USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, rem=0, adj=26 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 -6:sc= -62.2! USER MOD Set 1.2: A 31 ASN : amide:sc= -6.44! C(o=-1.6e+02!,f=-1.7e+02!) USER MOD Set 1.3: A 33 TYR OH : rot 56:sc= -6.14! USER MOD Set 1.4: A 53 CYS SG : rot 3:sc= -44.4! USER MOD Set 1.5: A 56 CYS SG : rot -56:sc= -45.2! USER MOD Set 2.1: A 15 THR OG1 : rot -160:sc= -0.353 USER MOD Set 2.2: A 21 LYS NZ :NH3+ -119:sc= -1.33 (180deg=-1.19!) USER MOD Set 2.3: A 34 HIS : no HD1:sc= -13.7! C(o=-15!,f=-28!) USER MOD Set 3.1: A 11 CYS SG : rot 174:sc= -41.5! USER MOD Set 3.2: A 13 CYS SG : rot 119:sc= -39.9! USER MOD Set 3.3: A 37 CYS SG : rot -127:sc= -39.6! USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.153 (180deg=0) 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 23 TYR OH : rot 180:sc= -0.615 USER MOD Single : A 30 GLN : amide:sc= 0.00238 X(o=0.0024,f=0) USER MOD Single : A 42 GLN : amide:sc= -3.35! K(o=-3.4!,f=-0.53) USER MOD Single : A 43 SER OG : rot -22:sc= -0.89 USER MOD Single : A 51 TYR OH : rot -39:sc= -1.61! USER MOD Single : A 55 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -47:sc= 0.527 USER MOD Single : B 1 ALA N :NH3+ 176:sc= -4.87! (180deg=-5.41!) USER MOD Single : B 3 THR OG1 : rot 150:sc= -0.984 USER MOD Single : B 5 GLN : amide:sc= -1.49 K(o=-1.5,f=0) USER MOD Single : B 6 THR OG1 : rot 180:sc= 0 USER MOD Single : B 9 LYS NZ :NH3+ -163:sc= -0.0159 (180deg=-0.437) USER MOD Single : B 10 SER OG : rot -48:sc= 1.23 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 4.295 22.160 -34.018 1.00 0.00 N ATOM 2 CA GLY A 1 3.822 23.504 -33.580 1.00 0.00 C ATOM 3 C GLY A 1 4.400 23.822 -32.205 1.00 0.00 C ATOM 4 O GLY A 1 5.211 23.066 -31.672 1.00 0.00 O ATOM 0 H1 GLY A 1 4.873 22.258 -34.877 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.867 21.730 -33.263 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.475 21.552 -34.220 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.130 24.262 -34.300 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.733 23.524 -33.542 1.00 0.00 H new ATOM 9 N PRO A 2 3.998 24.924 -31.628 1.00 0.00 N ATOM 10 CA PRO A 2 4.485 25.352 -30.284 1.00 0.00 C ATOM 11 C PRO A 2 4.269 24.269 -29.227 1.00 0.00 C ATOM 12 O PRO A 2 3.195 23.677 -29.145 1.00 0.00 O ATOM 13 CB PRO A 2 3.651 26.602 -29.968 1.00 0.00 C ATOM 14 CG PRO A 2 3.171 27.106 -31.291 1.00 0.00 C ATOM 15 CD PRO A 2 3.038 25.882 -32.196 1.00 0.00 C ATOM 0 HA PRO A 2 5.558 25.544 -30.280 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.814 26.360 -29.313 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.250 27.354 -29.455 1.00 0.00 H new ATOM 0 HG2 PRO A 2 2.215 27.618 -31.188 1.00 0.00 H new ATOM 0 HG3 PRO A 2 3.874 27.825 -31.711 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.023 25.485 -32.187 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.277 26.122 -33.232 1.00 0.00 H new ATOM 23 N LEU A 3 5.300 24.021 -28.423 1.00 0.00 N ATOM 24 CA LEU A 3 5.217 23.009 -27.372 1.00 0.00 C ATOM 25 C LEU A 3 5.217 23.666 -25.996 1.00 0.00 C ATOM 26 O LEU A 3 5.960 24.618 -25.754 1.00 0.00 O ATOM 27 CB LEU A 3 6.406 22.052 -27.479 1.00 0.00 C ATOM 28 CG LEU A 3 6.500 21.501 -28.906 1.00 0.00 C ATOM 29 CD1 LEU A 3 7.655 20.501 -28.988 1.00 0.00 C ATOM 30 CD2 LEU A 3 5.189 20.798 -29.277 1.00 0.00 C ATOM 0 H LEU A 3 6.197 24.503 -28.478 1.00 0.00 H new ATOM 0 HA LEU A 3 4.287 22.454 -27.498 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.328 22.572 -27.218 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.290 21.233 -26.770 1.00 0.00 H new ATOM 0 HG LEU A 3 6.676 22.323 -29.600 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.724 20.107 -30.002 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.588 21.001 -28.728 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.477 19.681 -28.292 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.260 20.408 -30.292 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.008 19.976 -28.584 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.365 21.510 -29.219 1.00 0.00 H new ATOM 42 N GLY A 4 4.385 23.152 -25.094 1.00 50.00 N ATOM 43 CA GLY A 4 4.306 23.699 -23.743 1.00 50.00 C ATOM 44 C GLY A 4 5.210 22.922 -22.793 1.00 50.00 C ATOM 45 O GLY A 4 6.325 23.348 -22.494 1.00 50.00 O ATOM 0 H GLY A 4 3.761 22.365 -25.272 1.00 50.00 H new ATOM 0 HA2 GLY A 4 4.598 24.749 -23.753 1.00 50.00 H new ATOM 0 HA3 GLY A 4 3.276 23.658 -23.388 1.00 50.00 H new ATOM 49 N SER A 5 4.723 21.775 -22.325 1.00 50.00 N ATOM 50 CA SER A 5 5.496 20.936 -21.410 1.00 50.00 C ATOM 51 C SER A 5 5.524 19.494 -21.906 1.00 50.00 C ATOM 52 O SER A 5 4.541 19.000 -22.458 1.00 50.00 O ATOM 53 CB SER A 5 4.879 20.984 -20.013 1.00 50.00 C ATOM 54 OG SER A 5 4.844 22.332 -19.560 1.00 50.00 O ATOM 0 H SER A 5 3.802 21.406 -22.562 1.00 50.00 H new ATOM 0 HA SER A 5 6.517 21.316 -21.369 1.00 50.00 H new ATOM 0 HB2 SER A 5 3.871 20.569 -20.034 1.00 50.00 H new ATOM 0 HB3 SER A 5 5.462 20.372 -19.324 1.00 50.00 H new ATOM 0 HG SER A 5 4.447 22.366 -18.665 1.00 50.00 H new ATOM 60 N ASP A 6 6.652 18.820 -21.700 1.00 50.00 N ATOM 61 CA ASP A 6 6.786 17.431 -22.127 1.00 50.00 C ATOM 62 C ASP A 6 6.319 16.486 -21.023 1.00 50.00 C ATOM 63 O ASP A 6 6.968 16.362 -19.985 1.00 50.00 O ATOM 64 CB ASP A 6 8.246 17.130 -22.474 1.00 50.00 C ATOM 65 CG ASP A 6 8.370 15.713 -23.024 1.00 50.00 C ATOM 66 OD1 ASP A 6 8.150 15.539 -24.212 1.00 50.00 O ATOM 67 OD2 ASP A 6 8.683 14.824 -22.250 1.00 50.00 O ATOM 0 H ASP A 6 7.478 19.208 -21.245 1.00 50.00 H new ATOM 0 HA ASP A 6 6.164 17.279 -23.009 1.00 50.00 H new ATOM 0 HB2 ASP A 6 8.609 17.848 -23.210 1.00 50.00 H new ATOM 0 HB3 ASP A 6 8.869 17.240 -21.587 1.00 50.00 H new ATOM 73 N THR A 7 5.189 15.822 -21.258 1.00 50.00 N ATOM 74 CA THR A 7 4.640 14.889 -20.276 1.00 50.00 C ATOM 75 C THR A 7 4.297 13.557 -20.932 1.00 50.00 C ATOM 76 O THR A 7 4.259 13.446 -22.157 1.00 50.00 O ATOM 77 CB THR A 7 3.382 15.474 -19.632 1.00 50.00 C ATOM 78 OG1 THR A 7 2.336 15.518 -20.593 1.00 50.00 O ATOM 79 CG2 THR A 7 3.673 16.887 -19.124 1.00 50.00 C ATOM 0 H THR A 7 4.639 15.911 -22.113 1.00 50.00 H new ATOM 0 HA THR A 7 5.397 14.724 -19.509 1.00 50.00 H new ATOM 0 HB THR A 7 3.079 14.847 -18.794 1.00 50.00 H new ATOM 0 HG1 THR A 7 1.529 15.891 -20.181 1.00 50.00 H new ATOM 0 HG21 THR A 7 2.775 17.301 -18.666 1.00 50.00 H new ATOM 0 HG22 THR A 7 4.473 16.850 -18.385 1.00 50.00 H new ATOM 0 HG23 THR A 7 3.978 17.518 -19.959 1.00 50.00 H new ATOM 87 N LYS A 8 4.044 12.551 -20.102 1.00 25.00 N ATOM 88 CA LYS A 8 3.697 11.222 -20.596 1.00 25.00 C ATOM 89 C LYS A 8 2.429 10.718 -19.919 1.00 25.00 C ATOM 90 O LYS A 8 1.858 11.392 -19.061 1.00 25.00 O ATOM 91 CB LYS A 8 4.842 10.242 -20.326 1.00 50.00 C ATOM 92 CG LYS A 8 5.464 10.546 -18.957 1.00 50.00 C ATOM 93 CD LYS A 8 6.124 9.282 -18.392 1.00 50.00 C ATOM 94 CE LYS A 8 5.079 8.449 -17.647 1.00 50.00 C ATOM 95 NZ LYS A 8 5.723 7.223 -17.093 1.00 50.00 N ATOM 0 H LYS A 8 4.072 12.629 -19.085 1.00 25.00 H new ATOM 0 HA LYS A 8 3.526 11.290 -21.670 1.00 25.00 H new ATOM 0 HB2 LYS A 8 4.471 9.217 -20.349 1.00 50.00 H new ATOM 0 HB3 LYS A 8 5.598 10.325 -21.107 1.00 50.00 H new ATOM 0 HG2 LYS A 8 6.203 11.341 -19.052 1.00 50.00 H new ATOM 0 HG3 LYS A 8 4.697 10.904 -18.271 1.00 50.00 H new ATOM 0 HD2 LYS A 8 6.563 8.696 -19.200 1.00 50.00 H new ATOM 0 HD3 LYS A 8 6.936 9.554 -17.718 1.00 50.00 H new ATOM 0 HE2 LYS A 8 4.637 9.036 -16.842 1.00 50.00 H new ATOM 0 HE3 LYS A 8 4.269 8.174 -18.322 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 5.013 6.657 -16.587 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 6.125 6.660 -17.870 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 6.481 7.496 -16.436 1.00 50.00 H new ATOM 108 N LEU A 9 1.998 9.525 -20.313 1.00 16.66 N ATOM 109 CA LEU A 9 0.796 8.918 -19.748 1.00 16.66 C ATOM 110 C LEU A 9 1.118 7.555 -19.130 1.00 16.66 C ATOM 111 O LEU A 9 2.283 7.166 -19.046 1.00 16.66 O ATOM 112 CB LEU A 9 -0.303 8.810 -20.821 1.00 25.00 C ATOM 113 CG LEU A 9 0.039 7.752 -21.884 1.00 25.00 C ATOM 114 CD1 LEU A 9 1.507 7.868 -22.309 1.00 50.00 C ATOM 115 CD2 LEU A 9 -0.222 6.350 -21.328 1.00 50.00 C ATOM 0 H LEU A 9 2.463 8.958 -21.022 1.00 16.66 H new ATOM 0 HA LEU A 9 0.421 9.558 -18.949 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -1.251 8.555 -20.346 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -0.438 9.779 -21.302 1.00 25.00 H new ATOM 0 HG LEU A 9 -0.594 7.923 -22.755 1.00 25.00 H new ATOM 0 HD11 LEU A 9 1.729 7.111 -23.061 1.00 50.00 H new ATOM 0 HD12 LEU A 9 1.688 8.859 -22.727 1.00 50.00 H new ATOM 0 HD13 LEU A 9 2.150 7.717 -21.442 1.00 50.00 H new ATOM 0 HD21 LEU A 9 0.023 5.606 -22.087 1.00 50.00 H new ATOM 0 HD22 LEU A 9 0.398 6.187 -20.447 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -1.273 6.257 -21.054 1.00 50.00 H new ATOM 127 N TYR A 10 0.087 6.850 -18.666 1.00 25.00 N ATOM 128 CA TYR A 10 0.263 5.556 -18.019 1.00 25.00 C ATOM 129 C TYR A 10 0.760 4.468 -18.983 1.00 25.00 C ATOM 130 O TYR A 10 1.919 4.473 -19.395 1.00 25.00 O ATOM 131 CB TYR A 10 -1.085 5.176 -17.416 1.00 25.00 C ATOM 132 CG TYR A 10 -1.656 6.399 -16.719 1.00 25.00 C ATOM 133 CD1 TYR A 