USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 574 hydrogens (19 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 NoAdj-H: B 4 M3L H2 : B 4 M3L N : B 3 THR C :(H bumps) USER MOD NoAdj-H: B 4 M3L H : B 4 M3L N : B 3 THR C :(H bumps) USER MOD Set 1.1: A 29 CYS SG : rot 39:sc= -61.1! USER MOD Set 1.2: A 31 ASN : amide:sc= -5.17! K(o=-1.6e+02!,f=-1.5e+02) USER MOD Set 1.3: A 33 TYR OH : rot -70:sc= -4.96! USER MOD Set 1.4: A 53 CYS SG : rot -152:sc= -39.6! USER MOD Set 1.5: A 56 CYS SG : rot -22:sc= -44.3! USER MOD Set 2.1: A 11 CYS SG : rot -170:sc= -41.5! USER MOD Set 2.2: A 13 CYS SG : rot 33:sc= -39.4! USER MOD Set 2.3: A 15 THR OG1 : rot 140:sc= -4.64! USER MOD Set 2.4: A 21 LYS NZ :NH3+ -146:sc= -0.278 (180deg=-1.2!) USER MOD Set 2.5: A 23 TYR OH : rot 165:sc= -0.354 USER MOD Set 2.6: A 34 HIS : no HD1:sc= -36.4! C(o=-1.7e+02!,f=-2.2e+02!) USER MOD Set 2.7: A 37 CYS SG : rot -94:sc= -47.5! USER MOD Single : A 1 GLY N :NH3+ -138:sc= -0.233 (180deg=-1.21) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0.0155 X(o=0.016,f=0) USER MOD Single : A 42 GLN : amide:sc= -1.25! K(o=-1.3!,f=-0.23) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -2.12! USER MOD Single : A 55 GLN : amide:sc= -0.122 K(o=-0.12,f=-0.76) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 SER OG : rot -57:sc= 0.702 USER MOD Single : A 59 THR OG1 : rot -2:sc= -0.858! USER MOD Single : B 1 ALA N :NH3+ -176:sc= 0 (180deg=-0.0169) USER MOD Single : B 3 THR OG1 : rot 162:sc= -2.47 USER MOD Single : B 5 GLN : amide:sc= -1.16 K(o=-1.2,f=-6.4!) USER MOD Single : B 6 THR OG1 : rot -69:sc= 0.603 USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 SER OG : rot 180:sc= 0 USER MOD Single : B 11 THR OG1 : rot 180:sc= 0 USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.719 26.718 -23.655 1.00 0.00 N ATOM 2 CA GLY A 1 -0.775 25.659 -24.112 1.00 0.00 C ATOM 3 C GLY A 1 -1.379 24.284 -23.843 1.00 0.00 C ATOM 4 O GLY A 1 -1.005 23.608 -22.885 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.748 27.484 -24.358 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.670 26.312 -23.546 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.398 27.098 -22.742 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.570 25.775 -25.176 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.177 25.757 -23.591 1.00 0.00 H new ATOM 9 N PRO A 2 -2.304 23.867 -24.667 1.00 0.00 N ATOM 10 CA PRO A 2 -2.979 22.543 -24.519 1.00 0.00 C ATOM 11 C PRO A 2 -1.981 21.387 -24.472 1.00 0.00 C ATOM 12 O PRO A 2 -2.292 20.306 -23.972 1.00 0.00 O ATOM 13 CB PRO A 2 -3.877 22.444 -25.760 1.00 0.00 C ATOM 14 CG PRO A 2 -4.069 23.850 -26.227 1.00 0.00 C ATOM 15 CD PRO A 2 -2.807 24.613 -25.829 1.00 0.00 C ATOM 0 HA PRO A 2 -3.534 22.473 -23.583 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.411 21.834 -26.534 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.832 21.977 -25.517 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -4.219 23.884 -27.306 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.952 24.294 -25.768 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.078 24.632 -26.639 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.029 25.649 -25.575 1.00 0.00 H new ATOM 23 N LEU A 3 -0.782 21.622 -24.998 1.00 0.00 N ATOM 24 CA LEU A 3 0.253 20.591 -25.012 1.00 0.00 C ATOM 25 C LEU A 3 1.110 20.675 -23.754 1.00 0.00 C ATOM 26 O LEU A 3 1.537 21.758 -23.351 1.00 0.00 O ATOM 27 CB LEU A 3 1.142 20.767 -26.246 1.00 0.00 C ATOM 28 CG LEU A 3 0.276 20.801 -27.509 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.174 20.985 -28.736 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.498 19.483 -27.640 1.00 0.00 C ATOM 0 H LEU A 3 -0.504 22.509 -25.417 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.231 19.615 -25.044 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.716 21.690 -26.163 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.860 19.949 -26.308 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.429 21.630 -27.442 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.560 21.009 -29.636 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.725 21.922 -28.647 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.878 20.155 -28.800 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.113 19.510 -28.539 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.205 18.653 -27.706 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.137 19.348 -26.767 1.00 0.00 H new ATOM 42 N GLY A 4 1.364 19.522 -23.137 1.00 50.00 N ATOM 43 CA GLY A 4 2.177 19.479 -21.926 1.00 50.00 C ATOM 44 C GLY A 4 1.445 20.123 -20.754 1.00 50.00 C ATOM 45 O GLY A 4 2.036 20.874 -19.980 1.00 50.00 O ATOM 0 H GLY A 4 1.022 18.614 -23.453 1.00 50.00 H new ATOM 0 HA2 GLY A 4 2.420 18.445 -21.683 1.00 50.00 H new ATOM 0 HA3 GLY A 4 3.121 19.996 -22.099 1.00 50.00 H new ATOM 49 N SER A 5 0.153 19.834 -20.636 1.00 50.00 N ATOM 50 CA SER A 5 -0.646 20.404 -19.558 1.00 50.00 C ATOM 51 C SER A 5 -0.050 20.064 -18.196 1.00 50.00 C ATOM 52 O SER A 5 0.145 20.947 -17.363 1.00 50.00 O ATOM 53 CB SER A 5 -2.078 19.875 -19.636 1.00 50.00 C ATOM 54 OG SER A 5 -2.901 20.613 -18.741 1.00 50.00 O ATOM 0 H SER A 5 -0.358 19.216 -21.266 1.00 50.00 H new ATOM 0 HA SER A 5 -0.648 21.488 -19.674 1.00 50.00 H new ATOM 0 HB2 SER A 5 -2.456 19.965 -20.654 1.00 50.00 H new ATOM 0 HB3 SER A 5 -2.101 18.816 -19.380 1.00 50.00 H new ATOM 0 HG SER A 5 -3.820 20.277 -18.790 1.00 50.00 H new ATOM 60 N ASP A 6 0.243 18.781 -17.976 1.00 50.00 N ATOM 61 CA ASP A 6 0.820 18.347 -16.706 1.00 50.00 C ATOM 62 C ASP A 6 1.067 16.839 -16.698 1.00 50.00 C ATOM 63 O ASP A 6 2.193 16.383 -16.896 1.00 50.00 O ATOM 64 CB ASP A 6 -0.115 18.708 -15.548 1.00 50.00 C ATOM 65 CG ASP A 6 0.559 18.388 -14.218 1.00 50.00 C ATOM 66 OD1 ASP A 6 1.332 19.210 -13.755 1.00 50.00 O ATOM 67 OD2 ASP A 6 0.290 17.325 -13.680 1.00 50.00 O ATOM 0 H ASP A 6 0.092 18.033 -18.653 1.00 50.00 H new ATOM 0 HA ASP A 6 1.774 18.860 -16.584 1.00 50.00 H new ATOM 0 HB2 ASP A 6 -0.370 19.767 -15.591 1.00 50.00 H new ATOM 0 HB3 ASP A 6 -1.048 18.152 -15.636 1.00 50.00 H new ATOM 73 N THR A 7 0.008 16.073 -16.450 1.00 50.00 N ATOM 74 CA THR A 7 0.115 14.617 -16.395 1.00 50.00 C ATOM 75 C THR A 7 0.092 14.007 -17.792 1.00 50.00 C ATOM 76 O THR A 7 -0.610 14.488 -18.682 1.00 50.00 O ATOM 77 CB THR A 7 -1.038 14.042 -15.572 1.00 50.00 C ATOM 78 OG1 THR A 7 -1.094 14.699 -14.312 1.00 50.00 O ATOM 79 CG2 THR A 7 -0.820 12.544 -15.358 1.00 50.00 C ATOM 0 H THR A 7 -0.931 16.434 -16.284 1.00 50.00 H new ATOM 0 HA THR A 7 1.067 14.368 -15.925 1.00 50.00 H new ATOM 0 HB THR A 7 -1.976 14.197 -16.105 1.00 50.00 H new ATOM 0 HG1 THR A 7 -1.834 14.332 -13.784 1.00 50.00 H new ATOM 0 HG21 THR A 7 -1.643 12.137 -14.771 1.00 50.00 H new ATOM 0 HG22 THR A 7 -0.779 12.041 -16.324 1.00 50.00 H new ATOM 0 HG23 THR A 7 0.118 12.385 -14.826 1.00 50.00 H new ATOM 87 N LYS A 8 0.868 12.939 -17.974 1.00 25.00 N ATOM 88 CA LYS A 8 0.944 12.255 -19.263 1.00 25.00 C ATOM 89 C LYS A 8 0.250 10.894 -19.201 1.00 25.00 C ATOM 90 O LYS A 8 -0.328 10.524 -18.179 1.00 25.00 O ATOM 91 CB LYS A 8 2.406 12.073 -19.674 1.00 50.00 C ATOM 92 CG LYS A 8 3.102 13.442 -19.751 1.00 50.00 C ATOM 93 CD LYS A 8 3.279 13.866 -21.215 1.00 50.00 C ATOM 94 CE LYS A 8 1.909 14.137 -21.844 1.00 50.00 C ATOM 95 NZ LYS A 8 2.087 14.936 -23.089 1.00 50.00 N ATOM 0 H LYS A 8 1.452 12.529 -17.245 1.00 25.00 H new ATOM 0 HA LYS A 8 0.433 12.869 -20.005 1.00 25.00 H new ATOM 0 HB2 LYS A 8 2.918 11.435 -18.954 1.00 50.00 H new ATOM 0 HB3 LYS A 8 2.462 11.572 -20.640 1.00 50.00 H new ATOM 0 HG2 LYS A 8 2.513 14.188 -19.218 1.00 50.00 H new ATOM 0 HG3 LYS A 8 4.074 13.392 -19.259 1.00 50.00 H new ATOM 0 HD2 LYS A 8 3.899 14.761 -21.272 1.00 50.00 H new ATOM 0 HD3 LYS A 8 3.796 13.084 -21.770 1.00 50.00 H new ATOM 0 HE2 LYS A 8 1.408 13.196 -22.071 1.00 50.00 H new ATOM 0 HE3 LYS A 8 1.273 14.675 -21.141 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 1.158 15.121 -23.518 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 2.549 15.839 -22.859 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 2.679 14.406 -23.760 1.00 50.00 H new ATOM 108 N LEU A 9 0.305 10.164 -20.311 1.00 16.66 N ATOM 109 CA LEU A 9 -0.327 8.849 -20.402 1.00 16.66 C ATOM 110 C LEU A 9 0.293 7.852 -19.428 1.00 16.66 C ATOM 111 O LEU A 9 1.274 8.149 -18.747 1.00 16.66 O ATOM 112 CB LEU A 9 -0.184 8.299 -21.816 1.00 25.00 C ATOM 113 CG LEU A 9 -0.716 9.316 -22.828 1.00 25.00 C ATOM 114 CD1 LEU A 9 -0.395 8.839 -24.246 1.00 50.00 C ATOM 115 CD2 LEU A 9 -2.233 9.446 -22.674 1.00 50.00 C ATOM 0 H LEU A 9 0.782 10.461 -21.163 1.00 16.66 H new ATOM 0 HA LEU A 9 -1.379 8.979 -20.146 1.00 16.66 H new ATOM 0 HB2 LEU A 9 0.863 8.078 -22.025 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -0.732 7.361 -21.908 1.00 25.00 H new ATOM 0 HG LEU A 9 -0.245 10.283 -22.649 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -0.774 9.563 -24.968 1.00 50.00 H new ATOM 0 HD12 LEU A 9 0.684 8.742 -24.362 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -0.867 7.872 -24.420 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -2.611 10.171 -23.395 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -2.701 8.478 -22.853 