USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 513 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 18 THR OG1 : rot -31:sc= 0.214 USER MOD Set 1.2: A 19 SER OG : rot 180:sc= 0.0066 USER MOD Single : A 6 LYS NZ :NH3+ -108:sc= 1.08 (180deg=-0.133!) USER MOD Single : A 7 MET CE :methyl 168:sc= -0.604 (180deg=-1.04) USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 1.13 (180deg=1.05) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 32 GLN : amide:sc= -0.0648 X(o=-0.065,f=-0.071) USER MOD Single : A 35 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0258) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= 0.0186 X(o=0.019,f=-0.3) USER MOD Single : A 41 GLN : amide:sc= -0.324 X(o=-0.32,f=-0.2) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 5:sc= 1.18 USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 50 HIS : no HE2:sc= 1.11 K(o=1.1,f=-3.4!) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 MET CE :methyl -178:sc= -0.79 (180deg=-0.797) USER MOD Single : A 58 LYS NZ :NH3+ 154:sc= -1.56 (180deg=-3.67) USER MOD Single : A 59 LYS NZ :NH3+ -166:sc= 1.13 (180deg=0.469) USER MOD Single : A 60 GLN : amide:sc= -0.237 K(o=-0.24,f=-3.6!) USER MOD Single : A 64 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N VAL A 3 -4.680 7.288 8.160 1.00 0.00 N ATOM 26 CA VAL A 3 -3.253 7.432 8.364 1.00 0.00 C ATOM 27 C VAL A 3 -2.568 7.123 7.038 1.00 0.00 C ATOM 28 O VAL A 3 -2.840 6.093 6.419 1.00 0.00 O ATOM 29 CB VAL A 3 -2.783 6.466 9.463 1.00 0.00 C ATOM 30 CG1 VAL A 3 -1.282 6.617 9.713 1.00 0.00 C ATOM 31 CG2 VAL A 3 -3.537 6.704 10.777 1.00 0.00 C ATOM 0 HA VAL A 3 -3.003 8.443 8.685 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.994 5.455 9.113 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.972 5.924 10.495 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.736 6.397 8.795 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.066 7.638 10.027 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.180 6.004 11.533 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.363 7.725 11.117 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.604 6.552 10.617 1.00 0.00 H new ATOM 41 N VAL A 4 -1.678 8.016 6.605 1.00 0.00 N ATOM 42 CA VAL A 4 -0.906 7.841 5.393 1.00 0.00 C ATOM 43 C VAL A 4 0.231 6.844 5.636 1.00 0.00 C ATOM 44 O VAL A 4 0.793 6.785 6.729 1.00 0.00 O ATOM 45 CB VAL A 4 -0.459 9.211 4.861 1.00 0.00 C ATOM 46 CG1 VAL A 4 0.966 9.536 5.279 1.00 0.00 C ATOM 47 CG2 VAL A 4 -0.565 9.234 3.336 1.00 0.00 C ATOM 0 H VAL A 4 -1.477 8.887 7.097 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.514 7.401 4.603 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.117 9.967 5.290 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.247 10.512 4.884 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.031 9.552 6.367 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.643 8.777 4.886 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.247 10.208 2.964 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.074 8.458 2.915 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.598 9.053 3.040 1.00 0.00 H new ATOM 57 N LEU A 5 0.568 6.060 4.613 1.00 0.00 N ATOM 58 CA LEU A 5 1.613 5.054 4.656 1.00 0.00 C ATOM 59 C LEU A 5 2.326 5.068 3.320 1.00 0.00 C ATOM 60 O LEU A 5 1.667 5.192 2.292 1.00 0.00 O ATOM 61 CB LEU A 5 0.958 3.699 4.921 1.00 0.00 C ATOM 62 CG LEU A 5 1.862 2.452 4.863 1.00 0.00 C ATOM 63 CD1 LEU A 5 1.986 1.884 3.445 1.00 0.00 C ATOM 64 CD2 LEU A 5 3.244 2.625 5.506 1.00 0.00 C ATOM 0 H LEU A 5 0.104 6.114 3.706 1.00 0.00 H new ATOM 0 HA LEU A 5 2.338 5.251 5.446 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.496 3.735 5.908 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.154 3.566 4.197 1.00 0.00 H new ATOM 0 HG LEU A 5 1.339 1.723 5.482 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.633 1.007 3.460 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.999 1.601 3.079 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.414 2.640 2.786 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.806 1.696 5.416 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.783 3.426 5.000 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.126 2.877 6.560 1.00 0.00 H new ATOM 76 N LYS A 6 3.656 4.962 3.346 1.00 0.00 N ATOM 77 CA LYS A 6 4.531 5.083 2.192 1.00 0.00 C ATOM 78 C LYS A 6 5.335 3.783 2.079 1.00 0.00 C ATOM 79 O LYS A 6 6.071 3.443 3.007 1.00 0.00 O ATOM 80 CB LYS A 6 5.384 6.345 2.408 1.00 0.00 C ATOM 81 CG LYS A 6 5.808 7.069 1.121 1.00 0.00 C ATOM 82 CD LYS A 6 7.245 6.747 0.684 1.00 0.00 C ATOM 83 CE LYS A 6 7.998 8.022 0.261 1.00 0.00 C ATOM 84 NZ LYS A 6 7.448 8.644 -0.963 1.00 0.00 N ATOM 0 H LYS A 6 4.168 4.782 4.210 1.00 0.00 H new ATOM 0 HA LYS A 6 4.006 5.205 1.245 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.824 7.042 3.031 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.280 6.069 2.964 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.123 6.798 0.318 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.714 8.145 1.270 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.777 6.262 1.503 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.226 6.041 -0.146 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.962 8.745 1.076 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.048 7.779 0.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.106 8.494 -1.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.530 8.212 -1.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.321 9.664 -0.807 1.00 0.00 H new ATOM 98 N MET A 7 5.149 3.030 0.990 1.00 0.00 N ATOM 99 CA MET A 7 5.706 1.697 0.794 1.00 0.00 C ATOM 100 C MET A 7 6.577 1.649 -0.463 1.00 0.00 C ATOM 101 O MET A 7 6.320 2.381 -1.422 1.00 0.00 O ATOM 102 CB MET A 7 4.578 0.653 0.767 1.00 0.00 C ATOM 103 CG MET A 7 3.688 0.693 -0.486 1.00 0.00 C ATOM 104 SD MET A 7 2.274 -0.455 -0.454 1.00 0.00 S ATOM 105 CE MET A 7 1.615 -0.350 -2.135 1.00 0.00 C ATOM 0 H MET A 7 4.588 3.346 0.199 1.00 0.00 H new ATOM 0 HA MET A 7 6.357 1.454 1.634 1.00 0.00 H new ATOM 0 HB2 MET A 7 5.020 -0.340 0.849 1.00 0.00 H new ATOM 0 HB3 MET A 7 3.949 0.796 1.646 1.00 0.00 H new ATOM 0 HG2 MET A 7 3.312 1.708 -0.615 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.302 0.467 -1.358 1.00 0.00 H new ATOM 0 HE1 MET A 7 0.896 -1.153 -2.295 1.00 0.00 H new ATOM 0 HE2 MET A 7 1.121 0.612 -2.273 1.00 0.00 H new ATOM 0 HE3 MET A 7 2.430 -0.445 -2.852 1.00 0.00 H new ATOM 115 N LYS A 8 7.592 0.780 -0.443 1.00 0.00 N ATOM 116 CA LYS A 8 8.513 0.519 -1.541 1.00 0.00 C ATOM 117 C LYS A 8 8.050 -0.748 -2.259 1.00 0.00 C ATOM 118 O LYS A 8 7.754 -1.745 -1.598 1.00 0.00 O ATOM 119 CB LYS A 8 9.939 0.328 -0.993 1.00 0.00 C ATOM 120 CG LYS A 8 10.814 1.572 -1.183 1.00 0.00 C ATOM 121 CD LYS A 8 11.015 1.865 -2.680 1.00 0.00 C ATOM 122 CE LYS A 8 12.485 2.097 -3.051 1.00 0.00 C ATOM 123 NZ LYS A 8 12.648 2.208 -4.515 1.00 0.00 N ATOM 0 H LYS A 8 7.799 0.215 0.381 1.00 0.00 H new ATOM 0 HA LYS A 8 8.523 1.359 -2.235 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.887 0.083 0.068 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.406 -0.520 -1.493 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.348 2.430 -0.698 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.781 1.421 -0.703 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.626 1.031 -3.264 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.433 2.745 -2.954 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.846 3.006 -2.571 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.093 1.275 -2.