USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 420 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 14:sc= 0.917 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl -172:sc= 0 (180deg=-0.0877) USER MOD Single : A 21 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0658) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.159 USER MOD Single : A 24 LYS NZ :NH3+ -111:sc= 1.21 (180deg=-0.943) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.761 K(o=-0.76,f=-2!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.0182 K(o=-0.018,f=-1.4!) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.224 K(o=-0.22,f=-1.8!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -170:sc= -1.3 USER MOD Single : A 63 SER OG : rot 81:sc= 0.031 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.176 7.722 13.951 1.00 0.00 N ATOM 2 CA SER A 1 5.661 8.492 12.818 1.00 0.00 C ATOM 3 C SER A 1 6.660 7.662 12.010 1.00 0.00 C ATOM 4 O SER A 1 6.432 7.380 10.834 1.00 0.00 O ATOM 5 CB SER A 1 6.307 9.801 13.277 1.00 0.00 C ATOM 6 OG SER A 1 7.081 10.406 12.244 1.00 0.00 O ATOM 0 H1 SER A 1 4.498 8.293 14.494 1.00 0.00 H new ATOM 0 H2 SER A 1 4.706 6.860 13.609 1.00 0.00 H new ATOM 0 H3 SER A 1 5.976 7.461 14.562 1.00 0.00 H new ATOM 0 HA SER A 1 4.809 8.741 12.185 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.531 10.494 13.601 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.943 9.608 14.141 1.00 0.00 H new ATOM 0 HG SER A 1 7.475 11.240 12.576 1.00 0.00 H new ATOM 11 N ASP A 2 7.746 7.293 12.673 1.00 0.00 N ATOM 12 CA ASP A 2 8.781 6.501 12.030 1.00 0.00 C ATOM 13 C ASP A 2 8.204 5.140 11.636 1.00 0.00 C ATOM 14 O ASP A 2 8.689 4.504 10.700 1.00 0.00 O ATOM 15 CB ASP A 2 9.958 6.259 12.978 1.00 0.00 C ATOM 16 CG ASP A 2 10.241 7.397 13.961 1.00 0.00 C ATOM 17 OD1 ASP A 2 10.094 8.563 13.537 1.00 0.00 O ATOM 18 OD2 ASP A 2 10.598 7.075 15.115 1.00 0.00 O ATOM 0 H ASP A 2 7.932 7.528 13.648 1.00 0.00 H new ATOM 0 HA ASP A 2 9.130 7.048 11.154 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.767 5.348 13.545 1.00 0.00 H new ATOM 0 HB3 ASP A 2 10.854 6.082 12.383 1.00 0.00 H new ATOM 22 N ASP A 3 7.180 4.732 12.371 1.00 0.00 N ATOM 23 CA ASP A 3 6.533 3.458 12.110 1.00 0.00 C ATOM 24 C ASP A 3 5.553 3.617 10.946 1.00 0.00 C ATOM 25 O ASP A 3 4.399 3.204 11.040 1.00 0.00 O ATOM 26 CB ASP A 3 5.743 2.981 13.331 1.00 0.00 C ATOM 27 CG ASP A 3 4.941 1.695 13.120 1.00 0.00 C ATOM 28 OD1 ASP A 3 5.568 0.697 12.704 1.00 0.00 O ATOM 29 OD2 ASP A 3 3.719 1.739 13.380 1.00 0.00 O ATOM 0 H ASP A 3 6.783 5.261 13.147 1.00 0.00 H new ATOM 0 HA ASP A 3 7.308 2.729 11.874 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.437 2.827 14.157 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.058 3.773 13.634 1.00 0.00 H new ATOM 33 N LYS A 4 6.050 4.218 9.874 1.00 0.00 N ATOM 34 CA LYS A 4 5.233 4.437 8.693 1.00 0.00 C ATOM 35 C LYS A 4 6.014 5.287 7.688 1.00 0.00 C ATOM 36 O LYS A 4 5.850 5.134 6.479 1.00 0.00 O ATOM 37 CB LYS A 4 3.878 5.033 9.081 1.00 0.00 C ATOM 38 CG LYS A 4 2.729 4.206 8.501 1.00 0.00 C ATOM 39 CD LYS A 4 2.656 2.829 9.163 1.00 0.00 C ATOM 40 CE LYS A 4 1.657 1.924 8.439 1.00 0.00 C ATOM 41 NZ LYS A 4 0.823 1.188 9.415 1.00 0.00 N ATOM 0 H LYS A 4 7.008 4.560 9.799 1.00 0.00 H new ATOM 0 HA LYS A 4 5.009 3.489 8.204 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.791 5.071 10.167 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.811 6.059 8.719 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.787 4.734 8.647 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.866 4.090 7.426 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.643 2.366 9.156 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.362 2.939 10.207 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.021 2.523 7.787 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.191 1.218 7.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.151 0.579 8.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.433 0.602 10.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.299 1.866 10.005 1.00 0.00 H new ATOM 51 N ILE A 5 6.847 6.166 8.228 1.00 0.00 N ATOM 52 CA ILE A 5 7.654 7.040 7.393 1.00 0.00 C ATOM 53 C ILE A 5 8.165 6.256 6.184 1.00 0.00 C ATOM 54 O ILE A 5 7.951 6.659 5.042 1.00 0.00 O ATOM 55 CB ILE A 5 8.765 7.693 8.219 1.00 0.00 C ATOM 56 CG1 ILE A 5 9.372 8.884 7.476 1.00 0.00 C ATOM 57 CG2 ILE A 5 9.827 6.665 8.618 1.00 0.00 C ATOM 58 CD1 ILE A 5 8.284 9.862 7.027 1.00 0.00 C ATOM 0 H ILE A 5 6.980 6.291 9.231 1.00 0.00 H new ATOM 0 HA ILE A 5 7.051 7.862 7.007 1.00 0.00 H new ATOM 0 HB ILE A 5 8.326 8.077 9.140 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.083 9.397 8.124 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.929 8.530 6.608 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.605 7.154 9.204 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.365 5.877 9.214 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.268 6.230 7.721 1.00 0.00 H new ATOM 0 HD11 ILE A 5 8.742 10.700 6.501 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.589 9.352 6.360 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.745 10.232 7.899 1.00 0.00 H new ATOM 69 N GLY A 6 8.832 5.149 6.476 1.00 0.00 N ATOM 70 CA GLY A 6 9.376 4.304 5.426 1.00 0.00 C ATOM 71 C GLY A 6 8.269 3.804 4.496 1.00 0.00 C ATOM 72 O GLY A 6 8.236 4.158 3.319 1.00 0.00 O ATOM 0 H GLY A 6 9.008 4.818 7.424 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.114 4.863 4.851 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.894 3.454 5.870 1.00 0.00 H new ATOM 76 N LEU A 7 7.391 2.989 5.059 1.00 0.00 N ATOM 77 CA LEU A 7 6.285 2.436 4.296 1.00 0.00 C ATOM 78 C LEU A 7 5.652 3.543 3.450 1.00 0.00 C ATOM 79 O LEU A 7 5.274 3.312 2.302 1.00 0.00 O ATOM 80 CB LEU A 7 5.294 1.728 5.222 1.00 0.00 C ATOM 81 CG LEU A 7 4.958 0.279 4.862 1.00 0.00 C ATOM 82 CD1 LEU A 7 6.213 -0.597 4.884 1.00 0.00 C ATOM 83 CD2 LEU A 7 3.860 -0.271 5.774 1.00 0.00 C ATOM 0 H LEU A 7 7.423 2.697 6.036 1.00 0.00 H new ATOM 0 HA LEU A 7 6.643 1.671 3.607 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.697 1.746 6.235 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.368 2.302 5.237 1.00 0.00 H new ATOM 0 HG LEU A 7 4.571 0.261 3.843 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.946 -1.622 4.625 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.935 -0.216 4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.653 -0.578 5.881 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.640 -1.302 5.497 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.197 -0.237 6.810 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.960 0.334 5.665 1.00 0.00 H new ATOM 94 N LYS A 8 5.557 4.720 4.049 1.00 0.00 N ATOM 95 CA LYS A 8 4.977 5.864 3.365 1.00 0.00 C ATOM 96 C LYS A 8 5.850 6.233 2.164 1.00 0.00 C ATOM 97 O LYS A 8 5.342 6.464 1.069 1.00 0.00 O ATOM 98 CB LYS A 8 4.755 7.019 4.343 1.00 0.00 C ATOM 99 CG LYS A 8 4.090 8.207 3.647 1.00 0.00 C ATOM 100 CD LYS A 8 4.093 9.443 4.550 1.00 0.00 C ATOM 101 CE LYS A 8 5.484 10.076 4.607 1.00 0.00 C ATOM 102 NZ LYS A 8 5.542 11.282 3.751 1.00 0.00 N ATOM 0 H LYS A 8 5.872 4.907 5.001 1.00 0.00 H new ATOM 0 HA LYS A 8 3.990 5.614 2.976 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.132 6.683 5.172 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.710 7.330 4.767 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.615 8.429 2.718 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.065 7.950 3.380 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.373 10.172 4.178 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.775 9.165 5.555 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.727 10.342 5.636 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.232 9.354 4.