -12.195 1.434 1.619 1.00 0.00 C ATOM 407 C VAL A 28 -12.271 0.275 0.624 1.00 0.00 C ATOM 408 O VAL A 28 -13.338 -0.137 0.218 1.00 0.00 O ATOM 409 CB VAL A 28 -12.629 0.952 3.007 1.00 0.00 C ATOM 410 CG1 VAL A 28 -11.894 -0.347 3.368 1.00 0.00 C ATOM 411 CG2 VAL A 28 -12.289 2.032 4.036 1.00 0.00 C ATOM 0 H VAL A 28 -14.075 2.245 0.999 1.00 0.00 H new ATOM 0 HA VAL A 28 -11.171 1.803 1.670 1.00 0.00 H new ATOM 0 HB VAL A 28 -13.702 0.762 3.005 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -12.210 -0.681 4.356 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -12.131 -1.116 2.632 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.819 -0.168 3.372 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -12.594 1.698 5.028 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.215 2.215 4.029 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -12.816 2.953 3.785 1.00 0.00 H new ATOM 421 N ALA A 29 -11.141 -0.256 0.233 1.00 0.00 N ATOM 422 CA ALA A 29 -11.132 -1.396 -0.736 1.00 0.00 C ATOM 423 C ALA A 29 -10.891 -2.696 0.031 1.00 0.00 C ATOM 424 O ALA A 29 -10.180 -2.717 1.017 1.00 0.00 O ATOM 425 CB ALA A 29 -10.009 -1.181 -1.751 1.00 0.00 C ATOM 0 H ALA A 29 -10.220 0.052 0.544 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.087 -1.452 -1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -9.997 -2.008 -2.461 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -10.176 -0.246 -2.286 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.052 -1.135 -1.231 1.00 0.00 H new ATOM 431 N PHE A 30 -11.485 -3.781 -0.407 1.00 0.00 N ATOM 432 CA PHE A 30 -11.309 -5.091 0.302 1.00 0.00 C ATOM 433 C PHE A 30 -10.536 -6.071 -0.583 1.00 0.00 C ATOM 434 O PHE A 30 -10.752 -6.152 -1.775 1.00 0.00 O ATOM 435 CB PHE A 30 -12.687 -5.673 0.614 1.00 0.00 C ATOM 436 CG PHE A 30 -13.378 -4.790 1.622 1.00 0.00 C ATOM 437 CD1 PHE A 30 -13.047 -4.888 2.978 1.00 0.00 C ATOM 438 CD2 PHE A 30 -14.351 -3.875 1.203 1.00 0.00 C ATOM 439 CE1 PHE A 30 -13.686 -4.069 3.915 1.00 0.00 C ATOM 440 CE2 PHE A 30 -14.990 -3.056 2.140 1.00 0.00 C ATOM 441 CZ PHE A 30 -14.659 -3.152 3.497 1.00 0.00 C ATOM 0 H PHE A 30 -12.087 -3.816 -1.229 1.00 0.00 H new ATOM 0 HA PHE A 30 -10.750 -4.930 1.224 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -13.282 -5.741 -0.297 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -12.588 -6.685 1.006 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -12.298 -5.596 3.301 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -14.608 -3.801 0.157 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -13.429 -4.144 4.961 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -15.739 -2.349 1.816 1.00 0.00 H new ATOM 0 HZ PHE A 30 -15.153 -2.520 4.220 1.00 0.00 H new ATOM 451 N GLU A 31 -9.647 -6.826 0.014 1.00 0.00 N ATOM 452 CA GLU A 31 -8.837 -7.833 -0.742 1.00 0.00 C ATOM 453 C GLU A 31 -8.475 -7.303 -2.135 1.00 0.00 C ATOM 454 O GLU A 31 -9.017 -7.730 -3.134 1.00 0.00 O ATOM 455 CB GLU A 31 -9.649 -9.130 -0.868 1.00 0.00 C ATOM 456 CG GLU A 31 -10.066 -9.610 0.528 1.00 0.00 C ATOM 457 CD GLU A 31 -8.830 -9.903 1.384 1.00 0.00 C ATOM 458 OE1 GLU A 31 -7.769 -10.098 0.821 1.00 0.00 O ATOM 459 OE2 GLU A 31 -8.972 -9.936 2.596 1.00 0.00 O ATOM 0 H GLU A 31 -9.444 -6.786 1.013 1.00 0.00 H new ATOM 0 HA GLU A 31 -7.910 -8.026 -0.202 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -10.532 -8.961 -1.485 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -9.055 -9.897 -1.365 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.680 -8.850 1.012 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.678 -10.508 0.443 1.00 0.00 H new ATOM 466 N VAL A 32 -7.561 -6.369 -2.207 1.00 0.00 N ATOM 467 CA VAL A 32 -7.161 -5.802 -3.522 1.00 0.00 C ATOM 468 C VAL A 32 -6.053 -6.662 -4.138 1.00 0.00 C ATOM 469 O VAL A 32 -5.021 -6.877 -3.540 1.00 0.00 O ATOM 470 CB VAL A 32 -6.659 -4.373 -3.299 1.00 0.00 C ATOM 471 CG1 VAL A 32 -7.645 -3.638 -2.394 1.00 0.00 C ATOM 472 CG2 VAL A 32 -5.270 -4.384 -2.639 1.00 0.00 C ATOM 0 H VAL A 32 -7.073 -5.975 -1.403 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.011 -5.792 -4.204 1.00 0.00 H new ATOM 0 HB VAL A 32 -6.582 -3.868 -4.262 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -7.297 -2.618 -2.229 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.626 -3.614 -2.869 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.717 -4.156 -1.438 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.930 -3.359 -2.489 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -5.329 -4.892 -1.676 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -4.565 -4.909 -3.284 1.00 0.00 H new ATOM 482 N LYS A 33 -6.257 -7.156 -5.326 1.00 0.00 N ATOM 483 CA LYS A 33 -5.215 -8.007 -5.967 1.00 0.00 C ATOM 484 C LYS A 33 -4.144 -7.117 -6.600 1.00 0.00 C ATOM 485 O LYS A 33 -4.417 -6.356 -7.505 1.00 0.00 O ATOM 486 CB LYS A 33 -5.875 -8.862 -7.050 1.00 0.00 C ATOM 487 CG LYS A 33 -4.924 -9.975 -7.486 1.00 0.00 C ATOM 488 CD LYS A 33 -5.659 -10.922 -8.442 1.00 0.00 C ATOM 489 CE LYS A 33 -6.048 -10.182 -9.730 1.00 0.00 C ATOM 490 NZ LYS A 33 -7.360 -9.501 -9.534 1.00 0.00 N ATOM 0 H LYS A 33 -7.100 -7.008 -5.882 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.750 -8.649 -5.219 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.802 -9.292 -6.671 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.138 -8.241 -7.906 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.049 -9.550 -7.978 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.565 -10.524 -6.616 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.023 -11.774 -8.682 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.552 -11.318 -7.958 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.282 -9.451 -9.988 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.111 -10.885 -10.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.011 -9.776 -10.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.763 -9.781 -8.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.222 -8.470 -9.552 1.00 0.00 H new ATOM 504 N LEU A 34 -2.921 -7.207 -6.135 1.00 0.00 N ATOM 505 CA LEU A 34 -1.824 -6.367 -6.712 1.00 0.00 C ATOM 506 C LEU A 34 -0.564 -7.218 -6.877 1.00 0.00 C ATOM 507 O LEU A 34 -0.212 -8.005 -6.023 1.00 0.00 O ATOM 508 CB LEU A 34 -1.539 -5.188 -5.778 1.00 0.00 C ATOM 509 CG LEU A 34 -2.741 -4.229 -5.772 1.00 0.00 C ATOM 510 CD1 LEU A 34 -2.534 -3.168 -4.686 1.00 0.00 C ATOM 511 CD2 LEU A 34 -2.888 -3.541 -7.147 1.00 0.00 C ATOM 0 H LEU A 34 -2.635 -7.828 -5.378 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.129 -5.986 -7.687 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -1.345 -5.550 -4.768 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.643 -4.661 -6.105 1.00 0.00 H new ATOM 0 HG LEU A 34 -3.649 -4.797 -5.567 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.384 -2.485 -4.678 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.449 -3.654 -3.714 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.621 -2.609 -4.893 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.743 -2.866 -7.126 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.984 -2.975 -7.369 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.041 -4.297 -7.917 1.00 0.00 H new ATOM 523 N ALA A 35 0.108 -7.070 -7.983 1.00 0.00 N ATOM 524 CA ALA A 35 1.337 -7.873 -8.226 1.00 0.00 C ATOM 525 C ALA A 35 2.471 -7.384 -7.315 