10 -0.869 7.135 -15.818 1.00 25.00 C ATOM 134 CD2 TYR A 10 -2.970 6.797 -16.968 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.395 8.254 -15.174 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.486 7.923 -16.322 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.703 8.651 -15.427 1.00 25.00 C ATOM 138 OH TYR A 10 -3.224 9.758 -14.792 1.00 25.00 O ATOM 0 H TYR A 10 -0.883 7.158 -18.728 1.00 25.00 H new ATOM 0 HA TYR A 10 1.035 5.635 -17.253 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.765 4.830 -18.194 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.967 4.356 -16.708 1.00 25.00 H new ATOM 0 HD1 TYR A 10 0.149 6.832 -15.623 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.585 6.237 -17.657 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -0.786 8.813 -14.478 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.502 8.233 -16.518 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.150 9.897 -15.083 1.00 25.00 H new ATOM 148 N CYS A 11 -0.115 3.518 -19.297 1.00 16.66 N ATOM 149 CA CYS A 11 0.227 2.394 -20.160 1.00 16.66 C ATOM 150 C CYS A 11 1.172 2.773 -21.280 1.00 16.66 C ATOM 151 O CYS A 11 0.987 3.761 -21.990 1.00 16.66 O ATOM 152 CB CYS A 11 -1.040 1.784 -20.786 1.00 16.66 C ATOM 153 SG CYS A 11 -0.582 0.401 -21.907 1.00 16.66 S ATOM 0 H CYS A 11 -1.078 3.506 -18.961 1.00 16.66 H new ATOM 0 HA CYS A 11 0.729 1.670 -19.518 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.706 1.423 -20.002 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.586 2.547 -21.341 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.660 -0.191 -22.328 1.00 16.66 H new ATOM 158 N ILE A 12 2.171 1.918 -21.435 1.00 16.66 N ATOM 159 CA ILE A 12 3.169 2.054 -22.472 1.00 16.66 C ATOM 160 C ILE A 12 2.459 2.014 -23.817 1.00 16.66 C ATOM 161 O ILE A 12 3.050 2.218 -24.877 1.00 16.66 O ATOM 162 CB ILE A 12 4.144 0.873 -22.330 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.484 -0.403 -22.884 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.455 0.666 -20.838 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.398 -1.613 -22.669 1.00 50.00 C ATOM 0 H ILE A 12 2.309 1.104 -20.836 1.00 16.66 H new ATOM 0 HA ILE A 12 3.721 2.991 -22.394 1.00 16.66 H new ATOM 0 HB ILE A 12 5.061 1.081 -22.882 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.527 -0.569 -22.389 1.00 50.00 H new ATOM 0 HG13 ILE A 12 3.276 -0.281 -23.947 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.146 -0.169 -20.723 1.00 50.00 H new ATOM 0 HG22 ILE A 12 4.908 1.570 -20.432 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.532 0.450 -20.300 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.917 -2.507 -23.066 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.344 -1.450 -23.185 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.584 -1.744 -21.603 1.00 50.00 H new ATOM 177 N CYS A 13 1.170 1.715 -23.727 1.00 16.66 N ATOM 178 CA CYS A 13 0.294 1.593 -24.883 1.00 16.66 C ATOM 179 C CYS A 13 -0.404 2.921 -25.196 1.00 16.66 C ATOM 180 O CYS A 13 -1.476 2.943 -25.799 1.00 16.66 O ATOM 181 CB CYS A 13 -0.745 0.506 -24.577 1.00 16.66 C ATOM 182 SG CYS A 13 -0.573 0.002 -22.819 1.00 16.66 S ATOM 0 H CYS A 13 0.698 1.548 -22.838 1.00 16.66 H new ATOM 0 HA CYS A 13 0.883 1.324 -25.760 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.751 0.881 -24.765 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.597 -0.353 -25.232 1.00 16.66 H new ATOM 0 HG CYS A 13 -1.682 0.248 -22.186 1.00 16.66 H new ATOM 187 N LYS A 14 0.217 4.024 -24.788 1.00 16.66 N ATOM 188 CA LYS A 14 -0.335 5.358 -25.031 1.00 16.66 C ATOM 189 C LYS A 14 -1.848 5.424 -24.783 1.00 16.66 C ATOM 190 O LYS A 14 -2.638 5.545 -25.717 1.00 16.66 O ATOM 191 CB LYS A 14 -0.012 5.829 -26.459 1.00 25.00 C ATOM 192 CG LYS A 14 -0.511 4.820 -27.500 1.00 25.00 C ATOM 193 CD LYS A 14 -0.182 5.335 -28.903 1.00 25.00 C ATOM 194 CE LYS A 14 -0.871 4.457 -29.948 1.00 25.00 C ATOM 195 NZ LYS A 14 -0.819 5.130 -31.277 1.00 25.00 N ATOM 0 H LYS A 14 1.105 4.023 -24.286 1.00 16.66 H new ATOM 0 HA LYS A 14 0.140 6.028 -24.315 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -0.474 6.800 -26.638 1.00 25.00 H new ATOM 0 HB3 LYS A 14 1.064 5.964 -26.566 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -0.041 3.850 -27.337 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -1.586 4.675 -27.396 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -0.511 6.369 -29.008 1.00 25.00 H new ATOM 0 HD3 LYS A 14 0.897 5.326 -29.061 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -0.381 3.485 -30.002 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -1.907 4.276 -29.661 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -1.288 4.532 -31.987 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -1.306 6.047 -31.221 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 0.173 5.280 -31.551 1.00 25.00 H new ATOM 208 N THR A 15 -2.239 5.376 -23.509 1.00 25.00 N ATOM 209 CA THR A 15 -3.651 5.462 -23.140 1.00 25.00 C ATOM 210 C THR A 15 -3.802 6.068 -21.736 1.00 25.00 C ATOM 211 O THR A 15 -3.247 5.538 -20.773 1.00 25.00 O ATOM 212 CB THR A 15 -4.272 4.062 -23.150 1.00 50.00 C ATOM 213 OG1 THR A 15 -3.645 3.275 -24.153 1.00 50.00 O ATOM 214 CG2 THR A 15 -5.771 4.161 -23.438 1.00 50.00 C ATOM 0 H THR A 15 -1.601 5.279 -22.719 1.00 25.00 H new ATOM 0 HA THR A 15 -4.161 6.100 -23.862 1.00 25.00 H new ATOM 0 HB THR A 15 -4.126 3.596 -22.176 1.00 50.00 H new ATOM 0 HG1 THR A 15 -4.223 2.518 -24.383 1.00 50.00 H new ATOM 0 HG21 THR A 15 -6.207 3.162 -23.444 1.00 50.00 H new ATOM 0 HG22 THR A 15 -6.251 4.762 -22.666 1.00 50.00 H new ATOM 0 HG23 THR A 15 -5.925 4.630 -24.410 1.00 50.00 H new ATOM 222 N PRO A 16 -4.546 7.144 -21.590 1.00 50.00 N ATOM 223 CA PRO A 16 -4.767 7.788 -20.258 1.00 50.00 C ATOM 224 C PRO A 16 -5.637 6.923 -19.341 1.00 50.00 C ATOM 225 O PRO A 16 -6.098 5.853 -19.740 1.00 50.00 O ATOM 226 CB PRO A 16 -5.466 9.118 -20.581 1.00 50.00 C ATOM 227 CG PRO A 16 -5.413 9.273 -22.070 1.00 50.00 C ATOM 228 CD PRO A 16 -5.247 7.874 -22.655 1.00 50.00 C ATOM 0 HA PRO A 16 -3.829 7.927 -19.720 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -6.497 9.111 -20.228 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -4.965 9.950 -20.086 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -6.324 9.742 -22.442 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -4.582 9.915 -22.362 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.209 7.419 -22.889 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -4.669 7.890 -23.579 1.00 50.00 H new ATOM 236 N TYR A 17 -5.845 7.384 -18.106 1.00 25.00 N ATOM 237 CA TYR A 17 -6.645 6.623 -17.150 1.00 25.00 C ATOM 238 C TYR A 17 -8.063 6.450 -17.639 1.00 25.00 C ATOM 239 O TYR A 17 -8.727 7.403 -18.045 1.00 25.00 O ATOM 240 CB TYR A 17 -6.726 7.313 -15.779 1.00 25.00 C ATOM 241 CG TYR A 17 -7.023 6.321 -14.656 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.194 4.943 -14.898 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.106 6.797 -13.342 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.446 4.067 -13.830 1.00 50.00 C ATOM 245 CE2 TYR A 17 -7.357 5.913 -12.285 1.00 25.00 C ATOM 246 CZ TYR A 17 -7.528 4.553 -12.527 1.00 50.00 C ATOM 247 OH TYR A 17 -7.775 3.688 -11.481 1.00 50.00 O ATOM 0 H TYR A 17 -5.477 8.266 -17.750 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.145 5.659 -17.053 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.785 7.822 -15.573 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.503 8.077 -15.803 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.131 4.561 -15.906 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.976 7.850 -13.143 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.577 3.012 -14.019 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -7.418 6.289 -11.275 1.00 25.00 H new ATOM 0 HH TYR A 17 -7.799 4.190 -10.640 1.00 50.00 H new ATOM 257 N ASP A 18 -8.526 5.232 -17.535 1.00 25.00 N ATOM 258 CA ASP A 18 -9.879 4.892 -17.899 1.00 25.00 C ATOM 259 C ASP A 18 -10.392 3.885 -16.886 1.00 25.00 C ATOM 260 O ASP A 18 -9.873 2.774 -16.794 1.00 25.00 O ATOM 261 CB ASP A 18 -9.916 4.316 -19.312 1.00 50.00 C ATOM 262 CG ASP A 18 -9.841 5.438 -20.343 1.00 50.00 C ATOM 263 OD1 ASP A 18 -9.864 6.589 -19.942 1.00 50.00 O ATOM 264 OD2 ASP A 18 -9.761 5.127 -21.520 1.00 50.00 O ATOM 0 H ASP A 18 -7.975 4.444 -17.194 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.513 5.778 -17.893 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.083 3.627 -19.453 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -10.832 3.743 -19.454 1.00 50.00 H new ATOM 270 N GLU A 19 -11.390 4.279 -16.104 1.00 25.00 N ATOM 271 CA GLU A 19 -11.933 3.388 -15.085 1.00 25.00 C ATOM 272 C GLU A 19 -12.369 2.072 -15.714 1.00 25.00 C ATOM 273 O GLU A 19 -12.955 1.213 -15.053 1.00 25.00 O ATOM 274 CB GLU A 19 -13.117 4.052 -14.385 1.00 50.00 C ATOM 275 CG GLU A 19 -12.646 5.330 -13.685 1.00 50.00 C ATOM 276 CD GLU A 19 -13.803 5.961 -12.921 1.00 50.00 C ATOM 277 OE1 GLU A 19 -13.557 6.901 -12.184 1.00 50.00 O ATOM 278 OE2 GLU A 19 -14.920 5.497 -13.085 1.00 50.00 O ATOM 0 H GLU A 19 -11.835 5.196 -16.154 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.156 3.184 -14.348 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.896 4.288 -15.110 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.554 3.367 -13.659 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.830 5.100 -13.000 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.257 6.035 -14.420 1.00 50.00 H new ATOM 286 N SER A 20 -12.045 1.916 -16.989 1.00 50.00 N ATOM 287 CA SER A 20 -12.361 0.696 -17.724 1.00 50.00 C ATOM 288 C SER A 20 -11.076 -0.084 -17.904 1.00 50.00 C ATOM 289 O SER A 20 -11.065 -1.220 -18.378 1.00 50.00 O ATOM 290 CB SER A 20 -12.950 1.038 -19.093 1.00 50.00 C ATOM 291 OG SER A 20 -13.743 -0.050 -19.549 1.00 50.00 O ATOM 0 H SER A 20 -11.560 2.623 -17.541 1.00 50.00 H new ATOM 0 HA SER A 20 -13.095 0.108 -17.173 1.00 50.00 H new ATOM 0 HB2 SER A 20 -13.556 1.941 -19.025 1.00 50.00 H new ATOM 0 HB3 SER A 20 -12.150 1.243 -19.805 1.00 50.00 H new ATOM 0 HG SER A 20 -14.123 0.167 -20.426 1.00 50.00 H new ATOM 297 N LYS A 21 -9.993 0.568 -17.512 1.00 16.66 N ATOM 298 CA LYS A 21 -8.672 0.012 -17.602 1.00 16.66 C ATOM 299 C LYS A 21 -8.139 -0.157 -16.206 1.00 16.66 C ATOM 300 O LYS A 21 -8.210 0.763 -15.392 1.00 16.66 O ATOM 301 CB LYS A 21 -7.796 0.994 -18.375 1.00 16.66 C ATOM 302 CG LYS A 21 -7.102 0.279 -19.518 1.00 16.66 C ATOM 303 CD LYS A 21 -8.108 -0.005 -20.643 1.00 25.00 C ATOM 304 CE LYS A 21 -7.360 -0.448 -21.901 1.00 50.00 C ATOM 305 NZ LYS A 21 -6.522 -1.639 -21.589 1.00 50.00 N ATOM 0 H LYS A 21 -10.018 1.509 -17.119 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.681 -0.952 -18.111 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.405 1.811 -18.762 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.056 1.436 -17.709 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.282 0.890 -19.897 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.666 -0.655 -19.163 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -8.808 -0.781 -20.332 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.696 0.889 -20.853 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -8.069 -0.687 -22.693 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -6.733 0.364 -22.269 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -5.521 -1.413 -21.759 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -6.653 -1.904 -20.592 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -6.806 -2.433 -22.198 1.00 50.00 H new ATOM 318 N PHE A 22 -7.605 -1.318 -15.924 1.00 16.66 N ATOM 319 CA PHE A 22 -7.060 -1.562 -14.616 1.00 16.66 C ATOM 320 C PHE A 22 -5.570 -1.641 -14.713 1.00 16.66 C ATOM 321 O PHE A 22 -5.021 -2.115 -15.702 1.00 16.66 O ATOM 322 CB PHE A 22 -7.614 -2.813 -14.038 1.00 16.66 C ATOM 323 CG PHE A 22 -7.118 -3.940 -14.867 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.796 -4.291 -16.028 1.00 16.66 C ATOM 325 CD2 PHE A 22 -5.950 -4.596 -14.499 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.308 -5.313 -16.830 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.447 -5.612 -15.299 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.127 -5.977 -16.474 1.00 16.66 C ATOM 0 H PHE A 22 -7.537 -2.100 -16.575 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.337 -0.742 -13.954 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.298 -2.930 -13.001 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.704 -2.787 -14.038 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.700 -3.770 -16.305 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.435 -4.316 -13.592 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.838 -5.596 -17.727 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.536 -6.121 -15.020 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.740 -6.767 -17.100 1.00 16.66 H new ATOM 338 N TYR A 23 -4.924 -1.089 -13.721 1.00 16.66 N ATOM 339 CA TYR A 23 -3.493 -0.999 -13.735 1.00 16.66 C ATOM 340 C TYR A 23 -2.763 -1.747 -12.656 1.00 16.66 C ATOM 341 O TYR A 23 -3.314 -2.318 -11.715 1.00 16.66 O ATOM 342 CB TYR A 23 -3.119 0.446 -13.600 1.00 16.66 C ATOM 343 CG TYR A 23 -3.810 1.209 -14.667 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.171 1.466 -14.560 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.094 1.673 -15.756 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.810 2.185 -15.549 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.733 2.399 -16.739 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.097 2.658 -16.648 1.00 50.00 C ATOM 349 OH TYR A 23 -5.735 3.385 -17.633 1.00 50.00 O ATOM 0 H TYR A 23 -5.369 -0.695 -12.892 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.192 -1.462 -14.674 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.406 0.822 -12.618 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.039 0.568 -13.685 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.726 1.105 -13.707 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.037 1.467 -15.836 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.869 2.382 -15.471 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.171 2.769 -17.584 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.088 3.637 -18.325 1.00 50.00 H new ATOM 359 N ILE A 24 -1.475 -1.642 -12.857 1.00 16.66 N ATOM 360 CA ILE A 24 -0.447 -2.192 -11.991 1.00 16.66 C ATOM 361 C ILE A 24 0.735 -1.231 -12.059 1.00 16.66 C ATOM 362 O ILE A 24 1.150 -0.840 -13.157 1.00 16.66 O ATOM 363 CB ILE A 24 0.004 -3.603 -12.420 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.416 -3.624 -13.904 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.103 -4.634 -12.166 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.581 -2.855 -14.780 1.00 16.66 C ATOM 0 H ILE A 24 -1.090 -1.150 -13.663 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.843 -2.295 -10.981 1.00 16.66 H new ATOM 0 HB ILE A 24 0.872 -3.869 -11.816 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.409 -3.187 -14.012 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.483 -4.656 -14.249 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.760 -5.621 -12.477 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.346 -4.653 -11.104 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.991 -4.362 -12.737 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.256 -2.893 -15.820 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.568 -3.309 -14.692 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.628 -1.817 -14.452 1.00 16.66 H new ATOM 378 N GLY A 25 1.238 -0.806 -10.903 1.00 16.66 N ATOM 379 CA GLY A 25 2.330 0.161 -10.870 1.00 16.66 C ATOM 380 C GLY A 25 3.724 -0.466 -10.912 1.00 16.66 C ATOM 381 O GLY A 25 4.085 -1.285 -10.066 1.00 16.66 O ATOM 0 H GLY A 25 0.911 -1.112 -9.987 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.224 0.841 -11.715 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.241 0.762 -9.965 1.00 16.66 H new ATOM 385 N CYS A 26 4.521 0.000 -11.875 1.00 16.66 N ATOM 386 CA CYS A 26 5.905 -0.414 -12.025 1.00 16.66 C ATOM 387 C CYS A 26 6.551 -0.325 -10.639 1.00 16.66 C ATOM 388 O CYS A 26 6.676 0.765 -10.083 1.00 16.66 O ATOM 389 CB CYS A 26 6.549 0.587 -13.005 1.00 16.66 C ATOM 390 SG CYS A 26 7.901 -0.149 -14.027 1.00 16.66 S ATOM 0 H CYS A 26 4.217 0.679 -12.573 1.00 16.66 H new ATOM 0 HA CYS A 26 6.021 -1.429 -12.406 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.778 0.983 -13.667 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.948 1.430 -12.441 1.00 16.66 H new ATOM 395 N ASP A 27 6.926 -1.466 -10.068 1.00 16.66 N ATOM 396 CA ASP A 27 7.512 -1.472 -8.734 1.00 16.66 C ATOM 397 C ASP A 27 8.810 -0.711 -8.749 1.00 16.66 C ATOM 398 O ASP A 27 9.170 -0.030 -7.790 1.00 16.66 O ATOM 399 CB ASP A 27 7.760 -2.903 -8.261 1.00 25.00 C ATOM 400 CG ASP A 27 8.205 -2.899 -6.803 1.00 25.00 C ATOM 401 OD1 ASP A 27 9.401 -2.934 -6.568 1.00 25.00 O ATOM 402 OD2 ASP A 27 7.341 -2.863 -5.941 1.00 25.00 O ATOM 0 H ASP A 27 6.836 -2.385 -10.501 1.00 16.66 H new ATOM 0 HA ASP A 27 6.815 -0.994 -8.045 1.00 16.66 H new ATOM 0 HB2 ASP A 27 6.851 -3.494 -8.371 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.523 -3.373 -8.882 1.00 25.00 H new ATOM 408 N ARG A 28 9.506 -0.839 -9.858 1.00 16.66 N ATOM 409 CA ARG A 28 10.768 -0.172 -10.031 1.00 16.66 C ATOM 410 C ARG A 28 10.606 1.063 -10.922 1.00 16.66 C ATOM 411 O ARG A 28 11.377 2.014 -10.802 1.00 16.66 O ATOM 412 CB ARG A 28 11.783 -1.158 -10.619 1.00 16.66 C ATOM 413 CG ARG A 28 12.874 -0.391 -11.356 1.00 16.66 C ATOM 414 CD ARG A 28 13.835 -1.368 -12.032 1.00 50.00 C ATOM 415 NE ARG A 28 14.732 -1.960 -11.047 1.00 50.00 N ATOM 416 CZ ARG A 28 15.883 -1.376 -10.727 1.00 50.00 C ATOM 417 NH1 ARG A 28 16.225 -0.249 -11.291 1.00 50.00 N ATOM 418 NH2 ARG A 28 16.672 -1.929 -9.847 1.00 50.00 N ATOM 0 H ARG A 28 9.213 -1.404 -10.655 1.00 16.66 H new ATOM 0 HA ARG A 28 11.135 0.172 -9.064 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.222 -1.761 -9.824 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.284 -1.846 -11.302 1.00 16.66 H new ATOM 0 HG2 ARG A 28 12.427 0.267 -12.102 1.00 16.66 H new ATOM 0 HG3 ARG A 28 13.419 0.243 -10.657 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.271 -2.152 -12.538 1.00 50.00 H new ATOM 0 HD3 ARG A 28 14.414 -0.849 -12.796 1.00 50.00 H new ATOM 0 HE ARG A 28 14.472 -2.837 -10.596 1.00 50.00 H new ATOM 0 HH11 ARG A 28 15.609 0.185 -11.978 1.00 50.00 H new ATOM 0 HH12 ARG A 28 17.108 0.197 -11.044 1.00 50.00 H new ATOM 0 HH21 ARG A 28 16.406 -2.809 -9.405 1.00 50.00 H new ATOM 0 HH22 ARG A 28 17.555 -1.481 -9.601 1.00 50.00 H new ATOM 431 N CYS A 29 9.609 1.062 -11.822 1.00 16.66 N ATOM 432 CA CYS A 29 9.420 2.210 -12.688 1.00 16.66 C ATOM 433 C CYS A 29 8.482 3.229 -12.028 1.00 16.66 C ATOM 434 O CYS A 29 8.589 4.428 -12.276 1.00 16.66 O ATOM 435 CB CYS A 29 8.873 1.776 -14.059 1.00 16.66 C ATOM 436 SG CYS A 29 8.475 -0.056 -14.107 1.00 16.66 S ATOM 0 H CYS A 29 8.946 0.299 -11.959 1.00 16.66 H new ATOM 0 HA CYS A 29 10.389 2.684 -12.846 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.974 2.349 -14.289 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.606 2.008 -14.832 1.00 16.66 H new ATOM 0 HG CYS A 29 8.866 -0.614 -13.000 1.00 16.66 H new ATOM 441 N GLN A 30 7.585 2.734 -11.172 1.00 16.66 N ATOM 442 CA GLN A 30 6.639 3.588 -10.448 1.00 16.66 C ATOM 443 C GLN A 30 5.506 4.117 -11.346 1.00 16.66 C ATOM 444 O GLN A 30 4.918 5.155 -11.044 1.00 16.66 O ATOM 445 CB GLN A 30 7.410 4.750 -9.782 1.00 16.66 C ATOM 446 CG GLN A 30 7.248 6.067 -10.564 1.00 16.66 C ATOM 447 CD GLN A 30 8.448 6.972 -10.307 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.596 7.512 -9.212 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.318 7.172 -11.259 1.00 16.66 N ATOM 0 H GLN A 30 7.494 1.740 -10.962 1.00 16.66 H new ATOM 0 HA GLN A 30 6.156 2.981 -9.683 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.051 4.887 -8.762 1.00 16.66 H new ATOM 0 HB3 GLN A 30 8.467 4.494 -9.716 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.160 5.859 -11.630 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.330 6.570 -10.260 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.193 6.723 -12.166 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.123 7.777 -11.096 1.00 16.66 H new ATOM 458 N ASN A 31 5.171 3.407 -12.433 1.00 16.66 N ATOM 459 CA ASN A 31 4.089 3.856 -13.300 1.00 16.66 C ATOM 460 C ASN A 31 3.151 2.717 -13.647 1.00 16.66 C ATOM 461 O ASN A 31 3.399 1.568 -13.291 1.00 16.66 O ATOM 462 CB ASN A 31 4.622 4.529 -14.540 1.00 16.66 C ATOM 463 CG ASN A 31 5.536 3.590 -15.310 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.136 2.481 -15.646 1.00 50.00 O ATOM 465 ND2 ASN A 31 6.748 3.971 -15.605 1.00 50.00 N ATOM 0 H ASN A 31 5.625 2.541 -12.722 1.00 16.66 H new ATOM 0 HA ASN A 31 3.512 4.598 -12.748 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.793 4.840 -15.176 1.00 16.66 H new ATOM 0 HB3 ASN A 31 5.168 5.431 -14.264 1.00 16.66 H new ATOM 0 HD21 ASN A 31 7.369 3.345 -16.118 1.00 50.00 H new ATOM 0 HD22 ASN A 31 7.075 4.895 -15.323 1.00 50.00 H new ATOM 472 N TRP A 32 2.019 3.063 -14.255 1.00 16.66 N ATOM 473 CA TRP A 32 0.982 2.072 -14.530 1.00 16.66 C ATOM 474 C TRP A 32 0.637 1.834 -15.996 1.00 16.66 C ATOM 475 O TRP A 32 0.623 2.753 -16.815 1.00 16.66 O ATOM 476 CB TRP A 32 -0.286 2.597 -13.909 1.00 16.66 C ATOM 477 CG TRP A 32 0.098 3.862 -13.344 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.134 5.039 -13.963 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.623 4.035 -12.068 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.644 5.973 -13.085 1.00 16.66 N ATOM 481 CE2 TRP A 32 0.967 5.377 -11.885 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.811 3.136 -11.054 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.505 5.803 -10.698 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.341 3.543 -9.876 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.697 4.871 -9.681 1.00 16.66 C ATOM 0 H TRP A 32 1.798 4.010 -14.563 1.00 16.66 H new ATOM 0 HA TRP A 32 1.369 1.131 -14.140 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -1.075 2.715 -14.652 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.667 1.918 -13.146 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -0.182 5.230 -14.978 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.765 6.964 -13.294 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.537 2.101 -11.193 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.774 6.839 -10.555 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.488 2.828 -9.080 1.00 16.66 H new ATOM 0 HH2 TRP A 32 2.124 5.182 -8.739 1.00 16.66 H new ATOM 496 N TYR A 33 0.240 0.602 -16.260 1.00 16.66 N ATOM 497 CA TYR A 33 -0.268 0.211 -17.583 1.00 16.66 C ATOM 498 C TYR A 33 -1.443 -0.740 -17.391 1.00 16.66 C ATOM 499 O TYR A 33 -1.607 -1.298 -16.309 1.00 16.66 O ATOM 500 CB TYR A 33 0.790 -0.515 -18.411 1.00 16.66 C ATOM 501 CG TYR A 33 2.147 -0.226 -17.858 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.861 0.901 -18.273 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.687 -1.095 -16.921 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.122 1.152 -17.745 1.00 16.66 C ATOM 505 CE2 TYR A 33 3.942 -0.850 -16.391 1.00 16.66 C ATOM 506 CZ TYR A 33 4.668 0.282 -16.803 1.00 50.00 C ATOM 507 OH TYR A 33 5.915 0.545 -16.283 1.00 50.00 O ATOM 0 H TYR A 33 0.256 -0.156 -15.578 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.559 1.119 -18.110 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.602 -1.589 -18.398 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.735 -0.194 -19.451 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.435 1.575 -19.001 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.128 -1.963 -16.605 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.678 2.021 -18.065 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.363 -1.527 -15.662 1.00 16.66 H new ATOM 0 HH TYR A 33 5.923 1.442 -15.889 1.00 50.00 H new ATOM 517 N HIS A 34 -2.232 -0.974 -18.440 1.00 16.66 N ATOM 518 CA HIS A 34 -3.308 -1.931 -18.313 1.00 16.66 C ATOM 519 C HIS A 34 -2.663 -3.297 -18.254 1.00 16.66 C ATOM 520 O HIS A 34 -1.642 -3.536 -18.908 1.00 16.66 O ATOM 521 CB HIS A 34 -4.282 -1.872 -19.494 1.00 16.66 C ATOM 522 CG HIS A 34 -4.226 -0.506 -20.101 1.00 16.66 C ATOM 523 ND1 HIS A 34 -4.283 -0.294 -21.465 1.00 16.66 N ATOM 524 CD2 HIS A 34 -4.098 0.729 -19.533 1.00 16.66 C ATOM 525 CE1 HIS A 34 -4.190 1.030 -21.672 1.00 16.66 C ATOM 526 NE2 HIS A 34 -4.076 1.702 -20.525 1.00 16.66 N ATOM 0 H HIS A 34 -2.145 -0.527 -19.353 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.891 -1.710 -17.419 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -4.020 -2.625 -20.237 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.295 -2.094 -19.159 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -4.025 0.921 -18.473 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -4.206 1.494 -22.647 1.00 16.66 H new ATOM 0 HE2 HIS A 34 -3.991 2.711 -20.403 1.00 16.66 H new ATOM 534 N GLY A 35 -3.220 -4.175 -17.462 1.00 16.66 N ATOM 535 CA GLY A 35 -2.634 -5.494 -17.326 1.00 16.66 C ATOM 536 C GLY A 35 -2.190 -6.047 -18.668 1.00 16.66 C ATOM 537 O GLY A 35 -1.061 -6.511 -18.816 1.00 16.66 O ATOM 0 H GLY A 35 -4.062 -4.012 -16.909 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.780 -5.446 -16.651 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.359 -6.171 -16.875 1.00 16.66 H new ATOM 541 N ARG A 36 -3.074 -5.994 -19.641 1.00 16.66 N ATOM 542 CA ARG A 36 -2.748 -6.489 -20.964 1.00 16.66 C ATOM 543 C ARG A 36 -1.864 -5.498 -21.680 1.00 16.66 C ATOM 544 O ARG A 36 -1.167 -5.843 -22.634 1.00 16.66 O ATOM 545 CB ARG A 36 -4.028 -6.724 -21.763 1.00 16.66 C ATOM 546 CG ARG A 36 -4.560 -5.379 -22.287 1.00 16.66 C ATOM 547 CD ARG A 36 -6.084 -5.422 -22.386 1.00 50.00 C ATOM 548 NE ARG A 36 -6.544 -4.627 -23.516 1.00 50.00 N ATOM 549 CZ ARG A 36 -7.742 -4.831 -24.054 1.00 50.00 C ATOM 550 NH1 ARG A 36 -8.532 -5.745 -23.557 1.00 50.00 N ATOM 551 NH2 ARG A 36 -8.130 -4.118 -25.076 1.00 50.00 N ATOM 0 H ARG A 36 -4.017 -5.617 -19.544 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.214 -7.434 -20.869 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -3.831 -7.399 -22.596 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.778 -7.204 -21.135 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -4.253 -4.573 -21.620 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -4.130 -5.165 -23.265 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -6.418 -6.453 -22.499 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -6.525 -5.044 -21.464 1.00 50.00 H new ATOM 0 HE ARG A 36 -5.938 -3.903 -23.900 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -8.229 -6.301 -22.757 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -9.452 -5.903 -23.969 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -7.514 -3.403 -25.463 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -9.050 -4.276 -25.488 1.00 50.00 H new ATOM 564 N CYS A 37 -1.893 -4.261 -21.216 1.00 16.66 N ATOM 565 CA CYS A 37 -1.084 -3.241 -21.836 1.00 16.66 C ATOM 566 C CYS A 37 0.342 -3.747 -21.940 1.00 16.66 C ATOM 567 O CYS A 37 1.095 -3.364 -22.835 1.00 16.66 O ATOM 568 CB CYS A 37 -1.127 -1.957 -21.015 1.00 16.66 C ATOM 569 SG CYS A 37 -0.722 -0.516 -22.075 1.00 16.66 S ATOM 0 H CYS A 37 -2.458 -3.948 -20.427 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.472 -3.021 -22.831 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.117 -1.829 -20.577 