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -2.469 9.782 -21.664 1.00 50.00 H new ATOM 127 N TYR A 10 -0.309 6.664 -19.371 1.00 25.00 N ATOM 128 CA TYR A 10 0.151 5.599 -18.485 1.00 25.00 C ATOM 129 C TYR A 10 0.737 4.442 -19.288 1.00 25.00 C ATOM 130 O TYR A 10 1.866 4.518 -19.775 1.00 25.00 O ATOM 131 CB TYR A 10 -1.038 5.111 -17.665 1.00 25.00 C ATOM 132 CG TYR A 10 -1.730 6.306 -17.068 1.00 25.00 C ATOM 133 CD1 TYR A 10 -1.020 7.184 -16.245 1.00 25.00 C ATOM 134 CD2 TYR A 10 -3.074 6.549 -17.349 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.649 8.294 -15.696 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.701 7.664 -16.801 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.993 8.539 -15.971 1.00 25.00 C ATOM 138 OH TYR A 10 -3.621 9.642 -15.431 1.00 25.00 O ATOM 0 H TYR A 10 -1.123 6.416 -19.934 1.00 25.00 H new ATOM 0 HA TYR A 10 0.933 5.983 -17.830 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.728 4.550 -18.295 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.703 4.435 -16.878 1.00 25.00 H new ATOM 0 HD1 TYR A 10 0.023 6.999 -16.035 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.625 5.876 -17.988 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -1.097 8.967 -15.056 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.742 7.855 -17.018 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.556 9.663 -15.725 1.00 25.00 H new ATOM 148 N CYS A 11 -0.035 3.365 -19.406 1.00 16.66 N ATOM 149 CA CYS A 11 0.398 2.186 -20.127 1.00 16.66 C ATOM 150 C CYS A 11 1.216 2.571 -21.327 1.00 16.66 C ATOM 151 O CYS A 11 0.777 3.299 -22.216 1.00 16.66 O ATOM 152 CB CYS A 11 -0.830 1.334 -20.514 1.00 16.66 C ATOM 153 SG CYS A 11 -0.893 0.929 -22.302 1.00 16.66 S ATOM 0 H CYS A 11 -0.970 3.291 -19.006 1.00 16.66 H new ATOM 0 HA CYS A 11 1.039 1.582 -19.485 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -0.818 0.408 -19.938 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.738 1.870 -20.237 1.00 16.66 H new ATOM 0 HG CYS A 11 -2.048 0.405 -22.588 1.00 16.66 H new ATOM 158 N ILE A 12 2.433 2.070 -21.296 1.00 16.66 N ATOM 159 CA ILE A 12 3.408 2.317 -22.323 1.00 16.66 C ATOM 160 C ILE A 12 2.775 2.192 -23.711 1.00 16.66 C ATOM 161 O ILE A 12 3.399 2.515 -24.721 1.00 16.66 O ATOM 162 CB ILE A 12 4.597 1.368 -22.078 1.00 50.00 C ATOM 163 CG1 ILE A 12 4.405 0.008 -22.760 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.734 1.146 -20.563 1.00 50.00 C ATOM 165 CD1 ILE A 12 3.273 -0.775 -22.098 1.00 50.00 C ATOM 0 H ILE A 12 2.772 1.471 -20.543 1.00 16.66 H new ATOM 0 HA ILE A 12 3.784 3.339 -22.284 1.00 16.66 H new ATOM 0 HB ILE A 12 5.491 1.828 -22.500 1.00 50.00 H new ATOM 0 HG12 ILE A 12 4.183 0.154 -23.817 1.00 50.00 H new ATOM 0 HG13 ILE A 12 5.330 -0.565 -22.705 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.571 0.476 -20.368 1.00 50.00 H new ATOM 0 HG22 ILE A 12 4.911 2.102 -20.070 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.817 0.703 -20.176 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.155 -1.736 -22.598 1.00 50.00 H new ATOM 0 HD12 ILE A 12 3.510 -0.939 -21.047 1.00 50.00 H new ATOM 0 HD13 ILE A 12 2.345 -0.209 -22.176 1.00 50.00 H new ATOM 177 N CYS A 13 1.507 1.767 -23.741 1.00 16.66 N ATOM 178 CA CYS A 13 0.770 1.657 -24.994 1.00 16.66 C ATOM 179 C CYS A 13 0.234 3.043 -25.409 1.00 16.66 C ATOM 180 O CYS A 13 -0.017 3.286 -26.587 1.00 16.66 O ATOM 181 CB CYS A 13 -0.382 0.648 -24.855 1.00 16.66 C ATOM 182 SG CYS A 13 -0.912 0.528 -23.101 1.00 16.66 S ATOM 0 H CYS A 13 0.976 1.496 -22.913 1.00 16.66 H new ATOM 0 HA CYS A 13 1.444 1.295 -25.770 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.223 0.957 -25.476 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.063 -0.331 -25.214 1.00 16.66 H new ATOM 0 HG CYS A 13 -0.775 1.686 -22.526 1.00 16.66 H new ATOM 187 N LYS A 14 0.106 3.955 -24.427 1.00 16.66 N ATOM 188 CA LYS A 14 -0.349 5.340 -24.670 1.00 16.66 C ATOM 189 C LYS A 14 -1.883 5.520 -24.576 1.00 16.66 C ATOM 190 O LYS A 14 -2.587 5.594 -25.578 1.00 16.66 O ATOM 191 CB LYS A 14 0.218 5.873 -26.014 1.00 25.00 C ATOM 192 CG LYS A 14 -0.837 5.887 -27.131 1.00 25.00 C ATOM 193 CD LYS A 14 -0.157 6.181 -28.471 1.00 25.00 C ATOM 194 CE LYS A 14 0.387 7.618 -28.482 1.00 25.00 C ATOM 195 NZ LYS A 14 0.043 8.268 -29.778 1.00 25.00 N ATOM 0 H LYS A 14 0.313 3.756 -23.448 1.00 16.66 H new ATOM 0 HA LYS A 14 0.055 5.945 -23.858 1.00 16.66 H new ATOM 0 HB2 LYS A 14 0.602 6.883 -25.868 1.00 25.00 H new ATOM 0 HB3 LYS A 14 1.060 5.253 -26.321 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -1.349 4.926 -27.174 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -1.594 6.643 -26.922 1.00 25.00 H new ATOM 0 HD2 LYS A 14 0.656 5.475 -28.638 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -0.868 6.047 -29.286 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -0.038 8.186 -27.654 1.00 25.00 H new ATOM 0 HE3 LYS A 14 1.468 7.610 -28.342 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 0.411 9.241 -29.787 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 0.468 7.730 -30.560 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -0.990 8.287 -29.893 1.00 25.00 H new ATOM 208 N THR A 15 -2.392 5.625 -23.342 1.00 25.00 N ATOM 209 CA THR A 15 -3.831 5.843 -23.123 1.00 25.00 C ATOM 210 C THR A 15 -4.076 6.489 -21.752 1.00 25.00 C ATOM 211 O THR A 15 -3.369 6.195 -20.788 1.00 25.00 O ATOM 212 CB THR A 15 -4.624 4.529 -23.206 1.00 50.00 C ATOM 213 OG1 THR A 15 -4.700 3.949 -21.915 1.00 50.00 O ATOM 214 CG2 THR A 15 -3.956 3.547 -24.175 1.00 50.00 C ATOM 0 H THR A 15 -1.838 5.564 -22.488 1.00 25.00 H new ATOM 0 HA THR A 15 -4.177 6.509 -23.913 1.00 25.00 H new ATOM 0 HB THR A 15 -5.626 4.746 -23.577 1.00 50.00 H new ATOM 0 HG1 THR A 15 -5.595 3.573 -21.777 1.00 50.00 H new ATOM 0 HG21 THR A 15 -4.536 2.625 -24.216 1.00 50.00 H new ATOM 0 HG22 THR A 15 -3.910 3.991 -25.169 1.00 50.00 H new ATOM 0 HG23 THR A 15 -2.946 3.325 -23.830 1.00 50.00 H new ATOM 222 N PRO A 16 -5.063 7.354 -21.650 1.00 50.00 N ATOM 223 CA PRO A 16 -5.404 8.048 -20.367 1.00 50.00 C ATOM 224 C PRO A 16 -6.015 7.090 -19.346 1.00 50.00 C ATOM 225 O PRO A 16 -6.059 5.881 -19.572 1.00 50.00 O ATOM 226 CB PRO A 16 -6.415 9.120 -20.787 1.00 50.00 C ATOM 227 CG PRO A 16 -7.038 8.597 -22.039 1.00 50.00 C ATOM 228 CD PRO A 16 -5.961 7.768 -22.742 1.00 50.00 C ATOM 0 HA PRO A 16 -4.523 8.462 -19.877 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -7.164 9.281 -20.012 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -5.925 10.078 -20.961 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.912 7.987 -21.812 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.376 9.415 -22.676 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.391 6.907 -23.254 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.432 8.355 -23.493 1.00 50.00 H new ATOM 236 N TYR A 17 -6.473 7.629 -18.214 1.00 25.00 N ATOM 237 CA TYR A 17 -7.057 6.791 -17.180 1.00 25.00 C ATOM 238 C TYR A 17 -8.503 6.495 -17.475 1.00 25.00 C ATOM 239 O TYR A 17 -9.310 7.395 -17.710 1.00 25.00 O ATOM 240 CB TYR A 17 -7.010 7.462 -15.808 1.00 25.00 C ATOM 241 CG TYR A 17 -7.173 6.440 -14.689 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.312 5.059 -14.952 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.156 6.877 -13.363 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.435 4.148 -13.895 1.00 50.00 C ATOM 245 CE2 TYR A 17 -7.277 5.955 -12.316 1.00 25.00 C ATOM 246 CZ TYR A 17 -7.418 4.597 -12.582 1.00 50.00 C ATOM 247 OH TYR A 17 -7.536 3.696 -11.541 1.00 50.00 O ATOM 0 H TYR A 17 -6.449 8.625 -17.997 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.466 5.875 -17.169 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -6.062 7.987 -15.689 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.800 8.210 -15.739 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.323 4.704 -15.972 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -7.049 7.929 -13.144 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.543 3.094 -14.102 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -7.261 6.301 -11.293 1.00 25.00 H new ATOM 0 HH TYR A 17 -7.504 4.176 -10.687 1.00 50.00 H new ATOM 257 N ASP A 18 -8.823 5.230 -17.421 1.00 25.00 N ATOM 258 CA ASP A 18 -10.175 4.787 -17.637 1.00 25.00 C ATOM 259 C ASP A 18 -10.493 3.656 -16.671 1.00 25.00 C ATOM 260 O ASP A 18 -9.871 2.597 -16.724 1.00 25.00 O ATOM 261 CB ASP A 18 -10.332 4.322 -19.079 1.00 50.00 C ATOM 262 CG ASP A 18 -10.429 5.524 -20.015 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.568 6.629 -19.518 1.00 50.00 O ATOM 264 OD2 ASP A 18 -10.362 5.319 -21.214 1.00 50.00 O ATOM 0 H ASP A 18 -8.158 4.481 -17.227 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.870 5.608 -17.458 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.483 3.699 -19.362 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.226 3.705 -19.174 1.00 50.00 H new ATOM 270 N GLU A 19 -11.464 3.877 -15.790 1.00 25.00 N ATOM 271 CA GLU A 19 -11.840 2.847 -14.828 1.00 25.00 C ATOM 272 C GLU A 19 -12.233 1.584 -15.580 1.00 25.00 C ATOM 273 O GLU A 19 -12.640 0.585 -14.987 1.00 25.00 O ATOM 274 CB GLU A 19 -13.006 3.325 -13.962 1.00 50.00 C ATOM 275 CG GLU A 19 -12.561 4.525 -13.124 1.00 50.00 C ATOM 276 