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.494 11.698 3.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.331 11.020 2.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.842 11.976 4.082 1.00 0.00 H new ATOM 112 N VAL A 9 7.152 6.276 2.412 1.00 0.00 N ATOM 113 CA VAL A 9 8.102 6.613 1.366 1.00 0.00 C ATOM 114 C VAL A 9 7.843 5.730 0.144 1.00 0.00 C ATOM 115 O VAL A 9 7.552 6.233 -0.940 1.00 0.00 O ATOM 116 CB VAL A 9 9.531 6.492 1.899 1.00 0.00 C ATOM 117 CG1 VAL A 9 10.552 6.675 0.774 1.00 0.00 C ATOM 118 CG2 VAL A 9 9.780 7.488 3.032 1.00 0.00 C ATOM 0 H VAL A 9 7.570 6.083 3.322 1.00 0.00 H new ATOM 0 HA VAL A 9 7.973 7.649 1.052 1.00 0.00 H new ATOM 0 HB VAL A 9 9.654 5.487 2.304 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.560 6.584 1.179 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.396 5.910 0.013 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.428 7.661 0.327 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.803 7.381 3.392 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.630 8.503 2.664 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.085 7.291 3.848 1.00 0.00 H new ATOM 128 N LEU A 10 7.959 4.427 0.360 1.00 0.00 N ATOM 129 CA LEU A 10 7.739 3.470 -0.711 1.00 0.00 C ATOM 130 C LEU A 10 6.330 3.656 -1.277 1.00 0.00 C ATOM 131 O LEU A 10 6.152 3.745 -2.491 1.00 0.00 O ATOM 132 CB LEU A 10 8.023 2.047 -0.223 1.00 0.00 C ATOM 133 CG LEU A 10 9.330 1.418 -0.712 1.00 0.00 C ATOM 134 CD1 LEU A 10 10.497 1.799 0.200 1.00 0.00 C ATOM 135 CD2 LEU A 10 9.188 -0.098 -0.858 1.00 0.00 C ATOM 0 H LEU A 10 8.202 4.013 1.260 1.00 0.00 H new ATOM 0 HA LEU A 10 8.436 3.648 -1.530 1.00 0.00 H new ATOM 0 HB2 LEU A 10 8.031 2.053 0.867 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.197 1.407 -0.532 1.00 0.00 H new ATOM 0 HG LEU A 10 9.552 1.817 -1.702 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.413 1.339 -0.170 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.613 2.883 0.209 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.298 1.447 1.212 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.131 -0.520 -1.207 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.930 -0.534 0.107 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.402 -0.322 -1.579 1.00 0.00 H new ATOM 146 N TYR A 11 5.366 3.709 -0.370 1.00 0.00 N ATOM 147 CA TYR A 11 3.978 3.883 -0.764 1.00 0.00 C ATOM 148 C TYR A 11 3.814 5.106 -1.669 1.00 0.00 C ATOM 149 O TYR A 11 3.304 4.994 -2.783 1.00 0.00 O ATOM 150 CB TYR A 11 3.198 4.114 0.531 1.00 0.00 C ATOM 151 CG TYR A 11 1.951 4.984 0.361 1.00 0.00 C ATOM 152 CD1 TYR A 11 1.246 4.954 -0.825 1.00 0.00 C ATOM 153 CD2 TYR A 11 1.532 5.799 1.393 1.00 0.00 C ATOM 154 CE1 TYR A 11 0.073 5.774 -0.987 1.00 0.00 C ATOM 155 CE2 TYR A 11 0.358 6.618 1.231 1.00 0.00 C ATOM 156 CZ TYR A 11 -0.313 6.565 0.050 1.00 0.00 C ATOM 157 OH TYR A 11 -1.421 7.339 -0.103 1.00 0.00 O ATOM 0 H TYR A 11 5.518 3.635 0.636 1.00 0.00 H new ATOM 0 HA TYR A 11 3.624 3.012 -1.316 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.902 3.149 0.941 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.858 4.582 1.262 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.574 4.315 -1.632 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.084 5.823 2.321 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.487 5.761 -1.910 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.018 7.260 2.030 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.920 7.043 -0.893 1.00 0.00 H new ATOM 166 N LYS A 12 4.256 6.244 -1.157 1.00 0.00 N ATOM 167 CA LYS A 12 4.164 7.487 -1.905 1.00 0.00 C ATOM 168 C LYS A 12 4.832 7.306 -3.269 1.00 0.00 C ATOM 169 O LYS A 12 4.394 7.887 -4.261 1.00 0.00 O ATOM 170 CB LYS A 12 4.737 8.647 -1.089 1.00 0.00 C ATOM 171 CG LYS A 12 5.014 9.860 -1.979 1.00 0.00 C ATOM 172 CD LYS A 12 6.394 9.756 -2.633 1.00 0.00 C ATOM 173 CE LYS A 12 7.128 11.098 -2.577 1.00 0.00 C ATOM 174 NZ LYS A 12 6.906 11.862 -3.825 1.00 0.00 N ATOM 0 H LYS A 12 4.679 6.332 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 12 3.121 7.743 -2.091 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.037 8.922 -0.301 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.659 8.332 -0.600 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.247 9.933 -2.750 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.957 10.772 -1.385 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.984 8.993 -2.126 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.286 9.439 -3.670 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.777 11.676 -1.722 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.195 10.930 -2.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.411 12.770 -3.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.263 11.315 -4.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.888 12.038 -3.948 1.00 0.00 H new ATOM 184 N LEU A 13 5.883 6.498 -3.275 1.00 0.00 N ATOM 185 CA LEU A 13 6.616 6.233 -4.502 1.00 0.00 C ATOM 186 C LEU A 13 5.868 5.179 -5.321 1.00 0.00 C ATOM 187 O LEU A 13 6.028 5.103 -6.538 1.00 0.00 O ATOM 188 CB LEU A 13 8.064 5.854 -4.189 1.00 0.00 C ATOM 189 CG LEU A 13 8.841 5.180 -5.322 1.00 0.00 C ATOM 190 CD1 LEU A 13 9.400 6.217 -6.297 1.00 0.00 C ATOM 191 CD2 LEU A 13 9.936 4.265 -4.768 1.00 0.00 C ATOM 0 H LEU A 13 6.244 6.019 -2.450 1.00 0.00 H new ATOM 0 HA LEU A 13 6.671 7.133 -5.115 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.599 6.757 -3.895 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.066 5.187 -3.327 1.00 0.00 H new ATOM 0 HG LEU A 13 8.149 4.551 -5.883 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.948 5.711 -7.092 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.579 6.790 -6.729 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.072 6.891 -5.766 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.473 3.799 -5.594 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.632 4.852 -4.168 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.484 3.492 -4.146 1.00 0.00 H new ATOM 202 N MET A 14 5.064 4.392 -4.620 1.00 0.00 N ATOM 203 CA MET A 14 4.292 3.345 -5.267 1.00 0.00 C ATOM 204 C MET A 14 3.123 3.937 -6.059 1.00 0.00 C ATOM 205 O MET A 14 3.006 3.709 -7.262 1.00 0.00 O ATOM 206 CB MET A 14 3.753 2.380 -4.209 1.00 0.00 C ATOM 207 CG MET A 14 4.897 1.651 -3.499 1.00 0.00 C ATOM 208 SD MET A 14 4.768 -0.107 -3.779 1.00 0.00 S ATOM 209 CE MET A 14 6.337 -0.410 -4.572 1.00 0.00 C ATOM 0 H MET A 14 4.931 4.459 -3.611 1.00 0.00 H new ATOM 0 HA MET A 14 4.945 2.813 -5.959 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.159 2.930 -3.479 1.00 0.00 H new ATOM 0 HB3 MET A 14 3.090 1.654 -4.678 1.00 0.00 H new ATOM 0 HG2 MET A 14 5.856 2.017 -3.867 1.00 0.00 H new ATOM 0 HG3 MET A 14 4.865 1.861 -2.430 1.00 0.00 H new ATOM 0 HE1 MET A 14 6.365 -1.434 -4.944 1.00 0.00 H new ATOM 0 HE2 MET A 14 6.463 0.282 -5.405 1.00 0.00 H new ATOM 0 HE3 MET A 14 7.143 -0.263 -3.853 1.00 0.00 H new ATOM 217 N ASP A 15 2.290 4.686 -5.352 1.00 0.00 N ATOM 218 CA ASP A 15 1.136 5.312 -5.975 1.00 0.00 C ATOM 219 C ASP A 15 1.517 5.797 -7.375 1.00 0.00 C ATOM 220 O ASP A 15 2.097 6.871 -7.527 1.00 0.00 O ATOM 221 CB ASP A 15 0.663 6.523 -5.167 1.00 0.00 C ATOM 222 CG ASP A 15 -0.436 7.354 -5.831 1.00 0.00 C ATOM 223 OD1 ASP A 15 -1.309 6.730 -6.474 1.00 0.00 O ATOM 224 OD2 ASP A 15 -0.379 8.593 -5.681 1.00 0.00 O ATOM 0 H ASP A 15 2.391 4.874 -4.354 1.00 0.00 H new ATOM 