USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=16 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 24 LYS NZ :NH3+ -170:sc= 1.17 (180deg=0) USER MOD Set 1.2: A 60 GLN : amide:sc= 1.46 K(o=2.6,f=-12!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 MET CE :methyl -177:sc= -0.501 (180deg=-0.521) USER MOD Single : A 8 LYS NZ :NH3+ 131:sc= 1.11 (180deg=0.168) USER MOD Single : A 18 THR OG1 : rot -33:sc= 0.373 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 172:sc= 1.27 (180deg=1.1) USER MOD Single : A 29 GLN : amide:sc= -0.0432 X(o=-0.043,f=-0.51) USER MOD Single : A 32 GLN : amide:sc= -0.18 X(o=-0.18,f=-0.064) USER MOD Single : A 35 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0852) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 115:sc= 1.21 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 HIS : no HE2:sc= 0.00695 X(o=0.0069,f=-0.18) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 MET CE :methyl -129:sc= -1.93 (180deg=-4.54!) USER MOD Single : A 58 LYS NZ :NH3+ -158:sc= 1.89 (180deg=0.902) USER MOD Single : A 59 LYS NZ :NH3+ -150:sc= 0.105 (180deg=-1.71!) USER MOD Single : A 64 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N VAL A 3 -4.774 7.138 8.448 1.00 0.00 N ATOM 26 CA VAL A 3 -3.461 7.760 8.382 1.00 0.00 C ATOM 27 C VAL A 3 -2.771 7.281 7.103 1.00 0.00 C ATOM 28 O VAL A 3 -3.010 6.157 6.654 1.00 0.00 O ATOM 29 CB VAL A 3 -2.621 7.395 9.620 1.00 0.00 C ATOM 30 CG1 VAL A 3 -1.330 8.224 9.653 1.00 0.00 C ATOM 31 CG2 VAL A 3 -3.374 7.606 10.942 1.00 0.00 C ATOM 0 HA VAL A 3 -3.565 8.845 8.367 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.395 6.333 9.529 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.747 7.955 10.534 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.745 8.023 8.755 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.579 9.284 9.693 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.729 7.331 11.776 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.660 8.654 11.035 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.268 6.983 10.955 1.00 0.00 H new ATOM 41 N VAL A 4 -1.947 8.149 6.507 1.00 0.00 N ATOM 42 CA VAL A 4 -1.193 7.894 5.298 1.00 0.00 C ATOM 43 C VAL A 4 0.112 7.171 5.639 1.00 0.00 C ATOM 44 O VAL A 4 0.855 7.623 6.510 1.00 0.00 O ATOM 45 CB VAL A 4 -0.922 9.244 4.614 1.00 0.00 C ATOM 46 CG1 VAL A 4 0.122 9.088 3.511 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.209 9.815 4.006 1.00 0.00 C ATOM 0 H VAL A 4 -1.788 9.086 6.878 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.755 7.251 4.620 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.548 9.930 5.374 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.300 10.054 3.039 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.053 8.717 3.941 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.240 8.381 2.765 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.993 10.770 3.528 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.601 9.119 3.265 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.949 9.963 4.793 1.00 0.00 H new ATOM 57 N LEU A 5 0.423 6.094 4.915 1.00 0.00 N ATOM 58 CA LEU A 5 1.679 5.382 4.972 1.00 0.00 C ATOM 59 C LEU A 5 2.304 5.327 3.572 1.00 0.00 C ATOM 60 O LEU A 5 1.600 5.509 2.576 1.00 0.00 O ATOM 61 CB LEU A 5 1.461 4.068 5.724 1.00 0.00 C ATOM 62 CG LEU A 5 1.212 2.784 4.942 1.00 0.00 C ATOM 63 CD1 LEU A 5 -0.016 2.914 4.052 1.00 0.00 C ATOM 64 CD2 LEU A 5 2.441 2.372 4.140 1.00 0.00 C ATOM 0 H LEU A 5 -0.230 5.685 4.247 1.00 0.00 H new ATOM 0 HA LEU A 5 2.445 5.892 5.556 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.337 3.903 6.352 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.612 4.212 6.393 1.00 0.00 H new ATOM 0 HG LEU A 5 1.015 1.991 5.663 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.170 1.983 3.506 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.891 3.122 4.668 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.132 3.730 3.344 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.228 1.453 3.595 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.696 3.162 3.434 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.279 2.206 4.817 1.00 0.00 H new ATOM 76 N LYS A 6 3.626 5.128 3.494 1.00 0.00 N ATOM 77 CA LYS A 6 4.361 4.960 2.249 1.00 0.00 C ATOM 78 C LYS A 6 5.021 3.580 2.255 1.00 0.00 C ATOM 79 O LYS A 6 5.763 3.256 3.189 1.00 0.00 O ATOM 80 CB LYS A 6 5.374 6.094 2.053 1.00 0.00 C ATOM 81 CG LYS A 6 5.938 6.019 0.627 1.00 0.00 C ATOM 82 CD LYS A 6 6.073 7.386 -0.047 1.00 0.00 C ATOM 83 CE LYS A 6 7.414 8.056 0.280 1.00 0.00 C ATOM 84 NZ LYS A 6 7.695 9.184 -0.631 1.00 0.00 N ATOM 0 H LYS A 6 4.222 5.079 4.320 1.00 0.00 H new ATOM 0 HA LYS A 6 3.679 5.015 1.400 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.895 7.059 2.218 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.180 6.009 2.782 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.916 5.539 0.656 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.290 5.386 0.021 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.979 7.269 -1.127 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.256 8.032 0.276 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.401 8.414 1.310 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.216 7.321 0.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.609 9.613 -0.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.732 8.838 -1.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.943 9.897 -0.544 1.00 0.00 H new ATOM 98 N MET A 7 4.726 2.769 1.236 1.00 0.00 N ATOM 99 CA MET A 7 5.205 1.411 1.088 1.00 0.00 C ATOM 100 C MET A 7 5.956 1.249 -0.238 1.00 0.00 C ATOM 101 O MET A 7 5.636 1.897 -1.235 1.00 0.00 O ATOM 102 CB MET A 7 4.057 0.429 1.326 1.00 0.00 C ATOM 103 CG MET A 7 3.077 0.299 0.173 1.00 0.00 C ATOM 104 SD MET A 7 3.326 -1.182 -0.839 1.00 0.00 S ATOM 105 CE MET A 7 1.881 -1.107 -1.925 1.00 0.00 C ATOM 0 H MET A 7 4.123 3.061 0.467 1.00 0.00 H new ATOM 0 HA MET A 7 5.947 1.172 1.850 1.00 0.00 H new ATOM 0 HB2 MET A 7 4.477 -0.554 1.539 1.00 0.00 H new ATOM 0 HB3 MET A 7 3.510 0.741 2.215 1.00 0.00 H new ATOM 0 HG2 MET A 7 2.062 0.289 0.571 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.161 1.180 -0.463 1.00 0.00 H new ATOM 0 HE1 MET A 7 1.866 -1.984 -2.572 1.00 0.00 H new ATOM 0 HE2 MET A 7 0.973 -1.085 -1.322 1.00 0.00 H new ATOM 0 HE3 MET A 7 1.932 -0.206 -2.537 1.00 0.00 H new ATOM 115 N LYS A 8 6.996 0.421 -0.205 1.00 0.00 N ATOM 116 CA LYS A 8 7.898 0.099 -1.293 1.00 0.00 C ATOM 117 C LYS A 8 7.307 -1.077 -2.076 1.00 0.00 C ATOM 118 O LYS A 8 6.878 -2.062 -1.473 1.00 0.00 O ATOM 119 CB LYS A 8 9.272 -0.259 -0.691 1.00 0.00 C ATOM 120 CG LYS A 8 10.380 0.719 -1.100 1.00 0.00 C ATOM 121 CD LYS A 8 10.752 0.509 -2.571 1.00 0.00 C ATOM 122 CE LYS A 8 11.983 1.297 -3.034 1.00 0.00 C ATOM 123 NZ LYS A 8 11.683 2.727 -3.257 1.00 0.00 N ATOM 0 H LYS A 8 7.244 -0.077 0.650 1.00 0.00 H new ATOM 0 HA LYS A 8 8.025 0.940 -1.974 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.193 -0.275 0.396 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.549 -1.265 -1.006 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.046 1.745 -0.944 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.257 0.571 -0.470 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.932 -0.553 -2.739 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.901 0.791 -3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.772 1.206 -2.287 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.365 0.860 -3.