1.00 0.00 C ATOM 526 O ALA A 35 2.625 -6.205 -7.074 1.00 0.00 O ATOM 527 CB ALA A 35 1.742 -7.721 -9.695 1.00 0.00 C ATOM 0 H ALA A 35 -0.142 -6.425 -8.732 1.00 0.00 H new ATOM 0 HA ALA A 35 1.142 -8.922 -8.004 1.00 0.00 H new ATOM 0 HB1 ALA A 35 2.642 -8.305 -9.887 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.935 -8.079 -10.334 1.00 0.00 H new ATOM 0 HB3 ALA A 35 1.938 -6.671 -9.912 1.00 0.00 H new ATOM 533 N LYS A 36 3.265 -8.290 -6.812 1.00 0.00 N ATOM 534 CA LYS A 36 4.388 -7.898 -5.915 1.00 0.00 C ATOM 535 C LYS A 36 5.507 -7.254 -6.734 1.00 0.00 C ATOM 536 O LYS A 36 6.411 -6.641 -6.196 1.00 0.00 O ATOM 537 CB LYS A 36 4.925 -9.147 -5.225 1.00 0.00 C ATOM 538 CG LYS A 36 3.831 -9.738 -4.339 1.00 0.00 C ATOM 539 CD LYS A 36 4.382 -10.960 -3.602 1.00 0.00 C ATOM 540 CE LYS A 36 4.753 -12.073 -4.602 1.00 0.00 C ATOM 541 NZ LYS A 36 6.200 -11.963 -4.941 1.00 0.00 N ATOM 0 H LYS A 36 3.183 -9.292 -6.986 1.00 0.00 H new ATOM 0 HA LYS A 36 4.031 -7.183 -5.174 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.244 -9.879 -5.967 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.801 -8.898 -4.626 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.485 -8.993 -3.623 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.970 -10.022 -4.945 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.260 -10.677 -3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.640 -11.331 -2.895 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.541 -13.051 -4.171 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.148 -11.985 -5.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.324 -12.063 -5.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.558 -11.035 -4.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.729 -12.714 -4.454 1.00 0.00 H new ATOM 555 N ASP A 37 5.458 -7.391 -8.030 1.00 0.00 N ATOM 556 CA ASP A 37 6.519 -6.796 -8.890 1.00 0.00 C ATOM 557 C ASP A 37 6.264 -5.295 -9.047 1.00 0.00 C ATOM 558 O ASP A 37 7.017 -4.595 -9.695 1.00 0.00 O ATOM 559 CB ASP A 37 6.486 -7.462 -10.270 1.00 0.00 C ATOM 560 CG ASP A 37 6.933 -8.920 -10.148 1.00 0.00 C ATOM 561 OD1 ASP A 37 7.481 -9.269 -9.115 1.00 0.00 O ATOM 562 OD2 ASP A 37 6.719 -9.666 -11.091 1.00 0.00 O ATOM 0 H ASP A 37 4.725 -7.892 -8.533 1.00 0.00 H new ATOM 0 HA ASP A 37 7.494 -6.955 -8.429 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.479 -7.413 -10.684 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.140 -6.927 -10.959 1.00 0.00 H new ATOM 567 N LEU A 38 5.207 -4.794 -8.465 1.00 0.00 N ATOM 568 CA LEU A 38 4.908 -3.336 -8.592 1.00 0.00 C ATOM 569 C LEU A 38 5.775 -2.534 -7.620 1.00 0.00 C ATOM 570 O LEU A 38 6.028 -2.949 -6.509 1.00 0.00 O ATOM 571 CB LEU A 38 3.433 -3.092 -8.268 1.00 0.00 C ATOM 572 CG LEU A 38 2.545 -3.817 -9.285 1.00 0.00 C ATOM 573 CD1 LEU A 38 1.078 -3.652 -8.874 1.00 0.00 C ATOM 574 CD2 LEU A 38 2.758 -3.233 -10.696 1.00 0.00 C ATOM 0 H LEU A 38 4.539 -5.328 -7.909 1.00 0.00 H new ATOM 0 HA LEU A 38 5.124 -3.016 -9.612 1.00 0.00 H new ATOM 0 HB2 LEU A 38 3.210 -3.446 -7.261 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.221 -2.023 -8.285 1.00 0.00 H new ATOM 0 HG LEU A 38 2.809 -4.874 -9.303 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.439 -4.165 -9.593 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.927 -4.081 -7.883 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.823 -2.592 -8.853 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.120 -3.758 -11.407 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.503 -2.173 -10.694 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.802 -3.354 -10.986 1.00 0.00 H new ATOM 586 N THR A 39 6.226 -1.379 -8.031 1.00 0.00 N ATOM 587 CA THR A 39 7.070 -0.537 -7.134 1.00 0.00 C ATOM 588 C THR A 39 6.172 0.342 -6.261 1.00 0.00 C ATOM 589 O THR A 39 4.985 0.447 -6.484 1.00 0.00 O ATOM 590 CB THR A 39 7.979 0.357 -7.980 1.00 0.00 C ATOM 591 OG1 THR A 39 7.223 1.445 -8.491 1.00 0.00 O ATOM 592 CG2 THR A 39 8.563 -0.452 -9.137 1.00 0.00 C ATOM 0 H THR A 39 6.046 -0.981 -8.953 1.00 0.00 H new ATOM 0 HA THR A 39 7.677 -1.183 -6.500 1.00 0.00 H new ATOM 0 HB THR A 39 8.793 0.737 -7.363 1.00 0.00 H new ATOM 0 HG1 THR A 39 7.803 2.021 -9.032 1.00 0.00 H new ATOM 0 HG21 THR A 39 9.210 0.187 -9.738 1.00 0.00 H new ATOM 0 HG22 THR A 39 9.143 -1.286 -8.742 1.00 0.00 H new ATOM 0 HG23 THR A 39 7.753 -0.835 -9.758 1.00 0.00 H new ATOM 600 N VAL A 40 6.735 0.983 -5.275 1.00 0.00 N ATOM 601 CA VAL A 40 5.925 1.865 -4.391 1.00 0.00 C ATOM 602 C VAL A 40 5.353 3.021 -5.219 1.00 0.00 C ATOM 603 O VAL A 40 4.202 3.385 -5.083 1.00 0.00 O ATOM 604 CB VAL A 40 6.820 2.419 -3.282 1.00 0.00 C ATOM 605 CG1 VAL A 40 6.055 3.463 -2.471 1.00 0.00 C ATOM 606 CG2 VAL A 40 7.256 1.275 -2.362 1.00 0.00 C ATOM 0 H VAL A 40 7.727 0.933 -5.043 1.00 0.00 H new ATOM 0 HA VAL A 40 5.106 1.298 -3.948 1.00 0.00 H new ATOM 0 HB VAL A 40 7.699 2.886 -3.727 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.698 3.854 -1.682 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.747 4.278 -3.126 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.173 3.003 -2.025 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.894 1.668 -1.571 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.376 0.808 -1.920 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.809 0.534 -2.940 1.00 0.00 H new ATOM 616 N ALA A 41 6.148 3.603 -6.079 1.00 0.00 N ATOM 617 CA ALA A 41 5.647 4.732 -6.912 1.00 0.00 C ATOM 618 C ALA A 41 4.431 4.269 -7.713 1.00 0.00 C ATOM 619 O ALA A 41 3.456 4.981 -7.849 1.00 0.00 O ATOM 620 CB ALA A 41 6.749 5.174 -7.875 1.00 0.00 C ATOM 0 H ALA A 41 7.122 3.344 -6.239 1.00 0.00 H new ATOM 0 HA ALA A 41 5.365 5.566 -6.269 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.387 6.000 -8.487 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.621 5.498 -7.306 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.026 4.339 -8.519 1.00 0.00 H new ATOM 626 N GLN A 42 4.477 3.075 -8.235 1.00 0.00 N ATOM 627 CA GLN A 42 3.324 2.554 -9.017 1.00 0.00 C ATOM 628 C GLN A 42 2.114 2.403 -8.093 1.00 0.00 C ATOM 629 O GLN A 42 0.993 2.682 -8.467 1.00 0.00 O ATOM 630 CB GLN A 42 3.689 1.187 -9.598 1.00 0.00 C ATOM 631 CG GLN A 42 4.813 1.342 -10.624 1.00 0.00 C ATOM 632 CD GLN A 42 4.300 2.116 -11.838 1.00 0.00 C ATOM 633 OE1 GLN A 42 3.270 1.784 -12.393 1.00 0.00 O ATOM 634 NE2 GLN A 42 4.981 3.135 -12.281 1.00 0.00 N ATOM 0 H GLN A 42 5.268 2.436 -8.153 1.00 0.00 H new ATOM 0 HA GLN A 42 3.084 3.246 -9.825 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.003 0.515 -8.800 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.815 0.737 -10.068 1.00 0.00 H new ATOM 0 HG2 GLN A 42 5.657 1.867 -10.176 1.00 0.00 H new ATOM 0 HG3 GLN A 42 5.175 0.361 -10.932 1.00 0.00 H new ATOM 0 HE21 GLN A 42 5.845 3.413 -11.815 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.650 3.655 -13.094 1.00 0.00 H new ATOM 643 N LEU A 43 2.336 1.954 -6.886 1.00 0.00 N ATOM 644 CA LEU A 43 1.206 1.775 -5.933 1.00 0.00 C ATOM 645 C LEU A 43 0.562 3.133 -5.647 1.00 0.00 C ATOM 646 O LEU A 43 -0.644 3.258 -5.587 1.00 0.00 O ATOM 647 CB LEU A 43 1.733 1.161 -4.633 1.00 0.00 C ATOM 648 CG LEU A 43 0.576 0.876 -3.666 1.00 0.00 C ATOM 649 CD1 LEU A 43 -0.380 -0.175 -4.265 1.00 0.00 C ATOM 650 CD2 LEU A 43 1.154 0.358 -2.345 1.00 0.00 C ATOM 0 H LEU A 43 3.254 1.703 -6.520 1.00 0.00 H new ATOM 0 