USER MOD reduce.3.24.130724 H: found=0, std=0, add=582, rem=0, adj=27 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 Set 1.1: A 58 SER OG : rot -59:sc= 0.758 USER MOD Set 1.2: A 59 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 11 CYS SG : rot 143:sc= -46.5! USER MOD Set 2.2: A 13 CYS SG : rot -85:sc= -37.8! USER MOD Set 2.3: A 34 HIS : no HE2:sc= -25.7! C(o=-1.5e+02!,f=-2.2e+02!) USER MOD Set 2.4: A 37 CYS SG : rot -129:sc= -41.9! USER MOD Set 3.1: A 29 CYS SG : rot -158:sc= -54.3! USER MOD Set 3.2: A 31 ASN : amide:sc= -8.82! C(o=-1.6e+02!,f=-1.7e+02!) USER MOD Set 3.3: A 33 TYR OH : rot 41:sc= -4.17! USER MOD Set 3.4: A 53 CYS SG : rot -156:sc= -46.7! USER MOD Set 3.5: A 56 CYS SG : rot 26:sc= -46.7! USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.13 (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 150:sc= -0.0956 USER MOD Single : A 14 LYS NZ :NH3+ -152:sc= -0.135 (180deg=-0.798) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.573 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 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.763 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN :FLIP amide:sc= -7.29! C(o=-10!,f=-7.3!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -26:sc= -0.947 USER MOD Single : A 55 GLN : amide:sc=-0.000536 K(o=-0.00054,f=-1.3) USER MOD Single : A 57 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : B 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 THR OG1 : rot 120:sc= -1.17 USER MOD Single : B 5 GLN : amide:sc= -3.16! C(o=-3.2!,f=-3.6!) USER MOD Single : B 6 THR OG1 : rot -116:sc= 0.00859 USER MOD Single : B 9 LYS NZ :NH3+ 150:sc= -0.26 (180deg=-1.32!) USER MOD Single : B 10 SER OG : rot 14:sc= 0.551 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 10.293 7.708 -19.396 1.00 0.00 N ATOM 2 CA GLY A 1 11.700 7.241 -19.551 1.00 0.00 C ATOM 3 C GLY A 1 12.627 8.137 -18.736 1.00 0.00 C ATOM 4 O GLY A 1 12.172 8.943 -17.925 1.00 0.00 O ATOM 0 H1 GLY A 1 9.700 6.920 -19.065 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.259 8.483 -18.703 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.937 8.047 -20.312 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.790 6.207 -19.217 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.988 7.263 -20.602 1.00 0.00 H new ATOM 9 N PRO A 2 13.909 8.008 -18.940 1.00 0.00 N ATOM 10 CA PRO A 2 14.928 8.820 -18.212 1.00 0.00 C ATOM 11 C PRO A 2 14.652 10.318 -18.327 1.00 0.00 C ATOM 12 O PRO A 2 14.193 10.797 -19.364 1.00 0.00 O ATOM 13 CB PRO A 2 16.251 8.452 -18.894 1.00 0.00 C ATOM 14 CG PRO A 2 16.015 7.120 -19.529 1.00 0.00 C ATOM 15 CD PRO A 2 14.530 7.070 -19.886 1.00 0.00 C ATOM 0 HA PRO A 2 14.929 8.611 -17.142 1.00 0.00 H new ATOM 0 HB2 PRO A 2 16.530 9.198 -19.638 1.00 0.00 H new ATOM 0 HB3 PRO A 2 17.065 8.403 -18.171 1.00 0.00 H new ATOM 0 HG2 PRO A 2 16.633 6.999 -20.419 1.00 0.00 H new ATOM 0 HG3 PRO A 2 16.278 6.312 -18.846 1.00 0.00 H new ATOM 0 HD2 PRO A 2 14.357 7.371 -20.919 1.00 0.00 H new ATOM 0 HD3 PRO A 2 14.126 6.064 -19.775 1.00 0.00 H new ATOM 23 N LEU A 3 14.938 11.051 -17.256 1.00 0.00 N ATOM 24 CA LEU A 3 14.718 12.492 -17.248 1.00 0.00 C ATOM 25 C LEU A 3 13.292 12.821 -17.675 1.00 0.00 C ATOM 26 O LEU A 3 13.035 13.873 -18.261 1.00 0.00 O ATOM 27 CB LEU A 3 15.708 13.172 -18.197 1.00 0.00 C ATOM 28 CG LEU A 3 17.124 12.669 -17.910 1.00 0.00 C ATOM 29 CD1 LEU A 3 18.122 13.423 -18.792 1.00 0.00 C ATOM 30 CD2 LEU A 3 17.468 12.908 -16.436 1.00 0.00 C ATOM 0 H LEU A 3 15.320 10.674 -16.388 1.00 0.00 H new ATOM 0 HA LEU A 3 14.872 12.860 -16.234 1.00 0.00 H new ATOM 0 HB2 LEU A 3 15.439 12.960 -19.232 1.00 0.00 H new ATOM 0 HB3 LEU A 3 15.663 