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.396 3.311 -2.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.701 2.931 -4.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.740 2.947 -2.877 1.00 0.00 H new ATOM 137 N VAL A 9 7.290 -0.964 -3.404 1.00 0.00 N ATOM 138 CA VAL A 9 6.695 -1.893 -4.354 1.00 0.00 C ATOM 139 C VAL A 9 7.787 -2.332 -5.332 1.00 0.00 C ATOM 140 O VAL A 9 7.744 -1.987 -6.512 1.00 0.00 O ATOM 141 CB VAL A 9 5.538 -1.188 -5.093 1.00 0.00 C ATOM 142 CG1 VAL A 9 4.727 -2.184 -5.930 1.00 0.00 C ATOM 143 CG2 VAL A 9 4.572 -0.510 -4.123 1.00 0.00 C ATOM 0 H VAL A 9 7.721 -0.167 -3.872 1.00 0.00 H new ATOM 0 HA VAL A 9 6.291 -2.770 -3.849 1.00 0.00 H new ATOM 0 HB VAL A 9 6.003 -0.439 -5.734 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.919 -1.658 -6.439 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.377 -2.653 -6.669 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.307 -2.950 -5.278 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.773 -0.026 -4.684 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.145 -1.257 -3.454 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.108 0.237 -3.538 1.00 0.00 H new ATOM 153 N GLU A 10 8.797 -3.056 -4.849 1.00 0.00 N ATOM 154 CA GLU A 10 9.886 -3.454 -5.732 1.00 0.00 C ATOM 155 C GLU A 10 9.423 -4.535 -6.715 1.00 0.00 C ATOM 156 O GLU A 10 8.471 -5.270 -6.455 1.00 0.00 O ATOM 157 CB GLU A 10 11.135 -3.846 -4.929 1.00 0.00 C ATOM 158 CG GLU A 10 11.464 -2.716 -3.941 1.00 0.00 C ATOM 159 CD GLU A 10 12.932 -2.630 -3.549 1.00 0.00 C ATOM 160 OE1 GLU A 10 13.601 -3.684 -3.564 1.00 0.00 O ATOM 161 OE2 GLU A 10 13.347 -1.492 -3.229 1.00 0.00 O ATOM 0 H GLU A 10 8.882 -3.369 -3.882 1.00 0.00 H new ATOM 0 HA GLU A 10 10.180 -2.598 -6.339 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.961 -4.778 -4.392 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.977 -4.017 -5.600 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.162 -1.766 -4.381 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.867 -2.853 -3.039 1.00 0.00 H new ATOM 168 N GLY A 11 10.078 -4.612 -7.876 1.00 0.00 N ATOM 169 CA GLY A 11 9.848 -5.671 -8.851 1.00 0.00 C ATOM 170 C GLY A 11 8.876 -5.259 -9.955 1.00 0.00 C ATOM 171 O GLY A 11 9.123 -5.553 -11.124 1.00 0.00 O ATOM 0 H GLY A 11 10.786 -3.936 -8.164 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.799 -5.958 -9.299 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.458 -6.551 -8.340 1.00 0.00 H new ATOM 256 N THR A 18 -0.160 -0.985 -11.776 1.00 0.00 N ATOM 257 CA THR A 18 -0.546 0.076 -10.862 1.00 0.00 C ATOM 258 C THR A 18 -2.039 -0.073 -10.603 1.00 0.00 C ATOM 259 O THR A 18 -2.442 -0.522 -9.539 1.00 0.00 O ATOM 260 CB THR A 18 -0.244 1.440 -11.512 1.00 0.00 C ATOM 261 OG1 THR A 18 -0.755 1.464 -12.837 1.00 0.00 O ATOM 262 CG2 THR A 18 1.256 1.716 -11.572 1.00 0.00 C ATOM 0 HA THR A 18 0.006 0.015 -9.924 1.00 0.00 H new ATOM 0 HB THR A 18 -0.720 2.206 -10.899 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.697 0.567 -13.226 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.429 2.687 -12.037 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.666 1.719 -10.562 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.746 0.940 -12.160 1.00 0.00 H new ATOM 270 N SER A 19 -2.872 0.284 -11.580 1.00 0.00 N ATOM 271 CA SER A 19 -4.301 0.463 -11.358 1.00 0.00 C ATOM 272 C SER A 19 -4.977 -0.789 -10.811 1.00 0.00 C ATOM 273 O SER A 19 -5.824 -0.705 -9.924 1.00 0.00 O ATOM 274 CB SER A 19 -4.968 1.016 -12.622 1.00 0.00 C ATOM 275 OG SER A 19 -6.259 1.507 -12.324 1.00 0.00 O ATOM 0 H SER A 19 -2.575 0.456 -12.541 1.00 0.00 H new ATOM 0 HA SER A 19 -4.431 1.206 -10.571 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.357 1.814 -13.044 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.035 0.233 -13.377 1.00 0.00 H new ATOM 0 HG SER A 19 -6.672 1.858 -13.140 1.00 0.00 H new ATOM 281 N THR A 20 -4.550 -1.959 -11.277 1.00 0.00 N ATOM 282 CA THR A 20 -4.931 -3.217 -10.663 1.00 0.00 C ATOM 283 C THR A 20 -4.670 -3.208 -9.154 1.00 0.00 C ATOM 284 O THR A 20 -5.563 -3.500 -8.360 1.00 0.00 O ATOM 285 CB THR A 20 -4.189 -4.351 -11.385 1.00 0.00 C ATOM 286 OG1 THR A 20 -4.849 -4.610 -12.605 1.00 0.00 O ATOM 287 CG2 THR A 20 -4.130 -5.617 -10.537 1.00 0.00 C ATOM 0 H THR A 20 -3.935 -2.057 -12.085 1.00 0.00 H new ATOM 0 HA THR A 20 -6.004 -3.375 -10.771 1.00 0.00 H new ATOM 0 HB THR A 20 -3.160 -4.041 -11.567 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.387 -5.331 -13.080 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.597 -6.396 -11.083 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.608 -5.406 -9.604 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.143 -5.956 -10.318 1.00 0.00 H new ATOM 295 N ILE A 21 -3.437 -2.897 -8.754 1.00 0.00 N ATOM 296 CA ILE A 21 -3.041 -2.832 -7.365 1.00 0.00 C ATOM 297 C ILE A 21 -3.911 -1.790 -6.660 1.00 0.00 C ATOM 298 O ILE A 21 -4.502 -2.105 -5.630 1.00 0.00 O ATOM 299 CB ILE A 21 -1.521 -2.581 -7.292 1.00 0.00 C ATOM 300 CG1 ILE A 21 -0.739 -3.866 -7.610 1.00 0.00 C ATOM 301 CG2 ILE A 21 -1.031 -2.034 -5.951 1.00 0.00 C ATOM 302 CD1 ILE A 21 -0.417 -4.016 -9.096 1.00 0.00 C ATOM 0 H ILE A 21 -2.681 -2.681 -9.403 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.209 -3.769 -6.834 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.333 -1.811 -8.040 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.190 -3.870 -7.040 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.318 -4.728 -7.280 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.048 -1.888 -5.990 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.519 -1.081 -5.747 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.273 -2.743 -5.159 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.136 -4.942 -9.257 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.344 -4.043 -9.668 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.188 -3.171 -9.424 1.00 0.00 H new ATOM 314 N GLU A 22 -4.038 -0.586 -7.227 1.00 0.00 N ATOM 315 CA GLU A 22 -4.833 0.493 -6.664 1.00 0.00 C ATOM 316 C GLU A 22 -6.255 0.015 -6.382 1.00 0.00 C ATOM 317 O GLU A 22 -6.702 -0.074 -5.247 1.00 0.00 O ATOM 318 CB GLU A 22 -4.822 1.724 -7.586 1.00 0.00 C ATOM 319 CG GLU A 22 -3.403 2.268 -7.801 1.00 0.00 C ATOM 320 CD GLU A 22 -3.381 3.750 -8.155 1.00 0.00 C ATOM 321 OE1 GLU A 22 -4.422 4.243 -8.636 1.00 0.00 O ATOM 322 OE2 GLU A 22 -2.312 4.360 -7.931 1.00 0.00 O ATOM 0 H GLU A 22 -3.581 -0.337 -8.104 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.387 0.794 -5.716 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.259 1.460 -8.549 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.448 2.505 -7.155 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.817 2.108 -6.896 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.920 1.703 -8.598 1.00 0.00 H new ATOM 329 N GLY A 23 -6.960 -0.319 -7.447 1.00 0.00 N ATOM 330 CA GLY A 23 -8.312 -0.846 -7.449 1.00 0.00 C ATOM 331 C GLY A 23 -8.502 -2.034 -6.502 1.00 0.00 C ATOM 332 O GLY A 23 -9.546 -2.132 -5.851 1.00 0.00 O ATOM 0 H GLY A 23 -6.582 -0.224 -8.389 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.004 -0.052 -7.168 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.573 -1.153 -8.462 1.00 0.00 H new ATOM 336 N LYS A 24 -7.560 -2.983 -6.457 1.00 0.00 N ATOM 337 CA LYS A 24 -7.660 -4.139 -5.575 1.00 0.00 C ATOM 338 C LYS A 24 -7.515 -3.688 -4.119 1.00 0.00 C ATOM 339 O LYS A 24 -8.435 -3.867 -3.326 1.00 0.00 O ATOM 340 CB LYS A 24 -6.623 -5.206 -5.963 1.00 0.00 C ATOM 341 CG LYS A 24 -6.789 -6.524 -5.178 1.00 0.00 C ATOM 342 CD LYS A 24 -5.423 -7.021 -4.682 1.00 0.00 C ATOM 343 CE LYS A 24 -5.470 -8.373 -3.953 1.00 0.00 C ATOM 344 NZ LYS A 24 -6.143 -8.292 -2.639 1.00 0.00 N ATOM 0 H LYS A 24 -6.715 -2.967 -7.028 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.641 -4.600 -5.684 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.705 -5.413 -7.030 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.622 -4.811 -5.791 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.458 -6.370 -4.331 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.250 -7.279 -5.814 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.748 -7.104 -5.534 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.999 -6.274 -4.011 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.989 -9.100 -4.578 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.454 -8.741 -3.