HA LEU A 43 0.459 1.110 -6.367 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.269 0.237 -4.851 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.446 1.840 -4.166 1.00 0.00 H new ATOM 0 HG LEU A 43 0.014 1.794 -3.494 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.195 -0.366 -3.567 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.787 0.197 -5.205 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.165 -1.101 -4.448 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.341 0.151 -1.648 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.716 -0.558 -2.528 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.816 1.111 -1.917 1.00 0.00 H new ATOM 662 N LYS A 44 1.357 4.157 -5.480 1.00 0.00 N ATOM 663 CA LYS A 44 0.788 5.506 -5.207 1.00 0.00 C ATOM 664 C LYS A 44 -0.092 5.935 -6.381 1.00 0.00 C ATOM 665 O LYS A 44 -1.131 6.539 -6.205 1.00 0.00 O ATOM 666 CB LYS A 44 1.924 6.517 -5.022 1.00 0.00 C ATOM 667 CG LYS A 44 2.621 6.274 -3.681 1.00 0.00 C ATOM 668 CD LYS A 44 3.756 7.286 -3.509 1.00 0.00 C ATOM 669 CE LYS A 44 4.428 7.080 -2.150 1.00 0.00 C ATOM 670 NZ LYS A 44 3.476 7.459 -1.068 1.00 0.00 N ATOM 0 H LYS A 44 2.375 4.116 -5.521 1.00 0.00 H new ATOM 0 HA LYS A 44 0.188 5.468 -4.298 1.00 0.00 H new ATOM 0 HB2 LYS A 44 2.642 6.425 -5.837 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.529 7.532 -5.058 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.906 6.370 -2.864 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.015 5.258 -3.642 1.00 0.00 H new ATOM 0 HD2 LYS A 44 4.487 7.167 -4.309 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.366 8.301 -3.583 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.731 6.039 -2.035 1.00 0.00 H new ATOM 0 HE3 LYS A 44 5.332 7.685 -2.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.891 7.225 -0.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.287 8.481 -1.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.585 6.936 -1.190 1.00 0.00 H new ATOM 684 N THR A 45 0.318 5.634 -7.579 1.00 0.00 N ATOM 685 CA THR A 45 -0.488 6.026 -8.767 1.00 0.00 C ATOM 686 C THR A 45 -1.876 5.382 -8.691 1.00 0.00 C ATOM 687 O THR A 45 -2.885 6.034 -8.884 1.00 0.00 O ATOM 688 CB THR A 45 0.237 5.541 -10.023 1.00 0.00 C ATOM 689 OG1 THR A 45 1.511 6.165 -10.097 1.00 0.00 O ATOM 690 CG2 THR A 45 -0.581 5.889 -11.265 1.00 0.00 C ATOM 0 H THR A 45 1.180 5.131 -7.788 1.00 0.00 H new ATOM 0 HA THR A 45 -0.607 7.109 -8.796 1.00 0.00 H new ATOM 0 HB THR A 45 0.361 4.459 -9.975 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.111 5.762 -9.435 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.057 5.540 -12.155 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.556 5.406 -11.205 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.714 6.969 -11.322 1.00 0.00 H new ATOM 698 N LYS A 46 -1.943 4.110 -8.407 1.00 0.00 N ATOM 699 CA LYS A 46 -3.273 3.442 -8.319 1.00 0.00 C ATOM 700 C LYS A 46 -4.067 4.046 -7.159 1.00 0.00 C ATOM 701 O LYS A 46 -5.248 4.307 -7.268 1.00 0.00 O ATOM 702 CB LYS A 46 -3.083 1.940 -8.085 1.00 0.00 C ATOM 703 CG LYS A 46 -2.471 1.298 -9.332 1.00 0.00 C ATOM 704 CD LYS A 46 -2.293 -0.205 -9.098 1.00 0.00 C ATOM 705 CE LYS A 46 -1.694 -0.850 -10.350 1.00 0.00 C ATOM 706 NZ LYS A 46 -1.506 -2.310 -10.119 1.00 0.00 N ATOM 0 H LYS A 46 -1.139 3.507 -8.233 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.817 3.593 -9.251 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.435 1.775 -7.224 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.041 1.473 -7.857 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -3.115 1.469 -10.195 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.509 1.758 -9.556 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.641 -0.376 -8.241 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.254 -0.664 -8.864 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.351 -0.688 -11.204 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.739 -0.384 -10.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.775 -2.672 -10.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.210 -2.470 -9.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.402 -2.808 -10.296 1.00 0.00 H new ATOM 720 N LEU A 47 -3.422 4.277 -6.049 1.00 0.00 N ATOM 721 CA LEU A 47 -4.124 4.871 -4.879 1.00 0.00 C ATOM 722 C LEU A 47 -4.606 6.272 -5.254 1.00 0.00 C ATOM 723 O LEU A 47 -5.685 6.691 -4.887 1.00 0.00 O ATOM 724 CB LEU A 47 -3.152 4.951 -3.699 1.00 0.00 C ATOM 725 CG LEU A 47 -2.804 3.535 -3.208 1.00 0.00 C ATOM 726 CD1 LEU A 47 -1.612 3.618 -2.253 1.00 0.00 C ATOM 727 CD2 LEU A 47 -4.005 2.902 -2.475 1.00 0.00 C ATOM 0 H LEU A 47 -2.432 4.078 -5.902 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.979 4.256 -4.597 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.244 5.474 -4.000 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.598 5.527 -2.888 1.00 0.00 H new ATOM 0 HG LEU A 47 -2.556 2.913 -4.068 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -1.358 2.618 -1.900 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.756 4.046 -2.775 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.871 4.249 -1.402 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.738 1.901 -2.136 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.272 3.517 -1.616 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -4.855 2.840 -3.155 1.00 0.00 H new ATOM 739 N GLU A 48 -3.813 6.996 -5.993 1.00 0.00 N ATOM 740 CA GLU A 48 -4.216 8.367 -6.406 1.00 0.00 C ATOM 741 C GLU A 48 -5.584 8.303 -7.088 1.00 0.00 C ATOM 742 O GLU A 48 -6.459 9.103 -6.821 1.00 0.00 O ATOM 743 CB GLU A 48 -3.169 8.906 -7.382 1.00 0.00 C ATOM 744 CG GLU A 48 -3.505 10.338 -7.787 1.00 0.00 C ATOM 745 CD GLU A 48 -2.423 10.852 -8.737 1.00 0.00 C ATOM 746 OE1 GLU A 48 -1.631 10.042 -9.194 1.00 0.00 O ATOM 747 OE2 GLU A 48 -2.401 12.044 -8.993 1.00 0.00 O ATOM 0 H GLU A 48 -2.899 6.695 -6.330 1.00 0.00 H new ATOM 0 HA GLU A 48 -4.282 9.024 -5.539 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.182 8.874 -6.920 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.127 8.271 -8.267 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.480 10.373 -8.272 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.565 10.975 -6.904 1.00 0.00 H new ATOM 754 N ILE A 49 -5.783 7.354 -7.962 1.00 0.00 N ATOM 755 CA ILE A 49 -7.099 7.243 -8.651 1.00 0.00 C ATOM 756 C ILE A 49 -8.184 6.835 -7.644 1.00 0.00 C ATOM 757 O ILE A 49 -9.274 7.368 -7.648 1.00 0.00 O ATOM 758 CB ILE A 49 -7.007 6.170 -9.742 1.00 0.00 C ATOM 759 CG1 ILE A 49 -5.803 6.455 -10.650 1.00 0.00 C ATOM 760 CG2 ILE A 49 -8.290 6.161 -10.578 1.00 0.00 C ATOM 761 CD1 ILE A 49 -5.849 7.894 -11.172 1.00 0.00 C ATOM 0 H ILE A 49 -5.092 6.652 -8.228 1.00 0.00 H new ATOM 0 HA ILE A 49 -7.355 8.207 -9.091 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.881 5.195 -9.270 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.878 6.292 -10.097 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -5.800 5.758 -11.488 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.216 5.396 -11.351 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -9.142 5.945 -9.934 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -8.427 7.136 -11.045 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.987 8.076 -11.814 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.765 8.045 -11.743 