14.254 -18.071 1.00 0.00 H new ATOM 0 HG LEU A 3 17.178 11.602 -18.126 1.00 0.00 H new ATOM 0 HD11 LEU A 3 19.131 13.065 -18.588 1.00 0.00 H new ATOM 0 HD12 LEU A 3 17.882 13.252 -19.841 1.00 0.00 H new ATOM 0 HD13 LEU A 3 18.065 14.490 -18.576 1.00 0.00 H new ATOM 0 HD21 LEU A 3 18.477 12.549 -16.235 1.00 0.00 H new ATOM 0 HD22 LEU A 3 17.412 13.974 -16.218 1.00 0.00 H new ATOM 0 HD23 LEU A 3 16.759 12.371 -15.805 1.00 0.00 H new ATOM 42 N GLY A 4 12.365 11.914 -17.375 1.00 50.00 N ATOM 43 CA GLY A 4 10.960 12.112 -17.729 1.00 50.00 C ATOM 44 C GLY A 4 10.090 12.189 -16.478 1.00 50.00 C ATOM 45 O GLY A 4 9.038 11.555 -16.402 1.00 50.00 O ATOM 0 H GLY A 4 12.559 11.038 -16.890 1.00 50.00 H new ATOM 0 HA2 GLY A 4 10.852 13.029 -18.309 1.00 50.00 H new ATOM 0 HA3 GLY A 4 10.621 11.292 -18.363 1.00 50.00 H new ATOM 49 N SER A 5 10.538 12.967 -15.498 1.00 50.00 N ATOM 50 CA SER A 5 9.795 13.117 -14.253 1.00 50.00 C ATOM 51 C SER A 5 8.414 13.712 -14.511 1.00 50.00 C ATOM 52 O SER A 5 7.483 13.499 -13.734 1.00 50.00 O ATOM 53 CB SER A 5 10.566 14.022 -13.291 1.00 50.00 C ATOM 54 OG SER A 5 10.606 15.341 -13.819 1.00 50.00 O ATOM 0 H SER A 5 11.406 13.500 -15.541 1.00 50.00 H new ATOM 0 HA SER A 5 9.673 12.129 -13.810 1.00 50.00 H new ATOM 0 HB2 SER A 5 10.087 14.024 -12.312 1.00 50.00 H new ATOM 0 HB3 SER A 5 11.578 13.643 -13.150 1.00 50.00 H new ATOM 0 HG SER A 5 11.098 15.925 -13.204 1.00 50.00 H new ATOM 60 N ASP A 6 8.285 14.454 -15.606 1.00 50.00 N ATOM 61 CA ASP A 6 7.006 15.068 -15.947 1.00 50.00 C ATOM 62 C ASP A 6 5.915 14.007 -16.043 1.00 50.00 C ATOM 63 O ASP A 6 6.207 12.815 -16.135 1.00 50.00 O ATOM 64 CB ASP A 6 7.122 15.814 -17.278 1.00 50.00 C ATOM 65 CG ASP A 6 7.467 14.836 -18.397 1.00 50.00 C ATOM 66 OD1 ASP A 6 7.824 15.296 -19.470 1.00 50.00 O ATOM 67 OD2 ASP A 6 7.372 13.642 -18.164 1.00 50.00 O ATOM 0 H ASP A 6 9.040 14.643 -16.265 1.00 50.00 H new ATOM 0 HA ASP A 6 6.740 15.775 -15.161 1.00 50.00 H new ATOM 0 HB2 ASP A 6 6.183 16.320 -17.503 1.00 50.00 H new ATOM 0 HB3 ASP A 6 7.891 16.584 -17.207 1.00 50.00 H new ATOM 73 N THR A 7 4.659 14.444 -16.013 1.00 50.00 N ATOM 74 CA THR A 7 3.540 13.510 -16.087 1.00 50.00 C ATOM 75 C THR A 7 3.261 13.115 -17.531 1.00 50.00 C ATOM 76 O THR A 7 3.139 13.970 -18.409 1.00 50.00 O ATOM 77 CB THR A 7 2.287 14.148 -15.486 1.00 50.00 C ATOM 78 OG1 THR A 7 2.585 14.644 -14.189 1.00 50.00 O ATOM 79 CG2 THR A 7 1.178 13.099 -15.390 1.00 50.00 C ATOM 0 H THR A 7 4.393 15.426 -15.939 1.00 50.00 H new ATOM 0 HA THR A 7 3.804 12.616 -15.522 1.00 50.00 H new ATOM 0 HB THR A 7 1.956 14.969 -16.121 1.00 50.00 H new ATOM 0 HG1 THR A 7 1.783 15.055 -13.804 1.00 50.00 H new ATOM 0 HG21 THR A 7 0.284 13.553 -14.962 1.00 50.00 H new ATOM 0 HG22 THR A 7 0.950 12.718 -16.386 1.00 50.00 H new ATOM 0 HG23 THR A 7 1.508 12.278 -14.754 1.00 50.00 H new ATOM 87 N LYS A 8 3.160 11.812 -17.764 1.00 25.00 N ATOM 88 CA LYS A 8 2.894 11.290 -19.101 1.00 25.00 C ATOM 89 C LYS A 8 1.865 10.167 -19.032 1.00 25.00 C ATOM 90 O LYS A 8 1.341 9.858 -17.961 1.00 25.00 O ATOM 91 CB LYS A 8 4.183 10.754 -19.731 1.00 50.00 C ATOM 92 CG LYS A 8 5.173 11.905 -19.993 1.00 50.00 C ATOM 93 CD LYS A 8 5.234 12.214 -21.494 1.00 50.00 C ATOM 94 CE LYS A 8 3.896 12.795 -21.951 1.00 50.00 C ATOM 95 NZ LYS A 8 4.053 13.394 -23.307 1.00 50.00 N ATOM 0 H LYS A 8 3.258 11.096 -17.044 1.00 25.00 H new ATOM 0 HA LYS A 8 2.505 12.103 -19.714 1.00 25.00 H new ATOM 0 HB2 LYS A 8 4.639 10.017 -19.070 1.00 50.00 H new ATOM 0 HB3 LYS A 8 3.953 10.244 -20.666 1.00 50.00 H new ATOM 0 HG2 LYS A 8 4.864 12.794 -19.443 1.00 50.00 H new ATOM 0 HG3 LYS A 8 6.164 11.633 -19.629 1.00 50.00 H new ATOM 0 HD2 LYS