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.419 -2.021 -20.189 1.00 16.66 H new ATOM 0 HG CYS A 37 0.239 0.168 -21.529 1.00 16.66 H new ATOM 574 N VAL A 38 0.690 -4.629 -21.010 1.00 16.66 N ATOM 575 CA VAL A 38 2.018 -5.224 -20.978 1.00 16.66 C ATOM 576 C VAL A 38 1.922 -6.729 -21.183 1.00 16.66 C ATOM 577 O VAL A 38 2.887 -7.464 -20.982 1.00 16.66 O ATOM 578 CB VAL A 38 2.691 -4.891 -19.652 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.598 -3.390 -19.442 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.980 -5.584 -18.495 1.00 16.66 C ATOM 0 H VAL A 38 0.068 -4.948 -20.267 1.00 16.66 H new ATOM 0 HA VAL A 38 2.623 -4.814 -21.787 1.00 16.66 H new ATOM 0 HB VAL A 38 3.727 -5.228 -19.681 1.00 16.66 H new ATOM 0 HG11 VAL A 38 3.073 -3.125 -18.498 1.00 16.66 H new ATOM 0 HG12 VAL A 38 3.103 -2.876 -20.260 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.550 -3.090 -19.418 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.478 -5.332 -17.559 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.942 -5.253 -18.455 1.00 16.66 H new ATOM 0 HG23 VAL A 38 2.011 -6.663 -18.643 1.00 16.66 H new ATOM 590 N GLY A 39 0.744 -7.170 -21.615 1.00 16.66 N ATOM 591 CA GLY A 39 0.512 -8.586 -21.888 1.00 16.66 C ATOM 592 C GLY A 39 0.432 -9.415 -20.616 1.00 16.66 C ATOM 593 O GLY A 39 1.056 -10.472 -20.521 1.00 16.66 O ATOM 0 H GLY A 39 -0.063 -6.570 -21.783 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.415 -8.698 -22.450 1.00 16.66 H new ATOM 0 HA3 GLY A 39 1.315 -8.968 -22.518 1.00 16.66 H new ATOM 597 N ILE A 40 -0.328 -8.939 -19.640 1.00 16.66 N ATOM 598 CA ILE A 40 -0.460 -9.663 -18.382 1.00 16.66 C ATOM 599 C ILE A 40 -1.887 -10.156 -18.174 1.00 16.66 C ATOM 600 O ILE A 40 -2.812 -9.748 -18.879 1.00 16.66 O ATOM 601 CB ILE A 40 -0.040 -8.761 -17.214 1.00 16.66 C ATOM 602 CG1 ILE A 40 0.908 -9.542 -16.296 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.271 -8.290 -16.431 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.014 -8.847 -14.944 1.00 16.66 C ATOM 0 H ILE A 40 -0.856 -8.068 -19.692 1.00 16.66 H new ATOM 0 HA ILE A 40 0.194 -10.534 -18.422 1.00 16.66 H new ATOM 0 HB ILE A 40 0.471 -7.880 -17.602 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.542 -10.560 -16.163 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.894 -9.615 -16.755 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.955 -7.651 -15.606 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.930 -7.728 -17.093 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.804 -9.155 -16.036 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.689 -9.408 -14.298 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.401 -7.837 -15.083 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.028 -8.797 -14.482 1.00 16.66 H new ATOM 616 N LEU A 41 -2.048 -11.029 -17.189 1.00 16.66 N ATOM 617 CA LEU A 41 -3.355 -11.577 -16.869 1.00 16.66 C ATOM 618 C LEU A 41 -4.309 -10.484 -16.439 1.00 16.66 C ATOM 619 O LEU A 41 -3.907 -9.355 -16.157 1.00 16.66 O ATOM 620 CB LEU A 41 -3.275 -12.612 -15.763 1.00 25.00 C ATOM 621 CG LEU A 41 -2.175 -13.629 -16.072 1.00 25.00 C ATOM 622 CD1 LEU A 41 -2.181 -14.725 -15.004 1.00 50.00 C ATOM 623 CD2 LEU A 41 -2.423 -14.257 -17.448 1.00 50.00 C ATOM 0 H LEU A 41 -1.289 -11.371 -16.599 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.723 -12.055 -17.777 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -3.071 -12.123 -14.811 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -4.233 -13.121 -15.661 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.208 -13.125 -16.074 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.398 -15.451 -15.223 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -2.001 -14.280 -14.025 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -3.149 -15.226 -15.002 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.637 -14.981 -17.665 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.390 -14.760 -17.450 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -2.418 -13.478 -18.210 1.00 50.00 H new ATOM 635 N GLN A 42 -5.578 -10.831 -16.407 1.00 16.66 N ATOM 636 CA GLN A 42 -6.601 -9.885 -16.019 1.00 16.66 C ATOM 637 C GLN A 42 -6.656 -9.741 -14.508 1.00 16.66 C ATOM 638 O GLN A 42 -6.537 -8.642 -13.967 1.00 16.66 O ATOM 639 CB GLN A 42 -7.955 -10.360 -16.524 1.00 16.66 C ATOM 640 CG GLN A 42 -8.959 -9.228 -16.368 1.00 16.66 C ATOM 641 CD GLN A 42 -8.808 -8.249 -17.524 1.00 25.00 C ATOM 642 OE1 GLN A 42 -9.686 -7.419 -17.759 1.00 25.00 O ATOM 643 NE2 GLN A 42 -7.737 -8.303 -18.270 1.00 25.00 N ATOM 0 H GLN A 42 -5.925 -11.760 -16.645 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.358 -8.917 -16.457 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.884 -10.661 -17.569 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -8.282 -11.235 -15.962 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -9.973 -9.628 -16.347 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -8.799 -8.714 -15.420 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -7.012 -8.992 -18.072 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -7.626 -7.656 -19.051 1.00 25.00 H new ATOM 652 N SER A 43 -6.829 -10.869 -13.836 1.00 16.66 N ATOM 653 CA SER A 43 -6.892 -10.878 -12.387 1.00 16.66 C ATOM 654 C SER A 43 -5.541 -10.473 -11.822 1.00 16.66 C ATOM 655 O SER A 43 -5.427 -10.106 -10.654 1.00 16.66 O ATOM 656 CB SER A 43 -7.277 -12.270 -11.890 1.00 50.00 C ATOM 657 OG SER A 43 -7.339 -12.263 -10.469 1.00 50.00 O ATOM 0 H SER A 43 -6.928 -11.786 -14.271 1.00 16.66 H new ATOM 0 HA SER A 43 -7.648 -10.168 -12.052 1.00 16.66 H new ATOM 0 HB2 SER A 43 -8.241 -12.563 -12.306 1.00 50.00 H new ATOM 0 HB3 SER A 43 -6.547 -13.005 -12.230 1.00 50.00 H new ATOM 0 HG SER A 43 -6.804 -11.519 -10.122 1.00 50.00 H new ATOM 663 N GLU A 44 -4.522 -10.542 -12.675 1.00 16.66 N ATOM 664 CA GLU A 44 -3.168 -10.186 -12.275 1.00 16.66 C ATOM 665 C GLU A 44 -3.172 -8.911 -11.469 1.00 16.66 C ATOM 666 O GLU A 44 -2.230 -8.619 -10.752 1.00 16.66 O ATOM 667 CB GLU A 44 -2.277 -10.021 -13.504 1.00 16.66 C ATOM 668 CG GLU A 44 -1.187 -11.104 -13.511 1.00 16.66 C ATOM 669 CD GLU A 44 -0.083 -10.744 -12.525 1.00 25.00 C ATOM 670 OE1 GLU A 44 0.663 -11.632 -12.150 1.00 50.00 O ATOM 671 OE2 GLU A 44 0.001 -9.584 -12.165 1.00 50.00 O ATOM 0 H GLU A 44 -4.610 -10.841 -13.646 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.772 -10.991 -11.656 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.877 -10.092 -14.411 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.819 -9.032 -13.501 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -1.621 -12.069 -13.247 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.771 -11.205 -14.513 1.00 16.66 H new ATOM 679 N ALA A 45 -4.228 -8.147 -11.594 1.00 16.66 N ATOM 680 CA ALA A 45 -4.328 -6.913 -10.859 1.00 16.66 C ATOM 681 C ALA A 45 -4.636 -7.198 -9.383 1.00 16.66 C ATOM 682 O ALA A 45 -4.118 -6.524 -8.497 1.00 16.66 O ATOM 683 CB ALA A 45 -5.415 -6.049 -11.496 1.00 25.00 C ATOM 0 H ALA A 45 -5.026 -8.356 -12.194 1.00 16.66 H new ATOM 0 HA ALA A 45 -3.380 -6.376 -10.898 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -5.501 -5.110 -10.948 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -5.153 -5.841 -12.533 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -6.367 -6.578 -11.461 1.00 25.00 H new ATOM 689 N GLU A 46 -5.491 -8.192 -9.121 1.00 16.66 N ATOM 690 CA GLU A 46 -5.852 -8.524 -7.737 1.00 16.66 C ATOM 691 C GLU A 46 -4.893 -9.518 -7.094 1.00 16.66 C ATOM 692 O GLU A 46 -4.357 -9.274 -6.013 1.00 16.66 O ATOM 693 CB GLU A 46 -7.278 -9.081 -7.692 1.00 25.00 C ATOM 694 CG GLU A 46 -7.713 -9.280 -6.237 1.00 25.00 C ATOM 695 CD GLU A 46 -9.101 -9.909 -6.189 1.00 25.00 C ATOM 696 OE1 GLU A 46 -9.594 -10.128 -5.096 1.00 50.00 O ATOM 697 OE2 GLU A 46 -9.651 -10.164 -7.248 1.00 50.00 O ATOM 0 H GLU A 46 -5.939 -8.771 -9.832 1.00 16.66 H new ATOM 0 HA GLU A 46 -5.787 -7.600 -7.163 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.961 -8.397 -8.195 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -7.325 -10.029 -8.228 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -6.997 -9.918 -5.719 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -7.721 -8.322 -5.717 1.00 25.00 H new ATOM 705 N LEU A 47 -4.688 -10.627 -7.764 1.00 16.66 N ATOM 706 CA LEU A 47 -3.800 -11.679 -7.280 1.00 16.66 C ATOM 707 C LEU A 47 -2.380 -11.216 -7.263 1.00 16.66 C ATOM 708 O LEU A 47 -1.460 -12.027 -7.164 1.00 16.66 O ATOM 709 CB LEU A 47 -3.903 -12.850 -8.236 1.00 16.66 C ATOM 710 CG LEU A 47 -3.556 -12.315 -9.638 1.00 16.66 C ATOM 711 CD1 LEU A 47 -2.034 -12.320 -9.861 1.00 16.66 C ATOM 712 CD2 LEU A 47 -4.256 -13.152 -10.706 1.00 16.66 C ATOM 0 H LEU A 47 -5.128 -10.834 -8.661 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.092 -11.954 -6.267 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -3.218 -13.647 -7.946 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.908 -13.273 -8.222 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.906 -11.286 -9.713 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.811 -11.938 -10.857 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.555 -11.687 -9.114 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.656 -13.338 -9.770 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -4.004 -12.766 -11.694 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -3.929 -14.189 -10.628 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -5.335 -13.100 -10.560 1.00 16.66 H new ATOM 724 N ILE A 48 -2.189 -9.931 -7.421 1.00 16.66 N ATOM 725 CA ILE A 48 -0.855 -9.423 -7.493 1.00 16.66 C ATOM 726 C ILE A 48 -0.517 -8.465 -6.358 1.00 16.66 C ATOM 727 O ILE A 48 -1.382 -7.780 -5.814 1.00 16.66 O ATOM 728 CB ILE A 48 -0.714 -8.774 -8.857 1.00 25.00 C ATOM 729 CG1 ILE A 48 0.554 -9.266 -9.521 1.00 25.00 C ATOM 730 CG2 ILE A 48 -0.695 -7.258 -8.741 1.00 25.00 C ATOM 731 CD1 ILE A 48 1.700 -9.143 -8.547 1.00 25.00 C ATOM 0 H ILE A 48 -2.929 -9.233 -7.500 1.00 16.66 H new ATOM 0 HA ILE A 48 -0.138 -10.236 -7.373 1.00 16.66 H new ATOM 0 HB ILE A 48 -1.574 -9.051 -9.466 1.00 25.00 H new ATOM 0 HG12 ILE A 48 0.436 -10.303 -9.834 1.00 25.00 H new ATOM 0 HG13 ILE A 48 0.759 -8.683 -10.419 1.00 25.00 H new ATOM 0 HG21 ILE A 48 -0.593 -6.818 -9.733 1.00 25.00 H new ATOM 0 HG22 ILE A 48 -1.625 -6.916 -8.286 1.00 25.00 H new ATOM 0 HG23 ILE A 48 0.147 -6.951 -8.120 1.00 25.00 H new ATOM 0 HD11 ILE A 48 2.617 -9.496 -9.018 1.00 25.00 H new ATOM 0 HD12 ILE A 48 1.820 -8.099 -8.256 1.00 25.00 H new ATOM 0 HD13 ILE A 48 1.492 -9.745 -7.662 1.00 25.00 H new ATOM 743 N ASP A 49 0.765 -8.452 -6.007 1.00 25.00 N ATOM 744 CA ASP A 49 1.256 -7.614 -4.933 1.00 25.00 C ATOM 745 C ASP A 49 2.785 -7.601 -4.929 1.00 25.00 C ATOM 746 O ASP A 49 3.416 -7.408 -3.891 1.00 25.00 O ATOM 747 CB ASP A 49 0.734 -8.172 -3.622 1.00 25.00 C ATOM 748 CG ASP A 49 1.108 -7.252 -2.466 1.00 25.00 C ATOM 749 OD1 ASP A 49 1.666 -6.199 -2.729 1.00 50.00 O ATOM 750 OD2 ASP A 49 0.832 -7.613 -1.334 1.00 50.00 O ATOM 0 H ASP A 49 1.483 -9.019 -6.458 1.00 25.00 H new ATOM 0 HA ASP A 49 0.910 -6.589 -5.069 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.349 -8.282 -3.672 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.148 -9.166 -3.452 1.00 25.00 H new ATOM 756 N GLU A 50 3.364 -7.806 -6.109 1.00 16.66 N ATOM 757 CA GLU A 50 4.807 -7.821 -6.280 1.00 16.66 C ATOM 758 C GLU A 50 5.111 -7.616 -7.756 1.00 16.66 C ATOM 759 O GLU A 50 6.228 -7.851 -8.218 1.00 16.66 O ATOM 760 CB GLU A 50 5.391 -9.156 -5.796 1.00 50.00 C ATOM 761 CG GLU A 50 6.109 -8.954 -4.458 1.00 50.00 C ATOM 762 CD GLU A 50 6.722 -10.269 -3.990 1.00 50.00 C ATOM 763 OE1 GLU A 50 7.933 -10.318 -3.847 1.00 50.00 O ATOM 764 OE2 GLU A 50 5.971 -11.207 -3.779 1.00 50.00 O ATOM 0 H GLU A 50 2.843 -7.966 -6.971 1.00 16.66 H new ATOM 0 HA GLU A 50 5.261 -7.025 -5.689 1.00 16.66 H new ATOM 0 HB2 GLU A 50 4.595 -9.892 -5.684 1.00 50.00 H new ATOM 0 HB3 GLU A 50 6.087 -9.549 -6.537 1.00 50.00 H new ATOM 0 HG2 GLU A 50 6.887 -8.198 -4.564 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.406 -8.585 -3.711 1.00 50.00 H new ATOM 772 N TYR A 51 4.091 -7.172 -8.487 1.00 16.66 N ATOM 773 CA TYR A 51 4.229 -6.930 -9.910 1.00 16.66 C ATOM 774 C TYR A 51 5.144 -5.761 -10.165 1.00 16.66 C ATOM 775 O TYR A 51 5.169 -4.788 -9.412 1.00 16.66 O ATOM 776 CB TYR A 51 2.870 -6.618 -10.542 1.00 16.66 C ATOM 777 CG TYR A 51 3.083 -5.896 -11.858 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.360 -4.520 -11.864 1.00 16.66 C ATOM 779 CD2 TYR A 51 3.012 -6.597 -13.066 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.562 -3.850 -13.076 1.00 16.66 C ATOM 781 CE2 TYR A 51 3.216 -5.926 -14.278 1.00 16.66 C ATOM 782 CZ TYR A 51 3.489 -4.554 -14.284 1.00 16.66 C ATOM 783 OH TYR A 51 3.677 -3.897 -15.483 1.00 16.66 O ATOM 0 H TYR A 51 3.163 -6.974 -8.112 1.00 16.66 H new ATOM 0 HA TYR A 51 4.646 -7.834 -10.354 1.00 16.66 H new ATOM 0 HB2 TYR A 51 2.312 -7.540 -10.706 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.276 -6.001 -9.868 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.417 -3.977 -10.932 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.800 -7.656 -13.064 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.774 -2.791 -13.079 1.00 16.66 H new ATOM 0 HE2 TYR A 51 3.162 -6.469 -15.210 1.00 16.66 H new ATOM 0 HH TYR A 51 3.248 -3.017 -15.444 1.00 16.66 H new ATOM 793 N VAL A 52 5.854 -5.852 -11.267 1.00 16.66 N ATOM 794 CA VAL A 52 6.737 -4.792 -11.679 1.00 16.66 C ATOM 795 C VAL A 52 6.481 -4.491 -13.135 1.00 16.66 C ATOM 796 O VAL A 52 5.909 -5.311 -13.854 1.00 16.66 O ATOM 797 CB VAL A 52 8.192 -5.158 -11.463 1.00 50.00 C ATOM 798 CG1 VAL A 52 9.033 -3.889 -11.668 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.361 -5.714 -10.033 1.00 50.00 C ATOM 0 H VAL A 52 5.834 -6.655 -11.895 1.00 16.66 H new ATOM 0 HA VAL A 52 6.536 -3.910 -11.071 1.00 16.66 H new ATOM 0 HB VAL A 52 8.520 -5.923 -12.167 1.00 50.00 H new ATOM 0 HG11 VAL A 52 10.087 -4.123 -11.518 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.885 -3.514 -12.681 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.725 -3.128 -10.951 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.405 -5.981 -9.867 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.061 -4.956 -9.310 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.737 -6.599 -9.911 1.00 50.00 H new ATOM 809 N CYS A 53 6.882 -3.317 -13.568 1.00 16.66 N ATOM 810 CA CYS A 53 6.669 -2.930 -14.912 1.00 16.66 C ATOM 811 C CYS A 53 7.706 -3.539 -15.791 1.00 16.66 C ATOM 812 O CYS A 53 8.800 -3.884 -15.348 1.00 16.66 O ATOM 813 CB CYS A 53 6.691 -1.423 -15.054 1.00 16.66 C ATOM 814 SG CYS A 53 8.195 -0.669 -14.267 1.00 16.66 S ATOM 0 H CYS A 53 7.358 -2.622 -12.993 1.00 16.66 H new ATOM 0 HA CYS A 53 5.685 -3.288 -15.216 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.664 -1.158 -16.111 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.795 -1.003 -14.598 1.00 16.66 H new ATOM 0 HG CYS A 53 8.961 -1.612 -13.803 1.00 16.66 H new ATOM 819 N PRO A 54 7.382 -3.683 -17.014 1.00 16.66 N ATOM 820 CA PRO A 54 8.294 -4.280 -17.993 1.00 16.66 C ATOM 821 C PRO A 54 9.333 -3.273 -18.448 1.00 16.66 C ATOM 822 O PRO A 54 10.427 -3.636 -18.879 1.00 16.66 O ATOM 823 CB PRO A 54 7.329 -4.660 -19.082 1.00 16.66 C ATOM 824 CG PRO A 54 6.358 -3.547 -19.106 1.00 16.66 C ATOM 825 CD PRO A 54 6.096 -3.283 -17.639 1.00 16.66 C ATOM 0 HA PRO A 54 8.887 -5.119 -17.628 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.834 -4.770 -20.042 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.841 -5.611 -18.868 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.765 -2.668 -19.607 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.445 -3.821 -19.635 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.860 -2.236 -17.450 1.00 16.66 H new ATOM 0 HD3 PRO A 54 5.260 -3.872 -17.262 1.00 16.66 H new ATOM 833 N GLN A 55 8.991 -2.001 -18.305 1.00 16.66 N ATOM 834 CA GLN A 55 9.906 -0.934 -18.658 1.00 16.66 C ATOM 835 C GLN A 55 10.987 -0.851 -17.595 1.00 16.66 C ATOM 836 O GLN A 55 12.161 -0.631 -17.892 1.00 16.66 O ATOM 837 CB GLN A 55 9.155 0.393 -18.743 1.00 16.66 C ATOM 838 CG GLN A 55 10.109 1.495 -19.204 1.00 16.66 C ATOM 839 CD GLN A 55 9.375 2.828 -19.248 1.00 50.00 C ATOM 840 OE1 GLN A 55 8.198 2.881 -19.602 1.00 50.00 O ATOM 841 NE2 GLN A 55 10.002 3.915 -18.896 1.00 50.00 N ATOM 0 H GLN A 55 8.089 -1.687 -17.948 1.00 16.66 H new ATOM 0 HA GLN A 55 10.356 -1.139 -19.629 1.00 16.66 H new ATOM 0 HB2 GLN A 55 8.321 0.306 -19.439 1.00 16.66 H new ATOM 0 HB3 GLN A 55 8.734 0.647 -17.770 1.00 16.66 H new ATOM 0 HG2 GLN A 55 10.959 1.560 -18.525 1.00 16.66 H new ATOM 0 HG3 GLN A 55 10.506 1.256 -20.190 1.00 16.66 H new ATOM 0 HE21 GLN A 55 10.978 3.869 -18.603 1.00 50.00 H new ATOM 0 HE22 GLN A 55 9.517 4.812 -18.914 1.00 50.00 H new ATOM 850 N CYS A 56 10.570 -1.038 -16.343 1.00 16.66 N ATOM 851 CA CYS A 56 11.494 -0.992 -15.222 1.00 16.66 C ATOM 852 C CYS A 56 12.129 -2.364 -14.986 1.00 16.66 C ATOM 853 O CYS A 56 13.345 -2.476 -14.829 1.00 16.66 O ATOM 854 CB CYS A 56 10.772 -0.531 -13.946 1.00 16.66 C ATOM 855 SG CYS A 56 8.935 -0.644 -14.136 1.00 16.66 S ATOM 0 H CYS A 56 9.600 -1.222 -16.085 1.00 16.66 H new ATOM 0 HA CYS A 56 12.280 -0.277 -15.465 1.00 16.66 H new ATOM 0 HB2 CYS A 56 11.091 -1.144 -13.103 1.00 16.66 H new ATOM 0 HB3 CYS A 56 11.054 0.497 -13.717 1.00 16.66 H new ATOM 0 HG CYS A 56 8.562 0.049 -15.171 1.00 16.66 H new ATOM 860 N GLN A 57 11.297 -3.402 -14.952 1.00 16.66 N ATOM 861 CA GLN A 57 11.786 -4.761 -14.721 1.00 16.66 C ATOM 862 C GLN A 57 12.881 -5.126 -15.718 1.00 16.66 C ATOM 863 O GLN A 57 13.778 -5.909 -15.402 1.00 16.66 O ATOM 864 CB GLN A 57 10.637 -5.766 -14.827 1.00 25.00 C ATOM 865 CG GLN A 57 11.133 -7.156 -14.424 1.00 25.00 C ATOM 866 CD GLN A 57 10.009 -8.174 -14.579 1.00 50.00 C ATOM 867 OE1 GLN A 57 9.123 -8.258 -13.726 1.00 50.00 O ATOM 868 NE2 GLN A 57 9.991 -8.959 -15.621 1.00 50.00 N ATOM 0 H GLN A 57 10.288 -3.331 -15.080 1.00 16.66 H new ATOM 0 HA GLN A 57 12.205 -4.799 -13.716 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.813 -5.461 -14.182 1.00 25.00 H new ATOM 0 HB3 GLN A 57 10.252 -5.788 -15.847 1.00 25.00 H new ATOM 0 HG2 GLN A 57 11.983 -7.442 -15.044 1.00 25.00 H new ATOM 0 HG3 GLN A 57 11.482 -7.142 -13.392 1.00 25.00 H new ATOM 0 HE21 GLN A 57 10.725 -8.888 -16.326 1.00 50.00 H new ATOM 0 