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.828 8.587 -10.331 1.00 0.00 H new ATOM 773 N LEU A 50 -7.900 5.882 -6.790 1.00 0.00 N ATOM 774 CA LEU A 50 -8.929 5.426 -5.804 1.00 0.00 C ATOM 775 C LEU A 50 -9.265 6.532 -4.803 1.00 0.00 C ATOM 776 O LEU A 50 -10.413 6.741 -4.469 1.00 0.00 O ATOM 777 CB LEU A 50 -8.407 4.199 -5.043 1.00 0.00 C ATOM 778 CG LEU A 50 -9.435 3.744 -3.989 1.00 0.00 C ATOM 779 CD1 LEU A 50 -10.794 3.450 -4.652 1.00 0.00 C ATOM 780 CD2 LEU A 50 -8.914 2.481 -3.297 1.00 0.00 C ATOM 0 H LEU A 50 -7.002 5.401 -6.733 1.00 0.00 H new ATOM 0 HA LEU A 50 -9.834 5.170 -6.354 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.209 3.386 -5.742 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -7.461 4.439 -4.558 1.00 0.00 H new ATOM 0 HG LEU A 50 -9.573 4.540 -3.257 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -11.508 3.130 -3.893 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -11.163 4.352 -5.140 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -10.674 2.660 -5.393 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -9.636 2.152 -2.549 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -8.773 1.693 -4.037 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.962 2.698 -2.812 1.00 0.00 H new ATOM 792 N THR A 51 -8.282 7.228 -4.296 1.00 0.00 N ATOM 793 CA THR A 51 -8.564 8.296 -3.293 1.00 0.00 C ATOM 794 C THR A 51 -8.709 9.645 -3.996 1.00 0.00 C ATOM 795 O THR A 51 -9.206 10.598 -3.429 1.00 0.00 O ATOM 796 CB THR A 51 -7.406 8.353 -2.290 1.00 0.00 C ATOM 797 OG1 THR A 51 -6.234 8.798 -2.956 1.00 0.00 O ATOM 798 CG2 THR A 51 -7.158 6.959 -1.702 1.00 0.00 C ATOM 0 H THR A 51 -7.298 7.103 -4.533 1.00 0.00 H new ATOM 0 HA THR A 51 -9.494 8.073 -2.770 1.00 0.00 H new ATOM 0 HB THR A 51 -7.659 9.042 -1.484 1.00 0.00 H new ATOM 0 HG1 THR A 51 -5.936 8.111 -3.588 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.334 7.006 -0.990 1.00 0.00 H new ATOM 0 HG22 THR A 51 -8.058 6.613 -1.193 1.00 0.00 H new ATOM 0 HG23 THR A 51 -6.905 6.265 -2.504 1.00 0.00 H new ATOM 806 N GLY A 52 -8.288 9.737 -5.228 1.00 0.00 N ATOM 807 CA GLY A 52 -8.418 11.027 -5.958 1.00 0.00 C ATOM 808 C GLY A 52 -7.515 12.073 -5.300 1.00 0.00 C ATOM 809 O GLY A 52 -7.474 13.216 -5.708 1.00 0.00 O ATOM 0 H GLY A 52 -7.861 8.977 -5.758 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -8.140 10.896 -7.004 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -9.455 11.364 -5.943 1.00 0.00 H new ATOM 813 N GLY A 53 -6.808 11.692 -4.270 1.00 0.00 N ATOM 814 CA GLY A 53 -5.924 12.664 -3.558 1.00 0.00 C ATOM 815 C GLY A 53 -4.675 12.974 -4.387 1.00 0.00 C ATOM 816 O GLY A 53 -4.542 12.553 -5.517 1.00 0.00 O ATOM 0 H GLY A 53 -6.804 10.746 -3.889 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.473 13.585 -3.362 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -5.631 12.255 -2.591 1.00 0.00 H new ATOM 820 N CYS A 54 -3.764 13.727 -3.825 1.00 0.00 N ATOM 821 CA CYS A 54 -2.512 14.093 -4.557 1.00 0.00 C ATOM 822 C CYS A 54 -1.391 13.121 -4.173 1.00 0.00 C ATOM 823 O CYS A 54 -1.069 12.952 -3.016 1.00 0.00 O ATOM 824 CB CYS A 54 -2.114 15.519 -4.164 1.00 0.00 C ATOM 825 SG CYS A 54 -0.416 15.858 -4.694 1.00 0.00 S ATOM 0 H CYS A 54 -3.834 14.108 -2.881 1.00 0.00 H new ATOM 0 HA CYS A 54 -2.678 14.037 -5.633 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.796 16.235 -4.622 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -2.198 15.644 -3.085 1.00 0.00 H new ATOM 0 HG CYS A 54 -0.090 17.071 -4.357 1.00 0.00 H new ATOM 831 N ALA A 55 -0.794 12.484 -5.142 1.00 0.00 N ATOM 832 CA ALA A 55 0.304 11.521 -4.853 1.00 0.00 C ATOM 833 C ALA A 55 1.565 12.275 -4.420 1.00 0.00 C ATOM 834 O ALA A 55 2.502 11.693 -3.911 1.00 0.00 O ATOM 835 CB ALA A 55 0.600 10.721 -6.121 1.00 0.00 C ATOM 0 H ALA A 55 -1.022 12.591 -6.130 1.00 0.00 H new ATOM 0 HA ALA A 55 0.000 10.852 -4.048 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.403 10.011 -5.924 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -0.295 10.180 -6.427 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.904 11.401 -6.917 1.00 0.00 H new ATOM 841 N GLY A 56 1.605 13.564 -4.624 1.00 0.00 N ATOM 842 CA GLY A 56 2.817 14.339 -4.231 1.00 0.00 C ATOM 843 C GLY A 56 2.853 14.516 -2.712 1.00 0.00 C ATOM 844 O GLY A 56 3.804 15.034 -2.162 1.00 0.00 O ATOM 0 H GLY A 56 0.854 14.112 -5.044 1.00 0.00 H new ATOM 0 HA2 GLY A 56 3.715 13.821 -4.567 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.810 15.314 -4.719 1.00 0.00 H new ATOM 848 N THR A 57 1.823 14.090 -2.028 1.00 0.00 N ATOM 849 CA THR A 57 1.788 14.227 -0.539 1.00 0.00 C ATOM 850 C THR A 57 1.169 12.963 0.058 1.00 0.00 C ATOM 851 O THR A 57 0.897 12.891 1.241 1.00 0.00 O ATOM 852 CB THR A 57 0.934 15.444 -0.150 1.00 0.00 C ATOM 853 OG1 THR A 57 0.268 15.188 1.078 1.00 0.00 O ATOM 854 CG2 THR A 57 -0.106 15.711 -1.240 1.00 0.00 C ATOM 0 H THR A 57 0.999 13.650 -2.438 1.00 0.00 H new ATOM 0 HA THR A 57 2.800 14.364 -0.159 1.00 0.00 H new ATOM 0 HB THR A 57 1.581 16.314 -0.040 1.00 0.00 H new ATOM 0 HG1 THR A 57 0.828 14.612 1.640 1.00 0.00 H new ATOM 0 HG21 THR A 57 -0.711 16.574 -0.962 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.400 15.911 -2.185 1.00 0.00 H new ATOM 0 HG23 THR A 57 -0.749 14.838 -1.351 1.00 0.00 H new ATOM 862 N MET A 58 0.933 11.964 -0.749 1.00 0.00 N ATOM 863 CA MET A 58 0.318 10.710 -0.224 1.00 0.00 C ATOM 864 C MET A 58 1.375 9.874 0.500 1.00 0.00 C ATOM 865 O MET A 58 2.481 9.704 0.026 1.00 0.00 O ATOM 866 CB MET A 58 -0.260 9.898 -1.385 1.00 0.00 C ATOM 867 CG MET A 58 -1.050 8.705 -0.843 1.00 0.00 C ATOM 868 SD MET A 58 -1.474 7.585 -2.202 1.00 0.00 S ATOM 869 CE MET A 58 -2.693 8.641 -3.022 1.00 0.00 C ATOM 0 H MET A 58 1.139 11.961 -1.748 1.00 0.00 H new ATOM 0 HA MET A 58 -0.477 10.970 0.475 1.00 0.00 H new ATOM 0 HB2 MET A 58 -0.908 10.528 -1.994 1.00 0.00 H new ATOM 0 HB3 MET A 58 0.545 9.549 -2.032 1.00 0.00 H new ATOM 0 HG2 MET A 58 -0.461 8.176 -0.094 1.00 0.00 H new ATOM 0 HG3 MET A 58 -1.957 9.052 -0.348 1.00 0.00 H new ATOM 0 HE1 MET A 58 -3.583 8.057 -3.254 1.00 0.00 H new ATOM 0 HE2 MET A 58 -2.962 9.466 -2.362 1.00 0.00 H new ATOM 0 HE3 MET A 58 -2.269 9.038 -3.944 1.00 0.00 H new ATOM 879 N LYS A 59 1.029 9.341 1.644 1.00 0.00 N ATOM 880 CA LYS A 59 1.984 8.496 2.428 1.00 0.00 C ATOM 881 C LYS A 59 1.432 7.073 2.535 1.00 0.00 C ATOM 882 O LYS A 59 0.240 6.868 2.618 1.00 0.00 O ATOM 883 CB LYS A 59 2.129 9.085 3.827 1.00 0.00 C ATOM 884 CG LYS A 59 2.874 10.414 3.737 1.00 0.00 C ATOM 885 CD LYS A 59 2.898 11.094 5.109 1.00 0.00 C ATOM 886 CE LYS A 59 3.741 10.274 6.091 1.00 0.00 C ATOM 887 NZ LYS A 59 4.136 11.135 7.239 1.00 0.00 N ATOM 0 H LYS A 59 0.112 9.457 2.075 1.00 0.00 H new ATOM 0 HA LYS A 59 2.954 8.474 1.931 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.147 9.235 4.275 1.00 0.00 H new ATOM 0 HB3 LYS A 59 2.671 8.393 4.471 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.893 10.247 3.387 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.389 11.064 3.008 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.309 12.100 5.017 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.882 11.198 5.489 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.173 9.414 6.445 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.628 9.886 5.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.709 10.581 7.