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.627 2.482 -4.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.437 1.291 -4.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.995 2.929 -4.883 1.00 0.00 H new ATOM 137 N VAL A 9 7.983 -0.703 -3.592 1.00 0.00 N ATOM 138 CA VAL A 9 7.403 -1.750 -4.422 1.00 0.00 C ATOM 139 C VAL A 9 8.389 -2.163 -5.519 1.00 0.00 C ATOM 140 O VAL A 9 8.130 -1.983 -6.708 1.00 0.00 O ATOM 141 CB VAL A 9 6.023 -1.311 -4.960 1.00 0.00 C ATOM 142 CG1 VAL A 9 5.199 -2.561 -5.290 1.00 0.00 C ATOM 143 CG2 VAL A 9 5.220 -0.479 -3.950 1.00 0.00 C ATOM 0 H VAL A 9 8.341 0.084 -4.133 1.00 0.00 H new ATOM 0 HA VAL A 9 7.222 -2.641 -3.821 1.00 0.00 H new ATOM 0 HB VAL A 9 6.209 -0.692 -5.838 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.222 -2.263 -5.671 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.719 -3.150 -6.046 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.070 -3.160 -4.389 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.261 -0.202 -4.388 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.051 -1.066 -3.048 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.777 0.423 -3.697 1.00 0.00 H new ATOM 153 N GLU A 10 9.527 -2.730 -5.111 1.00 0.00 N ATOM 154 CA GLU A 10 10.545 -3.189 -6.040 1.00 0.00 C ATOM 155 C GLU A 10 10.019 -4.343 -6.897 1.00 0.00 C ATOM 156 O GLU A 10 9.125 -5.083 -6.486 1.00 0.00 O ATOM 157 CB GLU A 10 11.807 -3.613 -5.278 1.00 0.00 C ATOM 158 CG GLU A 10 12.377 -2.487 -4.406 1.00 0.00 C ATOM 159 CD GLU A 10 12.659 -1.220 -5.197 1.00 0.00 C ATOM 160 OE1 GLU A 10 13.623 -1.214 -5.992 1.00 0.00 O ATOM 161 OE2 GLU A 10 11.913 -0.242 -4.986 1.00 0.00 O ATOM 0 H GLU A 10 9.762 -2.880 -4.130 1.00 0.00 H new ATOM 0 HA GLU A 10 10.801 -2.364 -6.705 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.575 -4.473 -4.649 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.566 -3.935 -5.991 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.673 -2.261 -3.605 1.00 0.00 H new ATOM 0 HG3 GLU A 10 13.298 -2.829 -3.934 1.00 0.00 H new ATOM 168 N GLY A 11 10.576 -4.496 -8.102 1.00 0.00 N ATOM 169 CA GLY A 11 10.263 -5.608 -8.991 1.00 0.00 C ATOM 170 C GLY A 11 9.038 -5.346 -9.869 1.00 0.00 C ATOM 171 O GLY A 11 8.882 -5.988 -10.907 1.00 0.00 O ATOM 0 H GLY A 11 11.261 -3.845 -8.486 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.124 -5.809 -9.629 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.091 -6.505 -8.395 1.00 0.00 H new ATOM 256 N THR A 18 -0.438 -1.209 -11.579 1.00 0.00 N ATOM 257 CA THR A 18 -0.856 -0.067 -10.780 1.00 0.00 C ATOM 258 C THR A 18 -2.343 -0.228 -10.517 1.00 0.00 C ATOM 259 O THR A 18 -2.715 -0.666 -9.438 1.00 0.00 O ATOM 260 CB THR A 18 -0.542 1.247 -11.509 1.00 0.00 C ATOM 261 OG1 THR A 18 -1.057 1.208 -12.828 1.00 0.00 O ATOM 262 CG2 THR A 18 0.968 1.459 -11.587 1.00 0.00 C ATOM 0 HA THR A 18 -0.315 -0.028 -9.835 1.00 0.00 H new ATOM 0 HB THR A 18 -1.003 2.063 -10.953 1.00 0.00 H new ATOM 0 HG1 THR A 18 -1.048 0.284 -13.155 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.178 2.394 -12.106 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.382 1.503 -10.580 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.424 0.632 -12.131 1.00 0.00 H new ATOM 270 N SER A 19 -3.199 0.071 -11.491 1.00 0.00 N ATOM 271 CA SER A 19 -4.635 0.136 -11.268 1.00 0.00 C ATOM 272 C SER A 19 -5.222 -1.120 -10.648 1.00 0.00 C ATOM 273 O SER A 19 -6.103 -1.027 -9.797 1.00 0.00 O ATOM 274 CB SER A 19 -5.348 0.523 -12.565 1.00 0.00 C ATOM 275 OG SER A 19 -4.684 1.634 -13.138 1.00 0.00 O ATOM 0 H SER A 19 -2.916 0.273 -12.450 1.00 0.00 H new ATOM 0 HA SER A 19 -4.804 0.913 -10.523 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.348 -0.316 -13.260 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.390 0.770 -12.363 1.00 0.00 H new ATOM 0 HG SER A 19 -5.132 1.889 -13.971 1.00 0.00 H new ATOM 281 N THR A 20 -4.705 -2.284 -11.035 1.00 0.00 N ATOM 282 CA THR A 20 -5.019 -3.521 -10.351 1.00 0.00 C ATOM 283 C THR A 20 -4.779 -3.395 -8.847 1.00 0.00 C ATOM 284 O THR A 20 -5.693 -3.619 -8.054 1.00 0.00 O ATOM 285 CB THR A 20 -4.204 -4.654 -10.987 1.00 0.00 C ATOM 286 OG1 THR A 20 -4.798 -4.998 -12.221 1.00 0.00 O ATOM 287 CG2 THR A 20 -4.158 -5.874 -10.073 1.00 0.00 C ATOM 0 H THR A 20 -4.065 -2.389 -11.822 1.00 0.00 H new ATOM 0 HA THR A 20 -6.078 -3.753 -10.465 1.00 0.00 H new ATOM 0 HB THR A 20 -3.180 -4.315 -11.143 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.286 -5.721 -12.640 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.574 -6.663 -10.548 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.695 -5.601 -9.125 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.172 -6.232 -9.892 1.00 0.00 H new ATOM 295 N ILE A 21 -3.549 -3.056 -8.458 1.00 0.00 N ATOM 296 CA ILE A 21 -3.187 -2.842 -7.075 1.00 0.00 C ATOM 297 C ILE A 21 -4.131 -1.793 -6.494 1.00 0.00 C ATOM 298 O ILE A 21 -4.791 -2.070 -5.501 1.00 0.00 O ATOM 299 CB ILE A 21 -1.688 -2.478 -6.987 1.00 0.00 C ATOM 300 CG1 ILE A 21 -0.807 -3.735 -7.103 1.00 0.00 C ATOM 301 CG2 ILE A 21 -1.293 -1.732 -5.713 1.00 0.00 C ATOM 302 CD1 ILE A 21 -0.461 -4.066 -8.551 1.00 0.00 C ATOM 0 H ILE A 21 -2.775 -2.923 -9.109 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.305 -3.742 -6.472 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.521 -1.803 -7.826 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.112 -3.585 -6.537 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.325 -4.582 -6.652 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.225 -1.516 -5.734 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.851 -0.798 -5.651 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.521 -2.349 -4.844 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.162 -4.960 -8.581 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.378 -4.243 -9.113 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.081 -3.231 -8.995 1.00 0.00 H new ATOM 314 N GLU A 22 -4.240 -0.621 -7.121 1.00 0.00 N ATOM 315 CA GLU A 22 -4.979 0.499 -6.569 1.00 0.00 C ATOM 316 C GLU A 22 -6.429 0.110 -6.301 1.00 0.00 C ATOM 317 O GLU A 22 -6.885 0.072 -5.163 1.00 0.00 O ATOM 318 CB GLU A 22 -4.897 1.714 -7.499 1.00 0.00 C ATOM 319 CG GLU A 22 -3.474 2.276 -7.580 1.00 0.00 C ATOM 320 CD GLU A 22 -3.484 3.750 -7.961 1.00 0.00 C ATOM 321 OE1 GLU A 22 -4.320 4.108 -8.816 1.00 0.00 O ATOM 322 OE2 GLU A 22 -2.669 4.488 -7.369 1.00 0.00 O ATOM 0 H GLU A 22 -3.815 -0.428 -8.028 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.524 0.773 -5.617 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.233 1.431 -8.497 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.574 2.490 -7.143 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.975 2.150 -6.619 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.899 1.712 -8.314 1.00 0.00 H new ATOM 329 N GLY A 23 -7.141 -0.184 -7.379 1.00 0.00 N ATOM 330 CA GLY A 23 -8.517 -0.643 -7.386 1.00 0.00 C ATOM 331 C GLY A 23 -8.749 -1.769 -6.381 1.00 0.00 C ATOM 332 O GLY A 23 -9.654 -1.676 -5.555 1.00 0.00 O ATOM 0 H GLY A 23 -6.752 -0.104 -8.319 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.179 0.192 -7.155 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.779 -0.990 -8.386 1.00 0.00 H new ATOM 336 N LYS A 24 -7.953 -2.844 -6.443 1.00 0.00 N ATOM 337 CA LYS A 24 -8.173 -3.985 -5.567 1.00 0.00 C ATOM 338 C LYS A 24 -7.962 -3.589 -4.107 1.00 0.00 C ATOM 339 O LYS A 24 -8.819 -3.844 -3.268 1.00 0.00 O ATOM 340 CB LYS A 24 -7.304 -5.175 -5.992 1.00 0.00 C ATOM 341 CG LYS A 24 -7.650 -6.433 -5.182 1.00 0.00 C ATOM 342 CD LYS A 24 -7.303 -7.695 -5.981 1.00 0.00 C ATOM 343 CE LYS A 24 -7.627 -8.957 -5.167 1.00 0.00 C ATOM 344 NZ LYS A 24 -7.510 -10.189 -5.976 1.00 0.00 N ATOM 0 H LYS A 24 -7.164 -2.941 -7.083 1.00 0.00 H new ATOM 0 HA LYS A 24 -9.210 -4.309 -5.660 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.448 -5.372 -7.054 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.251 -4.928 -5.853 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.102 -6.429 -4.240 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.711 -6.433 -4.933 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.863 -7.705 -6.916 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.245 -7.686 -6.243 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.952 -9.020 -4.313 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.639 -8.881 -4.