0 HA ASP A 15 0.336 4.573 -6.020 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.301 6.176 -4.199 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.519 7.169 -4.974 1.00 0.00 H new ATOM 228 N VAL A 16 1.175 4.982 -8.363 1.00 0.00 N ATOM 229 CA VAL A 16 1.475 5.314 -9.745 1.00 0.00 C ATOM 230 C VAL A 16 0.166 5.508 -10.513 1.00 0.00 C ATOM 231 O VAL A 16 0.085 6.352 -11.404 1.00 0.00 O ATOM 232 CB VAL A 16 2.376 4.240 -10.358 1.00 0.00 C ATOM 233 CG1 VAL A 16 1.601 2.941 -10.586 1.00 0.00 C ATOM 234 CG2 VAL A 16 3.011 4.735 -11.659 1.00 0.00 C ATOM 0 H VAL A 16 0.693 4.093 -8.233 1.00 0.00 H new ATOM 0 HA VAL A 16 2.027 6.252 -9.802 1.00 0.00 H new ATOM 0 HB VAL A 16 3.179 4.032 -9.651 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.264 2.194 -11.022 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.218 2.574 -9.634 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.769 3.128 -11.264 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.647 3.953 -12.074 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.227 4.984 -12.375 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.612 5.621 -11.456 1.00 0.00 H new ATOM 244 N ASP A 17 -0.825 4.713 -10.140 1.00 0.00 N ATOM 245 CA ASP A 17 -2.126 4.786 -10.782 1.00 0.00 C ATOM 246 C ASP A 17 -2.468 6.249 -11.069 1.00 0.00 C ATOM 247 O ASP A 17 -2.453 6.679 -12.221 1.00 0.00 O ATOM 248 CB ASP A 17 -3.221 4.214 -9.878 1.00 0.00 C ATOM 249 CG ASP A 17 -4.648 4.398 -10.396 1.00 0.00 C ATOM 250 OD1 ASP A 17 -5.119 5.556 -10.363 1.00 0.00 O ATOM 251 OD2 ASP A 17 -5.237 3.377 -10.812 1.00 0.00 O ATOM 0 H ASP A 17 -0.753 4.014 -9.400 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.079 4.205 -11.703 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.036 3.149 -9.738 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.143 4.683 -8.897 1.00 0.00 H new ATOM 255 N GLY A 18 -2.766 6.974 -10.001 1.00 0.00 N ATOM 256 CA GLY A 18 -3.110 8.381 -10.123 1.00 0.00 C ATOM 257 C GLY A 18 -4.342 8.720 -9.282 1.00 0.00 C ATOM 258 O GLY A 18 -5.228 9.441 -9.735 1.00 0.00 O ATOM 0 H GLY A 18 -2.776 6.614 -9.047 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.267 8.994 -9.803 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.301 8.623 -11.168 1.00 0.00 H new ATOM 262 N ASP A 19 -4.357 8.182 -8.070 1.00 0.00 N ATOM 263 CA ASP A 19 -5.465 8.418 -7.160 1.00 0.00 C ATOM 264 C ASP A 19 -4.920 8.888 -5.811 1.00 0.00 C ATOM 265 O ASP A 19 -5.451 9.823 -5.214 1.00 0.00 O ATOM 266 CB ASP A 19 -6.268 7.137 -6.927 1.00 0.00 C ATOM 267 CG ASP A 19 -6.685 6.394 -8.198 1.00 0.00 C ATOM 268 OD1 ASP A 19 -7.370 7.029 -9.028 1.00 0.00 O ATOM 269 OD2 ASP A 19 -6.309 5.208 -8.310 1.00 0.00 O ATOM 0 H ASP A 19 -3.619 7.584 -7.698 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.113 9.173 -7.605 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -5.676 6.463 -6.308 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -7.165 7.386 -6.359 1.00 0.00 H new ATOM 273 N GLY A 20 -3.866 8.217 -5.368 1.00 0.00 N ATOM 274 CA GLY A 20 -3.244 8.553 -4.100 1.00 0.00 C ATOM 275 C GLY A 20 -3.361 7.395 -3.107 1.00 0.00 C ATOM 276 O GLY A 20 -2.571 7.294 -2.168 1.00 0.00 O ATOM 0 H GLY A 20 -3.428 7.442 -5.866 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.193 8.795 -4.259 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.717 9.443 -3.684 1.00 0.00 H new ATOM 280 N LYS A 21 -4.351 6.549 -3.347 1.00 0.00 N ATOM 281 CA LYS A 21 -4.581 5.401 -2.487 1.00 0.00 C ATOM 282 C LYS A 21 -3.909 4.170 -3.096 1.00 0.00 C ATOM 283 O LYS A 21 -3.820 4.046 -4.317 1.00 0.00 O ATOM 284 CB LYS A 21 -6.079 5.219 -2.225 1.00 0.00 C ATOM 285 CG LYS A 21 -6.858 5.140 -3.539 1.00 0.00 C ATOM 286 CD LYS A 21 -7.812 6.328 -3.682 1.00 0.00 C ATOM 287 CE LYS A 21 -9.205 5.865 -4.112 1.00 0.00 C ATOM 288 NZ LYS A 21 -9.733 6.736 -5.185 1.00 0.00 N ATOM 0 H LYS A 21 -5.004 6.636 -4.126 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.127 5.561 -1.509 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.243 4.311 -1.645 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.451 6.051 -1.627 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.162 5.124 -4.378 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -7.423 4.209 -3.576 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.879 6.861 -2.734 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.416 7.030 -4.415 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.160 4.834 -4.462 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.880 5.882 -3.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.717 6.472 -5.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.699 7.728 -4.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.154 6.621 -6.041 1.00 0.00 H new ATOM 298 N LEU A 22 -3.453 3.288 -2.217 1.00 0.00 N ATOM 299 CA LEU A 22 -2.793 2.070 -2.653 1.00 0.00 C ATOM 300 C LEU A 22 -3.815 0.933 -2.715 1.00 0.00 C ATOM 301 O LEU A 22 -4.080 0.277 -1.709 1.00 0.00 O ATOM 302 CB LEU A 22 -1.588 1.765 -1.761 1.00 0.00 C ATOM 303 CG LEU A 22 -0.427 2.758 -1.838 1.00 0.00 C ATOM 304 CD1 LEU A 22 0.897 2.084 -1.472 1.00 0.00 C ATOM 305 CD2 LEU A 22 -0.367 3.426 -3.214 1.00 0.00 C ATOM 0 H LEU A 22 -3.528 3.394 -1.205 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.393 2.194 -3.659 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.930 1.716 -0.727 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.211 0.775 -2.019 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.602 3.545 -1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.706 2.812 -1.535 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.838 1.694 -0.456 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.092 1.265 -2.164 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.467 4.127 -3.242 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.227 2.665 -3.982 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.298 3.962 -3.399 1.00 0.00 H new ATOM 316 N THR A 23 -4.362 0.737 -3.906 1.00 0.00 N ATOM 317 CA THR A 23 -5.350 -0.308 -4.112 1.00 0.00 C ATOM 318 C THR A 23 -4.672 -1.600 -4.574 1.00 0.00 C ATOM 319 O THR A 23 -3.536 -1.573 -5.049 1.00 0.00 O ATOM 320 CB THR A 23 -6.395 0.217 -5.099 1.00 0.00 C ATOM 321 OG1 THR A 23 -5.876 -0.141 -6.377 1.00 0.00 O ATOM 322 CG2 THR A 23 -6.451 1.744 -5.134 1.00 0.00 C ATOM 0 H THR A 23 -4.140 1.284 -4.738 1.00 0.00 H new ATOM 0 HA THR A 23 -5.859 -0.560 -3.182 1.00 0.00 H new ATOM 0 HB THR A 23 -7.376 -0.176 -4.832 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.493 0.160 -7.077 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.208 2.064 -5.850 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.705 2.122 -4.144 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.479 2.137 -5.434 1.00 0.00 H new ATOM 330 N LYS A 24 -5.395 -2.698 -4.420 1.00 0.00 N ATOM 331 CA LYS A 24 -4.878 -3.997 -4.817 1.00 0.00 C ATOM 332 C LYS A 24 -4.443 -3.943 -6.282 1.00 0.00 C ATOM 333 O LYS A 24 -3.257 -4.057 -6.587 1.00 0.00 O ATOM 334 CB LYS A 24 -5.900 -5.096 -4.518 1.00 0.00 C ATOM 335 CG LYS A 24 -5.213 -6.451 -4.341 1.00 0.00 C ATOM 336 CD LYS A 24 -6.243 -7.578 -4.237 1.00 0.00 C ATOM 337 CE LYS A 24 -6.757 -7.720 -2.804 1.00 0.00 C ATOM 338 NZ LYS A 24 -8.141 -8.243 -2.799 1.00 0.00 N ATOM 0 H LYS A 24 -6.335 -2.716 -4.026 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.994 -4.249 -4.231 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.455 -4.845 -3.614 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.624 -5.155 -5.331 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.547 -6.638 -5.184 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.594 -6.435 -3.444 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.078 -7.376 -4.908 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.794 -8.517 -4.561 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.106 -8.391 -2.243 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.726 -6.753 -2.