HE22 GLN A 57 9.243 -9.644 -15.731 1.00 50.00 H new ATOM 877 N SER A 58 12.803 -4.569 -16.921 1.00 25.00 N ATOM 878 CA SER A 58 13.800 -4.865 -17.944 1.00 25.00 C ATOM 879 C SER A 58 15.205 -4.732 -17.367 1.00 25.00 C ATOM 880 O SER A 58 16.101 -5.504 -17.707 1.00 25.00 O ATOM 881 CB SER A 58 13.641 -3.911 -19.127 1.00 50.00 C ATOM 882 OG SER A 58 14.539 -4.291 -20.160 1.00 50.00 O ATOM 0 H SER A 58 12.072 -3.919 -17.210 1.00 25.00 H new ATOM 0 HA SER A 58 13.650 -5.889 -18.286 1.00 25.00 H new ATOM 0 HB2 SER A 58 12.615 -3.936 -19.494 1.00 50.00 H new ATOM 0 HB3 SER A 58 13.842 -2.887 -18.813 1.00 50.00 H new ATOM 0 HG SER A 58 14.439 -3.682 -20.921 1.00 50.00 H new ATOM 888 N THR A 59 15.389 -3.755 -16.484 1.00 50.00 N ATOM 889 CA THR A 59 16.691 -3.543 -15.861 1.00 50.00 C ATOM 890 C THR A 59 17.006 -4.676 -14.891 1.00 50.00 C ATOM 891 O THR A 59 18.153 -5.110 -14.781 1.00 50.00 O ATOM 892 CB THR A 59 16.702 -2.209 -15.113 1.00 50.00 C ATOM 893 OG1 THR A 59 15.797 -2.275 -14.019 1.00 50.00 O ATOM 894 CG2 THR A 59 16.281 -1.085 -16.059 1.00 50.00 C ATOM 0 H THR A 59 14.662 -3.104 -16.186 1.00 50.00 H new ATOM 0 HA THR A 59 17.451 -3.525 -16.643 1.00 50.00 H new ATOM 0 HB THR A 59 17.707 -2.009 -14.743 1.00 50.00 H new ATOM 0 HG1 THR A 59 14.948 -2.661 -14.320 1.00 50.00 H new ATOM 0 HG21 THR A 59 16.290 -0.136 -15.523 1.00 50.00 H new ATOM 0 HG22 THR A 59 16.976 -1.035 -16.897 1.00 50.00 H new ATOM 0 HG23 THR A 59 15.276 -1.281 -16.433 1.00 50.00 H new ATOM 902 N GLU A 60 15.981 -5.155 -14.191 1.00 50.00 N ATOM 903 CA GLU A 60 16.161 -6.241 -13.234 1.00 50.00 C ATOM 904 C GLU A 60 16.576 -7.523 -13.949 1.00 50.00 C ATOM 905 O GLU A 60 17.324 -8.331 -13.400 1.00 50.00 O ATOM 906 CB GLU A 60 14.863 -6.480 -12.461 1.00 50.00 C ATOM 907 CG GLU A 60 14.537 -5.246 -11.617 1.00 50.00 C ATOM 908 CD GLU A 60 13.283 -5.502 -10.788 1.00 50.00 C ATOM 909 OE1 GLU A 60 12.973 -4.674 -9.947 1.00 50.00 O ATOM 910 OE2 GLU A 60 12.650 -6.522 -11.005 1.00 50.00 O ATOM 0 H GLU A 60 15.024 -4.811 -14.268 1.00 50.00 H new ATOM 0 HA GLU A 60 16.949 -5.957 -12.537 1.00 50.00 H new ATOM 0 HB2 GLU A 60 14.047 -6.686 -13.154 1.00 50.00 H new ATOM 0 HB3 GLU A 60 14.965 -7.356 -11.820 1.00 50.00 H new ATOM 0 HG2 GLU A 60 15.375 -5.011 -10.961 1.00 50.00 H new ATOM 0 HG3 GLU A 60 14.386 -4.382 -12.264 1.00 50.00 H new ATOM 918 N ASP A 61 16.077 -7.698 -15.171 1.00 50.00 N ATOM 919 CA ASP A 61 16.386 -8.883 -15.973 1.00 50.00 C ATOM 920 C ASP A 61 16.623 -10.104 -15.089 1.00 50.00 C ATOM 921 O ASP A 61 17.537 -10.891 -15.333 1.00 50.00 O ATOM 922 CB ASP A 61 17.616 -8.622 -16.851 1.00 50.00 C ATOM 923 CG ASP A 61 18.874 -8.468 -15.998 1.00 50.00 C ATOM 924 OD1 ASP A 61 18.874 -8.948 -14.879 1.00 50.00 O ATOM 925 OD2 ASP A 61 19.821 -7.870 -16.482 1.00 50.00 O ATOM 0 H ASP A 61 15.455 -7.033 -15.630 1.00 50.00 H new ATOM 0 HA ASP A 61 15.527 -9.090 -16.611 1.00 50.00 H new ATOM 0 HB2 ASP A 61 17.747 -9.445 -17.554 1.00 50.00 H new ATOM 0 HB3 ASP A 61 17.460 -7.720 -17.442 1.00 50.00 H new ATOM 931 N ALA A 62 15.792 -10.256 -14.062 1.00 50.00 N ATOM 932 CA ALA A 62 15.918 -11.385 -13.146 1.00 50.00 C ATOM 933 C ALA A 62 17.382 -11.628 -12.790 1.00 50.00 C ATOM 934 O ALA A 62 18.007 -10.714 -12.282 1.00 0.00 O ATOM 935 CB ALA A 62 15.332 -12.644 -13.789 1.00 50.00 C ATOM 936 OXT ALA A 62 17.855 -12.726 -13.032 1.00 0.00 O ATOM 0 H ALA A 62 15.028 -9.616 -13.844 1.00 50.00 H new ATOM 0 HA ALA A 62 15.369 -11.152 -12.234 1.00 50.00 H new ATOM 0 HB1 ALA A 62 15.429 -13.483 -13.100 1.00 50.00 H new ATOM 0 HB2 ALA A 62 14.278 -12.480 -14.015 1.00 50.00 H new ATOM 0 HB3 ALA A 62 15.871 -12.866 -14.710 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 3.194 -5.023 -4.242 1.00 0.00 N ATOM 944 CA ALA B 1 3.530 -4.099 -5.364 1.00 0.00 C ATOM 945 C ALA B 1 2.546 -2.939 -5.377 1.00 0.00 C ATOM 946 O ALA B 1 1.563 -2.933 -4.635 1.00 0.00 O ATOM 947 CB ALA B 1 3.446 -4.858 -6.693 1.00 0.00 C ATOM 0 H1 ALA B 1 3.823 -5.850 -4.273 1.00 0.00 H new ATOM 0 H2 ALA B 1 3.318 -4.528 -3.336 1.00 0.00 H new ATOM 0 H3 ALA B 1 2.206 -5.336 -4.334 1.00 0.00 H new ATOM 0 HA ALA B 1 4.541 -3.715 -5.229 1.00 0.00 H new ATOM 0 HB1 ALA B 1 3.691 -4.184 -7.513 1.00 0.00 H new ATOM 0 HB2 ALA B 1 4.152 -5.689 -6.683 1.00 0.00 H new ATOM 0 HB3 ALA B 1 2.435 -5.242 -6.829 1.00 0.00 H new ATOM 954 N ARG B 2 2.812 -1.965 -6.240 1.00 0.00 N ATOM 955 CA ARG B 2 1.936 -0.808 -6.362 1.00 0.00 C ATOM 956 C ARG B 2 0.812 -1.097 -7.342 1.00 0.00 C ATOM 957 O ARG B 2 0.636 -0.372 -8.322 1.00 0.00 O ATOM 958 CB ARG B 2 2.722 0.408 -6.856 1.00 0.00 C ATOM 959 CG ARG B 2 3.620 0.939 -5.742 1.00 0.00 C ATOM 960 CD ARG B 2 4.273 2.243 -6.207 1.00 0.00 C ATOM 961 NE ARG B 2 5.242 1.977 -7.263 1.00 0.00 N ATOM 962 CZ ARG B 2 6.512 1.706 -6.976 1.00 0.00 C ATOM 963 NH1 ARG B 2 6.902 1.645 -5.731 1.00 0.00 N ATOM 964 NH2 ARG B 2 7.368 1.498 -7.937 1.00 0.00 N ATOM 0 H ARG B 2 3.621 -1.954 -6.861 1.00 0.00 H new ATOM 0 HA ARG B 2 1.518 -0.597 -5.378 1.00 0.00 H new ATOM 0 HB2 ARG B 2 3.326 0.134 -7.721 1.00 0.00 H new ATOM 0 HB3 ARG B 2 2.034 1.188 -7.182 1.00 0.00 H new ATOM 0 HG2 ARG B 2 3.036 1.112 -4.838 1.00 0.00 H new ATOM 0 HG3 ARG B 2 4.385 0.203 -5.492 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.509 2.930 -6.570 1.00 0.00 H new ATOM 0 HD3 ARG B 2 4.766 2.730 -5.366 1.00 0.00 H new ATOM 0 HE ARG B 2 4.941 1.999 -8.237 1.00 0.00 H new ATOM 0 HH11 ARG B 2 6.232 1.805 -4.978 1.00 0.00 H new ATOM 0 HH12 ARG B 2 7.876 1.437 -5.511 1.00 0.00 H new ATOM 0 HH21 ARG B 2 7.064 1.543 -8.910 1.00 0.00 H new ATOM 0 HH22 ARG B 2 8.342 1.290 -7.716 1.00 0.00 H new ATOM 977 N THR B 3 0.046 -2.152 -7.087 1.00 0.00 N ATOM 978 CA THR B 3 -1.048 -2.481 -7.983 1.00 0.00 C ATOM 979 C THR B 3 -2.051 -1.340 -7.993 1.00 0.00 C ATOM 980 O THR B 3 -2.471 -0.859 -6.941 1.00 0.00 O ATOM 981 CB THR B 3 -1.742 -3.778 -7.559 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.766 -4.795 -7.377 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.735 -4.211 -8.649 1.00 0.00 C ATOM 0 H THR B 3 0.159 -2.777 -6.289 1.00 0.00 H new ATOM 0 HA THR B 3 -0.642 -2.628 -8.984 1.00 0.00 H new ATOM 0 HB THR B 3 -2.280 -3.615 -6.625 1.00 0.00 H new ATOM 0 HG1 THR B 3 -1.073 -5.424 -6.692 1.00 0.00 H new ATOM 0 HG21 THR B 3 -3.228 -5.134 -8.346 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.482 -3.430 -8.791 1.00 0.00 H new ATOM 0 HG23 THR B 3 -2.200 -4.376 -9.584 1.00 0.00 H new HETATM 991 N M3L B 4 -2.421 -0.903 -9.188 1.00 0.00 N HETATM 992 CA M3L B 4 -3.365 0.194 -9.341 1.00 0.00 C HETATM 993 CB M3L B 4 -2.732 1.260 -10.247 1.00 0.00 C HETATM 994 CG M3L B 4 -2.884 2.652 -9.638 1.00 0.00 C HETATM 995 CD M3L B 4 -2.543 3.713 -10.697 1.00 0.00 C HETATM 996 CE M3L B 4 -3.803 4.057 -11.506 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.464 4.785 -12.784 1.00 0.00 N HETATM 998 C M3L B 4 -4.662 -0.342 -9.947 1.00 0.00 C HETATM 999 O M3L B 4 -4.758 -0.534 -11.158 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -3.048 3.818 -13.838 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -2.409 5.807 -12.557 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -4.668 5.473 -13.268 1.00 0.00 C HETATM 0 HM33 M3L B 4 -5.454 4.742 -13.456 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -5.007 6.185 -12.516 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -4.437 6.004 -14.192 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -2.759 6.535 -11.825 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -1.507 5.322 -12.184 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -2.186 6.315 -13.496 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -2.170 3.267 -13.500 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -3.862 3.120 -14.033 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -2.807 4.359 -14.753 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -3.903 2.795 -9.279 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -2.225 2.758 -8.776 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -4.345 3.141 -11.742 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -4.467 4.674 -10.901 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -2.152 4.609 -10.216 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -1.763 3.341 -11.361 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -1.675 1.037 -10.395 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -3.204 1.235 -11.229 1.00 0.00 H new HETATM 0 HA M3L B 4 -3.598 0.643 -8.376 1.00 0.00 H new ATOM 1022 N GLN B 5 -5.647 -0.608 -9.090 1.00 0.00 N ATOM 1023 CA GLN B 5 -6.926 -1.156 -9.544 1.00 0.00 C ATOM 1024 C GLN B 5 -8.103 -0.342 -9.016 1.00 0.00 C ATOM 1025 O GLN B 5 -7.924 0.629 -8.281 1.00 0.00 O ATOM 1026 CB GLN B 5 -7.062 -2.609 -9.077 1.00 0.00 C ATOM 1027 CG GLN B 5 -7.068 -2.673 -7.537 1.00 0.00 C ATOM 1028 CD GLN B 5 -5.765 -3.279 -7.024 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -5.643 -4.500 -6.927 1.00 0.00 O ATOM 1030 NE2 GLN B 5 -4.779 -2.492 -6.690 1.00 0.00 N ATOM 0 H GLN B 5 -5.586 -0.454 -8.083 1.00 0.00 H new ATOM 0 HA GLN B 5 -6.941 -1.110 -10.633 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -7.982 -3.041 -9.470 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -6.238 -3.204 -9.470 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -7.197 -1.672 -7.126 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -7.913 -3.270 -7.195 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -4.884 -1.481 -6.772 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -3.904 -2.888 -6.347 1.00 0.00 H new ATOM 1039 N THR B 6 -9.309 -0.748 -9.408 1.00 0.00 N ATOM 1040 CA THR B 6 -10.525 -0.062 -8.985 1.00 0.00 C ATOM 1041 C THR B 6 -11.560 -1.063 -8.470 1.00 0.00 C ATOM 1042 O THR B 6 -11.501 -2.249 -8.794 1.00 0.00 O ATOM 1043 CB THR B 6 -11.108 0.720 -10.167 1.00 0.00 C ATOM 1044 OG1 THR B 6 -12.076 1.646 -9.691 1.00 0.00 O ATOM 1045 CG2 THR B 6 -11.763 -0.247 -11.156 1.00 0.00 C ATOM 0 H THR B 6 -9.469 -1.549 -10.018 1.00 0.00 H new ATOM 0 HA THR B 6 -10.275 0.624 -8.176 1.00 0.00 H new ATOM 0 HB THR B 6 -10.307 1.260 -10.673 1.00 0.00 H new ATOM 0 HG1 THR B 6 -12.448 2.148 -10.446 1.00 0.00 H new ATOM 0 HG21 THR B 6 -12.176 0.314 -11.994 1.00 0.00 H new ATOM 0 HG22 THR B 6 -11.017 -0.952 -11.523 1.00 0.00 H new ATOM 0 HG23 THR B 6 -12.563 -0.793 -10.656 1.00 0.00 H new ATOM 1053 N ALA B 7 -12.505 -0.575 -7.671 1.00 0.00 N ATOM 1054 CA ALA B 7 -13.549 -1.433 -7.117 1.00 0.00 C ATOM 1055 C ALA B 7 -14.832 -0.635 -6.897 1.00 0.00 C ATOM 1056 O ALA B 7 -15.550 -0.847 -5.919 1.00 0.00 O ATOM 1057 CB ALA B 7 -13.085 -2.034 -5.790 1.00 0.00 C ATOM 0 H ALA B 7 -12.570 0.404 -7.394 1.00 0.00 H new ATOM 0 HA ALA B 7 -13.749 -2.236 -7.826 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -13.871 -2.672 -5.385 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -12.185 -2.626 -5.954 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -12.868 -1.233 -5.084 1.00 0.00 H new ATOM 1063 N ARG B 8 -15.109 0.285 -7.814 1.00 0.00 N ATOM 1064 CA ARG B 8 -16.303 1.121 -7.720 1.00 0.00 C ATOM 1065 C ARG B 8 -17.563 0.266 -7.618 1.00 0.00 C ATOM 1066 O ARG B 8 -18.520 0.636 -6.939 1.00 0.00 O ATOM 1067 CB ARG B 8 -16.400 2.026 -8.949 1.00 0.00 C ATOM 1068 CG ARG B 8 -17.564 3.004 -8.775 1.00 0.00 C ATOM 1069 CD ARG B 8 -17.646 3.929 -9.991 1.00 0.00 C ATOM 1070 NE ARG B 8 -18.123 3.191 -11.157 1.00 0.00 N ATOM 1071 CZ ARG B 8 -17.279 2.618 -12.010 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -15.991 2.697 -11.813 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -17.739 1.969 -13.045 1.00 0.00 N ATOM 0 H ARG B 8 -14.526 0.472 -8.630 1.00 0.00 H new ATOM 0 HA ARG B 8 -16.223 1.729 -6.819 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -15.468 2.575 -9.084 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -16.548 1.424 -9.846 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -18.499 2.455 -8.660 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -17.425 3.592 -7.868 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -18.317 4.761 -9.779 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -16.665 4.356 -10.199 1.00 0.00 H new ATOM 0 HE ARG B 8 -19.127 3.113 -11.321 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -15.629 3.200 -11.003 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -15.347 2.256 -12.469 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -18.745 1.902 -13.199 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -17.092 1.529 -13.700 1.00 0.00 H new ATOM 1086 N LYS B 9 -17.561 -0.871 -8.307 1.00 0.00 N ATOM 1087 CA LYS B 9 -18.718 -1.759 -8.296 1.00 0.00 C ATOM 1088 C LYS B 9 -19.083 -2.167 -6.871 1.00 0.00 C ATOM 1089 O LYS B 9 -20.260 -2.306 -6.541 1.00 0.00 O ATOM 1090 CB LYS B 9 -18.424 -3.011 -9.130 1.00 0.00 C ATOM 1091 CG LYS B 9 -17.359 -3.861 -8.431 1.00 0.00 C ATOM 1092 CD LYS B 9 -16.967 -5.031 -9.335 1.00 0.00 C ATOM 1093 CE LYS B 9 -16.177 -6.060 -8.527 1.00 0.00 C ATOM 1094 NZ LYS B 9 -15.098 -5.371 -7.763 1.00 0.00 N ATOM 0 H LYS B 9 -16.779 -1.197 -8.875 1.00 0.00 H new ATOM 0 HA LYS B 9 -19.562 -1.221 -8.728 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -19.336 -3.592 -9.264 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -18.080 -2.725 -10.124 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -16.483 -3.253 -8.205 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -17.742 -4.234 -7.481 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -17.860 -5.493 -9.757 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -16.367 -4.672 -10.172 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -16.841 -6.588 -7.843 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -15.745 -6.807 -9.193 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -14.394 -6.069 -7.450 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -14.638 -4.664 -8.372 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -15.508 -4.898 -6.933 1.00 0.00 H new ATOM 1107 N SER B 10 -18.072 -2.360 -6.029 1.00 0.00 N ATOM 1108 CA SER B 10 -18.315 -2.754 -4.645 1.00 0.00 C ATOM 1109 C SER B 10 -18.670 -1.539 -3.792 1.00 0.00 C ATOM 1110 O SER B 10 -18.206 -0.429 -4.050 1.00 0.00 O ATOM 1111 CB SER B 10 -17.075 -3.436 -4.069 1.00 0.00 C ATOM 1112 OG SER B 10 -16.080 -2.455 -3.807 1.00 0.00 O ATOM 0 H SER B 10 -17.088 -2.252 -6.276 1.00 0.00 H new ATOM 0 HA SER B 10 -19.153 -3.451 -4.631 1.00 0.00 H new ATOM 0 HB2 SER B 10 -17.330 -3.966 -3.151 1.00 0.00 H new ATOM 0 HB3 SER B 10 -16.695 -4.178 -4.771 1.00 0.00 H new ATOM 0 HG SER B 10 -15.983 -1.871 -4.588 1.00 0.00 H new ATOM 1118 N THR B 11 -19.492 -1.763 -2.769 1.00 0.00 N ATOM 1119 CA THR B 11 -19.900 -0.683 -1.876 1.00 0.00 C ATOM 1120 C THR B 11 -19.042 -0.680 -0.616 1.00 0.00 C ATOM 1121 O THR B 11 -18.219 0.213 -0.413 1.00 0.00 O ATOM 1122 CB THR B 11 -21.373 -0.852 -1.493 1.00 0.00 C ATOM 1123 OG1 THR B 11 -22.178 -0.765 -2.661 1.00 0.00 O ATOM 1124 CG2 THR B 11 -21.776 0.248 -0.510 1.00 0.00 C ATOM 0 H THR B 11 -19.886 -2.676 -2.540 1.00 0.00 H new ATOM 0 HA THR B 11 -19.766 0.266 -2.396 1.00 0.00 H new ATOM 0 HB THR B 11 -21.517 -1.825 -1.024 1.00 0.00 H new ATOM 0 HG1 THR B 11 -23.121 -0.875 -2.417 1.00 0.00 H new ATOM 0 HG21 THR B 11 -22.825 0.127 -0.238 1.00 0.00 H new ATOM 0 HG22 THR B 11 -21.159 0.180 0.386 1.00 0.00 H new ATOM 0 HG23 THR B 11 -21.632 1.223 -0.976 1.00 0.00 H new ATOM 1132 N GLY B 12 -19.242 -1.688 0.227 1.00 0.00 N ATOM 1133 CA GLY B 12 -18.484 -1.802 1.468 1.00 0.00 C ATOM 1134 C GLY B 12 -19.135 -2.810 2.409 1.00 0.00 C ATOM 1135 O GLY B 12 -20.122 -2.504 3.076 1.00 0.00 O ATOM 0 H GLY B 12 -19.920 -2.435 0.074 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -17.462 -2.110 1.248 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -18.426 -0.828 1.955 1.00 0.00 H new ATOM 1139 N GLY B 13 -18.577 -4.016 2.455 1.00 0.00 N ATOM 1140 CA GLY B 13 -19.115 -5.064 3.317 1.00 0.00 C ATOM 1141 C GLY B 13 -18.667 -4.867 4.761 1.00 0.00 C ATOM 1142 O GLY B 13 -17.490 -4.624 5.028 1.00 0.00 O ATOM 0 H GLY B 13 -17.759 -4.291 1.911 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -20.204 -5.058 3.266 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -18.784 -6.039 2.960 1.00 0.00 H new ATOM 1146 N LYS B 14 -19.612 -4.979 5.690 1.00 0.00 N ATOM 1147 CA LYS B 14 -19.302 -4.814 7.105 1.00 0.00 C ATOM 1148 C LYS B 14 -18.268 -5.845 7.551 1.00 0.00 C ATOM 1149 O LYS B 14 -17.412 -5.560 8.386 1.00 0.00 O ATOM 1150 CB LYS B 14 -20.572 -4.970 7.942 1.00 0.00 C ATOM 1151 CG LYS B 14 -21.550 -3.843 7.599 1.00 0.00 C ATOM 1152 CD LYS B 14 -22.831 -4.004 8.424 1.00 0.00 C ATOM 1153 CE LYS B 14 -22.533 -3.760 9.908 1.00 0.00 C ATOM 1154 NZ LYS B 14 -23.781 -3.319 10.594 1.00 0.00 N ATOM 0 H LYS B 14 -20.591 -5.182 5.490 1.00 0.00 H new ATOM 0 HA LYS B 14 -18.891 -3.815 7.252 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -21.033 -5.938 7.746 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -20.327 -4.943 9.004 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -21.092 -2.876 7.805 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -21.786 -3.864 6.535 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -23.588 -3.301 8.076 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -23.239 -5.005 8.286 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -22.153 -4.672 10.369 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -21.758 -3.001 10.015 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -23.583 -3.152 11.601 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -24.124 -2.439 10.158 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -24.507 -4.057 10.502 1.00 0.00 H new ATOM 1167 N ALA B 15 -18.358 -7.046 6.985 1.00 0.00 N ATOM 1168 CA ALA B 15 -17.429 -8.121 7.328 1.00 0.00 C ATOM 1169 C ALA B 15 -16.420 -8.332 6.205 1.00 0.00 C ATOM 1170 O ALA B 15 -15.922 -9.439 6.083 1.00 0.00 O ATOM 1171 CB ALA B 15 -18.200 -9.419 7.571 1.00 0.00 C ATOM 1172 OXT ALA B 15 -16.160 -7.384 5.483 1.00 0.00 O ATOM 0 H ALA B 15 -19.061 -7.299 6.290 1.00 0.00 H new ATOM 0 HA ALA B 15 -16.895 -7.840 8.236 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -17.501 -10.215 7.826 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -18.903 -9.277 8.392 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -18.747 -9.692 6.668 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 8.636 -1.084 -13.021 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 -1.912 -0.207 -22.439 1.00 0.00 ZN