A 8 6.038 12.921 -21.698 1.00 50.00 H new ATOM 0 HD3 LYS A 8 5.458 11.306 -22.054 1.00 50.00 H new ATOM 0 HE2 LYS A 8 3.136 12.014 -21.972 1.00 50.00 H new ATOM 0 HE3 LYS A 8 3.555 13.552 -21.244 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 3.143 13.790 -23.619 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 4.766 14.150 -23.272 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 4.360 12.660 -23.977 1.00 50.00 H new ATOM 108 N LEU A 9 1.585 9.557 -20.178 1.00 16.66 N ATOM 109 CA LEU A 9 0.621 8.465 -20.229 1.00 16.66 C ATOM 110 C LEU A 9 1.097 7.293 -19.389 1.00 16.66 C ATOM 111 O LEU A 9 2.281 7.177 -19.072 1.00 16.66 O ATOM 112 CB LEU A 9 0.437 7.979 -21.664 1.00 25.00 C ATOM 113 CG LEU A 9 -0.032 9.128 -22.555 1.00 25.00 C ATOM 114 CD1 LEU A 9 0.020 8.690 -24.020 1.00 50.00 C ATOM 115 CD2 LEU A 9 -1.471 9.493 -22.193 1.00 50.00 C ATOM 0 H LEU A 9 2.007 9.797 -21.075 1.00 16.66 H new ATOM 0 HA LEU A 9 -0.324 8.842 -19.839 1.00 16.66 H new ATOM 0 HB2 LEU A 9 1.376 7.576 -22.042 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -0.291 7.168 -21.690 1.00 25.00 H new ATOM 0 HG LEU A 9 0.617 9.991 -22.407 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -0.314 9.509 -24.657 1.00 50.00 H new ATOM 0 HD12 LEU A 9 1.043 8.420 -24.283 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -0.631 7.828 -24.165 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -1.809 10.313 -22.827 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -2.115 8.627 -22.345 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -1.517 9.800 -21.148 1.00 50.00 H new ATOM 127 N TYR A 10 0.162 6.423 -19.038 1.00 25.00 N ATOM 128 CA TYR A 10 0.476 5.254 -18.242 1.00 25.00 C ATOM 129 C TYR A 10 0.986 4.133 -19.146 1.00 25.00 C ATOM 130 O TYR A 10 2.168 4.055 -19.484 1.00 25.00 O ATOM 131 CB TYR A 10 -0.812 4.806 -17.551 1.00 25.00 C ATOM 132 CG TYR A 10 -1.567 6.021 -17.066 1.00 25.00 C ATOM 133 CD1 TYR A 10 -0.931 6.989 -16.281 1.00 25.00 C ATOM 134 CD2 TYR A 10 -2.911 6.177 -17.399 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.632 8.104 -15.832 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.607 7.294 -16.950 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.973 8.260 -16.168 1.00 25.00 C ATOM 138 OH TYR A 10 -3.674 9.364 -15.726 1.00 25.00 O ATOM 0 H TYR A 10 -0.822 6.508 -19.294 1.00 25.00 H new ATOM 0 HA TYR A 10 1.248 5.488 -17.509 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.429 4.233 -18.243 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.579 4.150 -16.712 1.00 25.00 H new ATOM 0 HD1 TYR A 10 0.111 6.870 -16.022 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.410 5.434 -18.003 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -1.136 8.846 -15.224 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.648 7.415 -17.209 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.375 9.587 -16.373 1.00 25.00 H new ATOM 148 N CYS A 11 0.052 3.287 -19.515 1.00 16.66 N ATOM 149 CA CYS A 11 0.276 2.147 -20.368 1.00 16.66 C ATOM 150 C CYS A 11 1.286 2.436 -21.451 1.00 16.66 C ATOM 151 O CYS A 11 1.140 3.366 -22.243 1.00 16.66 O ATOM 152 CB CYS A 11 -1.085 1.800 -20.985 1.00 16.66 C ATOM 153 SG CYS A 11 -0.964 0.527 -22.300 1.00 16.66 S ATOM 0 H CYS A 11 -0.919 3.379 -19.217 1.00 16.66 H new ATOM 0 HA CYS A 11 0.685 1.319 -19.789 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.754 1.444 -20.202 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.532 2.703 -21.400 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.994 -0.263 -22.235 1.00 16.66 H new ATOM 158 N ILE A 12 2.301 1.582 -21.491 1.00 16.66 N ATOM 159 CA ILE A 12 3.336 1.684 -22.490 1.00 16.66 C ATOM 160 C ILE