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.792 -7.498 -2.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.403 -8.541 -3.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.202 -9.057 -2.155 1.00 0.00 H new ATOM 348 N GLU A 25 -5.427 -3.768 -7.152 1.00 0.00 N ATOM 349 CA GLU A 25 -5.161 -3.696 -8.579 1.00 0.00 C ATOM 350 C GLU A 25 -3.893 -2.884 -8.843 1.00 0.00 C ATOM 351 O GLU A 25 -2.958 -3.372 -9.476 1.00 0.00 O ATOM 352 CB GLU A 25 -6.357 -3.107 -9.330 1.00 0.00 C ATOM 353 CG GLU A 25 -6.972 -4.139 -10.276 1.00 0.00 C ATOM 354 CD GLU A 25 -7.625 -3.459 -11.481 1.00 0.00 C ATOM 355 OE1 GLU A 25 -6.901 -2.710 -12.171 1.00 0.00 O ATOM 356 OE2 GLU A 25 -8.834 -3.702 -11.685 1.00 0.00 O ATOM 0 H GLU A 25 -6.410 -3.674 -6.896 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.003 -4.708 -8.951 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.109 -2.769 -8.616 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.040 -2.232 -9.897 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.201 -4.829 -10.618 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.715 -4.730 -9.741 1.00 0.00 H new ATOM 361 N GLU A 26 -3.900 -1.656 -8.343 1.00 0.00 N ATOM 362 CA GLU A 26 -2.761 -0.771 -8.518 1.00 0.00 C ATOM 363 C GLU A 26 -1.525 -1.353 -7.827 1.00 0.00 C ATOM 364 O GLU A 26 -0.404 -1.171 -8.298 1.00 0.00 O ATOM 365 CB GLU A 26 -3.072 0.632 -7.992 1.00 0.00 C ATOM 366 CG GLU A 26 -1.882 1.572 -8.198 1.00 0.00 C ATOM 367 CD GLU A 26 -2.120 2.918 -7.510 1.00 0.00 C ATOM 368 OE1 GLU A 26 -3.240 3.095 -6.984 1.00 0.00 O ATOM 369 OE2 GLU A 26 -1.177 3.738 -7.526 1.00 0.00 O ATOM 0 H GLU A 26 -4.676 -1.254 -7.817 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.552 -0.687 -9.584 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.948 1.030 -8.505 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.320 0.580 -6.932 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.977 1.112 -7.801 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.718 1.729 -9.264 1.00 0.00 H new ATOM 374 N VAL A 27 -1.773 -2.041 -6.723 1.00 0.00 N ATOM 375 CA VAL A 27 -0.695 -2.652 -5.964 1.00 0.00 C ATOM 376 C VAL A 27 -0.095 -3.803 -6.773 1.00 0.00 C ATOM 377 O VAL A 27 1.025 -3.701 -7.269 1.00 0.00 O ATOM 378 CB VAL A 27 -1.205 -3.089 -4.589 1.00 0.00 C ATOM 379 CG1 VAL A 27 -0.490 -4.356 -4.117 1.00 0.00 C ATOM 380 CG2 VAL A 27 -1.057 -1.961 -3.565 1.00 0.00 C ATOM 0 H VAL A 27 -2.705 -2.189 -6.335 1.00 0.00 H new ATOM 0 HA VAL A 27 0.102 -1.931 -5.786 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.266 -3.319 -4.683 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.871 -4.645 -3.138 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.670 -5.162 -4.829 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.581 -4.165 -4.048 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.427 -2.298 -2.597 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.006 -1.686 -3.476 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.633 -1.095 -3.892 1.00 0.00 H new ATOM 390 N THR A 28 -0.869 -4.873 -6.882 1.00 0.00 N ATOM 391 CA THR A 28 -0.428 -6.043 -7.622 1.00 0.00 C ATOM 392 C THR A 28 0.235 -5.624 -8.935 1.00 0.00 C ATOM 393 O THR A 28 1.195 -6.254 -9.379 1.00 0.00 O ATOM 394 CB THR A 28 -1.636 -6.962 -7.819 1.00 0.00 C ATOM 395 OG1 THR A 28 -1.870 -7.509 -6.523 1.00 0.00 O ATOM 396 CG2 THR A 28 -1.311 -8.179 -8.686 1.00 0.00 C ATOM 0 H THR A 28 -1.799 -4.954 -6.470 1.00 0.00 H new ATOM 0 HA THR A 28 0.333 -6.596 -7.071 1.00 0.00 H new ATOM 0 HB THR A 28 -2.450 -6.399 -8.276 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.638 -8.116 -6.558 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.202 -8.797 -8.794 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.979 -7.847 -9.669 1.00 0.00 H new ATOM 0 HG23 THR A 28 -0.520 -8.762 -8.213 1.00 0.00 H new ATOM 404 N SER A 29 -0.301 -4.563 -9.521 1.00 0.00 N ATOM 405 CA SER A 29 0.227 -4.052 -10.773 1.00 0.00 C ATOM 406 C SER A 29 1.676 -3.596 -10.584 1.00 0.00 C ATOM 407 O SER A 29 2.579 -4.093 -11.254 1.00 0.00 O ATOM 408 CB SER A 29 -0.627 -2.898 -11.303 1.00 0.00 C ATOM 409 OG SER A 29 0.029 -2.183 -12.346 1.00 0.00 O ATOM 0 H SER A 29 -1.097 -4.043 -9.150 1.00 0.00 H new ATOM 0 HA SER A 29 0.198 -4.856 -11.508 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.575 -3.289 -11.672 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.860 -2.215 -10.486 1.00 0.00 H new ATOM 0 HG SER A 29 -0.549 -1.456 -12.658 1.00 0.00 H new ATOM 414 N PHE A 30 1.851 -2.656 -9.667 1.00 0.00 N ATOM 415 CA PHE A 30 3.174 -2.128 -9.381 1.00 0.00 C ATOM 416 C PHE A 30 4.019 -3.149 -8.617 1.00 0.00 C ATOM 417 O PHE A 30 5.230 -3.231 -8.815 1.00 0.00 O ATOM 418 CB PHE A 30 2.981 -0.888 -8.506 1.00 0.00 C ATOM 419 CG PHE A 30 3.998 0.224 -8.768 1.00 0.00 C ATOM 420 CD1 PHE A 30 4.115 0.759 -10.013 1.00 0.00 C ATOM 421 CD2 PHE A 30 4.785 0.679 -7.757 1.00 0.00 C ATOM 422 CE1 PHE A 30 5.059 1.790 -10.257 1.00 0.00 C ATOM 423 CE2 PHE A 30 5.730 1.711 -8.000 1.00 0.00 C ATOM 424 CZ PHE A 30 5.846 2.245 -9.246 1.00 0.00 C ATOM 0 H PHE A 30 1.099 -2.247 -9.113 1.00 0.00 H new ATOM 0 HA PHE A 30 3.690 -1.893 -10.312 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.978 -0.494 -8.668 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.042 -1.182 -7.458 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.489 0.399 -10.816 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.691 0.255 -6.768 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.152 2.213 -11.246 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.356 2.071 -7.197 1.00 0.00 H new ATOM 0 HZ PHE A 30 6.563 3.031 -9.432 1.00 0.00 H new ATOM 433 N PHE A 31 3.347 -3.904 -7.761 1.00 0.00 N ATOM 434 CA PHE A 31 4.020 -4.917 -6.967 1.00 0.00 C ATOM 435 C PHE A 31 4.357 -6.145 -7.815 1.00 0.00 C ATOM 436 O PHE A 31 5.221 -6.940 -7.449 1.00 0.00 O ATOM 437 CB PHE A 31 3.055 -5.330 -5.854 1.00 0.00 C ATOM 438 CG PHE A 31 3.094 -4.418 -4.626 1.00 0.00 C ATOM 439 CD1 PHE A 31 2.594 -3.156 -4.701 1.00 0.00 C ATOM 440 CD2 PHE A 31 3.628 -4.870 -3.460 1.00 0.00 C ATOM 441 CE1 PHE A 31 2.630 -2.309 -3.561 1.00 0.00 C ATOM 442 CE2 PHE A 31 3.665 -4.024 -2.321 1.00 0.00 C ATOM 443 CZ PHE A 31 3.165 -2.761 -2.395 1.00 0.00 C ATOM 0 H PHE A 31 2.342 -3.834 -7.600 1.00 0.00 H new ATOM 0 HA PHE A 31 4.952 -4.517 -6.569 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.041 -5.342 -6.253 1.00 0.00 H new ATOM 0 HB3 PHE A 31 3.288 -6.349 -5.545 1.00 0.00 H new ATOM 0 HD1 PHE A 31 2.169 -2.797 -5.627 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.024 -5.873 -3.401 1.00 0.00 H new ATOM 0 HE1 PHE A 31 2.233 -1.306 -3.620 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.090 -4.383 -1.395 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.193 -2.117 -1.528 1.00 0.00 H new ATOM 452 N LYS A 32 3.656 -6.262 -8.934 1.00 0.00 N ATOM 453 CA LYS A 32 3.870 -7.379 -9.838 1.00 0.00 C ATOM 454 C LYS A 32 5.346 -7.433 -10.235 1.00 0.00 C ATOM 455 O LYS A 32 5.838 -8.474 -10.669 1.00 0.00 O ATOM 456 CB LYS A 32 2.915 -7.294 -11.030 1.00 0.00 C ATOM 457 CG LYS A 32 1.760 -8.286 -10.880 1.00 0.00 C ATOM 458 CD LYS A 32 2.057 -9.590 -11.622 1.00 0.00 C ATOM 459 CE LYS A 32 0.904 -10.584 -11.468 1.00 0.00 C ATOM 460 NZ LYS A 32 1.304 -11.921 -11.960 1.00 0.00 N ATOM 0 H LYS A 32 2.939 -5.601 -9.235 1.00 0.00 H new ATOM 0 HA LYS A 32 3.639 -8.321 -9.341 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.521 -6.281 -11.113 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.459 -7.501 -11.952 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.590 -8.495 -9.824 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.843 -7.843 -11.269 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.223 -9.381 -12.679 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.976 -10.031 -11.236 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.609 -10.649 -10.421 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.035 -10.231 -12.