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.738 -11.015 -5.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.172 -10.143 -6.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.538 -10.277 -6.335 1.00 0.00 H new ATOM 358 N ILE A 25 -6.839 -2.951 -3.787 1.00 0.00 N ATOM 359 CA ILE A 25 -6.562 -2.442 -2.461 1.00 0.00 C ATOM 360 C ILE A 25 -7.685 -1.511 -1.995 1.00 0.00 C ATOM 361 O ILE A 25 -8.119 -1.601 -0.852 1.00 0.00 O ATOM 362 CB ILE A 25 -5.175 -1.780 -2.511 1.00 0.00 C ATOM 363 CG1 ILE A 25 -4.047 -2.785 -2.777 1.00 0.00 C ATOM 364 CG2 ILE A 25 -4.885 -0.923 -1.295 1.00 0.00 C ATOM 365 CD1 ILE A 25 -3.732 -3.595 -1.537 1.00 0.00 C ATOM 0 H ILE A 25 -6.090 -2.774 -4.456 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.536 -3.237 -1.715 1.00 0.00 H new ATOM 0 HB ILE A 25 -5.207 -1.106 -3.367 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.336 -3.454 -3.588 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -3.153 -2.254 -3.105 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.892 -0.483 -1.388 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.629 -0.129 -1.224 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -4.925 -1.540 -0.397 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.929 -4.299 -1.756 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.420 -2.926 -0.735 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.621 -4.144 -1.226 1.00 0.00 H new ATOM 377 N GLY A 26 -8.219 -0.688 -2.895 1.00 0.00 N ATOM 378 CA GLY A 26 -9.370 0.170 -2.662 1.00 0.00 C ATOM 379 C GLY A 26 -10.604 -0.572 -2.143 1.00 0.00 C ATOM 380 O GLY A 26 -11.493 0.063 -1.580 1.00 0.00 O ATOM 0 H GLY A 26 -7.845 -0.600 -3.840 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -9.095 0.943 -1.944 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.627 0.676 -3.592 1.00 0.00 H new ATOM 384 N LYS A 27 -10.692 -1.895 -2.330 1.00 0.00 N ATOM 385 CA LYS A 27 -11.798 -2.699 -1.859 1.00 0.00 C ATOM 386 C LYS A 27 -11.473 -3.256 -0.468 1.00 0.00 C ATOM 387 O LYS A 27 -12.388 -3.676 0.237 1.00 0.00 O ATOM 388 CB LYS A 27 -12.099 -3.758 -2.935 1.00 0.00 C ATOM 389 CG LYS A 27 -12.808 -5.009 -2.419 1.00 0.00 C ATOM 390 CD LYS A 27 -13.138 -5.963 -3.581 1.00 0.00 C ATOM 391 CE LYS A 27 -14.607 -6.405 -3.527 1.00 0.00 C ATOM 392 NZ LYS A 27 -14.967 -7.295 -4.651 1.00 0.00 N ATOM 0 H LYS A 27 -9.979 -2.434 -2.822 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.711 -2.120 -1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -12.714 -3.303 -3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.161 -4.056 -3.404 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -12.176 -5.518 -1.692 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -13.725 -4.727 -1.902 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -12.938 -5.468 -4.531 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.489 -6.838 -3.534 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -14.795 -6.920 -2.585 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -15.250 -5.525 -3.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -15.968 -7.567 -4.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -14.814 -6.797 -5.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -14.373 -8.148 -4.622 1.00 0.00 H new ATOM 406 N LEU A 28 -10.199 -3.303 -0.057 1.00 0.00 N ATOM 407 CA LEU A 28 -9.840 -3.892 1.203 1.00 0.00 C ATOM 408 C LEU A 28 -10.348 -3.065 2.381 1.00 0.00 C ATOM 409 O LEU A 28 -10.183 -1.847 2.462 1.00 0.00 O ATOM 410 CB LEU A 28 -8.333 -4.073 1.313 1.00 0.00 C ATOM 411 CG LEU A 28 -7.683 -5.144 0.425 1.00 0.00 C ATOM 412 CD1 LEU A 28 -7.162 -6.231 1.350 1.00 0.00 C ATOM 413 CD2 LEU A 28 -8.602 -5.842 -0.571 1.00 0.00 C ATOM 0 H LEU A 28 -9.412 -2.935 -0.592 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.319 -4.870 1.242 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.862 -3.117 1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.097 -4.307 2.351 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.930 -4.620 -0.163 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.690 -7.016 0.759 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.431 -5.805 2.037 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.991 -6.653 1.918 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.031 -6.576 -1.140 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.406 -6.345 -0.034 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.027 -5.105 -1.252 1.00 0.00 H new ATOM 425 N GLN A 29 -10.926 -3.789 3.332 1.00 0.00 N ATOM 426 CA GLN A 29 -11.424 -3.268 4.588 1.00 0.00 C ATOM 427 C GLN A 29 -10.322 -2.497 5.325 1.00 0.00 C ATOM 428 O GLN A 29 -9.346 -3.087 5.782 1.00 0.00 O ATOM 429 CB GLN A 29 -12.050 -4.416 5.389 1.00 0.00 C ATOM 430 CG GLN A 29 -11.022 -5.489 5.758 1.00 0.00 C ATOM 431 CD GLN A 29 -11.589 -6.900 5.644 1.00 0.00 C ATOM 432 OE1 GLN A 29 -12.675 -7.184 6.137 1.00 0.00 O ATOM 433 NE2 GLN A 29 -10.878 -7.794 4.962 1.00 0.00 N ATOM 0 H GLN A 29 -11.064 -4.795 3.240 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.215 -2.536 4.424 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.501 -4.019 6.298 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.852 -4.869 4.806 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.153 -5.396 5.106 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.675 -5.321 6.778 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.977 -7.531 4.562 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.234 -8.742 4.839 1.00 0.00 H new ATOM 442 N GLY A 30 -10.470 -1.173 5.419 1.00 0.00 N ATOM 443 CA GLY A 30 -9.530 -0.306 6.116 1.00 0.00 C ATOM 444 C GLY A 30 -8.927 0.743 5.198 1.00 0.00 C ATOM 445 O GLY A 30 -8.518 1.797 5.682 1.00 0.00 O ATOM 0 H GLY A 30 -11.257 -0.672 5.007 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.039 0.188 6.944 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.732 -0.911 6.547 1.00 0.00 H new ATOM 449 N VAL A 31 -8.859 0.479 3.891 1.00 0.00 N ATOM 450 CA VAL A 31 -8.281 1.403 2.948 1.00 0.00 C ATOM 451 C VAL A 31 -9.298 2.495 2.636 1.00 0.00 C ATOM 452 O VAL A 31 -10.476 2.213 2.426 1.00 0.00 O ATOM 453 CB VAL A 31 -7.852 0.601 1.717 1.00 0.00 C ATOM 454 CG1 VAL A 31 -7.621 1.511 0.517 1.00 0.00 C ATOM 455 CG2 VAL A 31 -6.579 -0.184 2.048 1.00 0.00 C ATOM 0 H VAL A 31 -9.206 -0.383 3.470 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.399 1.905 3.345 1.00 0.00 H new ATOM 0 HB VAL A 31 -8.651 -0.092 1.452 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -7.317 0.911 -0.341 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -8.543 2.042 0.281 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.837 2.231 0.752 