A 12 2.651 1.706 -23.845 1.00 16.66 C ATOM 161 O ILE A 12 3.269 1.909 -24.889 1.00 16.66 O ATOM 162 CB ILE A 12 4.278 0.474 -22.349 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.573 -0.798 -22.845 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.634 0.291 -20.865 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.543 -1.982 -22.817 1.00 50.00 C ATOM 0 H ILE A 12 2.422 0.810 -20.836 1.00 16.66 H new ATOM 0 HA ILE A 12 3.934 2.588 -22.374 1.00 16.66 H new ATOM 0 HB ILE A 12 5.177 0.647 -22.940 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.708 -1.012 -22.217 1.00 50.00 H new ATOM 0 HG13 ILE A 12 3.202 -0.646 -23.859 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.301 -0.564 -20.754 1.00 50.00 H new ATOM 0 HG22 ILE A 12 5.130 1.189 -20.496 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.724 0.118 -20.291 1.00 50.00 H new ATOM 0 HD11 ILE A 12 4.033 -2.878 -23.170 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.395 -1.770 -23.464 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.893 -2.142 -21.797 1.00 50.00 H new ATOM 177 N CYS A 13 1.340 1.485 -23.780 1.00 16.66 N ATOM 178 CA CYS A 13 0.487 1.459 -24.947 1.00 16.66 C ATOM 179 C CYS A 13 -0.030 2.870 -25.284 1.00 16.66 C ATOM 180 O CYS A 13 -0.485 3.106 -26.401 1.00 16.66 O ATOM 181 CB CYS A 13 -0.683 0.490 -24.690 1.00 16.66 C ATOM 182 SG CYS A 13 -0.863 0.149 -22.880 1.00 16.66 S ATOM 0 H CYS A 13 0.844 1.318 -22.905 1.00 16.66 H new ATOM 0 HA CYS A 13 1.061 1.112 -25.806 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.608 0.917 -25.079 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.513 -0.444 -25.226 1.00 16.66 H new ATOM 0 HG CYS A 13 -0.061 -0.815 -22.538 1.00 16.66 H new ATOM 187 N LYS A 14 0.073 3.806 -24.323 1.00 16.66 N ATOM 188 CA LYS A 14 -0.353 5.197 -24.542 1.00 16.66 C ATOM 189 C LYS A 14 -1.867 5.384 -24.393 1.00 16.66 C ATOM 190 O LYS A 14 -2.584 5.468 -25.390 1.00 16.66 O ATOM 191 CB LYS A 14 0.080 5.674 -25.933 1.00 25.00 C ATOM 192 CG LYS A 14 1.598 5.538 -26.072 1.00 25.00 C ATOM 193 CD LYS A 14 2.039 6.097 -27.426 1.00 25.00 C ATOM 194 CE LYS A 14 3.536 5.844 -27.617 1.00 25.00 C ATOM 195 NZ LYS A 14 4.276 6.313 -26.411 1.00 25.00 N ATOM 0 H LYS A 14 0.446 3.624 -23.391 1.00 16.66 H new ATOM 0 HA LYS A 14 0.132 5.795 -23.770 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -0.420 5.086 -26.702 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -0.218 6.712 -26.082 1.00 25.00 H new ATOM 0 HG2 LYS A 14 2.097 6.075 -25.265 1.00 25.00 H new ATOM 0 HG3 LYS A 14 1.889 4.491 -25.987 1.00 25.00 H new ATOM 0 HD2 LYS A 14 1.474 5.624 -28.229 1.00 25.00 H new ATOM 0 HD3 LYS A 14 1.830 7.166 -27.476 1.00 25.00 H new ATOM 0 HE2 LYS A 14 3.719 4.782 -27.779 1.00 25.00 H new ATOM 0 HE3 LYS A 14 3.894 6.368 -28.503 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 5.241 6.591 -26.682 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 3.783 7.130 -25.998 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 4.321 5.545 -25.711 1.00 25.00 H new ATOM 208 N THR A 15 -2.349 5.468 -23.148 1.00 25.00 N ATOM 209 CA THR A 15 -3.783 5.668 -22.911 1.00 25.00 C ATOM 210 C THR A 15 -4.039 6.425 -21.597 1.00 25.00 C ATOM 211 O THR A 15 -3.319 6.239 -20.616 1.00 25.00 O ATOM 212 CB THR A 15 -4.504 4.308 -22.892 1.00 50.00 C ATOM 213 OG1 THR A 15 -5.756 4.433 -23.550 1.00 50.00 O ATOM 214 CG2 THR A 15 -4.731 3.842 -21.449 1.00 50.00 C ATOM 0 H THR A 15 -1.780 5.402 -22.304 1.00 25.00 H new ATOM 0 HA THR A 15 -4.178 6.277 -23.724 1.00 25.00 H new ATOM 0 HB THR A 15 -3.885 3.572 -23.405 1.00 50.00 H new ATOM 0 HG1 THR A 15 -6.218 3.569 -23.542 1.00 50.00 H new ATOM 0 HG21 THR A 15 -5.242 2.879 -21.454 1.00 50.00 H new ATOM 0 HG22 THR A 15 -3.770 3.741 -20.944 1.00 50.00 H new ATOM 0 HG23 THR A 15 -5.342 4.574 -20.922 1.00 50.00 H new ATOM 222 N PRO A 16 -5.066 7.251 -21.563 1.00 50.00 N ATOM 223 CA PRO A 16 -5.449 8.032 -20.345 1.00 50.00 C ATOM 224 C PRO A 16 -6.100 7.143 -19.287 1.00 50.00 C ATOM 225 O PRO A 16 -6.390 5.975 -19.546 1.00 50.00 O ATOM 226 CB PRO A 16 -6.443 9.066 -20.878 1.00 50.00 C ATOM 227 CG PRO A 16 -7.058 8.422 -22.076 1.00 50.00 C ATOM 228 CD PRO A 16 -5.973 7.533 -22.688 1.00 50.00 C ATOM 0 HA PRO A 16 -4.587 8.482 -19.852 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -7.197 9.312 -20.130 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -5.942 9.997 -21.143 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.931 7.833 -21.796 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.395 9.172 -22.791 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.394 6.616 -23.100 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.454 8.040 -23.502 1.00 50.00 H new ATOM 236 N TYR A 17 -6.311 7.680 -18.087 1.00 25.00 N ATOM 237 CA TYR A 17 -6.900 6.887 -17.021 1.00 25.00 C ATOM 238 C TYR A 17 -8.374 6.676 -17.245 1.00 25.00 C ATOM 239 O TYR A 17 -9.137 7.619 -17.461 1.00 25.00 O ATOM 240 CB TYR A 17 -6.724 7.560 -15.661 1.00 25.00 C ATOM 241 CG TYR A 17 -6.924 6.567 -14.518 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.180 5.200 -14.754 1.00 25.00 C ATOM 243 CD2 TYR A 17 -6.840 7.026 -13.200 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.351 4.319 -13.680 1.00 50.00 C ATOM 245 CE2 TYR A 17 -7.015 6.137 -12.134 1.00 25.00 C ATOM 246 CZ TYR A 17 -7.270 4.789 -12.371 1.00 50.00 C ATOM 247 OH TYR A 17 -7.440 3.920 -11.313 1.00 50.00 O ATOM 0 H TYR A 17 -6.087 8.643 -17.835 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.381 5.929 -17.030 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.727 7.996 -15.596 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.437 8.378 -15.563 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.244 4.832 -15.767 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.640 8.069 -13.004 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.546 3.273 -13.866 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -6.952 6.499 -11.119 1.00 25.00 H new ATOM 0 HH TYR A 17 -7.351 4.411 -10.469 1.00 50.00 H new ATOM 257 N ASP A 18 -8.760 5.431 -17.157 1.00 25.00 N ATOM 258 CA ASP A 18 -10.143 5.053 -17.310 1.00 25.00 C ATOM 259 C ASP A 18 -10.473 3.961 -16.307 1.00 25.00 C ATOM 260 O ASP A 18 -9.870 2.888 -16.325 1.00 25.00 O ATOM 261 CB ASP A 18 -10.376 4.564 -18.733 1.00 50.00 C ATOM 262 CG ASP A 18 -10.511 5.748 -19.687 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.601 5.513 -20.881 1.00 50.00 O ATOM 264 OD2 ASP A 18 -10.526 6.871 -19.211 1.00 50.00 O ATOM 0 H ASP A 18 -8.128 4.651 -16.978 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.791 5.909 -17.125 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.547 3.929 -19.046 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.278 3.953 -18.771 1.00 50.00 H new ATOM 270 N GLU A 19 -11.429 4.235 -15.426 1.00 25.00 N ATOM 271 CA GLU A 19 -11.817 3.255 -14.422 1.00 25.00 C ATOM 272 C GLU A 19 -12.215 1.954 -15.107 1.00 25.00 C ATOM 273 O GLU A 19 -12.618 0.989 -14.460 1.00 25.00 O ATOM 274 CB GLU A 19 -12.981 3.788 -13.586 1.00 50.00 C ATOM 275 CG GLU A 19 -12.557 5.081 -12.887 1.00 50.00 C ATOM 276 CD GLU A 19 -13.689 5.586 -11.999 1.00 50.00 C ATOM 277 OE1 GLU A 19 -13.596 5.408 -10.795 1.00 50.00 O ATOM 278 OE2 GLU A 19 -14.632 6.144 -12.535 1.00 50.00 O ATOM 0 H GLU A 19 -11.943 5.115 -15.387 1.00 25.00 H new ATOM 0 HA GLU A 19 -10.972 3.068 -13.760 