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.510 -12.584 -11.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.563 -11.858 -12.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.120 -12.263 -11.413 1.00 0.00 H new ATOM 470 N LYS A 33 6.012 -6.299 -10.073 1.00 0.00 N ATOM 471 CA LYS A 33 7.422 -6.205 -10.409 1.00 0.00 C ATOM 472 C LYS A 33 8.259 -6.672 -9.216 1.00 0.00 C ATOM 473 O LYS A 33 9.430 -7.015 -9.371 1.00 0.00 O ATOM 474 CB LYS A 33 7.766 -4.793 -10.886 1.00 0.00 C ATOM 475 CG LYS A 33 8.911 -4.820 -11.900 1.00 0.00 C ATOM 476 CD LYS A 33 9.682 -3.498 -11.892 1.00 0.00 C ATOM 477 CE LYS A 33 10.746 -3.477 -12.991 1.00 0.00 C ATOM 478 NZ LYS A 33 12.103 -3.514 -12.400 1.00 0.00 N ATOM 0 H LYS A 33 5.601 -5.438 -9.713 1.00 0.00 H new ATOM 0 HA LYS A 33 7.659 -6.865 -11.243 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.887 -4.334 -11.337 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.046 -4.175 -10.033 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.588 -5.642 -11.667 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.514 -5.007 -12.898 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.990 -2.668 -12.035 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.155 -3.355 -10.920 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.609 -4.331 -13.655 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.632 -2.579 -13.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.813 -3.499 -13.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.237 -2.686 -11.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.214 -4.383 -11.839 1.00 0.00 H new ATOM 488 N HIS A 34 7.625 -6.670 -8.052 1.00 0.00 N ATOM 489 CA HIS A 34 8.297 -7.088 -6.834 1.00 0.00 C ATOM 490 C HIS A 34 7.787 -8.469 -6.416 1.00 0.00 C ATOM 491 O HIS A 34 7.701 -9.379 -7.240 1.00 0.00 O ATOM 492 CB HIS A 34 8.131 -6.038 -5.734 1.00 0.00 C ATOM 493 CG HIS A 34 8.537 -4.644 -6.150 1.00 0.00 C ATOM 494 ND1 HIS A 34 7.990 -4.001 -7.247 1.00 0.00 N ATOM 495 CD2 HIS A 34 9.439 -3.778 -5.605 1.00 0.00 C ATOM 496 CE1 HIS A 34 8.546 -2.802 -7.349 1.00 0.00 C ATOM 497 NE2 HIS A 34 9.444 -2.666 -6.331 1.00 0.00 N ATOM 0 H HIS A 34 6.653 -6.386 -7.927 1.00 0.00 H new ATOM 0 HA HIS A 34 9.368 -7.173 -7.016 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.089 -6.022 -5.415 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.724 -6.335 -4.869 1.00 0.00 H new ATOM 0 HD2 HIS A 34 10.046 -3.965 -4.731 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.327 -2.063 -8.105 1.00 0.00 H new ATOM 0 HE2 HIS A 34 10.024 -1.845 -6.156 1.00 0.00 H new ATOM 504 N GLY A 35 7.463 -8.582 -5.136 1.00 0.00 N ATOM 505 CA GLY A 35 6.965 -9.837 -4.599 1.00 0.00 C ATOM 506 C GLY A 35 5.458 -9.763 -4.341 1.00 0.00 C ATOM 507 O GLY A 35 4.980 -10.217 -3.302 1.00 0.00 O ATOM 0 H GLY A 35 7.536 -7.826 -4.456 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.179 -10.646 -5.297 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.486 -10.072 -3.671 1.00 0.00 H new ATOM 511 N ILE A 36 4.753 -9.187 -5.303 1.00 0.00 N ATOM 512 CA ILE A 36 3.311 -9.048 -5.192 1.00 0.00 C ATOM 513 C ILE A 36 2.753 -10.199 -4.354 1.00 0.00 C ATOM 514 O ILE A 36 1.917 -9.987 -3.479 1.00 0.00 O ATOM 515 CB ILE A 36 2.676 -8.934 -6.580 1.00 0.00 C ATOM 516 CG1 ILE A 36 1.154 -9.073 -6.500 1.00 0.00 C ATOM 517 CG2 ILE A 36 3.293 -9.944 -7.550 1.00 0.00 C ATOM 518 CD1 ILE A 36 0.730 -10.538 -6.607 1.00 0.00 C ATOM 0 H ILE A 36 5.153 -8.811 -6.163 1.00 0.00 H new ATOM 0 HA ILE A 36 3.057 -8.124 -4.672 1.00 0.00 H new ATOM 0 HB ILE A 36 2.889 -7.939 -6.972 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.796 -8.655 -5.559 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.690 -8.497 -7.301 1.00 0.00 H new ATOM 0 HG21 ILE A 36 2.824 -9.842 -8.529 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.363 -9.756 -7.639 1.00 0.00 H new ATOM 0 HG23 ILE A 36 3.132 -10.954 -7.174 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.356 -10.608 -6.547 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.068 -10.946 -7.560 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.176 -11.106 -5.791 1.00 0.00 H new ATOM 529 N GLU A 37 3.241 -11.395 -4.652 1.00 0.00 N ATOM 530 CA GLU A 37 2.802 -12.582 -3.937 1.00 0.00 C ATOM 531 C GLU A 37 2.663 -12.280 -2.443 1.00 0.00 C ATOM 532 O GLU A 37 1.577 -12.406 -1.880 1.00 0.00 O ATOM 533 CB GLU A 37 3.761 -13.750 -4.172 1.00 0.00 C ATOM 534 CG GLU A 37 3.035 -14.935 -4.810 1.00 0.00 C ATOM 535 CD GLU A 37 2.673 -15.988 -3.760 1.00 0.00 C ATOM 536 OE1 GLU A 37 2.378 -15.572 -2.619 1.00 0.00 O ATOM 537 OE2 GLU A 37 2.699 -17.184 -4.122 1.00 0.00 O ATOM 0 H GLU A 37 3.936 -11.567 -5.379 1.00 0.00 H new ATOM 0 HA GLU A 37 1.825 -12.874 -4.322 1.00 0.00 H new ATOM 0 HB2 GLU A 37 4.579 -13.430 -4.818 1.00 0.00 H new ATOM 0 HB3 GLU A 37 4.204 -14.058 -3.225 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.130 -14.586 -5.307 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.667 -15.383 -5.576 1.00 0.00 H new ATOM 542 N LYS A 38 3.778 -11.886 -1.845 1.00 0.00 N ATOM 543 CA LYS A 38 3.794 -11.565 -0.428 1.00 0.00 C ATOM 544 C LYS A 38 2.678 -10.563 -0.124 1.00 0.00 C ATOM 545 O LYS A 38 1.753 -10.867 0.628 1.00 0.00 O ATOM 546 CB LYS A 38 5.183 -11.086 -0.003 1.00 0.00 C ATOM 547 CG LYS A 38 6.272 -12.021 -0.535 1.00 0.00 C ATOM 548 CD LYS A 38 7.146 -12.550 0.604 1.00 0.00 C ATOM 549 CE LYS A 38 7.638 -13.967 0.304 1.00 0.00 C ATOM 550 NZ LYS A 38 6.658 -14.968 0.780 1.00 0.00 N ATOM 0 H LYS A 38 4.677 -11.782 -2.316 1.00 0.00 H new ATOM 0 HA LYS A 38 3.594 -12.456 0.167 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.353 -10.076 -0.375 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.238 -11.039 1.085 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.813 -12.856 -1.064 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.892 -11.489 -1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.000 -11.888 0.750 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.578 -12.548 1.534 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.795 -14.084 -0.768 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.601 -14.134 0.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.008 -15.924 0.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.529 -14.866 1.