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.999 -9.182 -2.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.743 -7.503 -2.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.161 -8.134 -2.780 1.00 0.00 H new ATOM 358 N ILE A 25 -6.371 -3.102 -3.763 1.00 0.00 N ATOM 359 CA ILE A 25 -6.077 -2.608 -2.429 1.00 0.00 C ATOM 360 C ILE A 25 -7.194 -1.683 -1.946 1.00 0.00 C ATOM 361 O ILE A 25 -7.629 -1.779 -0.804 1.00 0.00 O ATOM 362 CB ILE A 25 -4.718 -1.886 -2.514 1.00 0.00 C ATOM 363 CG1 ILE A 25 -3.466 -2.775 -2.605 1.00 0.00 C ATOM 364 CG2 ILE A 25 -4.481 -0.981 -1.323 1.00 0.00 C ATOM 365 CD1 ILE A 25 -3.653 -4.161 -3.189 1.00 0.00 C ATOM 0 H ILE A 25 -5.604 -2.957 -4.420 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.020 -3.419 -1.702 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.825 -1.346 -3.455 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.721 -2.252 -3.204 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -3.052 -2.882 -1.603 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.512 -0.493 -1.424 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.265 -0.225 -1.278 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -4.495 -1.573 -0.408 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.697 -4.684 -3.197 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.366 -4.718 -2.582 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.030 -4.078 -4.208 1.00 0.00 H new ATOM 377 N GLY A 26 -7.692 -0.825 -2.831 1.00 0.00 N ATOM 378 CA GLY A 26 -8.773 0.108 -2.580 1.00 0.00 C ATOM 379 C GLY A 26 -10.052 -0.558 -2.074 1.00 0.00 C ATOM 380 O GLY A 26 -10.882 0.124 -1.479 1.00 0.00 O ATOM 0 H GLY A 26 -7.333 -0.762 -3.784 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.443 0.845 -1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.995 0.650 -3.499 1.00 0.00 H new ATOM 384 N LYS A 27 -10.245 -1.863 -2.312 1.00 0.00 N ATOM 385 CA LYS A 27 -11.394 -2.581 -1.815 1.00 0.00 C ATOM 386 C LYS A 27 -11.098 -3.203 -0.451 1.00 0.00 C ATOM 387 O LYS A 27 -12.033 -3.623 0.228 1.00 0.00 O ATOM 388 CB LYS A 27 -11.798 -3.633 -2.848 1.00 0.00 C ATOM 389 CG LYS A 27 -12.600 -2.995 -3.988 1.00 0.00 C ATOM 390 CD LYS A 27 -13.108 -4.065 -4.970 1.00 0.00 C ATOM 391 CE LYS A 27 -12.949 -3.626 -6.431 1.00 0.00 C ATOM 392 NZ LYS A 27 -11.531 -3.591 -6.842 1.00 0.00 N ATOM 0 H LYS A 27 -9.601 -2.437 -2.856 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.228 -1.894 -1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.907 -4.116 -3.250 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -12.393 -4.410 -2.369 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -13.445 -2.442 -3.578 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -11.976 -2.276 -4.519 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -12.561 -4.994 -4.809 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -14.158 -4.274 -4.767 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -13.498 -4.310 -7.078 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -13.390 -2.638 -6.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.471 -3.423 -7.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.042 -2.825 -6.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.081 -4.500 -6.613 1.00 0.00 H new ATOM 406 N LEU A 28 -9.829 -3.306 -0.033 1.00 0.00 N ATOM 407 CA LEU A 28 -9.518 -3.946 1.213 1.00 0.00 C ATOM 408 C LEU A 28 -10.080 -3.169 2.395 1.00 0.00 C ATOM 409 O LEU A 28 -9.915 -1.955 2.529 1.00 0.00 O ATOM 410 CB LEU A 28 -8.022 -4.126 1.389 1.00 0.00 C ATOM 411 CG LEU A 28 -7.345 -5.181 0.505 1.00 0.00 C ATOM 412 CD1 LEU A 28 -6.805 -6.247 1.444 1.00 0.00 C ATOM 413 CD2 LEU A 28 -8.237 -5.884 -0.511 1.00 0.00 C ATOM 0 H LEU A 28 -9.022 -2.952 -0.547 1.00 0.00 H new ATOM 0 HA LEU A 28 -9.988 -4.929 1.185 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.540 -3.166 1.203 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.831 -4.382 2.431 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.596 -4.651 -0.083 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.311 -7.026 0.864 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.089 -5.797 2.132 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.628 -6.683 2.011 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.647 -6.606 -1.075 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.043 -6.402 0.009 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.660 -5.148 -1.194 1.00 0.00 H new ATOM 425 N GLN A 29 -10.695 -3.936 3.285 1.00 0.00 N ATOM 426 CA GLN A 29 -11.217 -3.487 4.557 1.00 0.00 C ATOM 427 C GLN A 29 -10.149 -2.695 5.319 1.00 0.00 C ATOM 428 O GLN A 29 -9.169 -3.261 5.800 1.00 0.00 O ATOM 429 CB GLN A 29 -11.784 -4.694 5.313 1.00 0.00 C ATOM 430 CG GLN A 29 -10.690 -5.708 5.668 1.00 0.00 C ATOM 431 CD GLN A 29 -11.209 -7.133 5.831 1.00 0.00 C ATOM 432 OE1 GLN A 29 -12.026 -7.599 5.044 1.00 0.00 O ATOM 433 NE2 GLN A 29 -10.718 -7.852 6.834 1.00 0.00 N ATOM 0 H GLN A 29 -10.848 -4.932 3.127 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.043 -2.789 4.424 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.274 -4.354 6.225 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.546 -5.180 4.703 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.927 -5.695 4.889 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.206 -5.398 6.594 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.039 -7.439 7.474 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.019 -8.818 6.965 1.00 0.00 H new ATOM 442 N GLY A 30 -10.326 -1.376 5.405 1.00 0.00 N ATOM 443 CA GLY A 30 -9.443 -0.492 6.147 1.00 0.00 C ATOM 444 C GLY A 30 -8.840 0.582 5.261 1.00 0.00 C ATOM 445 O GLY A 30 -8.538 1.662 5.759 1.00 0.00 O ATOM 0 H GLY A 30 -11.100 -0.890 4.952 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.998 -0.023 6.959 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.644 -1.077 6.603 1.00 0.00 H new ATOM 449 N VAL A 31 -8.655 0.307 3.968 1.00 0.00 N ATOM 450 CA VAL A 31 -8.033 1.247 3.068 1.00 0.00 C ATOM 451 C VAL A 31 -9.060 2.300 2.654 1.00 0.00 C ATOM 452 O VAL A 31 -10.209 1.977 2.359 1.00 0.00 O ATOM 453 CB VAL A 31 -7.458 0.450 1.891 1.00 0.00 C ATOM 454 CG1 VAL A 31 -7.166 1.362 0.707 1.00 0.00 C ATOM 455 CG2 VAL A 31 -6.173 -0.267 2.324 1.00 0.00 C ATOM 0 H VAL A 31 -8.934 -0.571 3.530 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.212 1.791 3.535 1.00 0.00 H new ATOM 0 HB VAL A 31 -8.199 -0.287 1.583 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -6.759 0.773 -0.115 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -8.088 1.846 0.385 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.442 2.121 