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.846 3.973 -14.223 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.283 3.045 -12.848 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.664 4.905 -12.288 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.299 5.838 -13.628 1.00 50.00 H new ATOM 286 N SER A 20 -12.064 1.940 -16.428 1.00 50.00 N ATOM 287 CA SER A 20 -12.370 0.759 -17.226 1.00 50.00 C ATOM 288 C SER A 20 -11.082 -0.013 -17.433 1.00 50.00 C ATOM 289 O SER A 20 -11.073 -1.237 -17.568 1.00 50.00 O ATOM 290 CB SER A 20 -12.959 1.165 -18.576 1.00 50.00 C ATOM 291 OG SER A 20 -14.159 1.897 -18.362 1.00 50.00 O ATOM 0 H SER A 20 -11.730 2.737 -16.970 1.00 50.00 H new ATOM 0 HA SER A 20 -13.105 0.141 -16.710 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.243 1.771 -19.131 1.00 50.00 H new ATOM 0 HB3 SER A 20 -13.162 0.280 -19.179 1.00 50.00 H new ATOM 0 HG SER A 20 -14.540 2.161 -19.226 1.00 50.00 H new ATOM 297 N LYS A 21 -9.991 0.739 -17.416 1.00 16.66 N ATOM 298 CA LYS A 21 -8.666 0.187 -17.557 1.00 16.66 C ATOM 299 C LYS A 21 -8.155 -0.142 -16.181 1.00 16.66 C ATOM 300 O LYS A 21 -8.223 0.685 -15.272 1.00 16.66 O ATOM 301 CB LYS A 21 -7.751 1.240 -18.181 1.00 16.66 C ATOM 302 CG LYS A 21 -7.115 0.712 -19.465 1.00 16.66 C ATOM 303 CD LYS A 21 -7.982 1.107 -20.677 1.00 25.00 C ATOM 304 CE LYS A 21 -9.093 0.073 -20.884 1.00 50.00 C ATOM 305 NZ LYS A 21 -9.902 0.447 -22.077 1.00 50.00 N ATOM 0 H LYS A 21 -10.008 1.753 -17.303 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.687 -0.702 -18.187 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.322 2.143 -18.397 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -6.972 1.518 -17.471 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.110 1.118 -19.577 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -7.017 -0.372 -19.414 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -8.417 2.094 -20.518 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -7.363 1.172 -21.572 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -8.661 -0.918 -21.020 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -9.729 0.025 -20.000 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -10.657 -0.254 -22.218 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -10.325 1.386 -21.929 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -9.290 0.471 -22.918 1.00 50.00 H new ATOM 318 N PHE A 22 -7.634 -1.331 -16.024 1.00 16.66 N ATOM 319 CA PHE A 22 -7.106 -1.720 -14.745 1.00 16.66 C ATOM 320 C PHE A 22 -5.610 -1.715 -14.815 1.00 16.66 C ATOM 321 O PHE A 22 -5.020 -2.064 -15.837 1.00 16.66 O ATOM 322 CB PHE A 22 -7.631 -3.051 -14.347 1.00 16.66 C ATOM 323 CG PHE A 22 -7.092 -4.055 -15.295 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.593 -4.110 -16.590 1.00 16.66 C ATOM 325 CD2 PHE A 22 -6.062 -4.892 -14.895 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.063 -5.013 -17.495 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.518 -5.794 -15.793 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.018 -5.860 -17.105 1.00 16.66 C ATOM 0 H PHE A 22 -7.565 -2.038 -16.756 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.423 -1.010 -13.982 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.331 -3.290 -13.327 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.721 -3.053 -14.368 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.394 -3.450 -16.889 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.685 -4.840 -13.884 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.455 -5.064 -18.500 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.712 -6.445 -15.487 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.598 -6.562 -17.810 1.00 16.66 H new ATOM 338 N TYR A 23 -5.009 -1.209 -13.768 1.00 16.66 N ATOM 339 CA TYR A 23 -3.587 -1.029 -13.763 1.00 16.66 C ATOM 340 C TYR A 23 -2.805 -1.806 -12.754 1.00 16.66 C ATOM 341 O TYR A 23 -3.302 -2.376 -11.780 1.00 16.66 O ATOM 342 CB TYR A 23 -3.336 0.421 -13.489 1.00 16.66 C ATOM 343 CG TYR A 23 -3.978 1.190 -14.574 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.307 1.570 -14.460 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.252 1.503 -15.708 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.907 2.275 -15.486 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.844 2.209 -16.730 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.175 2.602 -16.632 1.00 50.00 C ATOM 349 OH TYR A 23 -5.764 3.317 -17.655 1.00 50.00 O ATOM 0 H TYR A 23 -5.483 -0.917 -12.914 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.246 -1.395 -14.731 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.747 0.706 -12.521 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.266 0.626 -13.454 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.870 1.316 -13.574 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.221 1.194 -15.792 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.942 2.574 -15.403 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.273 2.459 -17.612 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.112 3.458 -18.373 1.00 50.00 H new ATOM 359 N ILE A 24 -1.535 -1.702 -13.022 1.00 16.66 N ATOM 360 CA ILE A 24 -0.479 -2.263 -12.205 1.00 16.66 C ATOM 361 C ILE A 24 0.670 -1.264 -12.244 1.00 16.66 C ATOM 362 O ILE A 24 1.060 -0.821 -13.332 1.00 16.66 O ATOM 363 CB ILE A 24 0.006 -3.632 -12.717 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.492 -3.511 -14.164 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.096 -4.703 -12.617 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.555 -2.819 -15.041 1.00 16.66 C ATOM 0 H ILE A 24 -1.186 -1.208 -13.843 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.852 -2.432 -11.195 1.00 16.66 H new ATOM 0 HB ILE A 24 0.833 -3.948 -12.082 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.424 -2.947 -14.192 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.707 -4.502 -14.563 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.714 -5.654 -12.988 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.401 -4.815 -11.577 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.955 -4.399 -13.216 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.183 -2.747 -16.063 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.478 -3.398 -15.031 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.750 -1.819 -14.654 1.00 16.66 H new ATOM 378 N GLY A 25 1.176 -0.864 -11.080 1.00 16.66 N ATOM 379 CA GLY A 25 2.240 0.129 -11.038 1.00 16.66 C ATOM 380 C GLY A 25 3.637 -0.485 -10.932 1.00 16.66 C ATOM 381 O GLY A 25 3.934 -1.249 -10.013 1.00 16.66 O ATOM 0 H GLY A 25 0.871 -1.207 -10.169 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.189 0.745 -11.936 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.076 0.791 -10.188 1.00 16.66 H new ATOM 385 N CYS A 26 4.489 -0.095 -11.873 1.00 16.66 N ATOM 386 CA CYS A 26 5.868 -0.525 -11.928 1.00 16.66 C ATOM 387 C CYS A 26 6.508 -0.382 -10.545 1.00 16.66 C ATOM 388 O CYS A 26 6.565 0.718 -9.995 1.00 16.66 O ATOM 389 CB CYS A 26 6.567 0.411 -12.926 1.00 16.66 C ATOM 390 SG CYS A 26 7.916 -0.438 -13.855 1.00 16.66 S ATOM 0 H CYS A 26 4.230 0.539 -12.628 1.00 16.66 H new ATOM 0 HA CYS A 26 5.952 -1.568 -12.233 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.833 0.800 -13.631 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.980 1.266 -12.391 1.00 16.66 