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.748 -14.818 0.300 1.00 0.00 H new ATOM 560 N VAL A 39 2.802 -9.388 -0.724 1.00 0.00 N ATOM 561 CA VAL A 39 1.816 -8.339 -0.527 1.00 0.00 C ATOM 562 C VAL A 39 0.418 -8.906 -0.779 1.00 0.00 C ATOM 563 O VAL A 39 -0.562 -8.428 -0.210 1.00 0.00 O ATOM 564 CB VAL A 39 2.144 -7.139 -1.417 1.00 0.00 C ATOM 565 CG1 VAL A 39 1.215 -7.086 -2.632 1.00 0.00 C ATOM 566 CG2 VAL A 39 2.082 -5.833 -0.622 1.00 0.00 C ATOM 0 H VAL A 39 3.571 -9.139 -1.347 1.00 0.00 H new ATOM 0 HA VAL A 39 1.841 -7.980 0.502 1.00 0.00 H new ATOM 0 HB VAL A 39 3.164 -7.262 -1.781 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.470 -6.223 -3.248 1.00 0.00 H new ATOM 0 HG12 VAL A 39 1.331 -7.997 -3.219 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.182 -6.999 -2.296 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.319 -4.996 -1.278 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.079 -5.702 -0.215 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.803 -5.870 0.195 1.00 0.00 H new ATOM 576 N ALA A 40 0.370 -9.919 -1.633 1.00 0.00 N ATOM 577 CA ALA A 40 -0.893 -10.556 -1.967 1.00 0.00 C ATOM 578 C ALA A 40 -1.520 -11.133 -0.697 1.00 0.00 C ATOM 579 O ALA A 40 -2.673 -10.841 -0.383 1.00 0.00 O ATOM 580 CB ALA A 40 -0.658 -11.624 -3.038 1.00 0.00 C ATOM 0 H ALA A 40 1.185 -10.314 -2.103 1.00 0.00 H new ATOM 0 HA ALA A 40 -1.593 -9.829 -2.379 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.605 -12.102 -3.289 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -0.239 -11.159 -3.930 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.037 -12.373 -2.659 1.00 0.00 H new ATOM 586 N GLU A 41 -0.734 -11.941 -0.001 1.00 0.00 N ATOM 587 CA GLU A 41 -1.198 -12.561 1.228 1.00 0.00 C ATOM 588 C GLU A 41 -1.347 -11.510 2.330 1.00 0.00 C ATOM 589 O GLU A 41 -2.343 -11.496 3.051 1.00 0.00 O ATOM 590 CB GLU A 41 -0.256 -13.684 1.665 1.00 0.00 C ATOM 591 CG GLU A 41 -0.991 -14.711 2.530 1.00 0.00 C ATOM 592 CD GLU A 41 -0.139 -15.965 2.736 1.00 0.00 C ATOM 593 OE1 GLU A 41 0.572 -16.332 1.775 1.00 0.00 O ATOM 594 OE2 GLU A 41 -0.217 -16.528 3.848 1.00 0.00 O ATOM 0 H GLU A 41 0.222 -12.181 -0.265 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.176 -13.004 1.041 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.162 -14.176 0.786 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.581 -13.265 2.224 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.235 -14.270 3.496 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.935 -14.982 2.056 1.00 0.00 H new ATOM 599 N GLN A 42 -0.339 -10.654 2.426 1.00 0.00 N ATOM 600 CA GLN A 42 -0.345 -9.601 3.429 1.00 0.00 C ATOM 601 C GLN A 42 -1.541 -8.671 3.214 1.00 0.00 C ATOM 602 O GLN A 42 -2.334 -8.453 4.128 1.00 0.00 O ATOM 603 CB GLN A 42 0.969 -8.819 3.409 1.00 0.00 C ATOM 604 CG GLN A 42 1.614 -8.797 4.796 1.00 0.00 C ATOM 605 CD GLN A 42 2.781 -7.808 4.842 1.00 0.00 C ATOM 606 OE1 GLN A 42 2.920 -6.933 4.003 1.00 0.00 O ATOM 607 NE2 GLN A 42 3.610 -7.996 5.865 1.00 0.00 N ATOM 0 H GLN A 42 0.486 -10.668 1.827 1.00 0.00 H new ATOM 0 HA GLN A 42 -0.440 -10.062 4.412 1.00 0.00 H new ATOM 0 HB2 GLN A 42 1.655 -9.271 2.692 1.00 0.00 H new ATOM 0 HB3 GLN A 42 0.784 -7.799 3.074 1.00 0.00 H new ATOM 0 HG2 GLN A 42 0.869 -8.522 5.543 1.00 0.00 H new ATOM 0 HG3 GLN A 42 1.968 -9.795 5.052 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.435 -8.748 6.532 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.421 -7.388 5.983 1.00 0.00 H new ATOM 614 N VAL A 43 -1.631 -8.146 2.001 1.00 0.00 N ATOM 615 CA VAL A 43 -2.717 -7.245 1.655 1.00 0.00 C ATOM 616 C VAL A 43 -4.044 -8.004 1.711 1.00 0.00 C ATOM 617 O VAL A 43 -5.091 -7.412 1.964 1.00 0.00 O ATOM 618 CB VAL A 43 -2.451 -6.606 0.290 1.00 0.00 C ATOM 619 CG1 VAL A 43 -2.902 -7.530 -0.844 1.00 0.00 C ATOM 620 CG2 VAL A 43 -3.128 -5.237 0.184 1.00 0.00 C ATOM 0 H VAL A 43 -0.970 -8.327 1.246 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.780 -6.429 2.375 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.376 -6.456 0.193 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -2.702 -7.053 -1.803 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.355 -8.471 -0.786 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.970 -7.725 -0.751 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.923 -4.805 -0.795 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.204 -5.352 0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.739 -4.578 0.960 1.00 0.00 H new ATOM 630 N MET A 44 -3.955 -9.304 1.472 1.00 0.00 N ATOM 631 CA MET A 44 -5.136 -10.151 1.494 1.00 0.00 C ATOM 632 C MET A 44 -5.799 -10.134 2.873 1.00 0.00 C ATOM 633 O MET A 44 -7.009 -9.948 2.982 1.00 0.00 O ATOM 634 CB MET A 44 -4.742 -11.585 1.134 1.00 0.00 C ATOM 635 CG MET A 44 -5.044 -11.884 -0.336 1.00 0.00 C ATOM 636 SD MET A 44 -6.586 -12.773 -0.475 1.00 0.00 S ATOM 637 CE MET A 44 -6.085 -14.094 -1.566 1.00 0.00 C ATOM 0 H MET A 44 -3.084 -9.792 1.262 1.00 0.00 H new ATOM 0 HA MET A 44 -5.849 -9.766 0.765 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.680 -11.734 1.328 1.00 0.00 H new ATOM 0 HB3 MET A 44 -5.284 -12.285 1.770 1.00 0.00 H new ATOM 0 HG2 MET A 44 -5.099 -10.953 -0.901 1.00 0.00 H new ATOM 0 HG3 MET A 44 -4.235 -12.472 -0.769 1.00 0.00 H new ATOM 0 HE1 MET A 44 -6.935 -14.749 -1.759 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.730 -13.674 -2.507 1.00 0.00 H new ATOM 0 HE3 MET A 44 -5.284 -14.667 -1.099 1.00 0.00 H new ATOM 645 N LYS A 45 -4.974 -10.330 3.893 1.00 0.00 N ATOM 646 CA LYS A 45 -5.466 -10.340 5.260 1.00 0.00 C ATOM 647 C LYS A 45 -5.636 -8.899 5.746 1.00 0.00 C ATOM 648 O LYS A 45 -6.393 -8.641 6.681 1.00 0.00 O ATOM 649 CB LYS A 45 -4.553 -11.185 6.150 1.00 0.00 C ATOM 650 CG LYS A 45 -4.620 -12.662 5.759 1.00 0.00 C ATOM 651 CD LYS A 45 -5.173 -13.510 6.906 1.00 0.00 C ATOM 652 CE LYS A 45 -6.654 -13.210 7.146 1.00 0.00 C ATOM 653 NZ LYS A 45 -7.096 -13.780 8.438 1.00 0.00 N ATOM 0 H LYS A 45 -3.970 -10.483 3.799 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.447 -10.812 5.309 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.526 -10.829 6.066 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.846 -11.068 7.193 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -5.251 -12.780 4.878 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.625 -13.015 5.488 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.045 -14.568 6.675 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.606 -13.312 7.816 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.818 -12.132 7.142 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.251 -13.626 6.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -8.103 -13.567 8.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.958 -14.811 8.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.538 -13.363 9.210 1.00 0.00 H new ATOM 663 N ALA A 46 -4.919 -7.998 5.090 1.00 0.00 N ATOM 664 CA ALA A 46 -4.982 -6.590 5.443 1.00 0.00 C ATOM 665 C ALA A 46 -6.277 -5.988 4.895 1.00 0.00 C ATOM 666 O ALA A 46 -7.032 -5.355 5.631 1.00 0.00 O ATOM 667 CB ALA A 46 -3.736 -5.875 4.914 1.00 0.00 C ATOM 0 H ALA A 46 -4.291 -8.216 4.316 1.00 0.00 H new ATOM 0 HA ALA A 46 -4.994 -6.466 6.526 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.783 -4.819 5.179 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.845 -6.321 5.357 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.692 -5.976 3.830 1.00 0.00 H new ATOM 673 N ASP A 47 -6.494 -6.206 3.606 1.00 0.00 N ATOM 674 CA ASP A 47 -7.685 -5.692 2.951 1.00 0.00 C ATOM 675 C ASP A 47 -8.848 -6.658 3.186 1.00 0.00 C ATOM 676 O ASP A 47 -9.514 -7.075 2.241 1.00 0.00 O ATOM 677 CB ASP A 47 -7.472 -5.569 1.441 1.00 0.00 C ATOM 678 CG ASP A 47 -8.283 -4.464 0.761 1.00 0.00 C ATOM 679 OD1 ASP A 47 -9.351 -4.123 1.314 1.00 0.00 O ATOM 680 OD2 ASP A 47 -7.817 -3.985 -0.295 1.00 0.00 O ATOM 0 H ASP A 47 -5.866 -6.731 2.998 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.901 -4.708 3.367 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.413 -5.391 1.252 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.723 -6.522 0.975 1.00 0.00 H new ATOM 684 N ALA A 48 -9.056 -6.984 4.453 1.00 0.00 N ATOM 685 CA ALA A 48 -10.128 -7.892 4.826 1.00 0.00 C ATOM 686 C ALA A 48 -11.450 -7.123 4.870 1.00 0.00 C ATOM 687 O ALA A 48 -12.522 -7.726 4.883 1.00 0.00 O ATOM 688 CB ALA A 48 -9.793 -8.554 6.164 1.00 0.00 C ATOM 0 H ALA A 48 -8.501 -6.636 5.234 1.00 0.00 H new ATOM 0 HA ALA A 48 -10.234 -8.686 4.087 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -10.597 -9.235 6.444 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.861 -9.111 6.071 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -9.683 -7.788 6.931 1.00 0.00 H new ATOM 694 N ASN A 49 -11.330 -5.804 4.892 1.00 0.00 N ATOM 695 CA ASN A 49 -12.502 -4.946 4.934 1.00 0.00 C ATOM 696 C ASN A 49 -13.402 -5.261 3.737 1.00 0.00 C ATOM 697 O ASN A 49 -14.616 -5.069 3.800 1.00 0.00 O ATOM 698 CB ASN A 49 -12.108 -3.470 4.853 1.00 0.00 C ATOM 699 CG ASN A 49 -13.025 -2.611 5.727 1.00 0.00 C ATOM 700 OD1 ASN A 49 -13.569 -3.053 6.726 1.00 0.00 O ATOM 701 ND2 ASN A 49 -13.164 -1.360 5.297 1.00 0.00 N ATOM 0 H ASN A 49 -10.439 -5.308 4.882 1.00 0.00 H new ATOM 0 HA ASN A 49 -13.020 -5.130 5.875 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -11.074 -3.347 5.174 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -12.163 -3.131 3.818 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -13.754 -0.706 5.812 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -12.680 -1.054 4.453 1.00 0.00 H new ATOM 707 N GLY A 50 -12.772 -5.739 2.673 1.00 0.00 N ATOM 708 CA GLY A 50 -13.501 -6.083 1.463 1.00 0.00 C ATOM 709 C GLY A 50 -12.598 -5.983 0.233 1.00 0.00 C ATOM 710 O GLY A 50 -12.459 -6.945 -0.519 1.00 0.00 O ATOM 0 H GLY A 50 -11.765 -5.896 2.624 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -13.896 -7.095 1.547 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -14.355 -5.416 1.347 1.00 0.00 H new ATOM 714 N ASP A 51 -12.007 -4.808 0.066 1.00 0.00 N ATOM 715 CA ASP A 51 -11.122 -4.569 -1.061 1.00 0.00 C ATOM 716 C ASP A 51 -11.007 -3.063 -1.304 1.00 0.00 C ATOM 717 O ASP A 51 -11.517 -2.550 -2.299 1.00 0.00 O ATOM 718 CB ASP A 51 -11.668 -5.213 -2.338 1.00 0.00 C ATOM 719 CG ASP A 51 -11.073 -6.581 -2.676 1.00 0.00 C ATOM 720 OD1 ASP A 51 -10.255 -7.062 -1.862 1.00 0.00 O ATOM 721 OD2 ASP A 51 -11.449 -7.116 -3.742 1.00 0.00 O ATOM 0 H ASP A 51 -12.124 -4.012 0.693 1.00 0.00 H new ATOM 0 HA ASP A 51 -10.151 -5.004 -0.824 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -12.749 -5.317 -2.241 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -11.486 -4.538 -3.174 1.00 0.00 H new ATOM 725 N GLY A 52 -10.332 -2.396 -0.378 1.00 0.00 N ATOM 726 CA GLY A 52 -10.144 -0.959 -0.480 1.00 0.00 C ATOM 727 C GLY A 52 -8.723 -0.623 -0.938 1.00 0.00 C ATOM 728 O GLY A 52 -8.196 -1.257 -1.851 1.00 0.00 O ATOM 0 H GLY A 52 -9.909 -2.824 0.445 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -10.865 -0.543 -1.184 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.338 -0.494 0.486 1.00 0.00 H new ATOM 732 N TYR A 53 -8.145 0.372 -0.284 1.00 0.00 N ATOM 733 CA TYR A 53 -6.796 0.800 -0.613 1.00 0.00 C ATOM 734 C TYR A 53 -6.139 1.507 0.576 1.00 0.00 C ATOM 735 O TYR A 53 -6.806 1.823 1.559 1.00 0.00 O ATOM 736 CB TYR A 53 -6.938 1.794 -1.767 1.00 0.00 C ATOM 737 CG TYR A 53 -8.150 2.720 -1.644 1.00 0.00 C ATOM 738 CD1 TYR A 53 -8.326 3.480 -0.506 1.00 0.00 C ATOM 739 CD2 TYR A 53 -9.067 2.796 -2.672 1.00 0.00 C ATOM 740 CE1 TYR A 53 -9.466 4.352 -0.391 1.00 0.00 C ATOM 741 CE2 TYR A 53 -10.207 3.667 -2.558 1.00 0.00 C ATOM 742 CZ TYR A 53 -10.351 4.402 -1.422 1.00 0.00 C ATOM 743 OH TYR A 53 -11.429 5.225 -1.314 1.00 0.00 O ATOM 0 H TYR A 53 -8.586 0.895 0.473 1.00 0.00 H new ATOM 0 HA TYR A 53 -6.175 -0.057 -0.874 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -6.034 2.401 -1.824 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -7.010 1.240 -2.703 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -7.608 3.421 0.299 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -8.929 2.201 -3.563 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -9.615 4.953 0.494 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -10.932 3.736 -3.356 1.00 0.00 H new ATOM 0 HH TYR A 53 -11.974 5.159 -2.126 1.00 0.00 H new ATOM 752 N ILE A 54 -4.840 1.732 0.446 1.00 0.00 N ATOM 753 CA ILE A 54 -4.086 2.394 1.495 1.00 0.00 C ATOM 754 C ILE A 54 -3.948 3.880 1.158 1.00 0.00 C ATOM 755 O ILE A 54 -3.134 4.256 0.315 1.00 0.00 O ATOM 756 CB ILE A 54 -2.748 1.688 1.722 1.00 0.00 C ATOM 757 CG1 ILE A 54 -2.758 0.903 3.036 1.00 0.00 C ATOM 758 CG2 ILE A 54 -1.586 2.681 1.657 1.00 0.00 C ATOM 759 CD1 ILE A 54 -3.351 -0.493 2.835 1.00 0.00 C ATOM 0 H ILE A 54 -4.290 1.467 -0.371 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.618 2.330 2.444 1.00 0.00 H new ATOM 0 HB ILE A 54 -2.601 0.968 0.917 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.742 0.819 3.421 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.338 1.445 3.783 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.647 2.153 1.822 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.568 3.156 0.676 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -1.714 3.442 2.427 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.347 -1.030 3.783 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -4.375 -0.405 2.473 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.754 -1.040 2.105 1.00 0.00 H new ATOM 770 N THR A 55 -4.754 4.686 1.834 1.00 0.00 N ATOM 771 CA THR A 55 -4.732 6.122 1.616 1.00 0.00 C ATOM 772 C THR A 55 -3.870 6.809 2.676 1.00 0.00 C ATOM 773 O THR A 55 -3.878 6.411 3.841 1.00 0.00 O ATOM 774 CB THR A 55 -6.179 6.619 1.593 1.00 0.00 C ATOM 775 OG1 THR A 55 -6.659 6.351 2.906 1.00 0.00 O ATOM 776 CG2 THR A 55 -7.075 5.772 0.688 1.00 0.00 C ATOM 0 H THR A 55 -5.427 4.371 2.533 1.00 0.00 H new ATOM 0 HA THR A 55 -4.273 6.370 0.659 1.00 0.00 H new ATOM 0 HB THR A 55 -6.201 7.656 1.257 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.628 6.494 2.935 1.00 0.00 H new ATOM 0 HG21 THR A 55 -8.090 6.168 0.708 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.694 5.802 -0.333 1.00 0.00 H new ATOM 0 HG23 THR A 55 -7.080 4.741 1.043 1.00 0.00 H new ATOM 784 N LEU A 56 -3.147 7.828 2.237 1.00 0.00 N ATOM 785 CA LEU A 56 -2.281 8.575 3.134 1.00 0.00 C ATOM 786 C LEU A 56 -2.961 8.705 4.500 1.00 0.00 C ATOM 787 O LEU A 56 -2.308 8.587 5.535 1.00 0.00 O ATOM 788 CB LEU A 56 -1.892 9.917 2.511 1.00 0.00 C ATOM 789 CG LEU A 56 -0.420 10.314 2.639 1.00 0.00 C ATOM 790 CD1 LEU A 56 -0.138 11.620 1.894 1.00 0.00 C ATOM 791 CD2 LEU A 56 0.001 10.389 4.107 1.00 0.00 C ATOM 0 H LEU A 56 -3.143 8.155 1.271 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.344 8.041 3.292 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.150 9.892 1.452 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.499 10.697 2.969 1.00 0.00 H new ATOM 0 HG LEU A 56 0.186 9.539 2.170 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.915 11.880 2.001 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.376 11.495 0.838 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -0.752 12.417 2.312 1.00 0.00 H new ATOM 0 HD21 LEU A 56 1.051 10.673 4.170 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -0.607 11.132 4.623 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -0.140 9.415 4.576 1.00 0.00 H new ATOM 802 N GLU A 57 -4.262 8.947 4.457 1.00 0.00 N ATOM 803 CA GLU A 57 -5.037 9.095 5.677 1.00 0.00 C ATOM 804 C GLU A 57 -5.120 7.759 6.418 1.00 0.00 C ATOM 805 O GLU A 57 -4.815 7.684 7.607 1.00 0.00 O ATOM 806 CB GLU A 57 -6.433 9.643 5.378 1.00 0.00 C ATOM 807 CG GLU A 57 -7.214 8.689 4.471 1.00 0.00 C ATOM 808 CD GLU A 57 -8.503 9.343 3.968 1.00 