CD GLU A 19 -13.692 4.961 -12.197 1.00 50.00 C ATOM 277 OE1 GLU A 19 -14.789 4.446 -12.351 1.00 50.00 O ATOM 278 OE2 GLU A 19 -13.445 5.801 -11.350 1.00 50.00 O ATOM 0 H GLU A 19 -11.997 4.744 -15.722 1.00 25.00 H new ATOM 0 HA GLU A 19 -10.992 2.637 -14.176 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.851 3.601 -14.592 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.344 2.519 -13.311 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.680 4.263 -12.538 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.276 5.350 -13.777 1.00 50.00 H new ATOM 286 N SER A 20 -12.072 1.645 -16.896 1.00 50.00 N ATOM 287 CA SER A 20 -12.372 0.509 -17.764 1.00 50.00 C ATOM 288 C SER A 20 -11.069 -0.199 -18.068 1.00 50.00 C ATOM 289 O SER A 20 -11.028 -1.242 -18.721 1.00 50.00 O ATOM 290 CB SER A 20 -13.022 0.988 -19.062 1.00 50.00 C ATOM 291 OG SER A 20 -14.304 1.530 -18.773 1.00 50.00 O ATOM 0 H SER A 20 -11.734 2.472 -17.389 1.00 50.00 H new ATOM 0 HA SER A 20 -13.068 -0.168 -17.269 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.395 1.741 -19.540 1.00 50.00 H new ATOM 0 HB3 SER A 20 -13.115 0.159 -19.763 1.00 50.00 H new ATOM 0 HG SER A 20 -14.723 1.840 -19.603 1.00 50.00 H new ATOM 297 N LYS A 21 -10.005 0.407 -17.567 1.00 16.66 N ATOM 298 CA LYS A 21 -8.665 -0.089 -17.728 1.00 16.66 C ATOM 299 C LYS A 21 -8.079 -0.245 -16.349 1.00 16.66 C ATOM 300 O LYS A 21 -8.178 0.660 -15.524 1.00 16.66 O ATOM 301 CB LYS A 21 -7.871 0.932 -18.536 1.00 16.66 C ATOM 302 CG LYS A 21 -7.264 0.252 -19.757 1.00 16.66 C ATOM 303 CD LYS A 21 -8.352 -0.022 -20.799 1.00 25.00 C ATOM 304 CE LYS A 21 -7.707 -0.570 -22.076 1.00 50.00 C ATOM 305 NZ LYS A 21 -6.602 0.332 -22.503 1.00 50.00 N ATOM 0 H LYS A 21 -10.059 1.272 -17.029 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.642 -1.045 -18.250 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.521 1.750 -18.847 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.084 1.367 -17.920 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.488 0.885 -20.187 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.787 -0.683 -19.463 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -9.074 -0.738 -20.407 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.899 0.895 -21.019 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -7.323 -1.575 -21.899 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -8.452 -0.649 -22.867 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -6.549 0.349 -23.542 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -6.783 1.293 -22.150 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -5.701 -0.015 -22.116 1.00 50.00 H new ATOM 318 N PHE A 22 -7.497 -1.392 -16.083 1.00 16.66 N ATOM 319 CA PHE A 22 -6.931 -1.625 -14.777 1.00 16.66 C ATOM 320 C PHE A 22 -5.436 -1.686 -14.846 1.00 16.66 C ATOM 321 O PHE A 22 -4.853 -2.309 -15.731 1.00 16.66 O ATOM 322 CB PHE A 22 -7.469 -2.888 -14.195 1.00 16.66 C ATOM 323 CG PHE A 22 -6.978 -4.007 -15.038 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.661 -4.335 -16.203 1.00 16.66 C ATOM 325 CD2 PHE A 22 -5.814 -4.678 -14.683 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.182 -5.347 -17.021 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.320 -5.685 -15.499 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.006 -6.028 -16.677 1.00 16.66 C ATOM 0 H PHE A 22 -7.404 -2.165 -16.742 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.212 -0.792 -14.133 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.136 -3.009 -13.164 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.559 -2.869 -14.178 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.562 -3.803 -16.470 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.295 -4.416 -13.773 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.715 -5.610 -17.923 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.412 -6.204 -15.230 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.628 -6.813 -17.315 1.00 16.66 H new ATOM 338 N TYR A 23 -4.832 -0.973 -13.930 1.00 16.66 N ATOM 339 CA TYR A 23 -3.398 -0.858 -13.891 1.00 16.66 C ATOM 340 C TYR A 23 -2.721 -1.548 -12.747 1.00 16.66 C ATOM 341 O TYR A 23 -3.313 -2.108 -11.825 1.00 16.66 O ATOM 342 CB TYR A 23 -3.014 0.589 -13.810 1.00 16.66 C ATOM 343 CG TYR A 23 -3.784 1.320 -14.836 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.138 1.549 -14.644 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.149 1.772 -15.977 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.858 2.232 -15.599 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.866 2.460 -16.930 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.229 2.695 -16.751 1.00 50.00 C ATOM 349 OH TYR A 23 -5.947 3.385 -17.707 1.00 50.00 O ATOM 0 H TYR A 23 -5.317 -0.459 -13.195 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.065 -1.349 -14.805 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.228 0.986 -12.818 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -1.944 0.710 -13.978 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.626 1.193 -13.749 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.095 1.586 -16.121 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.913 2.409 -15.454 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.371 2.819 -17.820 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.328 3.838 -18.317 1.00 50.00 H new ATOM 359 N ILE A 24 -1.430 -1.424 -12.878 1.00 16.66 N ATOM 360 CA ILE A 24 -0.447 -1.938 -11.944 1.00 16.66 C ATOM 361 C ILE A 24 0.759 -0.996 -12.005 1.00 16.66 C ATOM 362 O ILE A 24 1.223 -0.662 -13.101 1.00 16.66 O ATOM 363 CB ILE A 24 -0.008 -3.362 -12.323 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.524 -3.376 -13.757 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.160 -4.370 -12.201 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.464 -2.710 -14.730 1.00 16.66 C ATOM 0 H ILE A 24 -1.008 -0.942 -13.671 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.873 -1.985 -10.942 1.00 16.66 H new ATOM 0 HB ILE A 24 0.776 -3.659 -11.626 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.481 -2.856 -13.796 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.706 -4.404 -14.069 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.806 -5.363 -12.478 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.521 -4.387 -11.173 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.972 -4.076 -12.866 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.054 -2.737 -15.740 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.413 -3.246 -14.709 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.626 -1.674 -14.432 1.00 16.66 H new ATOM 378 N GLY A 25 1.239 -0.529 -10.852 1.00 16.66 N ATOM 379 CA GLY A 25 2.360 0.416 -10.831 1.00 16.66 C ATOM 380 C GLY A 25 3.740 -0.263 -10.825 1.00 16.66 C ATOM 381 O GLY A 25 4.043 -1.090 -9.965 1.00 16.66 O ATOM 0 H GLY A 25 0.877 -0.783 -9.933 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.290 1.069 -11.701 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.273 1.050 -9.949 1.00 16.66 H new ATOM 385 N CYS A 26 4.574 0.145 -11.784 1.00 16.66 N ATOM 386 CA CYS A 26 5.940 -0.339 -11.929 1.00 16.66 C ATOM 387 C CYS A 26 6.703 -0.145 -10.615 1.00 16.66 C ATOM 388 O CYS A 26 6.981 0.987 -10.221 1.00 16.66 O ATOM 389 CB CYS A 26 6.594 0.508 -13.036 1.00 16.66 C ATOM 390 SG CYS A 26 7.929 -0.413 -13.928 1.00 16.66 S ATOM 0 H CYS A 26 4.311 0.832 -12.491 1.00 16.66 H new ATOM 0 HA CYS A 26 5.956 -1.400 -12.180 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.832 0.820 -13.750 1.00 16.66 H new ATOM 0 HB3 CYS A 26 7.011 1.415 -12.598 1.00 16.66 H new ATOM 395 N ASP A 27 7.024 -1.240 -9.930 1.00 16.66 N ATOM 396 CA ASP A 27 7.726 -1.139 -8.651 1.00 16.66 C ATOM 397 C ASP A 27 8.945 -0.215 -8.737 1.00 16.66 C ATOM 398 O ASP A 27 9.145 0.609 -7.842 1.00 16.66 O ATOM 399 CB ASP A 27 8.144 -2.524 -8.158 1.00 25.00 C ATOM 400 CG ASP A 27 8.854 -2.408 -6.813 1.00 25.00 C ATOM 401 OD1 ASP A 27 9.015 -1.292 -6.346 1.00 25.00 O ATOM 402 OD2 ASP A 27 9.222 -3.435 -6.268 1.00 25.00 O ATOM 0 H ASP A 27 6.814 -2.192 -10.231 1.00 16.66 H new ATOM 0 HA ASP A 27 7.032 -0.700 -7.934 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.267 -3.164 -8.061 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.804 -2.995 -8.887 1.00 25.00 H new ATOM 408 N ARG A 28 9.748 -0.315 -9.807 1.00 16.66 N ATOM 409 CA ARG A 28 10.907 0.573 -9.936 1.00 16.66 C ATOM 410 C ARG A 28 10.720 1.515 -11.108 1.00 16.66 C ATOM 411 O ARG A 28 11.403 2.535 -11.191 1.00 16.66 O ATOM 412 CB ARG A 28 12.284 -0.141 -10.055 1.00 16.66 C ATOM 413 CG ARG A 28 12.213 -1.598 -10.543 1.00 16.66 C ATOM 414 CD ARG A 28 11.052 -2.341 -9.903 1.00 50.00 C ATOM 415 NE ARG A 28 11.409 -3.742 -9.682 1.00 50.00 N ATOM 416 CZ ARG A 28 11.532 -4.254 -8.456 1.00 50.00 C ATOM 417 NH1 ARG A 28 11.346 -3.503 -7.403 1.00 50.00 N ATOM 418 NH2 ARG A 28 11.844 -5.512 -8.307 1.00 50.00 N ATOM 0 H ARG A 28 9.622 -0.979 -10.571 1.00 16.66 H new ATOM 0 HA ARG A 28 10.943 1.121 -8.994 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.914 0.427 -10.740 1.00 16.66 H new ATOM 0 HB3 ARG A 28 12.773 -0.122 -9.081 1.00 16.66 H new ATOM 0 HG2 ARG A 28 12.104 -1.615 -11.627 1.00 16.66 H new ATOM 0 HG3 ARG A 28 