1.002 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.770 -0.831 1.483 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.439 0.469 2.652 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.396 -0.949 3.145 1.00 0.00 H new ATOM 465 N GLN A 32 -8.628 3.562 2.630 1.00 0.00 N ATOM 466 CA GLN A 32 -9.409 4.702 2.185 1.00 0.00 C ATOM 467 C GLN A 32 -8.991 5.125 0.773 1.00 0.00 C ATOM 468 O GLN A 32 -9.846 5.419 -0.064 1.00 0.00 O ATOM 469 CB GLN A 32 -9.308 5.835 3.212 1.00 0.00 C ATOM 470 CG GLN A 32 -10.578 5.995 4.050 1.00 0.00 C ATOM 471 CD GLN A 32 -11.711 6.619 3.235 1.00 0.00 C ATOM 472 OE1 GLN A 32 -11.787 7.832 3.073 1.00 0.00 O ATOM 473 NE2 GLN A 32 -12.598 5.800 2.678 1.00 0.00 N ATOM 0 H GLN A 32 -7.689 3.821 2.933 1.00 0.00 H new ATOM 0 HA GLN A 32 -10.461 4.426 2.119 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.464 5.644 3.874 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.101 6.771 2.693 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -10.892 5.021 4.426 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -10.366 6.619 4.918 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -12.523 4.793 2.821 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -13.354 6.179 2.107 1.00 0.00 H new ATOM 482 N ARG A 33 -7.683 5.172 0.482 1.00 0.00 N ATOM 483 CA ARG A 33 -7.206 5.556 -0.840 1.00 0.00 C ATOM 484 C ARG A 33 -5.786 5.031 -1.061 1.00 0.00 C ATOM 485 O ARG A 33 -5.106 4.683 -0.096 1.00 0.00 O ATOM 486 CB ARG A 33 -7.287 7.086 -0.979 1.00 0.00 C ATOM 487 CG ARG A 33 -7.267 7.563 -2.439 1.00 0.00 C ATOM 488 CD ARG A 33 -8.383 8.584 -2.681 1.00 0.00 C ATOM 489 NE ARG A 33 -9.698 7.922 -2.612 1.00 0.00 N ATOM 490 CZ ARG A 33 -10.874 8.498 -2.908 1.00 0.00 C ATOM 491 NH1 ARG A 33 -10.936 9.819 -3.109 1.00 0.00 N ATOM 492 NH2 ARG A 33 -11.975 7.747 -3.011 1.00 0.00 N ATOM 0 H ARG A 33 -6.943 4.948 1.148 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.835 5.111 -1.611 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.200 7.440 -0.500 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.451 7.538 -0.445 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.300 8.010 -2.669 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.392 6.712 -3.108 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.328 9.378 -1.937 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.253 9.052 -3.657 1.00 0.00 H new ATOM 0 HE ARG A 33 -9.716 6.946 -2.315 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.091 10.386 -3.037 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.828 10.259 -3.334 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.920 6.739 -2.865 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.870 8.182 -3.236 1.00 0.00 H new ATOM 506 N ILE A 34 -5.355 4.985 -2.326 1.00 0.00 N ATOM 507 CA ILE A 34 -4.058 4.495 -2.761 1.00 0.00 C ATOM 508 C ILE A 34 -3.575 5.334 -3.948 1.00 0.00 C ATOM 509 O ILE A 34 -4.391 5.740 -4.773 1.00 0.00 O ATOM 510 CB ILE A 34 -4.133 2.983 -3.075 1.00 0.00 C ATOM 511 CG1 ILE A 34 -2.816 2.520 -3.726 1.00 0.00 C ATOM 512 CG2 ILE A 34 -5.330 2.579 -3.958 1.00 0.00 C ATOM 513 CD1 ILE A 34 -2.527 1.029 -3.530 1.00 0.00 C ATOM 0 H ILE A 34 -5.932 5.304 -3.104 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.323 4.604 -1.964 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.286 2.482 -2.119 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.852 2.737 -4.793 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.992 3.099 -3.310 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.308 1.503 -4.130 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.259 2.847 -3.456 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.270 3.101 -4.913 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.584 0.774 -4.015 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.458 0.809 -2.465 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.332 0.441 -3.971 1.00 0.00 H new ATOM 525 N LYS A 35 -2.270 5.627 -3.991 1.00 0.00 N ATOM 526 CA LYS A 35 -1.529 6.115 -5.146 1.00 0.00 C ATOM 527 C LYS A 35 -0.291 5.219 -5.298 1.00 0.00 C ATOM 528 O LYS A 35 0.498 5.156 -4.357 1.00 0.00 O ATOM 529 CB LYS A 35 -1.047 7.557 -4.899 1.00 0.00 C ATOM 530 CG LYS A 35 -2.086 8.666 -5.110 1.00 0.00 C ATOM 531 CD LYS A 35 -3.044 8.870 -3.927 1.00 0.00 C ATOM 532 CE LYS A 35 -3.654 10.278 -4.016 1.00 0.00 C ATOM 533 NZ LYS A 35 -4.663 10.531 -2.967 1.00 0.00 N ATOM 0 H LYS A 35 -1.674 5.522 -3.170 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.162 6.097 -6.033 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.678 7.624 -3.876 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.200 7.752 -5.557 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.565 9.603 -5.306 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.671 8.435 -6.000 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.831 8.116 -3.946 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.510 8.750 -2.985 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.859 11.019 -3.936 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.114 10.409 -4.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.917 11.539 -2.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.512 9.960 -3.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.272 10.271 -2.039 1.00 0.00 H new ATOM 547 N VAL A 36 -0.091 4.545 -6.435 1.00 0.00 N ATOM 548 CA VAL A 36 1.093 3.726 -6.711 1.00 0.00 C ATOM 549 C VAL A 36 1.989 4.427 -7.736 1.00 0.00 C ATOM 550 O VAL A 36 1.650 4.476 -8.917 1.00 0.00 O ATOM 551 CB VAL A 36 0.679 2.328 -7.203 1.00 0.00 C ATOM 552 CG1 VAL A 36 1.898 1.466 -7.562 1.00 0.00 C ATOM 553 CG2 VAL A 36 -0.093 1.591 -6.110 1.00 0.00 C ATOM 0 H VAL A 36 -0.761 4.554 -7.204 1.00 0.00 H new ATOM 0 HA VAL A 36 1.660 3.602 -5.788 1.00 0.00 H new ATOM 0 HB VAL A 36 0.062 2.478 -8.089 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.563 0.487 -7.905 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.467 1.953 -8.354 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.530 1.346 -6.682 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.380 0.603 -6.470 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.537 1.486 -5.227 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.988 2.157 -5.852 1.00 0.00 H new ATOM 563 N SER A 37 3.152 4.932 -7.308 1.00 0.00 N ATOM 564 CA SER A 37 4.113 5.550 -8.210 1.00 0.00 C ATOM 565 C SER A 37 5.093 4.485 -8.714 1.00 0.00 C ATOM 566 O SER A 37 6.133 4.215 -8.099 1.00 0.00 O ATOM 567 CB SER A 37 4.790 6.743 -7.525 1.00 0.00 C ATOM 568 OG SER A 37 5.348 7.612 -8.492 1.00 0.00 O ATOM 0 H SER A 37 3.446 4.921 -6.331 1.00 0.00 H new ATOM 0 HA SER A 37 3.612 5.957 -9.088 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.064 7.282 -6.917 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.570 6.389 -6.851 1.00 0.00 H new ATOM 0 HG SER A 37 5.776 8.370 -8.042 1.00 0.00 H new ATOM 574 N LEU A 38 4.749 3.879 -9.856 1.00 0.00 N ATOM 575 CA LEU A 38 5.682 3.106 -10.668 1.00 0.00 C ATOM 576 C LEU A 38 6.882 3.982 -11.050 1.00 0.00 C ATOM 577 O LEU A 38 6.859 5.190 -10.820 1.00 0.00 O ATOM 578 CB LEU A 38 4.953 2.543 -11.903 1.00 0.00 C ATOM 579 CG LEU A 38 4.973 1.011 -12.014 1.00 0.00 C ATOM 580 CD1 LEU A 38 6.345 0.480 -12.432 1.00 0.00 C ATOM 581 CD2 LEU A 38 4.513 0.278 -10.748 1.00 0.00 C ATOM 0 H LEU A 38 3.805 3.915 -10.242 1.00 0.00 H new ATOM 0 HA LEU A 38 6.063 2.258 -10.099 1.00 0.00 H new ATOM 0 HB2 LEU A 38 3.916 2.879 -11.881 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.406 2.965 -12.800 1.00 