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -6.268 -0.758 1.175 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.786 0.510 2.328 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.776 -0.863 2.877 1.00 0.00 H new ATOM 465 N GLN A 32 -8.825 3.743 2.610 1.00 0.00 N ATOM 466 CA GLN A 32 -9.608 4.905 2.235 1.00 0.00 C ATOM 467 C GLN A 32 -9.179 5.427 0.866 1.00 0.00 C ATOM 468 O GLN A 32 -10.035 5.745 0.043 1.00 0.00 O ATOM 469 CB GLN A 32 -9.542 5.950 3.348 1.00 0.00 C ATOM 470 CG GLN A 32 -10.837 5.932 4.167 1.00 0.00 C ATOM 471 CD GLN A 32 -11.965 6.652 3.432 1.00 0.00 C ATOM 472 OE1 GLN A 32 -11.869 7.842 3.153 1.00 0.00 O ATOM 473 NE2 GLN A 32 -13.037 5.945 3.087 1.00 0.00 N ATOM 0 H GLN A 32 -7.862 3.971 2.857 1.00 0.00 H new ATOM 0 HA GLN A 32 -10.658 4.632 2.125 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.690 5.748 3.997 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.388 6.940 2.919 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -11.130 4.901 4.367 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -10.666 6.408 5.133 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -13.095 4.956 3.330 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -13.801 6.392 2.580 1.00 0.00 H new ATOM 482 N ARG A 33 -7.871 5.514 0.590 1.00 0.00 N ATOM 483 CA ARG A 33 -7.399 5.954 -0.720 1.00 0.00 C ATOM 484 C ARG A 33 -5.991 5.416 -0.986 1.00 0.00 C ATOM 485 O ARG A 33 -5.295 5.021 -0.051 1.00 0.00 O ATOM 486 CB ARG A 33 -7.479 7.489 -0.804 1.00 0.00 C ATOM 487 CG ARG A 33 -7.503 8.010 -2.246 1.00 0.00 C ATOM 488 CD ARG A 33 -7.995 9.465 -2.264 1.00 0.00 C ATOM 489 NE ARG A 33 -8.067 10.007 -3.632 1.00 0.00 N ATOM 490 CZ ARG A 33 -9.013 9.710 -4.541 1.00 0.00 C ATOM 491 NH1 ARG A 33 -9.998 8.862 -4.228 1.00 0.00 N ATOM 492 NH2 ARG A 33 -8.964 10.264 -5.758 1.00 0.00 N ATOM 0 H ARG A 33 -7.130 5.287 1.253 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.038 5.550 -1.505 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.375 7.829 -0.286 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.625 7.921 -0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.506 7.948 -2.682 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -8.157 7.388 -2.857 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.980 9.520 -1.800 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.325 10.082 -1.665 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.338 10.663 -3.914 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.032 8.440 -3.300 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.715 8.637 -4.917 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.211 10.910 -5.994 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.680 10.041 -6.449 1.00 0.00 H new ATOM 506 N ILE A 34 -5.586 5.399 -2.261 1.00 0.00 N ATOM 507 CA ILE A 34 -4.315 4.861 -2.724 1.00 0.00 C ATOM 508 C ILE A 34 -3.732 5.745 -3.833 1.00 0.00 C ATOM 509 O ILE A 34 -4.493 6.350 -4.587 1.00 0.00 O ATOM 510 CB ILE A 34 -4.495 3.393 -3.156 1.00 0.00 C ATOM 511 CG1 ILE A 34 -3.124 2.809 -3.535 1.00 0.00 C ATOM 512 CG2 ILE A 34 -5.505 3.225 -4.309 1.00 0.00 C ATOM 513 CD1 ILE A 34 -2.997 1.331 -3.175 1.00 0.00 C ATOM 0 H ILE A 34 -6.157 5.773 -3.019 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.591 4.869 -1.910 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.913 2.844 -2.312 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.963 2.934 -4.606 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.340 3.372 -3.028 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.589 2.170 -4.569 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.480 3.600 -3.997 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.162 3.786 -5.178 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.010 0.970 -3.464 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.129 1.206 -2.100 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.761 0.761 -3.703 1.00 0.00 H new ATOM 525 N LYS A 35 -2.400 5.877 -3.865 1.00 0.00 N ATOM 526 CA LYS A 35 -1.622 6.530 -4.910 1.00 0.00 C ATOM 527 C LYS A 35 -0.335 5.719 -5.148 1.00 0.00 C ATOM 528 O LYS A 35 0.626 5.866 -4.393 1.00 0.00 O ATOM 529 CB LYS A 35 -1.247 7.962 -4.486 1.00 0.00 C ATOM 530 CG LYS A 35 -2.418 8.949 -4.377 1.00 0.00 C ATOM 531 CD LYS A 35 -3.006 9.030 -2.957 1.00 0.00 C ATOM 532 CE LYS A 35 -3.951 10.229 -2.793 1.00 0.00 C ATOM 533 NZ LYS A 35 -3.224 11.516 -2.730 1.00 0.00 N ATOM 0 H LYS A 35 -1.810 5.509 -3.119 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.216 6.579 -5.823 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.743 7.916 -3.521 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.527 8.357 -5.203 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.081 9.940 -4.682 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.203 8.652 -5.073 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.546 8.110 -2.735 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.195 9.106 -2.233 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.653 10.252 -3.627 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.540 10.103 -1.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.888 12.278 -2.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.479 11.459 -2.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.793 11.717 -3.655 1.00 0.00 H new ATOM 547 N VAL A 36 -0.294 4.867 -6.174 1.00 0.00 N ATOM 548 CA VAL A 36 0.885 4.094 -6.558 1.00 0.00 C ATOM 549 C VAL A 36 1.696 4.860 -7.606 1.00 0.00 C ATOM 550 O VAL A 36 1.260 4.995 -8.747 1.00 0.00 O ATOM 551 CB VAL A 36 0.456 2.710 -7.079 1.00 0.00 C ATOM 552 CG1 VAL A 36 1.643 1.909 -7.632 1.00 0.00 C ATOM 553 CG2 VAL A 36 -0.175 1.883 -5.956 1.00 0.00 C ATOM 0 H VAL A 36 -1.100 4.692 -6.774 1.00 0.00 H new ATOM 0 HA VAL A 36 1.522 3.944 -5.686 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.262 2.893 -7.878 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.294 0.940 -7.988 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.098 2.456 -8.457 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.381 1.761 -6.844 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.471 0.909 -6.344 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.549 1.748 -5.152 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.052 2.402 -5.571 1.00 0.00 H new ATOM 563 N SER A 37 2.900 5.321 -7.252 1.00 0.00 N ATOM 564 CA SER A 37 3.832 5.946 -8.148 1.00 0.00 C ATOM 565 C SER A 37 4.816 4.887 -8.658 1.00 0.00 C ATOM 566 O SER A 37 5.888 4.665 -8.082 1.00 0.00 O ATOM 567 CB SER A 37 4.522 7.059 -7.369 1.00 0.00 C ATOM 568 OG SER A 37 3.710 8.220 -7.346 1.00 0.00 O ATOM 0 H SER A 37 3.249 5.259 -6.295 1.00 0.00 H new ATOM 0 HA SER A 37 3.346 6.377 -9.023 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.724 6.728 -6.350 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.484 7.289 -7.826 1.00 0.00 H new ATOM 0 HG SER A 37 4.164 8.927 -6.841 1.00 0.00 H new ATOM 574 N LEU A 38 4.470 4.262 -9.788 1.00 0.00 N ATOM 575 CA LEU A 38 5.455 3.525 -10.574 1.00 0.00 C ATOM 576 C LEU A 38 6.606 4.454 -10.989 1.00 0.00 C ATOM 577 O LEU A 38 6.624 5.630 -10.623 1.00 0.00 O ATOM 578 CB LEU A 38 4.801 2.831 -11.784 1.00 0.00 C ATOM 579 CG LEU A 38 4.567 1.318 -11.610 1.00 0.00 C ATOM 580 CD1 LEU A 38 4.037 0.793 -12.940 1.00 0.00 C ATOM 581 CD2 LEU A 38 5.830 0.518 -11.253 1.00 0.00 C ATOM 0 H LEU A 38 3.525 4.253 -10.173 1.00 0.00 H new ATOM 0 HA LEU A 38 5.875 2.734 -9.953 1.00 0.00 H new ATOM 0 HB2 LEU A 38 3.844 3.312 -11.988 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.430 2.989 -12.660 