13.147 -2.108 -10.308 1.00 16.66 H new ATOM 0 HD2 ARG A 28 10.789 -1.871 -8.955 1.00 50.00 H new ATOM 0 HD3 ARG A 28 10.173 -2.279 -10.545 1.00 50.00 H new ATOM 0 HE ARG A 28 11.569 -4.345 -10.489 1.00 50.00 H new ATOM 0 HH11 ARG A 28 11.105 -2.518 -7.515 1.00 50.00 H new ATOM 0 HH12 ARG A 28 11.442 -3.902 -6.469 1.00 50.00 H new ATOM 0 HH21 ARG A 28 11.993 -6.101 -9.126 1.00 50.00 H new ATOM 0 HH22 ARG A 28 11.939 -5.907 -7.371 1.00 50.00 H new ATOM 431 N CYS A 29 9.780 1.215 -12.001 1.00 16.66 N ATOM 432 CA CYS A 29 9.557 2.117 -13.100 1.00 16.66 C ATOM 433 C CYS A 29 8.678 3.268 -12.598 1.00 16.66 C ATOM 434 O CYS A 29 8.793 4.401 -13.055 1.00 16.66 O ATOM 435 CB CYS A 29 8.932 1.409 -14.307 1.00 16.66 C ATOM 436 SG CYS A 29 8.565 -0.395 -13.992 1.00 16.66 S ATOM 0 H CYS A 29 9.187 0.385 -11.980 1.00 16.66 H new ATOM 0 HA CYS A 29 10.512 2.508 -13.451 1.00 16.66 H new ATOM 0 HB2 CYS A 29 8.008 1.919 -14.581 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.607 1.493 -15.159 1.00 16.66 H new ATOM 0 HG CYS A 29 8.120 -0.542 -12.780 1.00 16.66 H new ATOM 441 N GLN A 30 7.857 2.954 -11.588 1.00 16.66 N ATOM 442 CA GLN A 30 6.998 3.936 -10.915 1.00 16.66 C ATOM 443 C GLN A 30 5.682 4.282 -11.636 1.00 16.66 C ATOM 444 O GLN A 30 4.995 5.202 -11.191 1.00 16.66 O ATOM 445 CB GLN A 30 7.807 5.225 -10.659 1.00 16.66 C ATOM 446 CG GLN A 30 7.452 6.315 -11.686 1.00 16.66 C ATOM 447 CD GLN A 30 8.575 7.346 -11.761 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.708 8.187 -10.872 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.397 7.329 -12.776 1.00 16.66 N ATOM 0 H GLN A 30 7.770 2.009 -11.214 1.00 16.66 H new ATOM 0 HA GLN A 30 6.687 3.458 -9.986 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.606 5.590 -9.652 1.00 16.66 H new ATOM 0 HB3 GLN A 30 8.873 5.005 -10.711 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.294 5.865 -12.666 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.518 6.802 -11.404 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.285 6.631 -13.511 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.151 8.014 -12.833 1.00 16.66 H new ATOM 458 N ASN A 31 5.290 3.593 -12.718 1.00 16.66 N ATOM 459 CA ASN A 31 4.033 3.960 -13.363 1.00 16.66 C ATOM 460 C ASN A 31 3.160 2.789 -13.746 1.00 16.66 C ATOM 461 O ASN A 31 3.504 1.624 -13.554 1.00 16.66 O ATOM 462 CB ASN A 31 4.218 4.888 -14.528 1.00 16.66 C ATOM 463 CG ASN A 31 5.182 4.299 -15.552 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.590 4.986 -16.488 1.00 50.00 O ATOM 465 ND2 ASN A 31 5.572 3.059 -15.430 1.00 50.00 N ATOM 0 H ASN A 31 5.799 2.818 -13.144 1.00 16.66 H new ATOM 0 HA ASN A 31 3.495 4.501 -12.584 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.255 5.081 -15.000 1.00 16.66 H new ATOM 0 HB3 ASN A 31 4.598 5.847 -14.176 1.00 16.66 H new ATOM 0 HD21 ASN A 31 6.216 2.658 -16.111 1.00 50.00 H new ATOM 0 HD22 ASN A 31 5.232 2.492 -14.653 1.00 50.00 H new ATOM 472 N TRP A 32 1.972 3.155 -14.196 1.00 16.66 N ATOM 473 CA TRP A 32 0.928 2.204 -14.519 1.00 16.66 C ATOM 474 C TRP A 32 0.720 1.889 -15.984 1.00 16.66 C ATOM 475 O TRP A 32 0.765 2.765 -16.845 1.00 16.66 O ATOM 476 CB TRP A 32 -0.370 2.835 -14.115 1.00 16.66 C ATOM 477 CG TRP A 32 0.001 4.100 -13.537 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.246 5.246 -14.176 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.278 4.301 -12.196 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.631 6.185 -13.243 1.00 16.66 N ATOM 481 CE2 TRP A 32 0.666 5.625 -11.988 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.199 3.436 -11.146 1.00 16.66 C ATOM 483 CZ2 TRP A 32 0.983 6.066 -10.727 1.00 16.66 C ATOM 484 CZ3 TRP A 32 0.504 3.854 -9.903 1.00 16.66 C ATOM 485 CH2 TRP A 32 0.901 5.166 -9.669 1.00 16.66 C ATOM 0 H TRP A 32 1.705 4.128 -14.348 1.00 16.66 H new ATOM 0 HA TRP A 32 1.227 1.285 -14.016 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -1.028 2.970 -14.973 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.905 2.214 -13.397 1.00 16.66 H new ATOM 0 HD1 TRP A 32 0.158 5.409 -15.240 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.858 7.157 -13.454 1.00 16.66 H new ATOM 0 HE3 TRP A 32 -0.109 2.414 -11.311 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.289 7.088 -10.560 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 0.439 3.161 -9.077 1.00 16.66 H new ATOM 0 HH2 TRP A 32 1.145 5.486 -8.667 1.00 16.66 H new ATOM 496 N TYR A 33 0.335 0.656 -16.216 1.00 16.66 N ATOM 497 CA TYR A 33 -0.075 0.239 -17.544 1.00 16.66 C ATOM 498 C TYR A 33 -1.286 -0.666 -17.417 1.00 16.66 C ATOM 499 O TYR A 33 -1.453 -1.332 -16.396 1.00 16.66 O ATOM 500 CB TYR A 33 1.007 -0.548 -18.268 1.00 16.66 C ATOM 501 CG TYR A 33 2.331 -0.219 -17.693 1.00 16.66 C ATOM 502 CD1 TYR A 33 3.025 0.924 -18.090 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.867 -1.078 -16.761 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.267 1.203 -17.541 1.00 16.66 C ATOM 505 CE2 TYR A 33 4.094 -0.812 -16.209 1.00 16.66 C ATOM 506 CZ TYR A 33 4.812 0.334 -16.594 1.00 50.00 C ATOM 507 OH TYR A 33 6.046 0.607 -16.039 1.00 50.00 O ATOM 0 H TYR A 33 0.296 -0.077 -15.508 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.289 1.142 -18.116 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.815 -1.617 -18.177 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.993 -0.311 -19.332 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.596 1.590 -18.824 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.321 -1.962 -16.464 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.809 2.087 -17.844 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.511 -1.486 -15.475 1.00 16.66 H new ATOM 0 HH TYR A 33 6.744 0.483 -16.716 1.00 50.00 H new ATOM 517 N HIS A 34 -2.106 -0.739 -18.458 1.00 16.66 N ATOM 518 CA HIS A 34 -3.216 -1.640 -18.420 1.00 16.66 C ATOM 519 C HIS A 34 -2.630 -3.025 -18.598 1.00 16.66 C ATOM 520 O HIS A 34 -1.733 -3.225 -19.413 1.00 16.66 O ATOM 521 CB HIS A 34 -4.204 -1.337 -19.541 1.00 16.66 C ATOM 522 CG HIS A 34 -4.059 0.100 -19.976 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.348 0.495 -21.109 1.00 16.66 N ATOM 524 CD2 HIS A 34 -4.582 1.247 -19.457 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.489 1.825 -21.226 1.00 16.66 C ATOM 526 NE2 HIS A 34 -4.229 2.334 -20.243 1.00 16.66 N ATOM 0 H HIS A 34 -2.015 -0.192 -19.314 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.765 -1.549 -17.483 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -4.025 -2.002 -20.386 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.223 -1.522 -19.200 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -5.185 1.301 -18.562 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.054 2.412 -22.022 1.00 16.66 H new ATOM 0 HE2 HIS A 34 -4.482 3.312 -20.099 1.00 16.66 H new ATOM 534 N GLY A 35 -3.084 -3.965 -17.815 1.00 16.66 N ATOM 535 CA GLY A 35 -2.528 -5.296 -17.898 1.00 16.66 C ATOM 536 C GLY A 35 -2.321 -5.746 -19.335 1.00 16.66 C ATOM 537 O GLY A 35 -1.206 -6.066 -19.742 1.00 16.66 O ATOM 0 H GLY A 35 -3.823 -3.843 -17.123 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.575 -5.323 -17.370 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.192 -5.997 -17.392 1.00 16.66 H new ATOM 541 N ARG A 36 -3.394 -5.775 -20.091 1.00 16.66 N ATOM 542 CA ARG A 36 -3.321 -6.195 -21.478 1.00 16.66 C ATOM 543 C ARG A 36 -2.468 -5.230 -22.267 1.00 16.66 C ATOM 544 O ARG A 36 -1.781 -5.609 -23.216 1.00 16.66 O ATOM 545 CB ARG A 36 -4.721 -6.218 -22.065 1.00 16.66 C ATOM 546 CG ARG A 36 -5.643 -7.000 -21.133 1.00 16.66 C ATOM 547 CD ARG A 36 -7.072 -6.533 -21.354 1.00 50.00 C ATOM 548 NE ARG A 36 -7.994 -7.299 -20.520 1.00 50.00 N ATOM 549 CZ ARG A 36 -8.307 -8.555 -20.816 1.00 50.00 C ATOM 550 NH1 ARG A 36 -7.790 -9.126 -21.869 1.00 50.00 N ATOM 551 NH2 ARG A 36 -9.131 -9.218 -20.052 1.00 50.00 N ATOM 0 H ARG A 36 -4.327 -5.514 -19.773 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.877 -7.189 -21.529 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -5.091 -5.201 -22.193 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.707 -6.679 -23.053 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -5.560 -8.069 -21.330 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -5.351 -6.844 -20.095 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -7.155 -5.472 -21.118 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -7.340 -6.648 -22.404 1.00 50.00 H new ATOM 0 HE ARG A 36 -8.405 -6.861 -19.695 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.145 -8.608 -22.465 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -8.031 -10.091 -22.096 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -9.534 -8.771 -19.228 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -9.372 -10.183 -20.278 1.00 50.00 H new ATOM 564 N CYS A 37 -2.529 -3.975 -21.866 1.00 16.66 N ATOM 565 CA CYS A 37 -1.776 -2.944 -22.535 1.00 16.66 C ATOM 566 C CYS A 37 -0.301 -3.322 -22.553 1.00 16.66 C ATOM 567 O CYS A 37 0.479 -2.792 -23.344 1.00 16.66 O ATOM 568 CB CYS A 37 -2.056 -1.613 -21.839 1.00 16.66 C ATOM 569 SG CYS A 37 -1.285 -0.174 -22.683 1.00 16.66 S ATOM 0 H CYS A 37 -3.093 -3.650 -21.081 1.00 16.66 H new ATOM 0 HA CYS A 37 -2.078 -2.838 -23.577 