0.00 H new ATOM 0 HG LEU A 38 4.243 0.796 -12.794 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.310 -0.607 -12.497 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.614 0.893 -13.404 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.090 0.775 -11.693 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.558 -0.798 -10.914 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.165 0.545 -9.916 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.488 0.566 -10.513 1.00 0.00 H new ATOM 593 N ASP A 39 7.951 3.356 -11.555 1.00 0.00 N ATOM 594 CA ASP A 39 9.305 3.872 -11.726 1.00 0.00 C ATOM 595 C ASP A 39 9.948 4.130 -10.377 1.00 0.00 C ATOM 596 O ASP A 39 11.025 3.621 -10.080 1.00 0.00 O ATOM 597 CB ASP A 39 9.352 5.160 -12.534 1.00 0.00 C ATOM 598 CG ASP A 39 8.810 5.027 -13.954 1.00 0.00 C ATOM 599 OD1 ASP A 39 8.574 3.875 -14.387 1.00 0.00 O ATOM 600 OD2 ASP A 39 8.641 6.090 -14.589 1.00 0.00 O ATOM 0 H ASP A 39 7.880 2.392 -11.881 1.00 0.00 H new ATOM 0 HA ASP A 39 9.852 3.106 -12.276 1.00 0.00 H new ATOM 0 HB2 ASP A 39 8.781 5.926 -12.009 1.00 0.00 H new ATOM 0 HB3 ASP A 39 10.384 5.508 -12.582 1.00 0.00 H new ATOM 605 N ASN A 40 9.282 4.954 -9.570 1.00 0.00 N ATOM 606 CA ASN A 40 9.738 5.322 -8.250 1.00 0.00 C ATOM 607 C ASN A 40 9.756 4.081 -7.337 1.00 0.00 C ATOM 608 O ASN A 40 10.567 3.953 -6.419 1.00 0.00 O ATOM 609 CB ASN A 40 8.841 6.435 -7.702 1.00 0.00 C ATOM 610 CG ASN A 40 9.488 7.240 -6.578 1.00 0.00 C ATOM 611 OD1 ASN A 40 10.038 6.694 -5.630 1.00 0.00 O ATOM 612 ND2 ASN A 40 9.415 8.566 -6.658 1.00 0.00 N ATOM 0 H ASN A 40 8.396 5.387 -9.829 1.00 0.00 H new ATOM 0 HA ASN A 40 10.758 5.704 -8.292 1.00 0.00 H new ATOM 0 HB2 ASN A 40 8.575 7.110 -8.515 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.913 5.996 -7.336 1.00 0.00 H new ATOM 0 HD21 ASN A 40 9.821 9.144 -5.922 1.00 0.00 H new ATOM 0 HD22 ASN A 40 8.953 9.004 -7.455 1.00 0.00 H new ATOM 619 N GLN A 41 8.837 3.150 -7.629 1.00 0.00 N ATOM 620 CA GLN A 41 8.586 1.886 -6.932 1.00 0.00 C ATOM 621 C GLN A 41 8.006 2.151 -5.558 1.00 0.00 C ATOM 622 O GLN A 41 8.165 1.357 -4.638 1.00 0.00 O ATOM 623 CB GLN A 41 9.842 1.019 -6.824 1.00 0.00 C ATOM 624 CG GLN A 41 10.508 0.971 -8.183 1.00 0.00 C ATOM 625 CD GLN A 41 11.648 -0.043 -8.220 1.00 0.00 C ATOM 626 OE1 GLN A 41 11.423 -1.249 -8.260 1.00 0.00 O ATOM 627 NE2 GLN A 41 12.889 0.437 -8.185 1.00 0.00 N ATOM 0 H GLN A 41 8.203 3.273 -8.419 1.00 0.00 H new ATOM 0 HA GLN A 41 7.864 1.328 -7.527 1.00 0.00 H new ATOM 0 HB2 GLN A 41 10.525 1.432 -6.081 1.00 0.00 H new ATOM 0 HB3 GLN A 41 9.581 0.013 -6.494 1.00 0.00 H new ATOM 0 HG2 GLN A 41 9.768 0.714 -8.941 1.00 0.00 H new ATOM 0 HG3 GLN A 41 10.892 1.959 -8.435 1.00 0.00 H new ATOM 0 HE21 GLN A 41 13.045 1.444 -8.152 1.00 0.00 H new ATOM 0 HE22 GLN A 41 13.684 -0.203 -8.191 1.00 0.00 H new ATOM 636 N GLU A 42 7.364 3.300 -5.431 1.00 0.00 N ATOM 637 CA GLU A 42 6.930 3.848 -4.153 1.00 0.00 C ATOM 638 C GLU A 42 5.425 4.126 -4.223 1.00 0.00 C ATOM 639 O GLU A 42 4.956 4.787 -5.150 1.00 0.00 O ATOM 640 CB GLU A 42 7.769 5.098 -3.842 1.00 0.00 C ATOM 641 CG GLU A 42 7.846 5.412 -2.337 1.00 0.00 C ATOM 642 CD GLU A 42 8.983 4.725 -1.576 1.00 0.00 C ATOM 643 OE1 GLU A 42 9.664 3.854 -2.161 1.00 0.00 O ATOM 644 OE2 GLU A 42 9.180 5.105 -0.401 1.00 0.00 O ATOM 0 H GLU A 42 7.124 3.891 -6.227 1.00 0.00 H new ATOM 0 HA GLU A 42 7.087 3.146 -3.334 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.778 4.957 -4.230 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.343 5.954 -4.365 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.950 6.490 -2.214 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.900 5.128 -1.876 1.00 0.00 H new ATOM 651 N ALA A 43 4.653 3.610 -3.265 1.00 0.00 N ATOM 652 CA ALA A 43 3.205 3.763 -3.213 1.00 0.00 C ATOM 653 C ALA A 43 2.806 4.378 -1.878 1.00 0.00 C ATOM 654 O ALA A 43 3.434 4.093 -0.861 1.00 0.00 O ATOM 655 CB ALA A 43 2.555 2.396 -3.395 1.00 0.00 C ATOM 0 H ALA A 43 5.028 3.064 -2.490 1.00 0.00 H new ATOM 0 HA ALA A 43 2.867 4.424 -4.011 1.00 0.00 H new ATOM 0 HB1 ALA A 43 1.471 2.501 -3.357 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.846 1.980 -4.360 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.883 1.728 -2.598 1.00 0.00 H new ATOM 661 N THR A 44 1.764 5.208 -1.872 1.00 0.00 N ATOM 662 CA THR A 44 1.277 5.939 -0.720 1.00 0.00 C ATOM 663 C THR A 44 -0.191 5.580 -0.571 1.00 0.00 C ATOM 664 O THR A 44 -0.968 5.751 -1.512 1.00 0.00 O ATOM 665 CB THR A 44 1.535 7.444 -0.917 1.00 0.00 C ATOM 666 OG1 THR A 44 2.785 7.759 -0.338 1.00 0.00 O ATOM 667 CG2 THR A 44 0.471 8.346 -0.286 1.00 0.00 C ATOM 0 H THR A 44 1.216 5.392 -2.712 1.00 0.00 H new ATOM 0 HA THR A 44 1.794 5.675 0.202 1.00 0.00 H new ATOM 0 HB THR A 44 1.510 7.631 -1.991 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.968 8.715 -0.455 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.725 9.390 -0.468 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.501 8.126 -0.728 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.431 8.165 0.788 1.00 0.00 H new ATOM 675 N ILE A 45 -0.544 5.007 0.583 1.00 0.00 N ATOM 676 CA ILE A 45 -1.863 4.465 0.856 1.00 0.00 C ATOM 677 C ILE A 45 -2.354 5.071 2.170 1.00 0.00 C ATOM 678 O ILE A 45 -1.534 5.527 2.964 1.00 0.00 O ATOM 679 CB ILE A 45 -1.783 2.935 0.883 1.00 0.00 C ATOM 680 CG1 ILE A 45 -1.304 2.471 -0.498 1.00 0.00 C ATOM 681 CG2 ILE A 45 -3.138 2.282 1.209 1.00 0.00 C ATOM 682 CD1 ILE A 45 -0.724 1.073 -0.465 1.00 0.00 C ATOM 0 H ILE A 45 0.101 4.908 1.367 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.583 4.722 0.079 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.092 2.632 1.670 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -2.139 2.499 -1.198 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.551 3.166 -0.871 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -3.027 1.198 1.216 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.478 2.618 2.189 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.870 2.567 0.454 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.399 0.790 -1.466 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.129 1.049 0.213 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -1.483 0.372 -0.118 1.00 0.00 H new ATOM 694 N VAL A 46 -3.669 5.095 2.397 1.00 0.00 N ATOM 695 CA VAL A 46 -4.274 5.610 3.610 1.00 0.00 C ATOM 696 C VAL A 46 -5.171 4.523 4.201 1.00 0.00 C ATOM 697 O VAL A 46 -5.977 3.946 3.472 1.00 0.00 O ATOM 698 CB VAL A 46 -4.926 6.977 3.362 1.00 0.00 C ATOM 699 CG1 VAL A 46 -6.046 6.879 2.368 1.00 0.00 C ATOM 700 CG2 VAL A 46 -5.439 7.639 4.641 1.00 0.00 C ATOM 0 H VAL A 46 -4.351 4.747 1.723 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.530 5.830 4.375 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.134 7.607 2.957 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -6.485 7.865 2.216 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.660 6.504 1.420 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.808 6.197 2.745 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -5.888 8.602 4.397 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.186 6.998 5.108 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.609 7.790 5.331 1.00 0.00 H new ATOM 710 N TYR A 47 -4.989 4.202 5.485 1.00 0.00 N ATOM 711 CA TYR A 47 -5.786 3.209 6.210 1.00 0.00 C ATOM 712 C TYR A 47 -5.754 3.490 7.716 1.00 0.00 C ATOM 713 O TYR A 47 -5.024 4.383 8.140 1.00 0.00 O ATOM 714 CB TYR A 47 -5.275 1.783 5.915 1.00 0.00 C ATOM 715 CG TYR A 47 -3.876 