1.00 0.00 H new ATOM 0 HG LEU A 38 3.875 1.188 -10.778 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.857 -0.279 -12.862 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.105 1.301 -13.186 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.771 0.981 -13.724 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.575 -0.537 -11.149 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.571 0.636 -12.043 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.240 0.886 -10.313 1.00 0.00 H new ATOM 593 N ASP A 39 7.605 3.885 -11.672 1.00 0.00 N ATOM 594 CA ASP A 39 8.916 4.443 -11.969 1.00 0.00 C ATOM 595 C ASP A 39 9.715 4.563 -10.688 1.00 0.00 C ATOM 596 O ASP A 39 10.766 3.944 -10.545 1.00 0.00 O ATOM 597 CB ASP A 39 8.852 5.805 -12.651 1.00 0.00 C ATOM 598 CG ASP A 39 8.285 5.739 -14.065 1.00 0.00 C ATOM 599 OD1 ASP A 39 7.126 5.287 -14.201 1.00 0.00 O ATOM 600 OD2 ASP A 39 9.026 6.138 -14.988 1.00 0.00 O ATOM 0 H ASP A 39 7.503 2.947 -12.060 1.00 0.00 H new ATOM 0 HA ASP A 39 9.398 3.759 -12.668 1.00 0.00 H new ATOM 0 HB2 ASP A 39 8.238 6.477 -12.051 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.853 6.234 -12.687 1.00 0.00 H new ATOM 605 N ASN A 40 9.208 5.360 -9.744 1.00 0.00 N ATOM 606 CA ASN A 40 9.909 5.600 -8.499 1.00 0.00 C ATOM 607 C ASN A 40 9.955 4.327 -7.630 1.00 0.00 C ATOM 608 O ASN A 40 10.747 4.228 -6.691 1.00 0.00 O ATOM 609 CB ASN A 40 9.301 6.782 -7.734 1.00 0.00 C ATOM 610 CG ASN A 40 10.318 7.389 -6.765 1.00 0.00 C ATOM 611 OD1 ASN A 40 11.409 7.763 -7.181 1.00 0.00 O ATOM 612 ND2 ASN A 40 10.002 7.530 -5.479 1.00 0.00 N ATOM 0 H ASN A 40 8.315 5.846 -9.826 1.00 0.00 H new ATOM 0 HA ASN A 40 10.937 5.867 -8.744 1.00 0.00 H new ATOM 0 HB2 ASN A 40 8.966 7.543 -8.439 1.00 0.00 H new ATOM 0 HB3 ASN A 40 8.422 6.449 -7.183 1.00 0.00 H new ATOM 0 HD21 ASN A 40 10.669 7.951 -4.833 1.00 0.00 H new ATOM 0 HD22 ASN A 40 9.092 7.217 -5.140 1.00 0.00 H new ATOM 619 N GLN A 41 9.074 3.361 -7.942 1.00 0.00 N ATOM 620 CA GLN A 41 8.890 2.074 -7.266 1.00 0.00 C ATOM 621 C GLN A 41 8.346 2.278 -5.876 1.00 0.00 C ATOM 622 O GLN A 41 8.783 1.665 -4.902 1.00 0.00 O ATOM 623 CB GLN A 41 10.170 1.261 -7.205 1.00 0.00 C ATOM 624 CG GLN A 41 10.721 1.134 -8.606 1.00 0.00 C ATOM 625 CD GLN A 41 11.811 0.071 -8.567 1.00 0.00 C ATOM 626 OE1 GLN A 41 11.600 -1.073 -8.962 1.00 0.00 O ATOM 627 NE2 GLN A 41 12.946 0.426 -7.971 1.00 0.00 N ATOM 0 H GLN A 41 8.431 3.470 -8.726 1.00 0.00 H new ATOM 0 HA GLN A 41 8.171 1.509 -7.859 1.00 0.00 H new ATOM 0 HB2 GLN A 41 10.897 1.747 -6.554 1.00 0.00 H new ATOM 0 HB3 GLN A 41 9.973 0.275 -6.784 1.00 0.00 H new ATOM 0 HG2 GLN A 41 9.934 0.852 -9.305 1.00 0.00 H new ATOM 0 HG3 GLN A 41 11.125 2.087 -8.948 1.00 0.00 H new ATOM 0 HE21 GLN A 41 13.079 1.388 -7.659 1.00 0.00 H new ATOM 0 HE22 GLN A 41 13.683 -0.264 -7.826 1.00 0.00 H new ATOM 636 N GLU A 42 7.403 3.198 -5.817 1.00 0.00 N ATOM 637 CA GLU A 42 6.964 3.749 -4.549 1.00 0.00 C ATOM 638 C GLU A 42 5.469 4.045 -4.547 1.00 0.00 C ATOM 639 O GLU A 42 4.911 4.478 -5.549 1.00 0.00 O ATOM 640 CB GLU A 42 7.825 4.975 -4.236 1.00 0.00 C ATOM 641 CG GLU A 42 7.958 5.154 -2.726 1.00 0.00 C ATOM 642 CD GLU A 42 8.911 6.282 -2.408 1.00 0.00 C ATOM 643 OE1 GLU A 42 8.648 7.385 -2.939 1.00 0.00 O ATOM 644 OE2 GLU A 42 9.793 6.079 -1.551 1.00 0.00 O ATOM 0 H GLU A 42 6.925 3.580 -6.633 1.00 0.00 H new ATOM 0 HA GLU A 42 7.102 3.017 -3.754 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.812 4.859 -4.684 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.377 5.865 -4.677 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.980 5.363 -2.291 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.317 4.229 -2.275 1.00 0.00 H new ATOM 651 N ALA A 43 4.794 3.801 -3.427 1.00 0.00 N ATOM 652 CA ALA A 43 3.356 3.989 -3.338 1.00 0.00 C ATOM 653 C ALA A 43 2.997 4.596 -1.990 1.00 0.00 C ATOM 654 O ALA A 43 3.705 4.368 -1.011 1.00 0.00 O ATOM 655 CB ALA A 43 2.671 2.645 -3.554 1.00 0.00 C ATOM 0 H ALA A 43 5.227 3.470 -2.565 1.00 0.00 H new ATOM 0 HA ALA A 43 3.013 4.680 -4.108 1.00 0.00 H new ATOM 0 HB1 ALA A 43 1.590 2.773 -3.490 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.932 2.257 -4.539 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.999 1.942 -2.788 1.00 0.00 H new ATOM 661 N THR A 44 1.906 5.361 -1.949 1.00 0.00 N ATOM 662 CA THR A 44 1.427 6.077 -0.798 1.00 0.00 C ATOM 663 C THR A 44 -0.056 5.736 -0.672 1.00 0.00 C ATOM 664 O THR A 44 -0.811 5.949 -1.619 1.00 0.00 O ATOM 665 CB THR A 44 1.660 7.571 -1.036 1.00 0.00 C ATOM 666 OG1 THR A 44 3.047 7.848 -1.117 1.00 0.00 O ATOM 667 CG2 THR A 44 1.063 8.376 0.111 1.00 0.00 C ATOM 0 H THR A 44 1.312 5.496 -2.767 1.00 0.00 H new ATOM 0 HA THR A 44 1.940 5.808 0.125 1.00 0.00 H new ATOM 0 HB THR A 44 1.181 7.849 -1.975 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.181 8.807 -1.271 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.232 9.439 -0.064 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.008 8.184 0.171 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.538 8.082 1.047 1.00 0.00 H new ATOM 675 N ILE A 45 -0.470 5.172 0.462 1.00 0.00 N ATOM 676 CA ILE A 45 -1.825 4.702 0.708 1.00 0.00 C ATOM 677 C ILE A 45 -2.328 5.346 1.995 1.00 0.00 C ATOM 678 O ILE A 45 -1.510 5.811 2.789 1.00 0.00 O ATOM 679 CB ILE A 45 -1.838 3.165 0.788 1.00 0.00 C ATOM 680 CG1 ILE A 45 -0.944 2.566 -0.306 1.00 0.00 C ATOM 681 CG2 ILE A 45 -3.254 2.599 0.628 1.00 0.00 C ATOM 682 CD1 ILE A 45 0.460 2.281 0.214 1.00 0.00 C ATOM 0 H ILE A 45 0.151 5.027 1.258 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.490 4.986 -0.108 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.461 2.894 1.774 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -1.390 1.643 -0.677 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.888 3.255 -1.149 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -3.220 1.511 0.690 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.893 2.988 1.421 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.657 2.895 -0.341 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.066 1.858 -0.587 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.915 3.209 0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 45 0.405 1.572 1.040 1.00 0.00 H new ATOM 694 N VAL A 46 -3.647 5.393 2.201 1.00 0.00 N ATOM 695 CA VAL A 46 -4.253 5.958 3.395 1.00 0.00 C ATOM 696 C VAL A 46 -5.259 4.960 3.983 1.00 0.00 C ATOM 697 O VAL A 46 -6.186 4.530 3.289 1.00 0.00 O ATOM 698 CB VAL A 46 -4.745 7.387 3.128 1.00 0.00 C ATOM 699 CG1 VAL A 46 -6.130 7.404 2.538 1.00 0.00 C ATOM 700 CG2 VAL A 46 -4.748 8.222 4.404 1.00 0.00 C ATOM 0 H VAL A 46 -4.327 5.033 1.531 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.524 6.099 4.193 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.048 7.819 2.410 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -6.439 8.435 2.365 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -6.129 6.862 1.592 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.826 6.928 3.229 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -5.102 9.228 4.179 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.408 7.761 5.139 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -3.737 8.274 4.807 1.00 0.00 H new ATOM 710 N TYR A 47 -5.008 4.517 5.221 1.00 0.00 N ATOM 711 CA TYR A 47 -5.743 3.458 5.914 1.00 0.00 C ATOM 712 C TYR A 47 -5.531 3.581 7.426 1.00 0.00 C ATOM 713 O TYR A 47 -4.865 4.516 7.860 1.00 0.00 O ATOM 714 CB TYR A 47 -5.298 2.085 5.400 1.00 0.00 C ATOM 715 CG TYR A 47 -3.841 