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.693 11.942 6.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.283 11.484 7.721 1.00 0.00 H new ATOM 901 N VAL A 60 2.297 6.088 2.535 1.00 0.00 N ATOM 902 CA VAL A 60 1.845 4.662 2.637 1.00 0.00 C ATOM 903 C VAL A 60 2.414 4.055 3.919 1.00 0.00 C ATOM 904 O VAL A 60 3.580 4.207 4.219 1.00 0.00 O ATOM 905 CB VAL A 60 2.369 3.882 1.426 1.00 0.00 C ATOM 906 CG1 VAL A 60 2.164 2.378 1.643 1.00 0.00 C ATOM 907 CG2 VAL A 60 1.608 4.326 0.176 1.00 0.00 C ATOM 0 H VAL A 60 3.307 6.211 2.468 1.00 0.00 H new ATOM 0 HA VAL A 60 0.756 4.614 2.658 1.00 0.00 H new ATOM 0 HB VAL A 60 3.433 4.081 1.301 1.00 0.00 H new ATOM 0 HG11 VAL A 60 2.539 1.831 0.778 1.00 0.00 H new ATOM 0 HG12 VAL A 60 2.705 2.062 2.535 1.00 0.00 H new ATOM 0 HG13 VAL A 60 1.102 2.170 1.771 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.976 3.775 -0.689 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.544 4.127 0.308 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.760 5.394 0.017 1.00 0.00 H new ATOM 917 N GLN A 61 1.600 3.371 4.683 1.00 0.00 N ATOM 918 CA GLN A 61 2.088 2.752 5.954 1.00 0.00 C ATOM 919 C GLN A 61 1.604 1.306 6.039 1.00 0.00 C ATOM 920 O GLN A 61 0.484 0.993 5.694 1.00 0.00 O ATOM 921 CB GLN A 61 1.541 3.546 7.139 1.00 0.00 C ATOM 922 CG GLN A 61 2.229 4.908 7.186 1.00 0.00 C ATOM 923 CD GLN A 61 1.681 5.719 8.358 1.00 0.00 C ATOM 924 OE1 GLN A 61 0.853 5.242 9.108 1.00 0.00 O ATOM 925 NE2 GLN A 61 2.119 6.932 8.553 1.00 0.00 N ATOM 0 H GLN A 61 0.613 3.214 4.480 1.00 0.00 H new ATOM 0 HA GLN A 61 3.178 2.766 5.974 1.00 0.00 H new ATOM 0 HB2 GLN A 61 0.463 3.672 7.042 1.00 0.00 H new ATOM 0 HB3 GLN A 61 1.716 3.004 8.068 1.00 0.00 H new ATOM 0 HG2 GLN A 61 3.306 4.779 7.292 1.00 0.00 H new ATOM 0 HG3 GLN A 61 2.063 5.443 6.251 1.00 0.00 H new ATOM 0 HE21 GLN A 61 2.814 7.331 7.922 1.00 0.00 H new ATOM 0 HE22 GLN A 61 1.766 7.482 9.336 1.00 0.00 H new ATOM 934 N VAL A 62 2.447 0.419 6.492 1.00 0.00 N ATOM 935 CA VAL A 62 2.051 -1.015 6.600 1.00 0.00 C ATOM 936 C VAL A 62 1.580 -1.300 8.023 1.00 0.00 C ATOM 937 O VAL A 62 2.237 -0.949 8.980 1.00 0.00 O ATOM 938 CB VAL A 62 3.262 -1.893 6.288 1.00 0.00 C ATOM 939 CG1 VAL A 62 2.876 -3.368 6.410 1.00 0.00 C ATOM 940 CG2 VAL A 62 3.739 -1.603 4.865 1.00 0.00 C ATOM 0 H VAL A 62 3.399 0.627 6.794 1.00 0.00 H new ATOM 0 HA VAL A 62 1.247 -1.230 5.896 1.00 0.00 H new ATOM 0 HB VAL A 62 4.063 -1.675 6.995 1.00 0.00 H new ATOM 0 HG11 VAL A 62 3.742 -3.991 6.187 1.00 0.00 H new ATOM 0 HG12 VAL A 62 2.534 -3.572 7.425 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.076 -3.594 5.706 1.00 0.00 H new ATOM 0 HG21 VAL A 62 4.603 -2.227 4.637 1.00 0.00 H new ATOM 0 HG22 VAL A 62 2.937 -1.823 4.161 1.00 0.00 H new ATOM 0 HG23 VAL A 62 4.018 -0.553 4.782 1.00 0.00 H new ATOM 950 N PHE A 63 0.446 -1.938 8.169 1.00 0.00 N ATOM 951 CA PHE A 63 -0.079 -2.261 9.532 1.00 0.00 C ATOM 952 C PHE A 63 -0.444 -3.741 9.594 1.00 0.00 C ATOM 953 O PHE A 63 -0.973 -4.301 8.654 1.00 0.00 O ATOM 954 CB PHE A 63 -1.328 -1.413 9.812 1.00 0.00 C ATOM 955 CG PHE A 63 -0.910 -0.026 10.234 1.00 0.00 C ATOM 956 CD1 PHE A 63 -0.480 0.192 11.547 1.00 0.00 C ATOM 957 CD2 PHE A 63 -0.947 1.035 9.322 1.00 0.00 C ATOM 958 CE1 PHE A 63 -0.086 1.470 11.951 1.00 0.00 C ATOM 959 CE2 PHE A 63 -0.555 2.316 9.728 1.00 0.00 C ATOM 960 CZ PHE A 63 -0.123 2.533 11.043 1.00 0.00 C ATOM 0 H PHE A 63 -0.143 -2.251 7.397 1.00 0.00 H new ATOM 0 HA PHE A 63 0.683 -2.042 10.280 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -1.952 -1.361 8.920 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -1.928 -1.877 10.595 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -0.453 -0.628 12.249 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -1.277 0.866 8.308 1.00 0.00 H new ATOM 0 HE1 PHE A 63 0.247 1.637 12.965 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -0.586 3.137 9.027 1.00 0.00 H new ATOM 0 HZ PHE A 63 0.181 3.521 11.355 1.00 0.00 H new ATOM 970 N LYS A 64 -0.170 -4.374 10.705 1.00 0.00 N ATOM 971 CA LYS A 64 -0.500 -5.821 10.862 1.00 0.00 C ATOM 972 C LYS A 64 -1.249 -6.004 12.182 1.00 0.00 C ATOM 973 O LYS A 64 -0.677 -6.365 13.189 1.00 0.00 O ATOM 974 CB LYS A 64 0.792 -6.640 10.882 1.00 0.00 C ATOM 975 CG LYS A 64 0.450 -8.129 10.849 1.00 0.00 C ATOM 976 CD LYS A 64 1.734 -8.948 10.713 1.00 0.00 C ATOM 977 CE LYS A 64 1.381 -10.436 10.645 1.00 0.00 C ATOM 978 NZ LYS A 64 0.680 -10.837 11.896 1.00 0.00 N ATOM 0 H LYS A 64 0.273 -3.945 11.518 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.120 -6.160 10.032 1.00 0.00 H new ATOM 0 HB2 LYS A 64 1.414 -6.379 10.026 1.00 0.00 H new ATOM 0 HB3 LYS A 64 1.369 -6.408 11.777 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.078 -8.411 11.760 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -0.218 -8.340 10.014 1.00 0.00 H new ATOM 0 HD2 LYS A 64 2.276 -8.650 9.815 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.392 -8.757 11.561 1.00 0.00 H new ATOM 0 HE2 LYS A 64 0.746 -10.631 9.781 1.00 0.00 H new ATOM 0 HE3 LYS A 64 2.286 -11.030 10.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 0.754 -11.867 12.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 1.118 -10.358 12.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -0.322 -10.567 11.834 1.00 0.00 H new ATOM 992 N GLY A 65 -2.533 -5.749 12.185 1.00 0.00 N ATOM 993 CA GLY A 65 -3.327 -5.899 13.440 1.00 0.00 C ATOM 994 C GLY A 65 -3.279 -4.595 14.239 1.00 0.00 C ATOM 995 O GLY A 65 -4.015 -3.666 13.973 1.00 0.00 O ATOM 0 H GLY A 65 -3.066 -5.443 11.371 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -4.360 -6.152 13.200 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.928 -6.718 14.038 1.00 0.00 H new ATOM 999 N ASP A 66 -2.418 -4.524 15.223 1.00 0.00 N ATOM 1000 CA ASP A 66 -2.306 -3.290 16.062 1.00 0.00 C ATOM 1001 C ASP A 66 -0.837 -2.885 16.163 1.00 0.00 C ATOM 1002 O ASP A 66 -0.405 -2.326 17.150 1.00 0.00 O ATOM 1003 CB ASP A 66 -2.852 -3.587 17.463 1.00 0.00 C ATOM 1004 CG ASP A 66 -4.382 -3.654 17.414 1.00 0.00 C ATOM 1005 OD1 ASP A 66 -4.947 -3.195 16.435 1.00 0.00 O ATOM 1006 OD2 ASP A 66 -4.963 -4.163 18.358 1.00 0.00 O ATOM 0 H ASP A 66 -1.781 -5.276 15.484 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.877 -2.479 15.610 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -2.448 -4.531 17.829 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -2.534 -2.812 18.160 1.00 0.00 H new ATOM 1011 N THR A 67 -0.056 -3.168 15.149 1.00 0.00 N ATOM 1012 CA THR A 67 1.393 -2.801 15.192 1.00 0.00 C ATOM 1013 C THR A 67 1.868 -2.389 13.797 1.00 0.00 C ATOM 1014 O THR A 67 1.323 -2.802 12.794 1.00 0.00 O ATOM 1015 CB THR A 67 2.210 -4.002 15.674 1.00 0.00 C ATOM 1016 OG1 THR A 67 3.551 -3.596 15.906 1.00 0.00 O ATOM 1017 CG2 THR A 67 2.185 -5.112 14.620 1.00 0.00 C ATOM 0 H THR A 67 -0.359 -3.636 14.295 1.00 0.00 H new ATOM 0 HA THR A 67 1.530 -1.966 15.879 1.00 0.00 H new ATOM 0 HB THR A 67 1.776 -4.382 16.599 1.00 0.00 H new ATOM 0 HG1 THR A 67 4.076 -4.363 16.216 1.00 0.00 H new ATOM 0 HG21 THR A 67 2.769 -5.962 14.973 1.00 0.00 H new ATOM 0 HG22 THR A 67 1.156 -5.426 14.447 1.00 0.00 H new ATOM 0 HG23 THR A 67 2.612 -4.739 13.689 1.00 0.00 H new ATOM 1025 N CYS A 68 2.884 -1.571 13.731 1.00 0.00 N ATOM 1026 CA CYS A 68 3.406 -1.120 12.409 1.00 0.00 C ATOM 1027 C CYS A 68 4.541 -2.044 11.962 1.00 0.00 C ATOM 