1.454 6.426 1.00 0.00 C ATOM 716 CD1 TYR A 47 -3.638 1.288 7.804 1.00 0.00 C ATOM 717 CD2 TYR A 47 -2.824 1.215 5.523 1.00 0.00 C ATOM 718 CE1 TYR A 47 -2.334 1.112 8.284 1.00 0.00 C ATOM 719 CE2 TYR A 47 -1.561 0.826 6.008 1.00 0.00 C ATOM 720 CZ TYR A 47 -1.293 0.854 7.383 1.00 0.00 C ATOM 721 OH TYR A 47 -0.056 0.528 7.847 1.00 0.00 O ATOM 0 H TYR A 47 -4.268 4.635 6.062 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.818 3.282 5.868 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.976 1.070 6.350 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.292 1.629 4.836 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.467 1.296 8.496 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.985 1.330 4.461 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.132 1.175 9.343 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.795 0.505 5.317 1.00 0.00 H new ATOM 0 HH TYR A 47 0.162 -0.389 7.580 1.00 0.00 H new ATOM 731 N GLN A 48 -6.498 2.719 8.529 1.00 0.00 N ATOM 732 CA GLN A 48 -6.447 2.760 9.979 1.00 0.00 C ATOM 733 C GLN A 48 -6.211 1.378 10.617 1.00 0.00 C ATOM 734 O GLN A 48 -6.721 0.378 10.105 1.00 0.00 O ATOM 735 CB GLN A 48 -7.729 3.463 10.451 1.00 0.00 C ATOM 736 CG GLN A 48 -8.507 2.708 11.525 1.00 0.00 C ATOM 737 CD GLN A 48 -9.695 3.511 12.049 1.00 0.00 C ATOM 738 OE1 GLN A 48 -9.526 4.558 12.668 1.00 0.00 O ATOM 739 NE2 GLN A 48 -10.914 3.025 11.825 1.00 0.00 N ATOM 0 H GLN A 48 -7.166 2.035 8.173 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.579 3.327 10.315 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.467 4.449 10.836 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -8.380 3.619 9.591 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.862 1.762 11.116 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.840 2.467 12.353 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -11.028 2.153 11.308 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -11.734 3.525 12.170 1.00 0.00 H new ATOM 748 N PRO A 49 -5.476 1.317 11.748 1.00 0.00 N ATOM 749 CA PRO A 49 -5.191 0.089 12.480 1.00 0.00 C ATOM 750 C PRO A 49 -6.455 -0.396 13.196 1.00 0.00 C ATOM 751 O PRO A 49 -6.619 -0.238 14.407 1.00 0.00 O ATOM 752 CB PRO A 49 -4.086 0.460 13.474 1.00 0.00 C ATOM 753 CG PRO A 49 -4.431 1.909 13.808 1.00 0.00 C ATOM 754 CD PRO A 49 -4.884 2.451 12.452 1.00 0.00 C ATOM 0 HA PRO A 49 -4.873 -0.725 11.829 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -4.102 -0.177 14.358 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -3.093 0.368 13.033 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.219 1.978 14.558 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -3.571 2.453 14.198 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.608 3.256 12.575 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.042 2.862 11.894 1.00 0.00 H new ATOM 762 N HIS A 50 -7.377 -0.977 12.433 1.00 0.00 N ATOM 763 CA HIS A 50 -8.595 -1.540 12.991 1.00 0.00 C ATOM 764 C HIS A 50 -9.118 -2.641 12.085 1.00 0.00 C ATOM 765 O HIS A 50 -9.309 -3.772 12.520 1.00 0.00 O ATOM 766 CB HIS A 50 -9.631 -0.427 13.225 1.00 0.00 C ATOM 767 CG HIS A 50 -10.211 -0.472 14.609 1.00 0.00 C ATOM 768 ND1 HIS A 50 -9.487 -0.338 15.771 1.00 0.00 N ATOM 769 CD2 HIS A 50 -11.524 -0.656 14.947 1.00 0.00 C ATOM 770 CE1 HIS A 50 -10.355 -0.437 16.794 1.00 0.00 C ATOM 771 NE2 HIS A 50 -11.607 -0.629 16.342 1.00 0.00 N ATOM 0 H HIS A 50 -7.299 -1.069 11.420 1.00 0.00 H new ATOM 0 HA HIS A 50 -8.385 -1.992 13.960 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -9.162 0.543 13.061 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -10.434 -0.521 12.494 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -8.480 -0.191 15.843 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -12.346 -0.796 14.261 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -10.083 -0.371 17.837 1.00 0.00 H new ATOM 779 N LEU A 51 -9.334 -2.304 10.813 1.00 0.00 N ATOM 780 CA LEU A 51 -9.780 -3.272 9.828 1.00 0.00 C ATOM 781 C LEU A 51 -8.587 -4.026 9.235 1.00 0.00 C ATOM 782 O LEU A 51 -8.771 -5.144 8.760 1.00 0.00 O ATOM 783 CB LEU A 51 -10.607 -2.572 8.748 1.00 0.00 C ATOM 784 CG LEU A 51 -11.981 -2.110 9.261 1.00 0.00 C ATOM 785 CD1 LEU A 51 -12.545 -1.021 8.342 1.00 0.00 C ATOM 786 CD2 LEU A 51 -12.982 -3.271 9.322 1.00 0.00 C ATOM 0 H LEU A 51 -9.205 -1.361 10.446 1.00 0.00 H new ATOM 0 HA LEU A 51 -10.418 -4.011 10.313 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.054 -1.710 8.374 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.747 -3.250 7.906 1.00 0.00 H new ATOM 0 HG LEU A 51 -11.838 -1.719 10.268 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.518 -0.700 8.713 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.864 -0.170 8.326 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.654 -1.417 7.333 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -13.941 -2.906 9.689 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.112 -3.692 8.325 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -12.605 -4.041 9.995 1.00 0.00 H new ATOM 798 N ILE A 52 -7.380 -3.433 9.257 1.00 0.00 N ATOM 799 CA ILE A 52 -6.186 -4.037 8.698 1.00 0.00 C ATOM 800 C ILE A 52 -5.087 -4.107 9.754 1.00 0.00 C ATOM 801 O ILE A 52 -4.950 -3.178 10.549 1.00 0.00 O ATOM 802 CB ILE A 52 -5.804 -3.255 7.439 1.00 0.00 C ATOM 803 CG1 ILE A 52 -4.807 -4.000 6.555 1.00 0.00 C ATOM 804 CG2 ILE A 52 -5.234 -1.888 7.785 1.00 0.00 C ATOM 805 CD1 ILE A 52 -5.375 -5.321 6.059 1.00 0.00 C ATOM 0 H ILE A 52 -7.218 -2.514 9.669 1.00 0.00 H new ATOM 0 HA ILE A 52 -6.358 -5.071 8.399 1.00 0.00 H new ATOM 0 HB ILE A 52 -6.731 -3.136 6.878 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.539 -3.376 5.703 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.891 -4.185 7.115 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.973 -1.360 6.868 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.978 -1.313 8.336 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.342 -2.011 8.399 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.637 -5.822 5.433 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -5.619 -5.955 6.911 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.277 -5.133 5.477 1.00 0.00 H new ATOM 817 N SER A 53 -4.256 -5.158 9.741 1.00 0.00 N ATOM 818 CA SER A 53 -3.204 -5.359 10.747 1.00 0.00 C ATOM 819 C SER A 53 -1.986 -4.453 10.562 1.00 0.00 C ATOM 820 O SER A 53 -0.883 -4.787 10.992 1.00 0.00 O ATOM 821 CB SER A 53 -2.771 -6.827 10.776 1.00 0.00 C ATOM 822 OG SER A 53 -3.351 -7.518 11.864 1.00 0.00 O ATOM 0 H SER A 53 -4.294 -5.892 9.034 1.00 0.00 H new ATOM 0 HA SER A 53 -3.646 -5.080 11.703 1.00 0.00 H new ATOM 0 HB2 SER A 53 -3.058 -7.310 9.842 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.685 -6.885 10.844 1.00 0.00 H new ATOM 0 HG SER A 53 -3.056 -8.452 11.853 1.00 0.00 H new ATOM 828 N VAL A 54 -2.162 -3.317 9.899 1.00 0.00 N ATOM 829 CA VAL A 54 -1.140 -2.320 9.613 1.00 0.00 C ATOM 830 C VAL A 54 -0.220 -2.812 8.485 1.00 0.00 C ATOM 831 O VAL A 54 -0.044 -2.138 7.468 1.00 0.00 O ATOM 832 CB VAL A 54 -0.442 -1.871 10.923 1.00 0.00 C ATOM 833 CG1 VAL A 54 1.062 -2.128 10.956 1.00 0.00 C ATOM 834 CG2 VAL A 54 -0.699 -0.390 11.181 1.00 0.00 C ATOM 0 H VAL A 54 -3.074 -3.053 9.526 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.584 -1.405 9.220 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.882 -2.487 11.708 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.469 -1.784 11.907 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.251 -3.196 