1.744 5.631 1.00 0.00 C ATOM 716 CD1 TYR A 47 -3.453 1.030 6.780 1.00 0.00 C ATOM 717 CD2 TYR A 47 -2.905 1.974 4.609 1.00 0.00 C ATOM 718 CE1 TYR A 47 -2.192 0.415 6.829 1.00 0.00 C ATOM 719 CE2 TYR A 47 -1.645 1.361 4.665 1.00 0.00 C ATOM 720 CZ TYR A 47 -1.315 0.524 5.739 1.00 0.00 C ATOM 721 OH TYR A 47 -0.181 -0.226 5.677 1.00 0.00 O ATOM 0 H TYR A 47 -4.255 4.905 5.789 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.809 3.564 5.710 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.912 1.321 5.877 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.500 2.034 4.330 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.124 0.955 7.623 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.155 2.622 3.782 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.897 -0.142 7.706 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.927 1.535 3.878 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.161 -0.852 6.431 1.00 0.00 H new ATOM 731 N GLN A 48 -6.105 2.689 8.250 1.00 0.00 N ATOM 732 CA GLN A 48 -5.933 2.714 9.688 1.00 0.00 C ATOM 733 C GLN A 48 -5.965 1.325 10.346 1.00 0.00 C ATOM 734 O GLN A 48 -6.744 0.473 9.914 1.00 0.00 O ATOM 735 CB GLN A 48 -6.975 3.648 10.292 1.00 0.00 C ATOM 736 CG GLN A 48 -8.276 3.670 9.497 1.00 0.00 C ATOM 737 CD GLN A 48 -9.350 4.526 10.157 1.00 0.00 C ATOM 738 OE1 GLN A 48 -9.102 5.177 11.171 1.00 0.00 O ATOM 739 NE2 GLN A 48 -10.543 4.559 9.575 1.00 0.00 N ATOM 0 H GLN A 48 -6.703 1.930 7.922 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.930 3.089 9.893 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.185 3.338 11.316 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.567 4.658 10.342 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.079 4.050 8.495 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -8.646 2.651 9.385 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -10.716 4.007 8.735 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -11.286 5.136 9.968 1.00 0.00 H new ATOM 748 N PRO A 49 -5.158 1.104 11.409 1.00 0.00 N ATOM 749 CA PRO A 49 -5.149 -0.126 12.192 1.00 0.00 C ATOM 750 C PRO A 49 -6.453 -0.278 12.973 1.00 0.00 C ATOM 751 O PRO A 49 -6.515 -0.034 14.177 1.00 0.00 O ATOM 752 CB PRO A 49 -3.943 -0.036 13.134 1.00 0.00 C ATOM 753 CG PRO A 49 -3.712 1.466 13.283 1.00 0.00 C ATOM 754 CD PRO A 49 -4.176 2.038 11.944 1.00 0.00 C ATOM 0 HA PRO A 49 -5.069 -1.003 11.549 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -4.150 -0.507 14.095 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -3.070 -0.536 12.715 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -4.284 1.879 14.114 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -2.663 1.693 13.474 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -4.614 3.027 12.076 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.336 2.151 11.259 1.00 0.00 H new ATOM 762 N HIS A 50 -7.498 -0.695 12.267 1.00 0.00 N ATOM 763 CA HIS A 50 -8.761 -1.141 12.833 1.00 0.00 C ATOM 764 C HIS A 50 -9.248 -2.319 12.000 1.00 0.00 C ATOM 765 O HIS A 50 -9.515 -3.392 12.532 1.00 0.00 O ATOM 766 CB HIS A 50 -9.780 0.011 12.847 1.00 0.00 C ATOM 767 CG HIS A 50 -9.951 0.635 14.209 1.00 0.00 C ATOM 768 ND1 HIS A 50 -8.951 0.877 15.123 1.00 0.00 N ATOM 769 CD2 HIS A 50 -11.142 0.938 14.816 1.00 0.00 C ATOM 770 CE1 HIS A 50 -9.528 1.322 16.252 1.00 0.00 C ATOM 771 NE2 HIS A 50 -10.863 1.381 16.111 1.00 0.00 N ATOM 0 H HIS A 50 -7.486 -0.732 11.248 1.00 0.00 H new ATOM 0 HA HIS A 50 -8.634 -1.456 13.869 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -9.462 0.778 12.140 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -10.744 -0.361 12.501 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -7.951 0.743 14.971 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -12.122 0.850 14.372 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -8.992 1.595 17.149 1.00 0.00 H new ATOM 779 N LEU A 51 -9.351 -2.106 10.687 1.00 0.00 N ATOM 780 CA LEU A 51 -9.842 -3.120 9.766 1.00 0.00 C ATOM 781 C LEU A 51 -8.697 -3.920 9.132 1.00 0.00 C ATOM 782 O LEU A 51 -8.938 -5.027 8.662 1.00 0.00 O ATOM 783 CB LEU A 51 -10.729 -2.455 8.711 1.00 0.00 C ATOM 784 CG LEU A 51 -12.047 -1.920 9.297 1.00 0.00 C ATOM 785 CD1 LEU A 51 -12.623 -0.832 8.383 1.00 0.00 C ATOM 786 CD2 LEU A 51 -13.088 -3.035 9.460 1.00 0.00 C ATOM 0 H LEU A 51 -9.096 -1.226 10.238 1.00 0.00 H new ATOM 0 HA LEU A 51 -10.439 -3.842 10.322 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.182 -1.634 8.247 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.952 -3.175 7.923 1.00 0.00 H new ATOM 0 HG LEU A 51 -11.824 -1.508 10.281 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.556 -0.459 8.805 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.909 -0.012 8.298 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.814 -1.250 7.395 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.005 -2.618 9.876 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.300 -3.480 8.488 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -12.699 -3.800 10.132 1.00 0.00 H new ATOM 798 N ILE A 52 -7.467 -3.382 9.108 1.00 0.00 N ATOM 799 CA ILE A 52 -6.314 -4.018 8.499 1.00 0.00 C ATOM 800 C ILE A 52 -5.228 -4.218 9.549 1.00 0.00 C ATOM 801 O ILE A 52 -5.054 -3.352 10.407 1.00 0.00 O ATOM 802 CB ILE A 52 -5.874 -3.172 7.303 1.00 0.00 C ATOM 803 CG1 ILE A 52 -4.853 -3.879 6.417 1.00 0.00 C ATOM 804 CG2 ILE A 52 -5.287 -1.841 7.744 1.00 0.00 C ATOM 805 CD1 ILE A 52 -5.455 -5.126 5.789 1.00 0.00 C ATOM 0 H ILE A 52 -7.254 -2.475 9.523 1.00 0.00 H new ATOM 0 HA ILE A 52 -6.552 -5.012 8.121 1.00 0.00 H new ATOM 0 HB ILE A 52 -6.781 -3.005 6.722 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.512 -3.201 5.635 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.978 -4.150 7.008 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.986 -1.268 6.867 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -6.036 -1.281 8.304 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.418 -2.019 8.377 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.709 -5.614 5.162 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -5.773 -5.812 6.574 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.315 -4.848 5.180 1.00 0.00 H new ATOM 817 N SER A 53 -4.445 -5.299 9.466 1.00 0.00 N ATOM 818 CA SER A 53 -3.414 -5.608 10.465 1.00 0.00 C ATOM 819 C SER A 53 -2.166 -4.727 10.392 1.00 0.00 C ATOM 820 O SER A 53 -1.085 -5.135 10.810 1.00 0.00 O ATOM 821 CB SER A 53 -3.030 -7.079 10.387 1.00 0.00 C ATOM 822 OG SER A 53 -3.977 -7.878 11.065 1.00 0.00 O ATOM 0 H SER A 53 -4.506 -5.981 8.710 1.00 0.00 H new ATOM 0 HA SER A 53 -3.868 -5.385 11.431 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.966 -7.389 9.344 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.043 -7.226 10.825 1.00 0.00 H new ATOM 0 HG SER A 53 -3.715 -8.820 11.003 1.00 0.00 H new ATOM 828 N VAL A 54 -2.302 -3.524 9.846 1.00 0.00 N ATOM 829 CA VAL A 54 -1.262 -2.535 9.629 1.00 0.00 C ATOM 830 C VAL A 54 -0.366 -2.978 8.476 1.00 0.00 C ATOM 831 O VAL A 54 -0.252 -2.293 7.462 1.00 0.00 O ATOM 832 CB VAL A 54 -0.557 -2.164 10.956 1.00 0.00 C ATOM 833 CG1 VAL A 54 0.949 -2.439 10.969 1.00 0.00 C ATOM 834 CG2 VAL A 54 -0.765 -0.679 11.240 1.00 0.00 C ATOM 0 H VAL A 54 -3.211 -3.194 9.521 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.685 -1.585 9.303 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.007 -2.800 11.718 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.363 -2.150 11.935 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.126 -3.501 10.801 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.431 -1.861 10.180 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.270 -0.414 12.174 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.343 -0.090 10.426 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.832 -0.470 11.323 1.00 0.00 H new ATOM 844 N GLU A 55 0.221 -4.156 8.632 1.00 0.00 N ATOM 845 CA GLU A 55 1.188 -4.732 7.735 1.00 0.00 C ATOM 846 C GLU A 55 0.470 -5.374 6.549 1.00 0.00 C ATOM 847 O GLU A 55 0.917 -5.214 5.412 1.00 0.00 O ATOM 848 CB GLU A 55 2.031 -5.729 8.534 1.00 0.00 C ATOM 849 CG GLU A 55 3.498 -5.743 8.097 1.00 0.00 C ATOM 850 CD GLU A 55 4.313 -4.523 8.507 1.00 0.00 C ATOM 851 OE1 GLU A 55 3.745 -3.625 9.161 1.00 0.00 O ATOM 852 OE2 GLU A 55 5.501 -4.523 8.116 1.00 0.00 O ATOM 0 H GLU A 55 0.019 -4.758 9.430 1.00 0.00 H new ATOM 0 HA GLU A 55 1.854 -3.976 7.319 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.974 -5.480 9.594 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.612 -6.728 8.418 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.974 -6.632 8.510 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.535 -5.836 7.012 1.00 0.00 H new ATOM 859 N GLU A 56 -0.641 -6.087 6.815 1.00 0.00 N ATOM 860 CA GLU A 56 -1.376 -6.857 5.811 1.00 0.00 C ATOM 861 C GLU A 56 -1.486 -6.107 4.489 1.00 0.00 C ATOM 862 O GLU A 56 -1.170 -6.650 3.431 1.00 0.00 O ATOM 863 CB GLU A 56 -2.792 -7.140 6.313 1.00 0.00 C ATOM 864 CG GLU A 56 -2.969 -8.529 6.919 1.00 0.00 C ATOM 865 CD GLU A 56 -4.418 -8.709 7.356 1.00 0.00 C ATOM 866 OE1 GLU A 56 -4.916 -7.763 8.011 1.00 0.00 O ATOM 867 OE2 GLU A 56 -4.992 -9.759 7.001 1.00 0.00 O ATOM 0 H GLU A 56 -1.053 -6.141 7.747 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.825 -7.783 5.648 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.058 -6.392 7.060 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.490 -7.025 5.484 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.700 -9.293 6.190 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.302 -8.653 7.772 1.00 0.00 H new ATOM 874 N MET A 57 -1.942 -4.856 4.584 1.00 0.00 N ATOM 875 CA MET A 57 -2.164 -3.966 3.473 1.00 0.00 C ATOM 876 C MET A 57 -1.048 -4.083 2.429 1.00 0.00 C ATOM 877 O MET A 57 -1.288 -4.434 1.276 1.00 0.00 O ATOM 878 CB MET A 57 -2.288 -2.556 4.065 1.00 0.00 C ATOM 879 CG MET A 57 -3.458 -1.833 3.424 1.00 0.00 C ATOM 880 SD MET A 57 -3.309 -1.492 1.657 1.00 0.00 S ATOM 881 CE MET A 57 -1.737 -0.616 1.541 1.00 0.00 C ATOM 0 H MET A 57 -2.172 -4.430 5.482 1.00 0.00 H new ATOM 0 HA MET A 57 -3.075 -4.222 2.932 1.00 0.00 H new ATOM 0 HB2 MET A 57 -2.432 -2.616 5.144 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.367 -1.998 3.896 1.00 0.00 H new ATOM 0 HG2 MET A 57 -4.358 -2.427 3.584 1.00 0.00 H new ATOM 0 HG3 MET A 57 -3.604 -0.887 3.945 1.00 0.00 H new ATOM 0 HE1 MET A 57 -1.558 -0.325 0.506 1.00 0.00 H new ATOM 0 HE2 MET A 57 -1.770 0.275 2.168 1.00 0.00 H new ATOM 0 HE3 MET A 57 -0.931 -1.268 1.879 1.00 0.00 H new ATOM 891 N LYS A 58 0.189 -3.804 2.845 1.00 0.00 N ATOM 892 CA LYS A 58 1.355 -3.967 1.997 1.00 0.00 C ATOM 893 C LYS A 58 1.725 -5.431 1.811 1.00 0.00 C ATOM 894 O LYS A 58 2.120 -5.829 0.715 1.00 0.00 O ATOM 895 CB LYS A 58 2.521 -3.138 2.547 1.00 0.00 C ATOM 896 CG LYS A 58 3.868 -3.449 1.875 1.00 0.00 C ATOM 897 CD LYS A 58 3.863 -3.218 0.355 1.00 0.00 C ATOM 898 CE LYS A 58 4.827 -4.100 -0.429 1.00 0.00 C ATOM 899 NZ LYS A 58 4.612 -5.535 -0.178 1.00 0.00 N ATOM 0 H LYS A 58 0.403 -3.459 3.781 1.00 0.00 H new ATOM 0 HA LYS A 58 1.112 -3.593 1.002 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.296 -2.079 2.418 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.609 -3.317 3.619 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.642 -2.828 2.326 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.134 -4.487 2.076 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.853 -3.385 -0.020 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.107 -2.174 0.160 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.712 -3.900 -1.494 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.851 -3.838 -0.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.939 -6.084 -0.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.146 -5.823 0.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 3.599 -5.713 -0.025 1.00 0.00 H new ATOM 913 N LYS A 59 1.708 -6.235 2.869 1.00 0.00 N ATOM 914 CA LYS A 59 2.175 -7.607 2.762 1.00 0.00 C ATOM 915 C LYS A 59 1.414 -8.398 1.697 1.00 0.00 C ATOM 916 O LYS A 59 2.001 -9.281 1.074 1.00 0.00 O ATOM 917 CB LYS A 59 2.164 -8.303 4.120 1.00 0.00 C ATOM 918 CG LYS A 59 3.164 -7.674 5.097 1.00 0.00 C ATOM 919 CD LYS A 59 4.623 -7.675 4.605 1.00 0.00 C ATOM 920 CE LYS A 59 5.597 -7.750 5.795 1.00 0.00 C ATOM 921 NZ LYS A 59 6.997 -7.548 5.374 1.00 0.00 N ATOM 0 H LYS A 59 1.381 -5.963 3.796 1.00 0.00 H new ATOM 0 HA LYS A 59 3.212 -7.570 2.427 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.162 -8.252 4.545 1.00 0.00 H new ATOM 0 HB3 LYS A 59 2.401 -9.359 3.988 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.861 -6.646 5.295 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.113 -8.210 6.045 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.787 -8.523 3.940 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.817 -6.773 4.025 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.327 -6.995 6.533 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.501 -8.720 6.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 7.636 -7.836 6.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 7.191 -8.122 4.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 7.152 -6.543 5.154 1.00 0.00 H new ATOM 935 N GLN A 60 0.162 -8.040 1.394 1.00 0.00 N ATOM 936 CA GLN A 60 -0.545 -8.684 0.302 1.00 0.00 C ATOM 937 C GLN A 60 0.241 -8.479 -0.994 1.00 0.00 C ATOM 938 O GLN A 60 0.433 -9.413 -1.766 1.00 0.00 O ATOM 939 CB GLN A 60 -2.025 -8.268 0.269 1.00 0.00 C ATOM 940 CG GLN A 60 -2.343 -7.209 -0.783 1.00 0.00 C ATOM 941 CD GLN A 60 -3.815 -6.814 -0.770 1.00 0.00 C ATOM 942 OE1 GLN A 60 -4.339 -6.396 0.253 1.00 0.00 O ATOM 943 NE2 GLN A 60 -4.497 -6.921 -1.908 1.00 0.00 N ATOM 0 H GLN A 60 -0.368 -7.320 1.884 1.00 0.00 H new ATOM 0 HA GLN A 60 -0.594 -9.763 0.450 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.637 -9.150 0.080 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -2.308 -7.888 1.251 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -1.729 -6.326 -0.605 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -2.078 -7.588 -1.770 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.036 -7.273 -2.747 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -5.480 -6.651 -1.941 1.00 0.00 H new ATOM 952 N ILE A 61 0.767 -7.268 -1.197 1.00 0.00 N ATOM 953 CA ILE A 61 1.599 -6.953 -2.347 1.00 0.00 C ATOM 954 C ILE A 61 2.890 -7.788 -2.344 1.00 0.00 C ATOM 955 O ILE A 61 3.370 -8.140 -3.418 1.00 0.00 O ATOM 956 CB ILE A 61 1.841 -5.438 -2.485 1.00 0.00 C ATOM 957 CG1 ILE A 61 0.581 -4.695 -2.974 1.00 0.00 C ATOM 958 CG2 ILE A 61 2.965 -5.120 -3.483 1.00 0.00 C ATOM 959 CD1 ILE A 61 -0.097 -4.000 -1.804 1.00 0.00 C ATOM 0 H ILE A 61 0.624 -6.481 -0.564 1.00 0.00 H new ATOM 0 HA ILE A 61 1.056 -7.239 -3.247 1.00 0.00 H new ATOM 0 HB ILE A 61 2.117 -5.102 -1.486 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.852 -3.963 -3.735 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.109 -5.399 -3.440 1.00 0.00 H new ATOM 0 HG21 ILE A 61 3.100 -4.040 -3.547 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.893 -5.582 -3.145 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.701 -5.512 -4.465 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -0.986 -3.477 -2.157 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.384 -4.741 -1.057 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.592 -3.283 -1.358 1.00 0.00 H new ATOM 971 N GLU A 62 3.466 -8.110 -1.172 1.00 0.00 N ATOM 972 CA GLU A 62 4.575 -9.070 -1.148 1.00 0.00 C ATOM 973 C GLU A 62 4.061 -10.408 -1.686 1.00 0.00 C ATOM 974 O GLU A 62 4.644 -10.988 -2.596 1.00 0.00 O ATOM 975 CB GLU A 62 5.159 -9.303 0.252 1.00 0.00 C ATOM 976 CG GLU A 62 5.919 -8.101 0.814 1.00 0.00 C ATOM 977 CD GLU A 62 7.082 -8.547 1.691 1.00 0.00 C ATOM 978 OE1 GLU A 62 7.989 -9.203 1.142 1.00 0.00 O ATOM 979 OE2 GLU A 62 7.026 -8.236 2.900 1.00 0.00 O ATOM 0 H GLU A 62 3.193 -7.735 -0.264 1.00 0.00 H new ATOM 0 HA GLU A 62 5.374 -8.653 -1.760 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.349 -9.560 0.935 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.830 -10.161 0.217 1.00 0.00 H new ATOM 0 HG2 GLU A 62 6.293 -7.488 -0.006 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.240 -7.477 1.395 1.00 0.00 H new ATOM 986 N ALA A 63 2.957 -10.886 -1.100 1.00 0.00 N ATOM 987 CA ALA A 63 2.374 -12.189 -1.391 1.00 0.00 C ATOM 988 C ALA A 63 2.044 -12.371 -2.875 1.00 0.00 C ATOM 989 O ALA A 63 2.139 -13.487 -3.380 1.00 0.00 O ATOM 990 CB ALA A 63 1.146 -12.425 -0.506 1.00 0.00 C ATOM 0 H ALA A 63 2.437 -10.362 -0.396 1.00 0.00 H new ATOM 0 HA ALA A 63 3.124 -12.945 -1.158 1.00 0.00 H new ATOM 0 HB1 ALA A 63 0.717 -13.402 -0.731 1.00 0.00 H new ATOM 0 HB2 ALA A 63 1.441 -12.391 0.543 1.00 0.00 H new ATOM 0 HB3 ALA A 63 0.404 -11.650 -0.699 1.00 0.00 H new ATOM 996 N MET A 64 1.682 -11.294 -3.586 1.00 0.00 N ATOM 997 CA MET A 64 1.526 -11.327 -5.041 1.00 0.00 C ATOM 998 C MET A 64 2.765 -11.925 -5.725 1.00 0.00 C ATOM 999 O MET A 64 2.636 -12.611 -6.736 1.00 0.00 O ATOM 1000 CB MET A 64 1.265 -9.919 -5.599 1.00 0.00 C ATOM 1001 CG MET A 64 -0.029 -9.267 -5.093 1.00 0.00 C ATOM 1002 SD MET A 64 -1.600 -10.033 -5.562 1.00 0.00 S ATOM 1003 CE MET A 64 -1.804 -9.342 -7.217 1.00 0.00 C ATOM 0 H MET A 64 1.491 -10.383 -3.169 1.00 0.00 H new ATOM 0 HA MET A 64 0.667 -11.962 -5.256 1.00 0.00 H new ATOM 0 HB2 MET A 64 2.107 -9.277 -5.340 1.00 0.00 H new ATOM 0 HB3 MET A 64 1.229 -9.973 -6.687 1.00 0.00 H new ATOM 0 HG2 MET A 64 0.016 -9.235 -4.004 1.00 0.00 H new ATOM 0 HG3 MET A 64 -0.042 -8.235 -5.442 1.00 0.00 H new ATOM 0 HE1 MET A 64 -2.730 -9.714 -7.655 1.00 0.00 H new ATOM 0 HE2 MET A 64 -1.843 -8.254 -7.155 1.00 0.00 H new ATOM 0 HE3 MET A 64 -0.962 -9.640 -7.842 1.00 0.00 H new ATOM 1013 N GLY A 65 3.961 -11.646 -5.190 1.00 0.00 N ATOM 1014 CA GLY A 65 5.221 -12.188 -5.673 1.00 0.00 C ATOM 1015 C GLY A 65 6.347 -11.164 -5.553 1.00 0.00 C ATOM 1016 O GLY A 65 7.489 -11.526 -5.279 1.00 0.00 O ATOM 0 H GLY A 65 4.073 -11.022 -4.391 1.00 0.00 H new ATOM 0 HA2 GLY A 65 5.477 -13.082 -5.104 1.00 0.00 H new ATOM 0 HA3 GLY A 65 5.113 -12.493 -6.714 1.00 0.00 H new ATOM 1020 N PHE A 66 6.041 -9.885 -5.790 1.00 0.00 N ATOM 1021 CA PHE A 66 7.042 -8.828 -5.846 1.00 0.00 C ATOM 1022 C PHE A 66 7.648 -8.596 -4.456 1.00 0.00 C ATOM 1023 O PHE A 66 6.919 -8.159 -3.567 1.00 0.00 O ATOM 1024 CB PHE A 66 6.397 -7.540 -6.371 1.00 0.00 C ATOM 1025 CG PHE A 66 5.875 -7.660 -7.789 1.00 0.00 C ATOM 1026 CD1 PHE A 66 6.787 -7.832 -8.846 1.00 0.00 C ATOM 1027 CD2 PHE A 66 4.492 -7.697 -8.047 1.00 0.00 C ATOM 1028 CE1 PHE A 66 6.322 -8.046 -10.152 1.00 0.00 C ATOM 1029 CE2 PHE A 66 4.026 -7.913 -9.357 1.00 0.00 C ATOM 1030 CZ PHE A 66 4.942 -8.083 -10.411 1.00 0.00 C ATOM 0 H PHE A 66 5.088 -9.558 -5.948 1.00 0.00 H new ATOM 0 HA PHE A 66 7.843 -9.127 -6.523 1.00 0.00 H new ATOM 0 HB2 PHE A 66 5.575 -7.260 -5.712 1.00 0.00 H new ATOM 0 HB3 PHE A 66 7.129 -6.733 -6.329 1.00 0.00 H new ATOM 0 HD1 PHE A 66 7.849 -7.799 -8.651 1.00 0.00 H new ATOM 0 HD2 PHE A 66 3.788 -7.560 -7.239 1.00 0.00 H new ATOM 0 HE1 PHE A 66 7.026 -8.183 -10.960 1.00 0.00 H new ATOM 0 HE2 PHE A 66 2.965 -7.948 -9.553 1.00 0.00 H new ATOM 0 HZ PHE A 66 4.585 -8.242 -11.418 1.00 0.00 H new ATOM 1040 N PRO A 67 8.950 -8.853 -4.238 1.00 0.00 N ATOM 1041 CA PRO A 67 9.574 -8.671 -2.936 1.00 0.00 C ATOM 1042 C PRO A 67 9.610 -7.178 -2.611 1.00 0.00 C ATOM 1043 O PRO A 67 10.435 -6.446 -3.152 1.00 0.00 O ATOM 1044 CB PRO A 67 10.976 -9.272 -3.066 1.00 0.00 C ATOM 1045 CG PRO A 67 11.299 -9.124 -4.553 1.00 0.00 C ATOM 1046 CD PRO A 67 9.935 -9.267 -5.229 1.00 0.00 C ATOM 0 HA PRO A 67 9.033 -9.157 -2.124 1.00 0.00 H new ATOM 0 HB2 PRO A 67 11.698 -8.742 -2.445 1.00 0.00 H new ATOM 0 HB3 PRO A 67 10.994 -10.316 -2.755 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.756 -8.159 -4.771 1.00 0.00 H new ATOM 0 HG3 PRO A 67 11.997 -9.890 -4.891 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.875 -8.645 -6.122 1.00 0.00 H new ATOM 0 HD3 PRO A 67 9.762 -10.296 -5.545 1.00 0.00 H new ATOM 1054 N ALA A 68 8.688 -6.717 -1.764 1.00 0.00 N ATOM 1055 CA ALA A 68 8.448 -5.299 -1.558 1.00 0.00 C ATOM 1056 C ALA A 68 8.300 -5.025 -0.060 1.00 0.00 C ATOM 1057 O ALA A 68 8.183 -5.962 0.720 1.00 0.00 O ATOM 1058 CB ALA A 68 7.216 -4.944 -2.388 1.00 0.00 C ATOM 0 H ALA A 68 8.089 -7.323 -1.203 1.00 0.00 H new ATOM 0 HA ALA A 68 9.274 -4.668 -1.887 1.00 0.00 H new ATOM 0 HB1 ALA A 68 6.990 -3.884 -2.269 1.00 0.00 H new ATOM 0 HB2 ALA A 68 7.411 -5.158 -3.439 1.00 0.00 H new ATOM 0 HB3 ALA A 68 6.366 -5.536 -2.049 1.00 0.00 H new ATOM 1064 N PHE A 69 8.307 -3.760 0.370 1.00 0.00 N ATOM 1065 CA PHE A 69 8.470 -3.415 1.778 1.00 0.00 C ATOM 1066 C PHE A 69 7.602 -2.241 2.194 1.00 0.00 C ATOM 1067 O PHE A 69 7.347 -1.327 1.413 1.00 0.00 O ATOM 1068 CB PHE A 69 9.946 -3.129 2.094 1.00 0.00 C ATOM 1069 CG PHE A 69 10.592 -4.186 2.964 1.00 0.00 C ATOM 1070 CD1 PHE A 69 11.146 -5.337 2.376 1.00 0.00 C ATOM 1071 CD2 PHE A 69 10.605 -4.039 4.365 1.00 0.00 C ATOM 1072 CE1 PHE A 69 11.755 -6.316 3.180 1.00 0.00 C ATOM 1073 CE2 PHE A 69 11.210 -5.020 5.169 1.00 0.00 C ATOM 1074 CZ PHE A 69 11.795 -6.153 4.576 1.00 0.00 C ATOM 0 H PHE A 69 8.200 -2.954 -0.246 1.00 0.00 H new ATOM 0 HA PHE A 69 8.139 -4.277 2.357 1.00 0.00 H new ATOM 0 HB2 PHE A 69 10.501 -3.050 1.159 1.00 0.00 H new ATOM 0 HB3 PHE A 69 10.022 -2.163 2.593 1.00 0.00 H new ATOM 0 HD1 PHE A 69 11.103 -5.469 1.305 1.00 0.00 H new ATOM 0 HD2 PHE A 69 10.150 -3.172 4.821 1.00 0.00 H new ATOM 0 HE1 PHE A 69 12.192 -7.193 2.726 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.226 -4.904 6.243 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.275 -6.898 5.193 1.00 0.00 H new ATOM 1084 N VAL A 70 7.187 -2.277 3.460 1.00 0.00 N ATOM 1085 CA VAL A 70 6.536 -1.179 4.142 1.00 0.00 C ATOM 1086 C VAL A 70 7.590 -0.477 4.999 1.00 0.00 C ATOM 1087 O VAL A 70 8.503 -1.120 5.511 1.00 0.00 O ATOM 1088 CB VAL A 70 5.307 -1.697 4.913 1.00 0.00 C ATOM 1089 CG1 VAL A 70 5.508 -1.698 6.424 1.00 0.00 C ATOM 1090 CG2 VAL A 70 4.100 -0.817 4.584 1.00 0.00 C ATOM 0 H VAL A 70 7.302 -3.101 4.050 1.00 0.00 H new ATOM 0 HA VAL A 70 6.137 -0.435 3.452 1.00 0.00 H new ATOM 0 HB VAL A 70 5.148 -2.729 4.601 1.00 0.00 H new ATOM 0 HG11 VAL A 70 4.608 -2.073 6.911 1.00 0.00 H new ATOM 0 HG12 VAL A 70 6.352 -2.339 6.678 1.00 0.00 H new ATOM 0 HG13 VAL A 70 5.708 -0.682 6.765 1.00 0.00 H new ATOM 0 HG21 VAL A 70 3.227 -1.179 5.127 1.00 0.00 H new ATOM 0 HG22 VAL A 70 4.309 0.212 4.877 1.00 0.00 H new ATOM 0 HG23 VAL A 70 3.903 -0.856 3.513 1.00 0.00 H new