1028 O CYS A 68 5.426 -2.370 12.725 1.00 0.00 O ATOM 1029 CB CYS A 68 3.929 0.311 12.542 1.00 0.00 C ATOM 1030 SG CYS A 68 2.829 1.248 13.632 1.00 0.00 S ATOM 0 H CYS A 68 3.377 -1.194 14.540 1.00 0.00 H new ATOM 0 HA CYS A 68 2.608 -1.152 11.667 1.00 0.00 H new ATOM 0 HB2 CYS A 68 4.942 0.305 12.946 1.00 0.00 H new ATOM 0 HB3 CYS A 68 3.979 0.785 11.562 1.00 0.00 H new ATOM 0 HG CYS A 68 1.722 1.516 13.005 1.00 0.00 H new ATOM 1036 N VAL A 69 4.525 -2.461 10.726 1.00 0.00 N ATOM 1037 CA VAL A 69 5.601 -3.360 10.218 1.00 0.00 C ATOM 1038 C VAL A 69 6.725 -2.517 9.621 1.00 0.00 C ATOM 1039 O VAL A 69 7.881 -2.678 9.958 1.00 0.00 O ATOM 1040 CB VAL A 69 5.026 -4.274 9.135 1.00 0.00 C ATOM 1041 CG1 VAL A 69 6.028 -5.384 8.812 1.00 0.00 C ATOM 1042 CG2 VAL A 69 3.719 -4.900 9.632 1.00 0.00 C ATOM 0 H VAL A 69 3.809 -2.217 10.042 1.00 0.00 H new ATOM 0 HA VAL A 69 5.991 -3.963 11.038 1.00 0.00 H new ATOM 0 HB VAL A 69 4.832 -3.687 8.237 1.00 0.00 H new ATOM 0 HG11 VAL A 69 5.615 -6.033 8.040 1.00 0.00 H new ATOM 0 HG12 VAL A 69 6.958 -4.942 8.455 1.00 0.00 H new ATOM 0 HG13 VAL A 69 6.226 -5.969 9.710 1.00 0.00 H new ATOM 0 HG21 VAL A 69 3.310 -5.551 8.859 1.00 0.00 H new ATOM 0 HG22 VAL A 69 3.914 -5.483 10.532 1.00 0.00 H new ATOM 0 HG23 VAL A 69 3.001 -4.112 9.859 1.00 0.00 H new ATOM 1052 N SER A 70 6.398 -1.615 8.734 1.00 0.00 N ATOM 1053 CA SER A 70 7.453 -0.762 8.117 1.00 0.00 C ATOM 1054 C SER A 70 6.801 0.321 7.259 1.00 0.00 C ATOM 1055 O SER A 70 5.635 0.244 6.922 1.00 0.00 O ATOM 1056 CB SER A 70 8.356 -1.621 7.234 1.00 0.00 C ATOM 1057 OG SER A 70 9.366 -0.800 6.661 1.00 0.00 O ATOM 0 H SER A 70 5.448 -1.433 8.411 1.00 0.00 H new ATOM 0 HA SER A 70 8.044 -0.299 8.907 1.00 0.00 H new ATOM 0 HB2 SER A 70 8.809 -2.418 7.823 1.00 0.00 H new ATOM 0 HB3 SER A 70 7.770 -2.099 6.449 1.00 0.00 H new ATOM 0 HG SER A 70 9.589 -1.132 5.766 1.00 0.00 H new ATOM 1063 N THR A 71 7.553 1.331 6.899 1.00 0.00 N ATOM 1064 CA THR A 71 7.004 2.440 6.054 1.00 0.00 C ATOM 1065 C THR A 71 7.686 2.409 4.684 1.00 0.00 C ATOM 1066 O THR A 71 8.894 2.371 4.578 1.00 0.00 O ATOM 1067 CB THR A 71 7.290 3.776 6.742 1.00 0.00 C ATOM 1068 OG1 THR A 71 6.594 3.821 7.980 1.00 0.00 O ATOM 1069 CG2 THR A 71 6.823 4.928 5.851 1.00 0.00 C ATOM 0 H THR A 71 8.534 1.437 7.156 1.00 0.00 H new ATOM 0 HA THR A 71 5.928 2.318 5.926 1.00 0.00 H new ATOM 0 HB THR A 71 8.361 3.873 6.918 1.00 0.00 H new ATOM 0 HG1 THR A 71 6.775 4.675 8.426 1.00 0.00 H new ATOM 0 HG21 THR A 71 7.029 5.877 6.346 1.00 0.00 H new ATOM 0 HG22 THR A 71 7.355 4.891 4.900 1.00 0.00 H new ATOM 0 HG23 THR A 71 5.752 4.838 5.671 1.00 0.00 H new ATOM 1077 N MET A 72 6.916 2.410 3.632 1.00 0.00 N ATOM 1078 CA MET A 72 7.510 2.363 2.266 1.00 0.00 C ATOM 1079 C MET A 72 8.174 3.704 1.939 1.00 0.00 C ATOM 1080 O MET A 72 7.612 4.540 1.265 1.00 0.00 O ATOM 1081 CB MET A 72 6.394 2.075 1.261 1.00 0.00 C ATOM 1082 CG MET A 72 5.886 0.649 1.481 1.00 0.00 C ATOM 1083 SD MET A 72 4.547 0.285 0.320 1.00 0.00 S ATOM 1084 CE MET A 72 4.027 -1.283 1.061 1.00 0.00 C ATOM 0 H MET A 72 5.897 2.441 3.659 1.00 0.00 H new ATOM 0 HA MET A 72 8.267 1.580 2.216 1.00 0.00 H new ATOM 0 HB2 MET A 72 5.580 2.789 1.387 1.00 0.00 H new ATOM 0 HB3 MET A 72 6.765 2.190 0.242 1.00 0.00 H new ATOM 0 HG2 MET A 72 6.701 -0.062 1.344 1.00 0.00 H new ATOM 0 HG3 MET A 72 5.532 0.534 2.505 1.00 0.00 H new ATOM 0 HE1 MET A 72 3.279 -1.756 0.425 1.00 0.00 H new ATOM 0 HE2 MET A 72 4.889 -1.943 1.159 1.00 0.00 H new ATOM 0 HE3 MET A 72 3.599 -1.096 2.046 1.00 0.00 H new ATOM 1094 N ASP A 73 9.378 3.910 2.408 1.00 0.00 N ATOM 1095 CA ASP A 73 10.097 5.190 2.125 1.00 0.00 C ATOM 1096 C ASP A 73 11.012 5.005 0.914 1.00 0.00 C ATOM 1097 O ASP A 73 11.440 5.959 0.296 1.00 0.00 O ATOM 1098 CB ASP A 73 10.938 5.577 3.344 1.00 0.00 C ATOM 1099 CG ASP A 73 11.867 4.418 3.708 1.00 0.00 C ATOM 1100 OD1 ASP A 73 11.753 3.375 3.086 1.00 0.00 O ATOM 1101 OD2 ASP A 73 12.678 4.594 4.602 1.00 0.00 O ATOM 0 H ASP A 73 9.897 3.243 2.978 1.00 0.00 H new ATOM 0 HA ASP A 73 9.373 5.977 1.915 1.00 0.00 H new ATOM 0 HB2 ASP A 73 11.522 6.472 3.128 1.00 0.00 H new ATOM 0 HB3 ASP A 73 10.289 5.816 4.187 1.00 0.00 H new ATOM 1106 N ASN A 74 11.324 3.782 0.569 1.00 0.00 N ATOM 1107 CA ASN A 74 12.223 3.534 -0.600 1.00 0.00 C ATOM 1108 C ASN A 74 11.396 3.393 -1.882 1.00 0.00 C ATOM 1109 O ASN A 74 10.676 2.433 -2.070 1.00 0.00 O ATOM 1110 CB ASN A 74 13.014 2.248 -0.362 1.00 0.00 C ATOM 1111 CG ASN A 74 13.956 2.000 -1.541 1.00 0.00 C ATOM 1112 OD1 ASN A 74 13.758 2.534 -2.615 1.00 0.00 O ATOM 1113 ND2 ASN A 74 14.983 1.209 -1.386 1.00 0.00 N ATOM 0 H ASN A 74 10.995 2.943 1.047 1.00 0.00 H new ATOM 0 HA ASN A 74 12.907 4.376 -0.710 1.00 0.00 H new ATOM 0 HB2 ASN A 74 13.585 2.326 0.563 1.00 0.00 H new ATOM 0 HB3 ASN A 74 12.332 1.406 -0.245 1.00 0.00 H new ATOM 0 HD21 ASN A 74 15.618 1.040 -2.166 1.00 0.00 H new ATOM 0 HD22 ASN A 74 15.150 0.761 -0.485 1.00 0.00 H new ATOM 1120 N ASN A 75 11.501 4.346 -2.769 1.00 0.00 N ATOM 1121 CA ASN A 75 10.737 4.282 -4.047 1.00 0.00 C ATOM 1122 C ASN A 75 11.336 3.205 -4.958 1.00 0.00 C ATOM 1123 O ASN A 75 10.661 2.640 -5.795 1.00 0.00 O ATOM 1124 CB ASN A 75 10.806 5.643 -4.744 1.00 0.00 C ATOM 1125 CG ASN A 75 9.852 6.620 -4.052 1.00 0.00 C ATOM 1126 OD1 ASN A 75 8.980 6.211 -3.310 1.00 0.00 O ATOM 1127 ND2 ASN A 75 9.981 7.898 -4.265 1.00 0.00 N ATOM 0 H ASN A 75 12.089 5.173 -2.661 1.00 0.00 H new ATOM 0 HA ASN A 75 9.698 4.031 -3.836 1.00 0.00 H new ATOM 0 HB2 ASN A 75 11.825 6.029 -4.712 1.00 0.00 H new ATOM 0 HB3 ASN A 75 10.538 5.539 -5.795 1.00 0.00 H new ATOM 0 HD21 ASN A 75 9.350 8.557 -3.809 1.00 0.00 H new ATOM 0 HD22 ASN A 75 10.713 8.240 -4.888 1.00 0.00 H new ATOM 1134 N ASP A 76 12.599 2.921 -4.806 1.00 0.00 N ATOM 1135 CA ASP A 76 13.242 1.888 -5.664 1.00 0.00 C ATOM 1136 C ASP A 76 12.930 0.498 -5.111 1.00 0.00 C ATOM 1137 O ASP A 76 13.326 -0.506 -5.671 1.00 0.00 O ATOM 1138 CB ASP A 76 14.757 2.103 -5.663 1.00 0.00 C ATOM 1139 CG ASP A 76 15.090 3.398 -6.405 1.00 0.00 C ATOM 1140 OD1 ASP A 76 14.205 3.933 -7.053 1.00 0.00 O ATOM 1141 OD2 ASP A 76 16.226 3.835 -6.314 1.00 0.00 O ATOM 0 H ASP A 76 13.215 3.361 -4.123 1.00 0.00 H new ATOM 0 HA ASP A 76 12.858 1.970 -6.681 1.00 0.00 H new ATOM 0 HB2 ASP A 76 15.127 2.153 -4.639 1.00 0.00 H new ATOM 0 HB3 ASP A 76 15.255 1.259 -6.141 1.00 0.00 H new ATOM 1146 N ALA A 77 12.230 0.426 -4.010 1.00 0.00 N ATOM 1147 CA ALA A 77 11.904 -0.903 -3.416 1.00 0.00 C ATOM 1148 C ALA A 77 10.661 -1.488 -4.093 1.00 0.00 C ATOM 1149 O ALA A 77 9.841 -0.775 -4.633 1.00 0.00 O ATOM 1150 CB ALA A 77 11.642 -0.739 -1.918 1.00 0.00 C ATOM 0 H ALA A 77 11.870 1.230 -3.496 1.00 0.00 H new ATOM 0 HA ALA A 77 12.744 -1.580 -3.569 1.00 0.00 H new ATOM 0 HB1 ALA A 77 11.404 -1.709 -1.482 1.00 0.00 H new ATOM 0 HB2 ALA A 77 12.531 -0.333 -1.435 1.00 0.00 H new ATOM 0 HB3 ALA A 77 10.804 -0.058 -1.768 1.00 0.00 H new ATOM 1156 N GLN A 78 10.522 -2.786 -4.068 1.00 0.00 N ATOM 1157 CA GLN A 78 9.339 -3.432 -4.711 1.00 0.00 C ATOM 1158 C GLN A 78 8.192 -3.555 -3.706 1.00 0.00 C ATOM 1159 O GLN A 78 8.381 -3.443 -2.512 1.00 0.00 O ATOM 1160 CB GLN A 78 9.733 -4.825 -5.195 1.00 0.00 C ATOM 1161 CG GLN A 78 10.691 -4.692 -6.376 1.00 0.00 C ATOM 1162 CD GLN A 78 11.136 -6.080 -6.833 1.00 0.00 C ATOM 1163 OE1 GLN A 78 11.784 -6.797 -6.097 1.00 0.00 O ATOM 1164 NE2 