10.845 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.541 -1.588 10.140 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.203 -0.090 12.104 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.307 0.197 10.351 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.771 -0.217 11.273 1.00 0.00 H new ATOM 844 N GLU A 55 0.337 -4.007 8.668 1.00 0.00 N ATOM 845 CA GLU A 55 1.351 -4.633 7.848 1.00 0.00 C ATOM 846 C GLU A 55 0.698 -5.576 6.826 1.00 0.00 C ATOM 847 O GLU A 55 1.187 -5.682 5.696 1.00 0.00 O ATOM 848 CB GLU A 55 2.304 -5.333 8.817 1.00 0.00 C ATOM 849 CG GLU A 55 3.652 -5.805 8.253 1.00 0.00 C ATOM 850 CD GLU A 55 4.570 -4.705 7.716 1.00 0.00 C ATOM 851 OE1 GLU A 55 4.337 -3.527 8.046 1.00 0.00 O ATOM 852 OE2 GLU A 55 5.501 -5.082 6.962 1.00 0.00 O ATOM 0 H GLU A 55 0.066 -4.600 9.453 1.00 0.00 H new ATOM 0 HA GLU A 55 1.914 -3.918 7.248 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.503 -4.654 9.646 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.789 -6.199 9.232 1.00 0.00 H new ATOM 0 HG2 GLU A 55 4.183 -6.345 9.037 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.460 -6.516 7.450 1.00 0.00 H new ATOM 859 N GLU A 56 -0.422 -6.227 7.203 1.00 0.00 N ATOM 860 CA GLU A 56 -1.215 -7.083 6.311 1.00 0.00 C ATOM 861 C GLU A 56 -1.360 -6.436 4.939 1.00 0.00 C ATOM 862 O GLU A 56 -1.076 -7.038 3.904 1.00 0.00 O ATOM 863 CB GLU A 56 -2.630 -7.268 6.873 1.00 0.00 C ATOM 864 CG GLU A 56 -2.871 -8.614 7.549 1.00 0.00 C ATOM 865 CD GLU A 56 -4.339 -8.737 7.949 1.00 0.00 C ATOM 866 OE1 GLU A 56 -4.855 -7.725 8.479 1.00 0.00 O ATOM 867 OE2 GLU A 56 -4.910 -9.816 7.691 1.00 0.00 O ATOM 0 H GLU A 56 -0.802 -6.169 8.148 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.699 -8.040 6.232 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.828 -6.474 7.593 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.348 -7.149 6.062 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.600 -9.425 6.873 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.236 -8.708 8.430 1.00 0.00 H new ATOM 874 N MET A 57 -1.834 -5.190 4.970 1.00 0.00 N ATOM 875 CA MET A 57 -2.057 -4.342 3.838 1.00 0.00 C ATOM 876 C MET A 57 -0.971 -4.510 2.775 1.00 0.00 C ATOM 877 O MET A 57 -1.273 -4.853 1.633 1.00 0.00 O ATOM 878 CB MET A 57 -2.122 -2.921 4.399 1.00 0.00 C ATOM 879 CG MET A 57 -3.150 -2.104 3.641 1.00 0.00 C ATOM 880 SD MET A 57 -2.656 -1.553 1.992 1.00 0.00 S ATOM 881 CE MET A 57 -1.148 -0.651 2.414 1.00 0.00 C ATOM 0 H MET A 57 -2.082 -4.734 5.848 1.00 0.00 H new ATOM 0 HA MET A 57 -2.981 -4.597 3.319 1.00 0.00 H new ATOM 0 HB2 MET A 57 -2.380 -2.952 5.458 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.143 -2.447 4.323 1.00 0.00 H new ATOM 0 HG2 MET A 57 -4.060 -2.696 3.548 1.00 0.00 H new ATOM 0 HG3 MET A 57 -3.400 -1.226 4.237 1.00 0.00 H new ATOM 0 HE1 MET A 57 -1.183 0.344 1.971 1.00 0.00 H new ATOM 0 HE2 MET A 57 -1.068 -0.563 3.497 1.00 0.00 H new ATOM 0 HE3 MET A 57 -0.282 -1.189 2.029 1.00 0.00 H new ATOM 891 N LYS A 58 0.286 -4.281 3.166 1.00 0.00 N ATOM 892 CA LYS A 58 1.444 -4.431 2.304 1.00 0.00 C ATOM 893 C LYS A 58 1.769 -5.902 2.047 1.00 0.00 C ATOM 894 O LYS A 58 2.083 -6.274 0.919 1.00 0.00 O ATOM 895 CB LYS A 58 2.609 -3.626 2.877 1.00 0.00 C ATOM 896 CG LYS A 58 3.917 -3.805 2.086 1.00 0.00 C ATOM 897 CD LYS A 58 4.816 -4.931 2.620 1.00 0.00 C ATOM 898 CE LYS A 58 5.162 -4.721 4.097 1.00 0.00 C ATOM 899 NZ LYS A 58 6.340 -5.483 4.539 1.00 0.00 N ATOM 0 H LYS A 58 0.523 -3.980 4.111 1.00 0.00 H new ATOM 0 HA LYS A 58 1.225 -4.022 1.318 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.341 -2.570 2.889 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.774 -3.925 3.912 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.675 -4.010 1.043 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.474 -2.868 2.106 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.312 -5.890 2.496 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.733 -4.975 2.033 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.339 -3.660 4.273 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.305 -5.007 4.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.308 -5.604 5.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.341 -6.417 4.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.205 -4.968 4.277 1.00 0.00 H new ATOM 913 N LYS A 59 1.715 -6.760 3.066 1.00 0.00 N ATOM 914 CA LYS A 59 1.908 -8.193 2.874 1.00 0.00 C ATOM 915 C LYS A 59 1.036 -8.774 1.764 1.00 0.00 C ATOM 916 O LYS A 59 1.453 -9.721 1.100 1.00 0.00 O ATOM 917 CB LYS A 59 1.690 -8.935 4.193 1.00 0.00 C ATOM 918 CG LYS A 59 3.028 -9.253 4.849 1.00 0.00 C ATOM 919 CD LYS A 59 3.882 -8.002 5.097 1.00 0.00 C ATOM 920 CE LYS A 59 5.072 -8.367 6.002 1.00 0.00 C ATOM 921 NZ LYS A 59 6.062 -9.209 5.298 1.00 0.00 N ATOM 0 H LYS A 59 1.539 -6.485 4.032 1.00 0.00 H new ATOM 0 HA LYS A 59 2.939 -8.335 2.549 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.084 -8.327 4.864 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.138 -9.857 4.012 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.851 -9.760 5.797 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.582 -9.946 4.216 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.241 -7.600 4.150 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.280 -7.224 5.566 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.555 -7.455 6.352 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.709 -8.894 6.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 6.537 -9.832 5.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.579 -9.787 4.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.768 -8.601 4.835 1.00 0.00 H new ATOM 935 N GLN A 60 -0.142 -8.200 1.512 1.00 0.00 N ATOM 936 CA GLN A 60 -0.981 -8.679 0.434 1.00 0.00 C ATOM 937 C GLN A 60 -0.250 -8.490 -0.895 1.00 0.00 C ATOM 938 O GLN A 60 -0.382 -9.316 -1.788 1.00 0.00 O ATOM 939 CB GLN A 60 -2.370 -8.026 0.493 1.00 0.00 C ATOM 940 CG GLN A 60 -2.529 -6.930 -0.556 1.00 0.00 C ATOM 941 CD GLN A 60 -3.834 -6.179 -0.402 1.00 0.00 C ATOM 942 OE1 GLN A 60 -4.831 -6.544 -1.027 1.00 0.00 O ATOM 943 NE2 GLN A 60 -3.817 -5.125 0.406 1.00 0.00 N ATOM 0 H GLN A 60 -0.525 -7.414 2.037 1.00 0.00 H new ATOM 0 HA GLN A 60 -1.168 -9.748 0.539 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -3.136 -8.787 0.342 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -2.531 -7.605 1.485 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -1.697 -6.230 -0.477 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -2.481 -7.372 -1.551 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -2.959 -4.873 0.897 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -4.662 -4.568 0.536 1.00 0.00 H new ATOM 952 N ILE A 61 0.513 -7.398 -1.023 1.00 0.00 N ATOM 953 CA ILE A 61 1.307 -7.105 -2.201 1.00 0.00 C ATOM 954 C ILE A 61 2.466 -8.095 -2.281 1.00 0.00 C ATOM 955 O ILE A 61 2.682 -8.669 -3.347 1.00 0.00 O ATOM 956 CB ILE A 61 1.763 -5.637 -2.247 1.00 0.00 C ATOM 957 CG1 ILE A 61 0.569 -4.708 -2.530 1.00 0.00 C ATOM 958 CG2 ILE A 61 2.799 -5.409 -3.358 1.00 0.00 C ATOM 959 CD1 ILE A 61 0.105 -4.076 -1.228 1.00 0.00 C ATOM 0 H ILE A 61 0.591 -6.688 -0.295 1.00 0.00 H new ATOM 0 HA ILE A 61 0.688 -7.232 -3.089 1.00 0.00 H new ATOM 0 HB ILE A 61 2.204 -5.413 -1.276 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.856 -3.934 -3.241 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.246 -5.272 -2.985 1.00 0.00 H new ATOM 0 HG21 ILE A 61 3.101 -4.362 -3.364 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.671 -6.037 -3.177 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.361 -5.666 -4.322 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -0.741 -3.417 -1.425 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.198 -4.858 -0.532 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.921 -3.499 -0.793 1.00 0.00 H new ATOM 971 N GLU A 62 3.175 -8.334 -1.167 1.00 0.00 N ATOM 972 CA GLU A 62 4.249 -9.328 -1.138 1.00 0.00 C ATOM 973 C GLU A 62 3.697 -10.642 -1.707 1.00 0.00 C ATOM 974 O GLU A 62 4.262 -11.246 -2.618 1.00 0.00 O ATOM 975 CB GLU A 62 4.776 -9.555 0.290 1.00 0.00 C ATOM 976 CG GLU A 62 5.319 -8.297 0.986 1.00 0.00 C ATOM 977 CD GLU A 62 5.871 -8.611 2.372 1.00 0.00 C ATOM 978 OE1 GLU A 62 5.773 -9.773 2.822 1.00 0.00 O ATOM 979 OE2 GLU A 62 6.322 -7.686 3.088 1.00 0.00 O ATOM 0 H GLU A 62 3.022 -7.853 -0.281 1.00 0.00 H new ATOM 0 HA GLU A 62 5.085 -8.967 -1.736 1.00 0.00 H new ATOM 0 HB2 GLU A 62 3.971 -9.970 0.897 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.567 -10.304 0.255 1.00 0.00 H new ATOM 0 HG2 GLU A 62 6.104 -7.853 0.374 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.524 -7.556 1.071 1.00 0.00 H new ATOM 986 N ALA A 63 2.533 -11.035 -1.183 1.00 0.00 N ATOM 987 CA ALA A 63 1.811 -12.239 -1.547 1.00 0.00 C ATOM 988 C ALA A 63 1.384 -12.291 -3.022 1.00 0.00 C ATOM 989 O ALA A 63 1.131 -13.382 -3.524 1.00 0.00 O ATOM 990 CB ALA A 63 0.608 -12.377 -0.615 1.00 0.00 C ATOM 0 H ALA A 63 2.054 -10.494 -0.463 1.00 0.00 H new ATOM 0 HA ALA A 63 2.490 -13.084 -1.428 1.00 0.00 H new ATOM 0 HB1 ALA A 63 0.050 -13.278 -0.872 1.00 0.00 H new ATOM 0 HB2 ALA A 63 0.953 -12.446 0.417 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -0.039 -11.506 -0.724 1.00 0.00 H new ATOM 996 N MET A 64 1.312 -11.159 -3.737 1.00 0.00 N ATOM 997 CA MET A 64 1.088 -11.186 -5.181 1.00 0.00 C ATOM 998 C MET A 64 2.269 -11.871 -5.879 1.00 0.00 C ATOM 999 O MET A 64 2.097 -12.432 -6.958 1.00 0.00 O ATOM 1000 CB MET A 64 0.904 -9.771 -5.759 1.00 0.00 C ATOM 1001 CG MET A 64 -0.232 -8.969 -5.112 1.00 0.00 C ATOM 1002 SD MET A 64 -1.939 -9.500 -5.403 1.00 0.00 S ATOM 1003 CE MET A 64 -2.231 -8.752 -7.020 1.00 0.00 C ATOM 0 H MET A 64 1.405 -10.224 -3.340 1.00 0.00 H new ATOM 0 HA MET A 64 0.170 -11.746 -5.361 1.00 0.00 H new ATOM 0 HB2 MET A 64 1.836 -9.219 -5.641 1.00 0.00 H new ATOM 0 HB3 MET A 64 0.714 -9.850 -6.829 1.00 0.00 H new ATOM 0 HG2 MET A 64 -0.065 -8.967 -4.035 1.00 0.00 H new ATOM 0 HG3 MET A 64 -0.144 -7.937 -5.451 1.00 0.00 H new ATOM 0 HE1 MET A 64 -3.244 -8.983 -7.350 1.00 0.00 H new ATOM 0 HE2 MET A 64 -2.110 -7.671 -6.948 1.00 0.00 H new ATOM 0 HE3 MET A 64 -1.515 -9.150 -7.740 1.00 0.00 H new ATOM 1013 N GLY A 65 3.467 -11.795 -5.284 1.00 0.00 N ATOM 1014 CA GLY A 65 4.692 -12.369 -5.823 1.00 0.00 C ATOM 1015 C GLY A 65 5.836 -11.359 -5.774 1.00 0.00 C ATOM 1016 O GLY A 65 6.994 -11.736 -5.608 1.00 0.00 O ATOM 0 H GLY A 65 3.607 -11.319 -4.393 1.00 0.00 H new ATOM 0 HA2 GLY A 65 4.962 -13.258 -5.254 1.00 0.00 H new ATOM 0 HA3 GLY A 65 4.527 -12.687 -6.852 1.00 0.00 H new ATOM 1020 N PHE A 66 5.522 -10.072 -5.940 1.00 0.00 N ATOM 1021 CA PHE A 66 6.521 -9.016 -6.011 1.00 0.00 C ATOM 1022 C PHE A 66 6.959 -8.643 -4.594 1.00 0.00 C ATOM 1023 O PHE A 66 6.111 -8.197 -3.825 1.00 0.00 O ATOM 1024 CB PHE A 66 5.924 -7.794 -6.711 1.00 0.00 C ATOM 1025 CG PHE A 66 5.636 -8.023 -8.178 1.00 0.00 C ATOM 1026 CD1 PHE A 66 6.709 -8.109 -9.081 1.00 0.00 C ATOM 1027 CD2 PHE A 66 4.324 -8.255 -8.629 1.00 0.00 C ATOM 1028 CE1 PHE A 66 6.472 -8.379 -10.437 1.00 0.00 C ATOM 1029 CE2 PHE A 66 4.082 -8.489 -9.994 1.00 0.00 C ATOM 1030 CZ PHE A 66 5.155 -8.546 -10.900 1.00 0.00 C ATOM 0 H PHE A 66 4.563 -9.737 -6.029 1.00 0.00 H new ATOM 0 HA PHE A 66 7.385 -9.363 -6.577 1.00 0.00 H new ATOM 0 HB2 PHE A 66 5.000 -7.511 -6.207 1.00 0.00 H new ATOM 0 HB3 PHE A 66 6.612 -6.955 -6.610 1.00 0.00 H new ATOM 0 HD1 PHE A 66 7.720 -7.967 -8.730 1.00 0.00 H new ATOM 0 HD2 PHE A 66 3.503 -8.253 -7.927 1.00 0.00 H new ATOM 0 HE1 PHE A 66 7.301 -8.459 -11.125 1.00 0.00 H new ATOM 0 HE2 PHE A 66 3.070 -8.625 -10.347 1.00 0.00 H new ATOM 0 HZ PHE A 66 4.968 -8.718 -11.950 1.00 0.00 H new ATOM 1040 N PRO A 67 8.241 -8.792 -4.225 1.00 0.00 N ATOM 1041 CA PRO A 67 8.698 -8.456 -2.889 1.00 0.00 C ATOM 1042 C PRO A 67 8.520 -6.954 -2.650 1.00 0.00 C ATOM 1043 O PRO A 67 9.058 -6.133 -3.388 1.00 0.00 O ATOM 1044 CB PRO A 67 10.160 -8.910 -2.823 1.00 0.00 C ATOM 1045 CG PRO A 67 10.617 -8.858 -4.281 1.00 0.00 C ATOM 1046 CD PRO A 67 9.352 -9.218 -5.062 1.00 0.00 C ATOM 0 HA PRO A 67 8.128 -8.950 -2.102 1.00 0.00 H new ATOM 0 HB2 PRO A 67 10.757 -8.251 -2.192 1.00 0.00 H new ATOM 0 HB3 PRO A 67 10.250 -9.915 -2.410 1.00 0.00 H new ATOM 0 HG2 PRO A 67 10.988 -7.869 -4.551 1.00 0.00 H new ATOM 0 HG3 PRO A 67 11.424 -9.565 -4.475 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.331 -8.714 -6.028 1.00 0.00 H new ATOM 0 HD3 PRO A 67 9.305 -10.289 -5.260 1.00 0.00 H new ATOM 1054 N ALA A 68 7.736 -6.601 -1.630 1.00 0.00 N ATOM 1055 CA ALA A 68 7.371 -5.241 -1.277 1.00 0.00 C ATOM 1056 C ALA A 68 7.801 -4.981 0.165 1.00 0.00 C ATOM 1057 O ALA A 68 8.331 -5.869 0.831 1.00 0.00 O ATOM 1058 CB ALA A 68 5.862 -5.084 -1.478 1.00 0.00 C ATOM 0 H ALA A 68 7.323 -7.292 -1.003 1.00 0.00 H new ATOM 0 HA ALA A 68 7.872 -4.506 -1.907 1.00 0.00 H new ATOM 0 HB1 ALA A 68 5.564 -4.068 -1.218 1.00 0.00 H new ATOM 0 HB2 ALA A 68 5.611 -5.281 -2.520 1.00 0.00 H new ATOM 0 HB3 ALA A 68 5.334 -5.791 -0.838 1.00 0.00 H new ATOM 1064 N PHE A 69 7.587 -3.760 0.657 1.00 0.00 N ATOM 1065 CA PHE A 69 8.068 -3.338 1.967 1.00 0.00 C ATOM 1066 C PHE A 69 7.263 -2.160 2.496 1.00 0.00 C ATOM 1067 O PHE A 69 6.642 -1.460 1.712 1.00 0.00 O ATOM 1068 CB PHE A 69 9.567 -3.014 1.913 1.00 0.00 C ATOM 1069 CG PHE A 69 10.345 -3.685 3.022 1.00 0.00 C ATOM 1070 CD1 PHE A 69 10.500 -3.054 4.270 1.00 0.00 C ATOM 1071 CD2 PHE A 69 10.838 -4.987 2.830 1.00 0.00 C ATOM 1072 CE1 PHE A 69 11.143 -3.727 5.322 1.00 0.00 C ATOM 1073 CE2 PHE A 69 11.514 -5.644 3.870 1.00 0.00 C ATOM 1074 CZ PHE A 69 11.656 -5.021 5.121 1.00 0.00 C ATOM 0 H PHE A 69 7.073 -3.036 0.154 1.00 0.00 H new ATOM 0 HA PHE A 69 7.928 -4.165 2.663 1.00 0.00 H new ATOM 0 HB2 PHE A 69 9.969 -3.329 0.950 1.00 0.00 H new ATOM 0 HB3 PHE A 69 9.705 -1.935 1.979 1.00 0.00 H new ATOM 0 HD1 PHE A 69 10.125 -2.052 4.419 1.00 0.00 H new ATOM 0 HD2 PHE A 69 10.697 -5.483 1.881 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.244 -3.250 6.286 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.925 -6.629 3.708 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.158 -5.535 5.927 1.00 0.00 H new ATOM 1084 N VAL A 70 7.265 -1.927 3.811 1.00 0.00 N ATOM 1085 CA VAL A 70 6.658 -0.774 4.453 1.00 0.00 C ATOM 1086 C VAL A 70 7.798 0.157 4.858 1.00 0.00 C ATOM 1087 O VAL A 70 8.747 -0.287 5.503 1.00 0.00 O ATOM 1088 CB VAL A 70 5.804 -1.272 5.639 1.00 0.00 C ATOM 1089 CG1 VAL A 70 5.886 -0.406 6.895 1.00 0.00 C ATOM 1090 CG2 VAL A 70 4.342 -1.361 5.193 1.00 0.00 C ATOM 0 H VAL A 70 7.707 -2.563 4.475 1.00 0.00 H new ATOM 0 HA VAL A 70 5.985 -0.216 3.802 1.00 0.00 H new ATOM 0 HB VAL A 70 6.211 -2.244 5.917 1.00 0.00 H new ATOM 0 HG11 VAL A 70 5.254 -0.833 7.674 1.00 0.00 H new ATOM 0 HG12 VAL A 70 6.918 -0.369 7.245 1.00 0.00 H new ATOM 0 HG13 VAL A 70 5.545 0.603 6.664 1.00 0.00 H new ATOM 0 HG21 VAL A 70 3.729 -1.712 6.023 1.00 0.00 H new ATOM 0 HG22 VAL A 70 3.997 -0.376 4.878 1.00 0.00 H new ATOM 0 HG23 VAL A 70 4.258 -2.058 4.360 1.00 0.00 H new