0.00 C ATOM 809 OE1 GLU A 57 -9.420 9.506 4.802 1.00 0.00 O ATOM 810 OE2 GLU A 57 -8.543 9.664 2.762 1.00 0.00 O ATOM 0 H GLU A 57 -4.800 9.044 3.596 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.531 9.815 6.320 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -6.977 9.791 6.311 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -6.350 10.619 4.900 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -6.594 8.399 3.623 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -7.454 7.777 5.017 1.00 0.00 H new ATOM 815 N GLU A 58 -5.534 6.736 5.684 1.00 0.00 N ATOM 816 CA GLU A 58 -5.661 5.407 6.257 1.00 0.00 C ATOM 817 C GLU A 58 -4.288 4.878 6.680 1.00 0.00 C ATOM 818 O GLU A 58 -4.157 4.255 7.732 1.00 0.00 O ATOM 819 CB GLU A 58 -6.339 4.450 5.275 1.00 0.00 C ATOM 820 CG GLU A 58 -6.738 3.145 5.969 1.00 0.00 C ATOM 821 CD GLU A 58 -8.234 2.871 5.801 1.00 0.00 C ATOM 822 OE1 GLU A 58 -9.012 3.465 6.578 1.00 0.00 O ATOM 823 OE2 GLU A 58 -8.566 2.073 4.898 1.00 0.00 O ATOM 0 H GLU A 58 -5.786 6.801 4.698 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.292 5.473 7.143 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -7.223 4.925 4.850 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.664 4.234 4.447 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -6.164 2.317 5.553 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -6.492 3.203 7.029 1.00 0.00 H new ATOM 828 N PHE A 59 -3.302 5.146 5.838 1.00 0.00 N ATOM 829 CA PHE A 59 -1.944 4.705 6.111 1.00 0.00 C ATOM 830 C PHE A 59 -1.395 5.370 7.375 1.00 0.00 C ATOM 831 O PHE A 59 -0.653 4.749 8.134 1.00 0.00 O ATOM 832 CB PHE A 59 -1.088 5.126 4.915 1.00 0.00 C ATOM 833 CG PHE A 59 -0.076 4.068 4.470 1.00 0.00 C ATOM 834 CD1 PHE A 59 -0.445 2.760 4.406 1.00 0.00 C ATOM 835 CD2 PHE A 59 1.190 4.434 4.139 1.00 0.00 C ATOM 836 CE1 PHE A 59 0.495 1.778 3.994 1.00 0.00 C ATOM 837 CE2 PHE A 59 2.130 3.452 3.726 1.00 0.00 C ATOM 838 CZ PHE A 59 1.761 2.144 3.662 1.00 0.00 C ATOM 0 H PHE A 59 -3.415 5.663 4.966 1.00 0.00 H new ATOM 0 HA PHE A 59 -1.927 3.626 6.264 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.744 5.362 4.077 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.553 6.041 5.168 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.451 2.469 4.668 1.00 0.00 H new ATOM 0 HD2 PHE A 59 1.482 5.473 4.190 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.203 0.739 3.945 1.00 0.00 H new ATOM 0 HE2 PHE A 59 3.136 3.743 3.463 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.474 1.397 3.347 1.00 0.00 H new ATOM 847 N LEU A 60 -1.782 6.623 7.561 1.00 0.00 N ATOM 848 CA LEU A 60 -1.338 7.379 8.720 1.00 0.00 C ATOM 849 C LEU A 60 -2.165 6.967 9.940 1.00 0.00 C ATOM 850 O LEU A 60 -1.640 6.373 10.879 1.00 0.00 O ATOM 851 CB LEU A 60 -1.377 8.880 8.428 1.00 0.00 C ATOM 852 CG LEU A 60 -0.401 9.745 9.229 1.00 0.00 C ATOM 853 CD1 LEU A 60 0.540 10.514 8.301 1.00 0.00 C ATOM 854 CD2 LEU A 60 -1.152 10.677 10.184 1.00 0.00 C ATOM 0 H LEU A 60 -2.398 7.134 6.929 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.297 7.150 8.948 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -1.177 9.029 7.367 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -2.389 9.240 8.615 1.00 0.00 H new ATOM 0 HG LEU A 60 0.217 9.087 9.839 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.223 11.120 8.896 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.112 9.809 7.698 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -0.043 11.161 7.646 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -0.436 11.281 10.741 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.810 11.331 9.612 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -1.745 10.084 10.880 1.00 0.00 H new ATOM 865 N GLU A 61 -3.447 7.300 9.884 1.00 0.00 N ATOM 866 CA GLU A 61 -4.353 6.972 10.972 1.00 0.00 C ATOM 867 C GLU A 61 -4.061 5.567 11.501 1.00 0.00 C ATOM 868 O GLU A 61 -4.117 5.329 12.706 1.00 0.00 O ATOM 869 CB GLU A 61 -5.811 7.099 10.528 1.00 0.00 C ATOM 870 CG GLU A 61 -6.353 8.501 10.819 1.00 0.00 C ATOM 871 CD GLU A 61 -7.543 8.827 9.913 1.00 0.00 C ATOM 872 OE1 GLU A 61 -7.406 8.596 8.692 1.00 0.00 O ATOM 873 OE2 GLU A 61 -8.561 9.299 10.462 1.00 0.00 O ATOM 0 H GLU A 61 -3.879 7.793 9.103 1.00 0.00 H new ATOM 0 HA GLU A 61 -4.191 7.684 11.781 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -5.890 6.889 9.461 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.418 6.356 11.045 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.657 8.568 11.864 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -5.564 9.238 10.669 1.00 0.00 H new ATOM 878 N PHE A 62 -3.756 4.672 10.574 1.00 0.00 N ATOM 879 CA PHE A 62 -3.454 3.296 10.932 1.00 0.00 C ATOM 880 C PHE A 62 -2.471 3.237 12.101 1.00 0.00 C ATOM 881 O PHE A 62 -2.644 2.440 13.023 1.00 0.00 O ATOM 882 CB PHE A 62 -2.810 2.646 9.706 1.00 0.00 C ATOM 883 CG PHE A 62 -3.681 1.582 9.035 1.00 0.00 C ATOM 884 CD1 PHE A 62 -4.968 1.869 8.701 1.00 0.00 C ATOM 885 CD2 PHE A 62 -3.169 0.349 8.773 1.00 0.00 C ATOM 886 CE1 PHE A 62 -5.777 0.882 8.078 1.00 0.00 C ATOM 887 CE2 PHE A 62 -3.979 -0.638 8.150 1.00 0.00 C ATOM 888 CZ PHE A 62 -5.265 -0.350 7.816 1.00 0.00 C ATOM 0 H PHE A 62 -3.711 4.872 9.575 1.00 0.00 H new ATOM 0 HA PHE A 62 -4.366 2.781 11.233 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -2.576 3.422 8.977 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -1.864 2.192 10.003 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -5.375 2.848 8.910 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -2.147 0.121 9.038 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -6.799 1.110 7.812 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -3.573 -1.617 7.942 1.00 0.00 H new ATOM 0 HZ PHE A 62 -5.880 -1.100 7.342 1.00 0.00 H new ATOM 897 N SER A 63 -1.460 4.090 12.028 1.00 0.00 N ATOM 898 CA SER A 63 -0.449 4.145 13.069 1.00 0.00 C ATOM 899 C SER A 63 -0.973 4.939 14.267 1.00 0.00 C ATOM 900 O SER A 63 -0.829 4.512 15.412 1.00 0.00 O ATOM 901 CB SER A 63 0.848 4.767 12.546 1.00 0.00 C ATOM 902 OG SER A 63 1.969 4.425 13.357 1.00 0.00 O ATOM 0 H SER A 63 -1.320 4.749 11.263 1.00 0.00 H new ATOM 0 HA SER A 63 -0.229 3.125 13.385 1.00 0.00 H new ATOM 0 HB2 SER A 63 1.024 4.432 11.524 1.00 0.00 H new ATOM 0 HB3 SER A 63 0.742 5.851 12.512 1.00 0.00 H new ATOM 0 HG SER A 63 2.281 3.526 13.121 1.00 0.00 H new ATOM 907 N LEU A 64 -1.572 6.082 13.963 1.00 0.00 N ATOM 908 CA LEU A 64 -2.119 6.940 14.999 1.00 0.00 C ATOM 909 C LEU A 64 -3.483 6.400 15.435 1.00 0.00 C ATOM 910 O LEU A 64 -3.692 6.105 16.611 1.00 0.00 O ATOM 911 CB LEU A 64 -2.155 8.394 14.527 1.00 0.00 C ATOM 912 CG LEU A 64 -1.726 9.444 15.554 1.00 0.00 C ATOM 913 CD1 LEU A 64 -0.215 9.679 15.498 1.00 0.00 C ATOM 914 CD2 LEU A 64 -2.514 10.742 15.374 1.00 0.00 C ATOM 0 H LEU A 64 -1.690 6.433 13.013 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.476 6.931 15.879 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.512 8.487 13.652 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -3.170 8.625 14.203 1.00 0.00 H new ATOM 0 HG LEU A 64 -1.957 9.063 16.549 1.00 0.00 H new ATOM 0 HD11 LEU A 64 0.064 10.429 16.238 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.306 8.746 15.713 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.062 10.029 14.504 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.189 11.471 16.117 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -2.337 11.139 14.374 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -3.578 10.543 15.503 1.00 0.00 H new TER 925 LEU A 64 HETATM 926 LA LA A 226 -3.333 4.970 -6.981 1.00 0.00 LA