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -3.134 -1.459 -21.785 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -1.689 -1.663 -20.814 1.00 16.66 H new ATOM 0 HG CYS A 37 -0.129 0.076 -22.145 1.00 16.66 H new ATOM 574 N VAL A 38 0.061 -4.285 -21.702 1.00 16.66 N ATOM 575 CA VAL A 38 1.433 -4.773 -21.656 1.00 16.66 C ATOM 576 C VAL A 38 1.458 -6.299 -21.741 1.00 16.66 C ATOM 577 O VAL A 38 2.510 -6.923 -21.601 1.00 16.66 O ATOM 578 CB VAL A 38 2.142 -4.258 -20.399 1.00 16.66 C ATOM 579 CG1 VAL A 38 1.652 -2.847 -20.131 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.831 -5.119 -19.174 1.00 16.66 C ATOM 0 H VAL A 38 -0.573 -4.736 -21.043 1.00 16.66 H new ATOM 0 HA VAL A 38 1.977 -4.388 -22.518 1.00 16.66 H new ATOM 0 HB VAL A 38 3.218 -4.291 -20.570 1.00 16.66 H new ATOM 0 HG11 VAL A 38 2.142 -2.455 -19.240 1.00 16.66 H new ATOM 0 HG12 VAL A 38 1.889 -2.211 -20.984 1.00 16.66 H new ATOM 0 HG13 VAL A 38 0.573 -2.860 -19.976 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.354 -4.718 -18.305 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.757 -5.111 -18.987 1.00 16.66 H new ATOM 0 HG23 VAL A 38 2.160 -6.142 -19.355 1.00 16.66 H new ATOM 590 N GLY A 39 0.291 -6.889 -22.019 1.00 16.66 N ATOM 591 CA GLY A 39 0.194 -8.339 -22.176 1.00 16.66 C ATOM 592 C GLY A 39 0.233 -9.087 -20.856 1.00 16.66 C ATOM 593 O GLY A 39 0.980 -10.055 -20.714 1.00 16.66 O ATOM 0 H GLY A 39 -0.590 -6.389 -22.138 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.733 -8.580 -22.696 1.00 16.66 H new ATOM 0 HA3 GLY A 39 1.013 -8.685 -22.807 1.00 16.66 H new ATOM 597 N ILE A 40 -0.561 -8.648 -19.890 1.00 16.66 N ATOM 598 CA ILE A 40 -0.573 -9.318 -18.593 1.00 16.66 C ATOM 599 C ILE A 40 -1.914 -10.002 -18.340 1.00 16.66 C ATOM 600 O ILE A 40 -2.896 -9.750 -19.037 1.00 16.66 O ATOM 601 CB ILE A 40 -0.280 -8.303 -17.477 1.00 16.66 C ATOM 602 CG1 ILE A 40 0.791 -8.881 -16.539 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.561 -8.001 -16.698 1.00 16.66 C ATOM 604 CD1 ILE A 40 0.765 -8.149 -15.202 1.00 16.66 C ATOM 0 H ILE A 40 -1.192 -7.851 -19.973 1.00 16.66 H new ATOM 0 HA ILE A 40 0.202 -10.084 -18.597 1.00 16.66 H new ATOM 0 HB ILE A 40 0.087 -7.374 -17.913 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.614 -9.945 -16.384 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.776 -8.785 -16.996 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.346 -7.281 -15.909 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.309 -7.586 -17.374 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.943 -8.921 -16.255 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.528 -8.566 -14.544 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.965 -7.090 -15.363 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.216 -8.267 -14.741 1.00 16.66 H new ATOM 616 N LEU A 41 -1.944 -10.856 -17.322 1.00 16.66 N ATOM 617 CA LEU A 41 -3.167 -11.560 -16.962 1.00 16.66 C ATOM 618 C LEU A 41 -4.243 -10.565 -16.550 1.00 16.66 C ATOM 619 O LEU A 41 -3.969 -9.388 -16.316 1.00 16.66 O ATOM 620 CB LEU A 41 -2.927 -12.574 -15.841 1.00 25.00 C ATOM 621 CG LEU A 41 -2.134 -13.771 -16.375 1.00 25.00 C ATOM 622 CD1 LEU A 41 -0.673 -13.370 -16.605 1.00 50.00 C ATOM 623 CD2 LEU A 41 -2.189 -14.909 -15.353 1.00 50.00 C ATOM 0 H LEU A 41 -1.139 -11.076 -16.735 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.504 -12.111 -17.840 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.382 -12.102 -15.024 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.881 -12.911 -15.435 1.00 25.00 H new ATOM 0 HG LEU A 41 -2.570 -14.097 -17.319 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.116 -14.227 -16.985 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -0.629 -12.558 -17.331 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -0.234 -13.040 -15.664 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.626 -15.763 -15.729 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -1.754 -14.574 -14.411 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -3.226 -15.202 -15.190 1.00 50.00 H new ATOM 635 N GLN A 42 -5.471 -11.041 -16.492 1.00 16.66 N ATOM 636 CA GLN A 42 -6.599 -10.191 -16.137 1.00 16.66 C ATOM 637 C GLN A 42 -6.639 -9.964 -14.634 1.00 16.66 C ATOM 638 O GLN A 42 -6.637 -8.826 -14.163 1.00 16.66 O ATOM 639 CB GLN A 42 -7.888 -10.871 -16.618 1.00 16.66 C ATOM 640 CG GLN A 42 -9.091 -10.470 -15.751 1.00 16.66 C ATOM 641 CD GLN A 42 -10.138 -11.574 -15.800 1.00 25.00 C ATOM 642 OE1 GLN A 42 -11.337 -11.300 -15.860 1.00 25.00 O ATOM 643 NE2 GLN A 42 -9.747 -12.821 -15.776 1.00 25.00 N ATOM 0 H GLN A 42 -5.717 -12.012 -16.686 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.497 -9.217 -16.616 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.079 -10.599 -17.656 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.762 -11.953 -16.590 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.772 -10.301 -14.722 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.517 -9.533 -16.111 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -8.753 -13.043 -15.726 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -10.436 -13.572 -15.807 1.00 25.00 H new ATOM 652 N SER A 43 -6.663 -11.057 -13.892 1.00 16.66 N ATOM 653 CA SER A 43 -6.690 -10.983 -12.444 1.00 16.66 C ATOM 654 C SER A 43 -5.344 -10.501 -11.941 1.00 16.66 C ATOM 655 O SER A 43 -5.202 -10.113 -10.783 1.00 16.66 O ATOM 656 CB SER A 43 -7.001 -12.357 -11.854 1.00 50.00 C ATOM 657 OG SER A 43 -8.355 -12.693 -12.131 1.00 50.00 O ATOM 0 H SER A 43 -6.664 -12.005 -14.269 1.00 16.66 H new ATOM 0 HA SER A 43 -7.467 -10.284 -12.134 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.334 -13.107 -12.279 1.00 50.00 H new ATOM 0 HB3 SER A 43 -6.829 -12.351 -10.778 1.00 50.00 H new ATOM 0 HG SER A 43 -8.557 -13.575 -11.755 1.00 50.00 H new ATOM 663 N GLU A 44 -4.354 -10.555 -12.829 1.00 16.66 N ATOM 664 CA GLU A 44 -2.999 -10.156 -12.486 1.00 16.66 C ATOM 665 C GLU A 44 -2.996 -8.905 -11.647 1.00 16.66 C ATOM 666 O GLU A 44 -2.026 -8.614 -10.962 1.00 16.66 O ATOM 667 CB GLU A 44 -2.184 -9.905 -13.747 1.00 16.66 C ATOM 668 CG GLU A 44 -0.863 -10.682 -13.683 1.00 16.66 C ATOM 669 CD GLU A 44 0.115 -9.988 -12.741 1.00 25.00 C ATOM 670 OE1 GLU A 44 -0.147 -8.854 -12.375 1.00 50.00 O ATOM 671 OE2 GLU A 44 1.115 -10.600 -12.404 1.00 50.00 O ATOM 0 H GLU A 44 -4.469 -10.872 -13.792 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.553 -10.970 -11.913 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.753 -10.212 -14.625 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.983 -8.839 -13.854 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -1.048 -11.700 -13.340 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.428 -10.756 -14.680 1.00 16.66 H new ATOM 679 N ALA A 45 -4.069 -8.160 -11.716 1.00 16.66 N ATOM 680 CA ALA A 45 -4.158 -6.939 -10.960 1.00 16.66 C ATOM 681 C ALA A 45 -4.208 -7.225 -9.453 1.00 16.66 C ATOM 682 O ALA A 45 -3.428 -6.666 -8.685 1.00 16.66 O ATOM 683 CB ALA A 45 -5.402 -6.175 -11.410 1.00 25.00 C ATOM 0 H ALA A 45 -4.888 -8.376 -12.284 1.00 16.66 H new ATOM 0 HA ALA A 45 -3.270 -6.334 -11.143 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -5.483 -5.246 -10.845 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -5.324 -5.947 -12.473 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -6.288 -6.785 -11.233 1.00 25.00 H new ATOM 689 N GLU A 46 -5.141 -8.073 -9.025 1.00 16.66 N ATOM 690 CA GLU A 46 -5.286 -8.376 -7.595 1.00 16.66 C ATOM 691 C GLU A 46 -4.394 -9.514 -7.089 1.00 16.66 C ATOM 692 O GLU A 46 -3.889 -9.453 -5.968 1.00 16.66 O ATOM 693 CB GLU A 46 -6.749 -8.703 -7.287 1.00 25.00 C ATOM 694 CG GLU A 46 -6.964 -8.743 -5.773 1.00 25.00 C ATOM 695 CD GLU A 46 -6.838 -7.340 -5.190 1.00 25.00 C ATOM 696 OE1 GLU A 46 -7.073 -6.392 -5.922 1.00 50.00 O ATOM 697 OE2 GLU A 46 -6.507 -7.231 -4.021 1.00 50.00 O ATOM 0 H GLU A 46 -5.800 -8.558 -9.634 1.00 16.66 H new ATOM 0 HA GLU A 46 -4.958 -7.480 -7.067 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.401 -7.954 -7.736 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -7.017 -9.664 -7.727 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -7.949 -9.152 -5.548 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -6.231 -9.405 -5.311 1.00 25.00 H new ATOM 705 N LEU A 47 -4.247 -10.564 -7.875 1.00 16.66 N ATOM 706 CA LEU A 47 -3.466 -11.727 -7.445 1.00 16.66 C ATOM 707 C LEU A 47 -2.037 -11.379 -7.048 1.00 16.66 C ATOM 708 O LEU A 47 -1.417 -12.106 -6.273 1.00 16.66 O ATOM 709 CB LEU A 47 -3.448 -12.781 -8.550 1.00 16.66 C ATOM 710 CG LEU A 47 -3.115 -12.104 -9.882 1.00 16.66 C ATOM 711 CD1 LEU A 47 -1.633 -11.694 -9.914 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.432 -13.052 -11.048 1.00 16.66 C ATOM 0 H LEU A 47 -4.651 -10.644 -8.808 1.00 16.66 H new ATOM 0 HA LEU A 47 -3.957 -12.118 -6.554 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -2.709 -13.550 -8.324 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.416 -13.277 -8.612 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.726 -11.207 -9.984 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.409 -11.214 -10.866 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.430 -10.998 -9.100 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.008 -12.579 -9.798 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.192 -12.562 -11.991 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -2.838 -13.961 -10.950 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -4.491 -13.308 -11.031 1.00 16.66 H new ATOM 724 N ILE A 48 -1.505 -10.288 -7.570 1.00 16.66 N ATOM 725 CA ILE A 48 -0.137 -9.909 -7.233 1.00 16.66 C ATOM 726 C ILE A 48 -0.113 -9.107 -5.952 1.00 16.66 C ATOM 727 O ILE A 48 -1.147 -8.726 -5.405 1.00 16.66 O ATOM 728 CB ILE A 48 0.512 -9.061 -8.331 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.537 -8.141 -8.940 1.00 25.00 C ATOM 730 CG2 ILE A 48 1.122 -9.935 -9.428 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.610 -6.856 -8.153 1.00 25.00 C ATOM 0 H ILE A 48 -1.983 -9.659 -8.215 1.00 16.66 H new ATOM 0 HA ILE A 48 0.424 -10.837 -7.120 1.00 16.66 H new ATOM 0 HB ILE A 48 1.314 -8.476 -7.881 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.287 -7.928 -9.979 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.509 -8.633 -8.940 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.574 -9.300 -10.190 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.885 -10.582 -8.996 1.00 25.00 H new ATOM 0 HG23 ILE A 48 0.342 -10.547 -9.881 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.362 -6.202 -8.594 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -0.881 -7.077 -7.120 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.360 -6.360 -8.176 1.00 25.00 H new ATOM 743 N ASP A 49 1.092 -8.875 -5.486 1.00 25.00 N ATOM 744 CA ASP A 49 1.313 -8.136 -4.266 1.00 25.00 C ATOM 745 C ASP A 49 2.772 -7.709 -4.217 1.00 25.00 C ATOM 746 O ASP A 49 3.292 -7.271 -3.191 1.00 25.00 O ATOM 747 CB ASP A 49 0.956 -9.044 -3.109 1.00 25.00 C ATOM 748 CG ASP A 49 1.278 -8.372 -1.778 1.00 25.00 C ATOM 749 OD1 ASP A 49 1.435 -7.163 -1.768 1.00 50.00 O ATOM 750 OD2 ASP A 49 1.365 -9.079 -0.786 1.00 50.00 O ATOM 0 H ASP A 49 1.947 -9.194 -5.943 1.00 25.00 H new ATOM 0 HA ASP A 49 0.697 -7.238 -4.214 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.104 -9.293 -3.149 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.507 -9.981 -3.192 1.00 25.00 H new ATOM 756 N GLU A 50 3.399 -7.840 -5.376 1.00 16.66 N ATOM 757 CA GLU A 50 4.783 -7.485 -5.591 1.00 16.66 C ATOM 758 C GLU A 50 4.951 -7.301 -7.086 1.00 16.66 C ATOM 759 O GLU A 50 5.985 -7.635 -7.665 1.00 16.66 O ATOM 760 CB GLU A 50 5.717 -8.596 -5.080 1.00 50.00 C ATOM 761 CG GLU A 50 6.266 -8.220 -3.702 1.00 50.00 C ATOM 762 CD GLU A 50 7.212 -9.307 -3.204 1.00 50.00 C ATOM 763 OE1 GLU A 50 7.832 -9.099 -2.174 1.00 50.00 O ATOM 764 OE2 GLU A 50 7.302 -10.332 -3.860 1.00 50.00 O ATOM 0 H GLU A 50 2.942 -8.206 -6.211 1.00 16.66 H new ATOM 0 HA GLU A 50 5.041 -6.576 -5.048 1.00 16.66 H new ATOM 0 HB2 GLU A 50 5.175 -9.540 -5.020 1.00 50.00 H new ATOM 0 HB3 GLU A 50 6.539 -8.744 -5.781 1.00 50.00 H new ATOM 0 HG2 GLU A 50 6.792 -7.267 -3.758 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.445 -8.090 -2.997 1.00 50.00 H new ATOM 772 N TYR A 51 3.897 -6.776 -7.707 1.00 16.66 N ATOM 773 CA TYR A 51 3.902 -6.564 -9.132 1.00 16.66 C ATOM 774 C TYR A 51 4.906 -5.518 -9.512 1.00 16.66 C ATOM 775 O TYR A 51 5.164 -4.561 -8.783 1.00 16.66 O ATOM 776 CB TYR A 51 2.538 -6.112 -9.647 1.00 16.66 C ATOM 777 CG TYR A 51 2.743 -5.569 -11.043 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.122 -4.230 -11.218 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.596 -6.403 -12.157 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.344 -3.726 -12.504 1.00 16.66 C ATOM 781 CE2 TYR A 51 2.820 -5.896 -13.444 1.00 16.66 C ATOM 782 CZ TYR A 51 3.191 -4.562 -13.615 1.00 16.66 C ATOM 783 OH TYR A 51 3.399 -4.068 -14.886 1.00 16.66 O ATOM 0 H TYR A 51 3.036 -6.494 -7.238 1.00 16.66 H new ATOM 0 HA TYR A 51 4.159 -7.523 -9.583 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.836 -6.946 -9.658 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.115 -5.347 -8.995 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.243 -3.587 -10.359 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.310 -7.436 -12.025 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.633 -2.694 -12.639 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.705 -6.539 -14.304 1.00 16.66 H new ATOM 0 HH TYR A 51 3.252 -4.781 -15.542 1.00 16.66 H new ATOM 793 N VAL A 52 5.435 -5.708 -10.693 1.00 16.66 N ATOM 794 CA VAL A 52 6.392 -4.784 -11.245 1.00 16.66 C ATOM 795 C VAL A 52 6.087 -4.548 -12.701 1.00 16.66 C ATOM 796 O VAL A 52 5.434 -5.361 -13.350 1.00 16.66 O ATOM 797 CB VAL A 52 7.810 -5.293 -11.108 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.746 -4.156 -11.529 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.067 -5.709 -9.647 1.00 50.00 C ATOM 0 H VAL A 52 5.217 -6.501 -11.296 1.00 16.66 H new ATOM 0 HA VAL A 52 6.312 -3.852 -10.686 1.00 16.66 H new ATOM 0 HB VAL A 52 7.982 -6.166 -11.737 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.781 -4.486 -11.443 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.538 -3.877 -12.562 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.585 -3.294 -10.882 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.089 -6.076 -9.547 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.925 -4.848 -8.993 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.369 -6.498 -9.365 1.00 50.00 H new ATOM 809 N CYS A 53 6.577 -3.440 -13.218 1.00 16.66 N ATOM 810 CA CYS A 53 6.365 -3.112 -14.574 1.00 16.66 C ATOM 811 C CYS A 53 7.266 -3.934 -15.422 1.00 16.66 C ATOM 812 O CYS A 53 8.260 -4.489 -14.952 1.00 16.66 O ATOM 813 CB CYS A 53 6.620 -1.636 -14.820 1.00 16.66 C ATOM 814 SG CYS A 53 8.211 -1.055 -14.051 1.00 16.66 S ATOM 0 H CYS A 53 7.128 -2.758 -12.696 1.00 16.66 H new ATOM 0 HA CYS A 53 5.326 -3.322 -14.830 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.649 -1.449 -15.893 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.791 -1.054 -14.417 1.00 16.66 H new ATOM 0 HG CYS A 53 8.118 0.210 -13.765 1.00 16.66 H new ATOM 819 N PRO A 54 6.942 -4.035 -16.648 1.00 16.66 N ATOM 820 CA PRO A 54 7.737 -4.822 -17.582 1.00 16.66 C ATOM 821 C PRO A 54 8.970 -4.043 -18.007 1.00 16.66 C ATOM 822 O PRO A 54 10.041 -4.613 -18.207 1.00 16.66 O ATOM 823 CB PRO A 54 6.736 -5.051 -18.682 1.00 16.66 C ATOM 824 CG PRO A 54 5.969 -3.791 -18.759 1.00 16.66 C ATOM 825 CD PRO A 54 5.777 -3.399 -17.311 1.00 16.66 C ATOM 0 HA PRO A 54 8.150 -5.755 -17.199 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.231 -5.272 -19.628 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.087 -5.897 -18.457 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.512 -3.025 -19.313 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.014 -3.934 -19.265 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.777 -2.317 -17.180 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.832 -3.768 -16.913 1.00 16.66 H new ATOM 833 N GLN A 55 8.821 -2.723 -18.083 1.00 16.66 N ATOM 834 CA GLN A 55 9.952 -1.872 -18.415 1.00 16.66 C ATOM 835 C GLN A 55 10.957 -1.904 -17.266 1.00 16.66 C ATOM 836 O GLN A 55 12.167 -1.900 -17.489 1.00 16.66 O ATOM 837 CB GLN A 55 9.496 -0.434 -18.667 1.00 16.66 C ATOM 838 CG GLN A 55 8.658 -0.381 -19.944 1.00 16.66 C ATOM 839 CD GLN A 55 8.268 1.062 -20.249 1.00 50.00 C ATOM 840 OE1 GLN A 55 7.999 1.839 -19.333 1.00 50.00 O ATOM 841 NE2 GLN A 55 8.224 1.468 -21.488 1.00 50.00 N ATOM 0 H GLN A 55 7.943 -2.229 -17.922 1.00 16.66 H new ATOM 0 HA GLN A 55 10.419 -2.245 -19.327 1.00 16.66 H new ATOM 0 HB2 GLN A 55 8.912 -0.073 -17.821 1.00 16.66 H new ATOM 0 HB3 GLN A 55 10.361 0.222 -18.760 1.00 16.66 H new ATOM 0 HG2 GLN A 55 9.223 -0.798 -20.778 1.00 16.66 H new ATOM 0 HG3 GLN A 55 7.763 -0.992 -19.828 1.00 16.66 H new ATOM 0 HE21 GLN A 55 8.448 0.822 -22.245 1.00 50.00 H new ATOM 0 HE22 GLN A 55 7.966 2.432 -21.700 1.00 50.00 H new ATOM 850 N CYS A 56 10.444 -1.955 -16.030 1.00 16.66 N ATOM 851 CA CYS A 56 11.319 -2.008 -14.863 1.00 16.66 C ATOM 852 C CYS A 56 11.938 -3.400 -14.741 1.00 16.66 C ATOM 853 O CYS A 56 12.989 -3.568 -14.124 1.00 16.66 O ATOM 854 CB CYS A 56 10.567 -1.672 -13.560 1.00 16.66 C ATOM 855 SG CYS A 56 8.861 -1.062 -13.882 1.00 16.66 S ATOM 0 H CYS A 56 9.446 -1.960 -15.819 1.00 16.66 H new ATOM 0 HA CYS A 56 12.098 -1.259 -15.006 1.00 16.66 H new ATOM 0 HB2 CYS A 56 10.521 -2.560 -12.929 1.00 16.66 H new ATOM 0 HB3 CYS A 56 11.123 -0.916 -13.006 1.00 16.66 H new ATOM 0 HG CYS A 56 8.787 -0.601 -15.095 1.00 16.66 H new ATOM 860 N GLN A 57 11.279 -4.396 -15.332 1.00 16.66 N ATOM 861 CA GLN A 57 11.779 -5.767 -15.275 1.00 16.66 C ATOM 862 C GLN A 57 13.239 -5.803 -15.704 1.00 16.66 C ATOM 863 O GLN A 57 14.053 -6.520 -15.122 1.00 16.66 O ATOM 864 CB GLN A 57 10.956 -6.667 -16.199 1.00 25.00 C ATOM 865 CG GLN A 57 11.317 -8.131 -15.946 1.00 25.00 C ATOM 866 CD GLN A 57 10.769 -9.005 -17.069 1.00 50.00 C ATOM 867 OE1 GLN A 57 11.538 -9.558 -17.856 1.00 50.00 O ATOM 868 NE2 GLN A 57 9.479 -9.155 -17.196 1.00 50.00 N ATOM 0 H GLN A 57 10.408 -4.281 -15.850 1.00 16.66 H new ATOM 0 HA GLN A 57 11.692 -6.129 -14.251 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.892 -6.509 -16.023 1.00 25.00 H new ATOM 0 HB3 GLN A 57 11.149 -6.409 -17.240 1.00 25.00 H new ATOM 0 HG2 GLN A 57 12.400 -8.242 -15.883 1.00 25.00 H new ATOM 0 HG3 GLN A 57 10.908 -8.455 -14.989 1.00 25.00 H new ATOM 0 HE21 GLN A 57 8.845 -8.695 -16.542 1.00 50.00 H new ATOM 0 HE22 GLN A 57 9.104 -9.732 -17.949 1.00 50.00 H new ATOM 877 N SER A 58 13.563 -5.012 -16.719 1.00 25.00 N ATOM 878 CA SER A 58 14.929 -4.943 -17.214 1.00 25.00 C ATOM 879 C SER A 58 15.756 -4.051 -16.299 1.00 25.00 C ATOM 880 O SER A 58 16.883 -3.686 -16.623 1.00 25.00 O ATOM 881 CB SER A 58 14.945 -4.381 -18.636 1.00 50.00 C ATOM 882 OG SER A 58 16.219 -4.621 -19.221 1.00 50.00 O ATOM 0 H SER A 58 12.901 -4.413 -17.212 1.00 25.00 H new ATOM 0 HA SER A 58 15.356 -5.946 -17.227 1.00 25.00 H new ATOM 0 HB2 SER A 58 14.163 -4.850 -19.234 1.00 50.00 H new ATOM 0 HB3 SER A 58 14.735 -3.312 -18.619 1.00 50.00 H new ATOM 0 HG SER A 58 16.917 -4.222 -18.660 1.00 50.00 H new ATOM 888 N THR A 59 15.175 -3.699 -15.157 1.00 50.00 N ATOM 889 CA THR A 59 15.844 -2.837 -14.190 1.00 50.00 C ATOM 890 C THR A 59 16.011 -1.433 -14.759 1.00 50.00 C ATOM 891 O THR A 59 17.129 -0.956 -14.956 1.00 50.00 O ATOM 892 CB THR A 59 17.213 -3.416 -13.816 1.00 50.00 C ATOM 893 OG1 THR A 59 18.160 -3.093 -14.824 1.00 50.00 O ATOM 894 CG2 THR A 59 17.106 -4.936 -13.675 1.00 50.00 C ATOM 0 H THR A 59 14.241 -3.998 -14.878 1.00 50.00 H new ATOM 0 HA THR A 59 15.228 -2.783 -13.292 1.00 50.00 H new ATOM 0 HB THR A 59 17.539 -2.989 -12.868 1.00 50.00 H new ATOM 0 HG1 THR A 59 17.716 -2.596 -15.543 1.00 50.00 H new ATOM 0 HG21 THR A 59 18.080 -5.346 -13.409 1.00 50.00 H new ATOM 0 HG22 THR A 59 16.385 -5.179 -12.895 1.00 50.00 H new ATOM 0 HG23 THR A 59 16.777 -5.367 -14.621 1.00 50.00 H new ATOM 902 N GLU A 60 14.879 -0.778 -15.010 1.00 50.00 N ATOM 903 CA GLU A 60 14.870 0.583 -15.550 1.00 50.00 C ATOM 904 C GLU A 60 16.090 0.862 -16.432 1.00 50.00 C ATOM 905 O GLU A 60 16.588 1.986 -16.469 1.00 50.00 O ATOM 906 CB GLU A 60 14.819 1.600 -14.405 1.00 50.00 C ATOM 907 CG GLU A 60 16.110 1.532 -13.580 1.00 50.00 C ATOM 908 CD GLU A 60 16.024 2.493 -12.399 1.00 50.00 C ATOM 909 OE1 GLU A 60 16.971 3.235 -12.196 1.00 50.00 O ATOM 910 OE2 GLU A 60 15.012 2.475 -11.716 1.00 50.00 O ATOM 0 H GLU A 60 13.951 -1.169 -14.848 1.00 50.00 H new ATOM 0 HA GLU A 60 13.981 0.679 -16.174 1.00 50.00 H new ATOM 0 HB2 GLU A 60 14.688 2.605 -14.807 1.00 50.00 H new ATOM 0 HB3 GLU A 60 13.959 1.397 -13.766 1.00 50.00 H new ATOM 0 HG2 GLU A 60 16.269 0.515 -13.221 1.00 50.00 H new ATOM 0 HG3 GLU A 60 16.965 1.787 -14.206 1.00 50.00 H new ATOM 918 N ASP A 61 16.559 -0.155 -17.149 1.00 50.00 N ATOM 919 CA ASP A 61 17.714 0.023 -18.029 1.00 50.00 C ATOM 920 C ASP A 61 17.452 1.139 -19.036 1.00 50.00 C ATOM 921 O ASP A 61 18.353 1.907 -19.375 1.00 50.00 O ATOM 922 CB ASP A 61 18.023 -1.277 -18.775 1.00 50.00 C ATOM 923 CG ASP A 61 18.628 -2.296 -17.818 1.00 50.00 C ATOM 924 OD1 ASP A 61 18.953 -1.914 -16.706 1.00 50.00 O ATOM 925 OD2 ASP A 61 18.758 -3.443 -18.212 1.00 50.00 O ATOM 0 H ASP A 61 16.167 -1.096 -17.141 1.00 50.00 H new ATOM 0 HA ASP A 61 18.571 0.294 -17.413 1.00 50.00 H new ATOM 0 HB2 ASP A 61 17.111 -1.678 -19.217 1.00 50.00 H new ATOM 0 HB3 ASP A 61 18.714 -1.080 -19.594 1.00 50.00 H new ATOM 931 N ALA A 62 16.214 1.223 -19.513 1.00 50.00 N ATOM 932 CA ALA A 62 15.842 2.250 -20.482 1.00 50.00 C ATOM 933 C ALA A 62 15.246 3.463 -19.774 1.00 50.00 C ATOM 934 O ALA A 62 14.798 4.365 -20.464 1.00 0.00 O ATOM 935 CB ALA A 62 14.825 1.686 -21.476 1.00 50.00 C ATOM 936 OXT ALA A 62 15.246 3.471 -18.555 1.00 0.00 O ATOM 0 H ALA A 62 15.455 0.596 -19.247 1.00 50.00 H new ATOM 0 HA ALA A 62 16.739 2.560 -21.018 1.00 50.00 H new ATOM 0 HB1 ALA A 62 14.553 2.458 -22.195 1.00 50.00 H new ATOM 0 HB2 ALA A 62 15.263 0.838 -22.002 1.00 50.00 H new ATOM 0 HB3 ALA A 62 13.934 1.360 -20.939 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 3.991 -3.161 -5.395 1.00 0.00 N ATOM 944 CA ALA B 1 2.831 -3.704 -6.155 1.00 0.00 C ATOM 945 C ALA B 1 1.973 -2.549 -6.662 1.00 0.00 C ATOM 946 O ALA B 1 1.607 -2.505 -7.836 1.00 0.00 O ATOM 947 CB ALA B 1 2.003 -4.607 -5.236 1.00 0.00 C ATOM 0 H1 ALA B 1 4.614 -3.943 -5.106 1.00 0.00 H new ATOM 0 H2 ALA B 1 4.522 -2.500 -5.997 1.00 0.00 H new ATOM 0 H3 ALA B 1 3.649 -2.661 -4.550 1.00 0.00 H new ATOM 0 HA ALA B 1 3.186 -4.286 -7.006 1.00 0.00 H new ATOM 0 HB1 ALA B 1 1.153 -5.007 -5.789 1.00 0.00 H new ATOM 0 HB2 ALA B 1 2.623 -5.430 -4.879 1.00 0.00 H new ATOM 0 HB3 ALA B 1 1.643 -4.028 -4.385 1.00 0.00 H new ATOM 954 N ARG B 2 1.658 -1.618 -5.765 1.00 0.00 N ATOM 955 CA ARG B 2 0.838 -0.461 -6.117 1.00 0.00 C ATOM 956 C ARG B 2 -0.184 -0.810 -7.187 1.00 0.00 C ATOM 957 O ARG B 2 -0.304 -0.106 -8.191 1.00 0.00 O ATOM 958 CB ARG B 2 1.712 0.678 -6.638 1.00 0.00 C ATOM 959 CG ARG B 2 2.598 1.214 -5.516 1.00 0.00 C ATOM 960 CD ARG B 2 3.310 2.471 -6.011 1.00 0.00 C ATOM 961 NE ARG B 2 3.906 2.222 -7.316 1.00 0.00 N ATOM 962 CZ ARG B 2 4.892 1.349 -7.465 1.00 0.00 C ATOM 963 NH1 ARG B 2 5.381 0.727 -6.427 1.00 0.00 N ATOM 964 NH2 ARG B 2 5.377 1.119 -8.650 1.00 0.00 N ATOM 0 H ARG B 2 1.957 -1.642 -4.790 1.00 0.00 H new ATOM 0 HA ARG B 2 0.318 -0.150 -5.211 1.00 0.00 H new ATOM 0 HB2 ARG B 2 2.330 0.324 -7.463 1.00 0.00 H new ATOM 0 HB3 ARG B 2 1.084 1.478 -7.030 1.00 0.00 H new ATOM 0 HG2 ARG B 2 1.996 1.442 -4.636 1.00 0.00 H new ATOM 0 HG3 ARG B 2 3.326 0.460 -5.217 1.00 0.00 H new ATOM 0 HD2 ARG B 2 2.603 3.298 -6.076 1.00 0.00 H new ATOM 0 HD3 ARG B 2 4.081 2.766 -5.300 1.00 0.00 H new ATOM 0 HE ARG B 2 3.558 2.729 -8.130 1.00 0.00 H new ATOM 0 HH11 ARG B 2 5.004 0.912 -5.497 1.00 0.00 H new ATOM 0 HH12 ARG B 2 6.140 0.056 -6.545 1.00 0.00 H new ATOM 0 HH21 ARG B 2 4.998 1.610 -9.460 1.00 0.00 H new ATOM 0 HH22 ARG B 2 6.136 0.448 -8.769 1.00 0.00 H new ATOM 977 N THR B 3 -0.930 -1.886 -6.976 1.00 0.00 N ATOM 978 CA THR B 3 -1.935 -2.276 -7.947 1.00 0.00 C ATOM 979 C THR B 3 -2.970 -1.167 -8.066 1.00 0.00 C ATOM 980 O THR B 3 -3.429 -0.621 -7.063 1.00 0.00 O ATOM 981 CB THR B 3 -2.633 -3.563 -7.510 1.00 0.00 C ATOM 982 OG1 THR B 3 -1.656 -4.551 -7.210 1.00 0.00 O ATOM 983 CG2 THR B 3 -3.542 -4.060 -8.638 1.00 0.00 C ATOM 0 H THR B 3 -0.859 -2.491 -6.158 1.00 0.00 H new ATOM 0 HA THR B 3 -1.448 -2.446 -8.907 1.00 0.00 H new ATOM 0 HB THR B 3 -3.235 -3.369 -6.622 1.00 0.00 H new ATOM 0 HG1 THR B 3 -2.062 -5.259 -6.667 1.00 0.00 H new ATOM 0 HG21 THR B 3 -4.040 -4.978 -8.326 1.00 0.00 H new ATOM 0 HG22 THR B 3 -4.290 -3.300 -8.864 1.00 0.00 H new ATOM 0 HG23 THR B 3 -2.944 -4.256 -9.528 1.00 0.00 H new HETATM 991 N M3L B 4 -3.328 -0.838 -9.296 1.00 0.00 N HETATM 992 CA M3L B 4 -4.305 0.212 -9.548 1.00 0.00 C HETATM 993 CB M3L B 4 -3.680 1.246 -10.497 1.00 0.00 C HETATM 994 CG M3L B 4 -3.838 2.657 -9.942 1.00 0.00 C HETATM 995 CD M3L B 4 -3.205 3.664 -10.912 1.00 0.00 C HETATM 996 CE M3L B 4 -4.239 4.099 -11.965 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.596 4.893 -13.077 1.00 0.00 N HETATM 998 C M3L B 4 -5.568 -0.401 -10.163 1.00 0.00 C HETATM 999 O M3L B 4 -5.647 -0.596 -11.377 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -2.492 5.740 -12.565 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -4.596 5.772 -13.698 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -3.105 3.972 -14.129 1.00 0.00 C HETATM 0 HM33 M3L B 4 -2.371 3.290 -13.701 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -3.941 3.400 -14.531 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -2.642 4.548 -14.930 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -5.407 5.169 -14.106 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -4.994 6.456 -12.949 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -4.130 6.344 -14.500 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -2.882 6.436 -11.823 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -1.732 5.108 -12.106 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -2.050 6.299 -13.390 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -4.894 2.887 -9.800 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -3.362 2.730 -8.964 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -4.728 3.219 -12.381 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -5.014 4.699 -11.489 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -2.845 4.534 -10.363 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -2.341 3.216 -11.402 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -2.623 1.023 -10.639 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -4.154 1.181 -11.476 1.00 0.00 H new HETATM 0 HA M3L B 4 -4.584 0.705 -8.617 1.00 0.00 H new ATOM 1022 N GLN B 5 -6.542 -0.729 -9.312 1.00 0.00 N ATOM 1023 CA GLN B 5 -7.786 -1.349 -9.775 1.00 0.00 C ATOM 1024 C GLN B 5 -8.893 -0.313 -9.954 1.00 0.00 C ATOM 1025 O GLN B 5 -8.801 0.807 -9.453 1.00 0.00 O ATOM 1026 CB GLN B 5 -8.253 -2.404 -8.767 1.00 0.00 C ATOM 1027 CG GLN B 5 -7.050 -3.192 -8.240 1.00 0.00 C ATOM 1028 CD GLN B 5 -6.458 -2.487 -7.024 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -6.817 -1.347 -6.732 1.00 0.00 O ATOM 1030 NE2 GLN B 5 -5.570 -3.101 -6.292 1.00 0.00 N ATOM 0 H GLN B 5 -6.495 -0.577 -8.304 1.00 0.00 H new ATOM 0 HA GLN B 5 -7.582 -1.814 -10.740 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -8.774 -1.923 -7.939 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -8.964 -3.082 -9.240 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -7.356 -4.203 -7.971 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -6.295 -3.284 -9.021 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -5.274 -4.046 -6.536 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -5.172 -2.636 -5.476 1.00 0.00 H new ATOM 1039 N THR B 6 -9.943 -0.710 -10.671 1.00 0.00 N ATOM 1040 CA THR B 6 -11.078 0.174 -10.913 1.00 0.00 C ATOM 1041 C THR B 6 -12.096 0.058 -9.783 1.00 0.00 C ATOM 1042 O THR B 6 -13.060 -0.701 -9.876 1.00 0.00 O ATOM 1043 CB THR B 6 -11.747 -0.194 -12.240 1.00 0.00 C ATOM 1044 OG1 THR B 6 -13.080 0.298 -12.248 1.00 0.00 O ATOM 1045 CG2 THR B 6 -11.763 -1.716 -12.401 1.00 0.00 C ATOM 0 H THR B 6 -10.030 -1.635 -11.092 1.00 0.00 H new ATOM 0 HA THR B 6 -10.715 1.201 -10.957 1.00 0.00 H new ATOM 0 HB THR B 6 -11.189 0.251 -13.064 1.00 0.00 H new ATOM 0 HG1 THR B 6 -13.618 -0.206 -11.602 1.00 0.00 H new ATOM 0 HG21 THR B 6 -12.239 -1.977 -13.346 1.00 0.00 H new ATOM 0 HG22 THR B 6 -10.740 -2.093 -12.394 1.00 0.00 H new ATOM 0 HG23 THR B 6 -12.321 -2.163 -11.578 1.00 0.00 H new ATOM 1053 N ALA B 7 -11.875 0.819 -8.715 1.00 0.00 N ATOM 1054 CA ALA B 7 -12.779 0.801 -7.569 1.00 0.00 C ATOM 1055 C ALA B 7 -12.733 2.142 -6.845 1.00 0.00 C ATOM 1056 O ALA B 7 -12.173 2.253 -5.755 1.00 0.00 O ATOM 1057 CB ALA B 7 -12.382 -0.319 -6.605 1.00 0.00 C ATOM 0 H ALA B 7 -11.082 1.453 -8.619 1.00 0.00 H new ATOM 0 HA ALA B 7 -13.793 0.623 -7.926 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -13.062 -0.324 -5.753 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -12.437 -1.278 -7.119 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -11.363 -0.153 -6.255 1.00 0.00 H new ATOM 1063 N ARG B 8 -13.316 3.160 -7.470 1.00 0.00 N ATOM 1064 CA ARG B 8 -13.331 4.499 -6.890 1.00 0.00 C ATOM 1065 C ARG B 8 -14.534 5.288 -7.396 1.00 0.00 C ATOM 1066 O ARG B 8 -15.379 4.756 -8.117 1.00 0.00 O ATOM 1067 CB ARG B 8 -12.042 5.237 -7.254 1.00 0.00 C ATOM 1068 CG ARG B 8 -11.957 5.396 -8.774 1.00 0.00 C ATOM 1069 CD ARG B 8 -10.595 5.986 -9.155 1.00 0.00 C ATOM 1070 NE ARG B 8 -9.537 4.998 -8.953 1.00 0.00 N ATOM 1071 CZ ARG B 8 -8.823 4.964 -7.829 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -9.066 5.814 -6.870 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -7.879 4.075 -7.686 1.00 0.00 N ATOM 0 H ARG B 8 -13.782 3.085 -8.374 1.00 0.00 H new ATOM 0 HA ARG B 8 -13.403 4.407 -5.806 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -12.022 6.215 -6.774 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.178 4.684 -6.887 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -12.094 4.429 -9.259 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -12.758 6.046 -9.127 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -10.609 6.306 -10.197 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -10.394 6.872 -8.553 1.00 0.00 H new ATOM 0 HE ARG B 8 -9.341 4.320 -9.689 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.805 6.508 -6.979 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.517 5.784 -6.011 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -7.689 3.408 -8.434 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -7.331 4.047 -6.826 1.00 0.00 H new ATOM 1086 N LYS B 9 -14.602 6.557 -7.013 1.00 0.00 N ATOM 1087 CA LYS B 9 -15.706 7.413 -7.431 1.00 0.00 C ATOM 1088 C LYS B 9 -15.994 7.217 -8.918 1.00 0.00 C ATOM 1089 O LYS B 9 -15.075 7.163 -9.735 1.00 0.00 O ATOM 1090 CB LYS B 9 -15.348 8.880 -7.168 1.00 0.00 C ATOM 1091 CG LYS B 9 -16.575 9.775 -7.397 1.00 0.00 C ATOM 1092 CD LYS B 9 -17.476 9.752 -6.159 1.00 0.00 C ATOM 1093 CE LYS B 9 -18.636 10.735 -6.346 1.00 0.00 C ATOM 1094 NZ LYS B 9 -19.713 10.085 -7.148 1.00 0.00 N ATOM 0 H LYS B 9 -13.911 7.014 -6.418 1.00 0.00 H new ATOM 0 HA LYS B 9 -16.595 7.145 -6.860 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -14.990 8.997 -6.145 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -14.536 9.188 -7.827 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -16.257 10.796 -7.607 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -17.131 9.429 -8.268 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -17.862 8.746 -5.997 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -16.900 10.019 -5.273 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -19.026 11.043 -5.376 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -18.286 11.636 -6.850 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -20.501 10.751 -7.276 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -19.336 9.812 -8.078 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -20.053 9.238 -6.650 1.00 0.00 H new ATOM 1107 N SER B 10 -17.276 7.104 -9.257 1.00 0.00 N ATOM 1108 CA SER B 10 -17.682 6.907 -10.647 1.00 0.00 C ATOM 1109 C SER B 10 -18.556 8.063 -11.122 1.00 0.00 C ATOM 1110 O SER B 10 -19.349 8.611 -10.355 1.00 0.00 O ATOM 1111 CB SER B 10 -18.455 5.595 -10.781 1.00 0.00 C ATOM 1112 OG SER B 10 -18.760 5.366 -12.151 1.00 0.00 O ATOM 0 H SER B 10 -18.048 7.145 -8.592 1.00 0.00 H new ATOM 0 HA SER B 10 -16.785 6.868 -11.265 1.00 0.00 H new ATOM 0 HB2 SER B 10 -17.864 4.769 -10.385 1.00 0.00 H new ATOM 0 HB3 SER B 10 -19.373 5.639 -10.195 1.00 0.00 H new ATOM 0 HG SER B 10 -19.254 4.524 -12.240 1.00 0.00 H new ATOM 1118 N THR B 11 -18.405 8.428 -12.392 1.00 0.00 N ATOM 1119 CA THR B 11 -19.181 9.520 -12.973 1.00 0.00 C ATOM 1120 C THR B 11 -20.032 9.009 -14.132 1.00 0.00 C ATOM 1121 O THR B 11 -19.612 8.124 -14.877 1.00 0.00 O ATOM 1122 CB THR B 11 -18.243 10.621 -13.470 1.00 0.00 C ATOM 1123 OG1 THR B 11 -17.419 11.061 -12.399 1.00 0.00 O ATOM 1124 CG2 THR B 11 -19.063 11.799 -14.003 1.00 0.00 C ATOM 0 H THR B 11 -17.753 7.984 -13.038 1.00 0.00 H new ATOM 0 HA THR B 11 -19.838 9.926 -12.204 1.00 0.00 H new ATOM 0 HB THR B 11 -17.618 10.227 -14.272 1.00 0.00 H new ATOM 0 HG1 THR B 11 -16.817 11.765 -12.718 1.00 0.00 H new ATOM 0 HG21 THR B 11 -18.390 12.581 -14.356 1.00 0.00 H new ATOM 0 HG22 THR B 11 -19.691 11.462 -14.827 1.00 0.00 H new ATOM 0 HG23 THR B 11 -19.692 12.195 -13.206 1.00 0.00 H new ATOM 1132 N GLY B 12 -21.228 9.567 -14.273 1.00 0.00 N ATOM 1133 CA GLY B 12 -22.129 9.152 -15.342 1.00 0.00 C ATOM 1134 C GLY B 12 -22.684 7.758 -15.068 1.00 0.00 C ATOM 1135 O GLY B 12 -23.274 7.512 -14.017 1.00 0.00 O ATOM 0 H GLY B 12 -21.595 10.301 -13.667 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -22.949 9.865 -15.430 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -21.598 9.157 -16.294 1.00 0.00 H new ATOM 1139 N GLY B 13 -22.489 6.847 -16.018 1.00 0.00 N ATOM 1140 CA GLY B 13 -22.974 5.478 -15.863 1.00 0.00 C ATOM 1141 C GLY B 13 -21.929 4.474 -16.336 1.00 0.00 C ATOM 1142 O GLY B 13 -21.012 4.821 -17.081 1.00 0.00 O ATOM 0 H GLY B 13 -22.003 7.029 -16.896 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -23.217 5.290 -14.817 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -23.894 5.347 -16.433 1.00 0.00 H new ATOM 1146 N LYS B 14 -22.075 3.226 -15.900 1.00 0.00 N ATOM 1147 CA LYS B 14 -21.141 2.175 -16.287 1.00 0.00 C ATOM 1148 C LYS B 14 -21.646 1.437 -17.522 1.00 0.00 C ATOM 1149 O LYS B 14 -22.846 1.212 -17.675 1.00 0.00 O ATOM 1150 CB LYS B 14 -20.958 1.186 -15.131 1.00 0.00 C ATOM 1151 CG LYS B 14 -22.268 0.435 -14.879 1.00 0.00 C ATOM 1152 CD LYS B 14 -22.114 -0.457 -13.644 1.00 0.00 C ATOM 1153 CE LYS B 14 -23.325 -1.391 -13.517 1.00 0.00 C ATOM 1154 NZ LYS B 14 -22.924 -2.621 -12.780 1.00 0.00 N ATOM 0 H LYS B 14 -22.827 2.920 -15.282 1.00 0.00 H new ATOM 0 HA LYS B 14 -20.182 2.635 -16.523 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -20.163 0.479 -15.367 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -20.654 1.718 -14.230 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -23.083 1.143 -14.730 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -22.526 -0.170 -15.748 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -21.198 -1.044 -13.721 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -22.024 0.159 -12.749 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -24.135 -0.886 -12.990 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -23.702 -1.653 -14.506 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -23.743 -3.256 -12.693 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -22.165 -3.105 -13.300 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -22.584 -2.362 -11.832 1.00 0.00 H new ATOM 1167 N ALA B 15 -20.723 1.062 -18.402 1.00 0.00 N ATOM 1168 CA ALA B 15 -21.089 0.352 -19.621 1.00 0.00 C ATOM 1169 C ALA B 15 -22.196 1.093 -20.362 1.00 0.00 C ATOM 1170 O ALA B 15 -22.131 2.309 -20.419 1.00 0.00 O ATOM 1171 CB ALA B 15 -21.560 -1.064 -19.279 1.00 0.00 C ATOM 1172 OXT ALA B 15 -23.094 0.433 -20.860 1.00 0.00 O ATOM 0 H ALA B 15 -19.724 1.236 -18.295 1.00 0.00 H new ATOM 0 HA ALA B 15 -20.211 0.298 -20.265 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -21.832 -1.588 -20.195 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -20.757 -1.603 -18.777 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -22.427 -1.010 -18.621 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 8.513 -1.155 -12.698 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 -0.088 -0.398 -22.398 1.00 0.00 ZN