GLN A 78 10.811 -6.493 -8.026 1.00 0.00 N ATOM 0 H GLN A 78 11.179 -3.430 -3.628 1.00 0.00 H new ATOM 0 HA GLN A 78 9.011 -2.820 -5.552 1.00 0.00 H new ATOM 0 HB2 GLN A 78 10.207 -5.383 -4.388 1.00 0.00 H new ATOM 0 HB3 GLN A 78 8.846 -5.385 -5.492 1.00 0.00 H new ATOM 0 HG2 GLN A 78 10.202 -4.167 -7.197 1.00 0.00 H new ATOM 0 HG3 GLN A 78 11.558 -4.097 -6.089 1.00 0.00 H new ATOM 0 HE21 GLN A 78 10.267 -5.891 -8.644 1.00 0.00 H new ATOM 0 HE22 GLN A 78 11.101 -7.419 -8.342 1.00 0.00 H new ATOM 1173 N LEU A 79 7.002 -3.791 -4.189 1.00 0.00 N ATOM 1174 CA LEU A 79 5.832 -3.931 -3.280 1.00 0.00 C ATOM 1175 C LEU A 79 6.033 -5.140 -2.366 1.00 0.00 C ATOM 1176 O LEU A 79 5.754 -5.089 -1.186 1.00 0.00 O ATOM 1177 CB LEU A 79 4.566 -4.123 -4.124 1.00 0.00 C ATOM 1178 CG LEU A 79 3.345 -4.366 -3.224 1.00 0.00 C ATOM 1179 CD1 LEU A 79 3.182 -3.214 -2.220 1.00 0.00 C ATOM 1180 CD2 LEU A 79 2.095 -4.461 -4.103 1.00 0.00 C ATOM 0 H LEU A 79 6.791 -3.893 -5.182 1.00 0.00 H new ATOM 0 HA LEU A 79 5.732 -3.036 -2.666 1.00 0.00 H new ATOM 0 HB2 LEU A 79 4.398 -3.241 -4.743 1.00 0.00 H new ATOM 0 HB3 LEU A 79 4.699 -4.967 -4.801 1.00 0.00 H new ATOM 0 HG LEU A 79 3.485 -5.293 -2.668 1.00 0.00 H new ATOM 0 HD11 LEU A 79 2.313 -3.401 -1.590 1.00 0.00 H new ATOM 0 HD12 LEU A 79 4.074 -3.145 -1.597 1.00 0.00 H new ATOM 0 HD13 LEU A 79 3.044 -2.277 -2.760 1.00 0.00 H new ATOM 0 HD21 LEU A 79 1.221 -4.634 -3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 79 1.967 -3.530 -4.655 1.00 0.00 H new ATOM 0 HD23 LEU A 79 2.206 -5.287 -4.805 1.00 0.00 H new ATOM 1192 N GLY A 80 6.512 -6.238 -2.896 1.00 0.00 N ATOM 1193 CA GLY A 80 6.714 -7.438 -2.035 1.00 0.00 C ATOM 1194 C GLY A 80 7.906 -7.206 -1.109 1.00 0.00 C ATOM 1195 O GLY A 80 8.245 -8.040 -0.295 1.00 0.00 O ATOM 0 H GLY A 80 6.769 -6.353 -3.876 1.00 0.00 H new ATOM 0 HA2 GLY A 80 5.816 -7.633 -1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 80 6.887 -8.318 -2.654 1.00 0.00 H new ATOM 1199 N TYR A 81 8.548 -6.077 -1.228 1.00 0.00 N ATOM 1200 CA TYR A 81 9.719 -5.788 -0.358 1.00 0.00 C ATOM 1201 C TYR A 81 9.269 -5.745 1.104 1.00 0.00 C ATOM 1202 O TYR A 81 9.911 -6.287 1.980 1.00 0.00 O ATOM 1203 CB TYR A 81 10.308 -4.433 -0.745 1.00 0.00 C ATOM 1204 CG TYR A 81 11.619 -4.230 -0.028 1.00 0.00 C ATOM 1205 CD1 TYR A 81 11.639 -3.699 1.267 1.00 0.00 C ATOM 1206 CD2 TYR A 81 12.818 -4.576 -0.661 1.00 0.00 C ATOM 1207 CE1 TYR A 81 12.861 -3.512 1.927 1.00 0.00 C ATOM 1208 CE2 TYR A 81 14.037 -4.390 -0.003 1.00 0.00 C ATOM 1209 CZ TYR A 81 14.060 -3.857 1.291 1.00 0.00 C ATOM 1210 OH TYR A 81 15.264 -3.673 1.939 1.00 0.00 O ATOM 0 H TYR A 81 8.310 -5.341 -1.893 1.00 0.00 H new ATOM 0 HA TYR A 81 10.471 -6.567 -0.484 1.00 0.00 H new ATOM 0 HB2 TYR A 81 10.460 -4.385 -1.823 1.00 0.00 H new ATOM 0 HB3 TYR A 81 9.612 -3.635 -0.486 1.00 0.00 H new ATOM 0 HD1 TYR A 81 10.714 -3.434 1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 81 12.801 -4.987 -1.659 1.00 0.00 H new ATOM 0 HE1 TYR A 81 12.878 -3.102 2.926 1.00 0.00 H new ATOM 0 HE2 TYR A 81 14.961 -4.658 -0.493 1.00 0.00 H new ATOM 0 HH TYR A 81 15.997 -3.965 1.357 1.00 0.00 H new ATOM 1220 N TYR A 82 8.166 -5.087 1.374 1.00 0.00 N ATOM 1221 CA TYR A 82 7.658 -4.982 2.778 1.00 0.00 C ATOM 1222 C TYR A 82 6.443 -5.889 2.953 1.00 0.00 C ATOM 1223 O TYR A 82 6.205 -6.425 4.017 1.00 0.00 O ATOM 1224 CB TYR A 82 7.236 -3.536 3.044 1.00 0.00 C ATOM 1225 CG TYR A 82 8.419 -2.619 2.844 1.00 0.00 C ATOM 1226 CD1 TYR A 82 9.368 -2.465 3.861 1.00 0.00 C ATOM 1227 CD2 TYR A 82 8.567 -1.923 1.638 1.00 0.00 C ATOM 1228 CE1 TYR A 82 10.462 -1.612 3.675 1.00 0.00 C ATOM 1229 CE2 TYR A 82 9.660 -1.069 1.452 1.00 0.00 C ATOM 1230 CZ TYR A 82 10.609 -0.915 2.468 1.00 0.00 C ATOM 1231 OH TYR A 82 11.686 -0.073 2.285 1.00 0.00 O ATOM 0 H TYR A 82 7.592 -4.615 0.675 1.00 0.00 H new ATOM 0 HA TYR A 82 8.442 -5.283 3.473 1.00 0.00 H new ATOM 0 HB2 TYR A 82 6.426 -3.253 2.372 1.00 0.00 H new ATOM 0 HB3 TYR A 82 6.855 -3.439 4.061 1.00 0.00 H new ATOM 0 HD1 TYR A 82 9.256 -3.005 4.790 1.00 0.00 H new ATOM 0 HD2 TYR A 82 7.837 -2.045 0.851 1.00 0.00 H new ATOM 0 HE1 TYR A 82 11.193 -1.491 4.461 1.00 0.00 H new ATOM 0 HE2 TYR A 82 9.771 -0.529 0.524 1.00 0.00 H new ATOM 0 HH TYR A 82 11.921 -0.044 1.334 1.00 0.00 H new ATOM 1241 N ALA A 83 5.667 -6.065 1.912 1.00 0.00 N ATOM 1242 CA ALA A 83 4.454 -6.937 2.005 1.00 0.00 C ATOM 1243 C ALA A 83 4.738 -8.265 1.310 1.00 0.00 C ATOM 1244 O ALA A 83 4.346 -8.486 0.182 1.00 0.00 O ATOM 1245 CB ALA A 83 3.279 -6.243 1.314 1.00 0.00 C ATOM 0 H ALA A 83 5.822 -5.640 0.998 1.00 0.00 H new ATOM 0 HA ALA A 83 4.207 -7.116 3.052 1.00 0.00 H new ATOM 0 HB1 ALA A 83 2.393 -6.875 1.380 1.00 0.00 H new ATOM 0 HB2 ALA A 83 3.081 -5.289 1.803 1.00 0.00 H new ATOM 0 HB3 ALA A 83 3.524 -6.069 0.266 1.00 0.00 H new ATOM 1251 N ASN A 84 5.416 -9.159 1.979 1.00 0.00 N ATOM 1252 CA ASN A 84 5.727 -10.483 1.367 1.00 0.00 C ATOM 1253 C ASN A 84 4.663 -11.492 1.802 1.00 0.00 C ATOM 1254 O ASN A 84 4.765 -12.669 1.522 1.00 0.00 O ATOM 1255 CB ASN A 84 7.096 -10.953 1.857 1.00 0.00 C ATOM 1256 CG ASN A 84 8.129 -9.847 1.631 1.00 0.00 C ATOM 1257 OD1 ASN A 84 7.940 -8.729 2.066 1.00 0.00 O ATOM 1258 ND2 ASN A 84 9.222 -10.112 0.969 1.00 0.00 N ATOM 0 H ASN A 84 5.769 -9.028 2.927 1.00 0.00 H new ATOM 0 HA ASN A 84 5.736 -10.398 0.280 1.00 0.00 H new ATOM 0 HB2 ASN A 84 7.047 -11.208 2.916 1.00 0.00 H new ATOM 0 HB3 ASN A 84 7.393 -11.857 1.325 1.00 0.00 H new ATOM 0 HD21 ASN A 84 9.916 -9.380 0.817 1.00 0.00 H new ATOM 0 HD22 ASN A 84 9.382 -11.051 0.603 1.00 0.00 H new ATOM 1265 N SER A 85 3.642 -11.040 2.497 1.00 0.00 N ATOM 1266 CA SER A 85 2.567 -11.976 2.966 1.00 0.00 C ATOM 1267 C SER A 85 1.188 -11.343 2.751 1.00 0.00 C ATOM 1268 O SER A 85 1.037 -10.138 2.724 1.00 0.00 O ATOM 1269 CB SER A 85 2.762 -12.265 4.455 1.00 0.00 C ATOM 1270 OG SER A 85 2.566 -11.068 5.198 1.00 0.00 O ATOM 0 H SER A 85 3.507 -10.064 2.759 1.00 0.00 H new ATOM 0 HA SER A 85 2.628 -12.903 2.396 1.00 0.00 H new ATOM 0 HB2 SER A 85 2.058 -13.029 4.784 1.00 0.00 H new ATOM 0 HB3 SER A 85 3.764 -12.657 4.633 1.00 0.00 H new ATOM 0 HG SER A 85 2.689 -11.252 6.153 1.00 0.00 H new ATOM 1276 N ASP A 86 0.180 -12.159 2.591 1.00 0.00 N ATOM 1277 CA ASP A 86 -1.202 -11.632 2.366 1.00 0.00 C ATOM 1278 C ASP A 86 -1.891 -11.355 3.704 1.00 0.00 C ATOM 1279 O ASP A 86 -1.420 -11.751 4.751 1.00 0.00 O ATOM 1280 CB ASP A 86 -2.009 -12.675 1.601 1.00 0.00 C ATOM 1281 CG ASP A 86 -1.325 -12.962 0.265 1.00 0.00 C ATOM 1282 OD1 ASP A 86 -0.197 -12.529 0.096 1.00 0.00 O ATOM 1283 OD2 ASP A 86 -1.939 -13.608 -0.566 1.00 0.00 O ATOM 0 H ASP A 86 0.254 -13.176 2.606 1.00 0.00 H new ATOM 0 HA ASP A 86 -1.141 -10.703 1.798 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -2.088 -13.591 2.186 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -3.024 -12.315 1.433 1.00 0.00 H new ATOM 1288 N GLY A 87 -3.015 -10.684 3.677 1.00 0.00 N ATOM 1289 CA GLY A 87 -3.746 -10.389 4.946 1.00 0.00 C ATOM 1290 C GLY A 87 -3.234 -9.078 5.536 1.00 0.00 C ATOM 1291 O GLY A 87 -3.708 -8.617 6.554 1.00 0.00 O ATOM 0 H GLY A 87 -3.458 -10.328 2.830 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -4.817 -10.320 4.754 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -3.602 -11.201 5.658 1.00 0.00 H new ATOM 1295 N LEU A 88 -2.267 -8.475 4.905 1.00 0.00 N ATOM 1296 CA LEU A 88 -1.717 -7.196 5.429 1.00 0.00 C ATOM 1297 C LEU A 88 -2.694 -6.060 5.133 1.00 0.00 C ATOM 1298 O LEU A 88 -3.474 -6.128 4.206 1.00 0.00 O ATOM 1299 CB LEU A 88 -0.379 -6.906 4.750 1.00 0.00 C ATOM 1300 CG LEU A 88 0.594 -8.065 4.999 1.00 0.00 C ATOM 1301 CD1 LEU A 88 1.909 -7.778 4.273 1.00 0.00 C ATOM 1302 CD2 LEU A 88 0.856 -8.222 6.508 1.00 0.00 C ATOM 0 H LEU A 88 -1.833 -8.814 4.047 1.00 0.00 H new ATOM 0 HA LEU A 88 -1.571 -7.276 6.506 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -0.527 -6.768 3.679 1.00 0.00 H new ATOM 0 HB3 LEU A 88 0.041 -5.977 5.136 1.00 0.00 H new ATOM 0 HG LEU A 88 0.159 -8.990 4.622 1.00 0.00 H new ATOM 0 HD11 LEU A 88 2.606 -8.598 4.445 1.00 0.00 H new ATOM 0 HD12 LEU A 88 1.721 -7.681 3.204 1.00 0.00 H new ATOM 0 HD13 LEU A 88 2.339 -6.851 4.652 1.00 0.00 H new ATOM 0 HD21 LEU A 88 1.548 -9.048 6.673 1.00 0.00 H new ATOM 0 HD22 LEU A 88 1.289 -7.302 6.900 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -0.083 -8.428 7.021 1.00 0.00 H new ATOM 1314 N ARG A 89 -2.650 -5.011 5.919 1.00 0.00 N ATOM 1315 CA ARG A 89 -3.566 -3.846 5.702 1.00 0.00 C ATOM 1316 C ARG A 89 -2.729 -2.593 5.451 1.00 0.00 C ATOM 1317 O ARG A 89 -1.861 -2.246 6.227 1.00 0.00 O ATOM 1318 CB ARG A 89 -4.429 -3.640 6.951 1.00 0.00 C ATOM 1319 CG ARG A 89 -5.387 -2.471 6.721 1.00 0.00 C ATOM 1320 CD ARG A 89 -6.365 -2.368 7.893 1.00 0.00 C ATOM 1321 NE ARG A 89 -7.278 -3.546 7.879 1.00 0.00 N ATOM 1322 CZ ARG A 89 -8.168 -3.695 8.822 1.00 0.00 C ATOM 1323 NH1 ARG A 89 -8.257 -2.813 9.781 1.00 0.00 N ATOM 1324 NH2 ARG A 89 -8.975 -4.719 8.801 1.00 0.00 N ATOM 0 H ARG A 89 -2.013 -4.911 6.709 1.00 0.00 H new ATOM 0 HA ARG A 89 -4.209 -4.037 4.843 1.00 0.00 H new ATOM 0 HB2 ARG A 89 -4.992 -4.547 7.171 1.00 0.00 H new ATOM 0 HB3 ARG A 89 -3.795 -3.440 7.815 1.00 0.00 H new ATOM 0 HG2 ARG A 89 -4.825 -1.542 6.621 1.00 0.00 H new ATOM 0 HG3 ARG A 89 -5.934 -2.615 5.789 1.00 0.00 H new ATOM 0 HD2 ARG A 89 -5.818 -2.329 8.835 1.00 0.00 H new ATOM 0 HD3 ARG A 89 -6.942 -1.446 7.820 1.00 0.00 H new ATOM 0 HE ARG A 89 -7.207 -4.237 7.132 1.00 0.00 H new ATOM 0 HH11 ARG A 89 -7.631 -2.008 9.793 1.00 0.00 H new ATOM 0 HH12 ARG A 89 -8.953 -2.929 10.518 1.00 0.00 H new ATOM 0 HH21 ARG A 89 -8.911 -5.404 8.048 1.00 0.00 H new ATOM 0 HH22 ARG A 89 -9.670 -4.835 9.538 1.00 0.00 H new ATOM 1338 N LEU A 90 -2.981 -1.912 4.364 1.00 0.00 N ATOM 1339 CA LEU A 90 -2.206 -0.678 4.035 1.00 0.00 C ATOM 1340 C LEU A 90 -3.051 0.544 4.373 1.00 0.00 C ATOM 1341 O LEU A 90 -4.219 0.608 4.048 1.00 0.00 O ATOM 1342 CB LEU A 90 -1.882 -0.678 2.539 1.00 0.00 C ATOM 1343 CG LEU A 90 -1.098 -1.946 2.181 1.00 0.00 C ATOM 1344 CD1 LEU A 90 -0.810 -1.951 0.676 1.00 0.00 C ATOM 1345 CD2 LEU A 90 0.227 -1.989 2.964 1.00 0.00 C ATOM 0 H LEU A 90 -3.698 -2.161 3.683 1.00 0.00 H new ATOM 0 HA LEU A 90 -1.280 -0.652 4.610 1.00 0.00 H new ATOM 0 HB2 LEU A 90 -2.803 -0.632 1.958 1.00 0.00 H new ATOM 0 HB3 LEU A 90 -1.299 0.206 2.283 1.00 0.00 H new ATOM 0 HG LEU A 90 -1.690 -2.822 2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 90 -0.252 -2.851 0.415 1.00 0.00 H new ATOM 0 HD12 LEU A 90 -1.751 -1.935 0.125 1.00 0.00 H new ATOM 0 HD13 LEU A 90 -0.222 -1.071 0.415 1.00 0.00 H new ATOM 0 HD21 LEU A 90 0.775 -2.894 2.702 1.00 0.00 H new ATOM 0 HD22 LEU A 90 0.827 -1.115 2.712 1.00 0.00 H new ATOM 0 HD23 LEU A 90 0.018 -1.989 4.034 1.00 0.00 H new ATOM 1357 N HIS A 91 -2.471 1.514 5.032 1.00 0.00 N ATOM 1358 CA HIS A 91 -3.231 2.746 5.409 1.00 0.00 C ATOM 1359 C HIS A 91 -2.629 3.946 4.684 1.00 0.00 C ATOM 1360 O HIS A 91 -1.454 4.228 4.798 1.00 0.00 O ATOM 1361 CB HIS A 91 -3.124 2.958 6.918 1.00 0.00 C ATOM 1362 CG HIS A 91 -4.007 4.105 7.314 1.00 0.00 C ATOM 1363 ND1 HIS A 91 -5.374 4.091 7.092 1.00 0.00 N ATOM 1364 CD2 HIS A 91 -3.735 5.309 7.914 1.00 0.00 C ATOM 1365 CE1 HIS A 91 -5.871 5.254 7.550 1.00 0.00 C ATOM 1366 NE2 HIS A 91 -4.913 6.034 8.062 1.00 0.00 N ATOM 0 H HIS A 91 -1.495 1.506 5.328 1.00 0.00 H new ATOM 0 HA HIS A 91 -4.279 2.637 5.128 1.00 0.00 H new ATOM 0 HB2 HIS A 91 -3.422 2.053 7.447 1.00 0.00 H new ATOM 0 HB3 HIS A 91 -2.091 3.165 7.197 1.00 0.00 H new ATOM 0 HD1 HIS A 91 -5.907 3.336 6.660 1.00 0.00 H new ATOM 0 HD2 HIS A 91 -2.756 5.643 8.224 1.00 0.00 H new ATOM 0 HE1 HIS A 91 -6.916 5.525 7.509 1.00 0.00 H new ATOM 1374 N VAL A 92 -3.428 4.654 3.934 1.00 0.00 N ATOM 1375 CA VAL A 92 -2.916 5.841 3.190 1.00 0.00 C ATOM 1376 C VAL A 92 -3.259 7.105 3.978 1.00 0.00 C ATOM 1377 O VAL A 92 -4.380 7.287 4.408 1.00 0.00 O ATOM 1378 CB VAL A 92 -3.592 5.894 1.820 1.00 0.00 C ATOM 1379 CG1 VAL A 92 -3.265 7.219 1.131 1.00 0.00 C ATOM 1380 CG2 VAL A 92 -3.078 4.734 0.965 1.00 0.00 C ATOM 0 H VAL A 92 -4.421 4.460 3.803 1.00 0.00 H new ATOM 0 HA VAL A 92 -1.836 5.771 3.064 1.00 0.00 H new ATOM 0 HB VAL A 92 -4.672 5.814 1.943 1.00 0.00 H new ATOM 0 HG11 VAL A 92 -3.749 7.251 0.155 1.00 0.00 H new ATOM 0 HG12 VAL A 92 -3.626 8.046 1.743 1.00 0.00 H new ATOM 0 HG13 VAL A 92 -2.186 7.306 1.003 1.00 0.00 H new ATOM 0 HG21 VAL A 92 -3.555 4.764 -0.014 1.00 0.00 H new ATOM 0 HG22 VAL A 92 -1.998 4.821 0.845 1.00 0.00 H new ATOM 0 HG23 VAL A 92 -3.314 3.789 1.454 1.00 0.00 H new ATOM 1390 N VAL A 93 -2.302 7.981 4.170 1.00 0.00 N ATOM 1391 CA VAL A 93 -2.568 9.242 4.932 1.00 0.00 C ATOM 1392 C VAL A 93 -2.310 10.438 4.020 1.00 0.00 C ATOM 1393 O VAL A 93 -1.244 10.580 3.458 1.00 0.00 O ATOM 1394 CB VAL A 93 -1.625 9.308 6.133 1.00 0.00 C ATOM 1395 CG1 VAL A 93 -1.897 10.589 6.923 1.00 0.00 C ATOM 1396 CG2 VAL A 93 -1.864 8.091 7.029 1.00 0.00 C ATOM 0 H VAL A 93 -1.346 7.877 3.831 1.00 0.00 H new ATOM 0 HA VAL A 93 -3.602 9.258 5.276 1.00 0.00 H new ATOM 0 HB VAL A 93 -0.591 9.309 5.789 1.00 0.00 H new ATOM 0 HG11 VAL A 93 -1.225 10.638 7.780 1.00 0.00 H new ATOM 0 HG12 VAL A 93 -1.730 11.454 6.282 1.00 0.00 H new ATOM 0 HG13 VAL A 93 -2.930 10.589 7.271 1.00 0.00 H new ATOM 0 HG21 VAL A 93 -1.193 8.134 7.887 1.00 0.00 H new ATOM 0 HG22 VAL A 93 -2.897 8.092 7.376 1.00 0.00 H new ATOM 0 HG23 VAL A 93 -1.672 7.179 6.463 1.00 0.00 H new ATOM 1406 N ASP A 94 -3.286 11.298 3.867 1.00 0.00 N ATOM 1407 CA ASP A 94 -3.125 12.499 2.987 1.00 0.00 C ATOM 1408 C ASP A 94 -3.284 13.774 3.820 1.00 0.00 C ATOM 1409 O ASP A 94 -4.117 13.854 4.700 1.00 0.00 O ATOM 1410 CB ASP A 94 -4.194 12.463 1.896 1.00 0.00 C ATOM 1411 CG ASP A 94 -3.873 11.334 0.916 1.00 0.00 C ATOM 1412 OD1 ASP A 94 -2.760 10.838 0.959 1.00 0.00 O ATOM 1413 OD2 ASP A 94 -4.745 10.982 0.139 1.00 0.00 O ATOM 0 H ASP A 94 -4.197 11.219 4.319 1.00 0.00 H new ATOM 0 HA ASP A 94 -2.134 12.491 2.533 1.00 0.00 H new ATOM 0 HB2 ASP A 94 -5.178 12.308 2.339 1.00 0.00 H new ATOM 0 HB3 ASP A 94 -4.228 13.418 1.371 1.00 0.00 H new ATOM 1418 N SER A 95 -2.489 14.774 3.547 1.00 0.00 N ATOM 1419 CA SER A 95 -2.591 16.049 4.317 1.00 0.00 C ATOM 1420 C SER A 95 -2.220 15.801 5.780 1.00 0.00 C ATOM 1421 O SER A 95 -2.773 14.886 6.367 1.00 0.00 O ATOM 1422 CB SER A 95 -4.024 16.587 4.236 1.00 0.00 C ATOM 1423 OG SER A 95 -4.798 16.030 5.291 1.00 0.00 O ATOM 1424 OXT SER A 95 -1.386 16.533 6.291 1.00 0.00 O ATOM 0 H SER A 95 -1.771 14.763 2.822 1.00 0.00 H new ATOM 0 HA SER A 95 -1.905 16.781 3.890 1.00 0.00 H new ATOM 0 HB2 SER A 95 -4.020 17.675 4.308 1.00 0.00 H new ATOM 0 HB3 SER A 95 -4.466 16.333 3.273 1.00 0.00 H new ATOM 0 HG SER A 95 -4.490 15.118 5.477 1.00 0.00 H new