H new ATOM 395 N ASP A 27 6.977 -1.488 -9.979 1.00 16.66 N ATOM 396 CA ASP A 27 7.587 -1.437 -8.657 1.00 16.66 C ATOM 397 C ASP A 27 8.696 -0.392 -8.619 1.00 16.66 C ATOM 398 O ASP A 27 8.808 0.360 -7.654 1.00 16.66 O ATOM 399 CB ASP A 27 8.155 -2.802 -8.277 1.00 25.00 C ATOM 400 CG ASP A 27 8.620 -2.788 -6.826 1.00 25.00 C ATOM 401 OD1 ASP A 27 8.391 -1.791 -6.161 1.00 25.00 O ATOM 402 OD2 ASP A 27 9.201 -3.772 -6.400 1.00 25.00 O ATOM 0 H ASP A 27 6.948 -2.414 -10.405 1.00 16.66 H new ATOM 0 HA ASP A 27 6.815 -1.161 -7.939 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.397 -3.572 -8.417 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.989 -3.053 -8.932 1.00 25.00 H new ATOM 408 N ARG A 28 9.505 -0.337 -9.678 1.00 16.66 N ATOM 409 CA ARG A 28 10.583 0.647 -9.736 1.00 16.66 C ATOM 410 C ARG A 28 10.344 1.652 -10.855 1.00 16.66 C ATOM 411 O ARG A 28 10.941 2.728 -10.852 1.00 16.66 O ATOM 412 CB ARG A 28 11.944 -0.026 -9.930 1.00 16.66 C ATOM 413 CG ARG A 28 11.904 -0.980 -11.128 1.00 16.66 C ATOM 414 CD ARG A 28 11.752 -2.428 -10.646 1.00 50.00 C ATOM 415 NE ARG A 28 12.682 -2.709 -9.557 1.00 50.00 N ATOM 416 CZ ARG A 28 12.769 -3.922 -9.022 1.00 50.00 C ATOM 417 NH1 ARG A 28 12.015 -4.890 -9.473 1.00 50.00 N ATOM 418 NH2 ARG A 28 13.608 -4.149 -8.049 1.00 50.00 N ATOM 0 H ARG A 28 9.436 -0.949 -10.491 1.00 16.66 H new ATOM 0 HA ARG A 28 10.590 1.174 -8.782 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.712 0.731 -10.086 1.00 16.66 H new ATOM 0 HB3 ARG A 28 12.217 -0.575 -9.029 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.073 -0.718 -11.783 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.817 -0.878 -11.714 1.00 16.66 H new ATOM 0 HD2 ARG A 28 10.729 -2.600 -10.311 1.00 50.00 H new ATOM 0 HD3 ARG A 28 11.935 -3.113 -11.474 1.00 50.00 H new ATOM 0 HE ARG A 28 13.276 -1.961 -9.200 1.00 50.00 H new ATOM 0 HH11 ARG A 28 11.360 -4.714 -10.235 1.00 50.00 H new ATOM 0 HH12 ARG A 28 12.081 -5.822 -9.063 1.00 50.00 H new ATOM 0 HH21 ARG A 28 14.198 -3.395 -7.698 1.00 50.00 H new ATOM 0 HH22 ARG A 28 13.674 -5.081 -7.639 1.00 50.00 H new ATOM 431 N CYS A 29 9.463 1.327 -11.806 1.00 16.66 N ATOM 432 CA CYS A 29 9.188 2.256 -12.875 1.00 16.66 C ATOM 433 C CYS A 29 8.027 3.155 -12.452 1.00 16.66 C ATOM 434 O CYS A 29 7.584 4.031 -13.193 1.00 16.66 O ATOM 435 CB CYS A 29 8.864 1.507 -14.169 1.00 16.66 C ATOM 436 SG CYS A 29 8.575 -0.319 -13.888 1.00 16.66 S ATOM 0 H CYS A 29 8.946 0.448 -11.848 1.00 16.66 H new ATOM 0 HA CYS A 29 10.068 2.870 -13.069 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.977 1.946 -14.626 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.684 1.637 -14.875 1.00 16.66 H new ATOM 0 HG CYS A 29 8.766 -0.965 -15.000 1.00 16.66 H new ATOM 441 N GLN A 30 7.563 2.899 -11.233 1.00 16.66 N ATOM 442 CA GLN A 30 6.466 3.635 -10.612 1.00 16.66 C ATOM 443 C GLN A 30 5.417 4.142 -11.604 1.00 16.66 C ATOM 444 O GLN A 30 4.851 5.215 -11.398 1.00 16.66 O ATOM 445 CB GLN A 30 7.038 4.809 -9.809 1.00 16.66 C ATOM 446 CG GLN A 30 7.445 5.960 -10.740 1.00 16.66 C ATOM 447 CD GLN A 30 8.527 6.806 -10.078 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.229 7.637 -9.220 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.774 6.640 -10.426 1.00 16.66 N ATOM 0 H GLN A 30 7.944 2.163 -10.639 1.00 16.66 H new ATOM 0 HA GLN A 30 5.946 2.933 -9.961 1.00 16.66 H new ATOM 0 HB2 GLN A 30 6.296 5.160 -9.092 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.903 4.476 -9.236 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.811 5.562 -11.686 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.577 6.578 -10.969 1.00 16.66 H new ATOM 0 HE21 GLN A 30 10.018 5.951 -11.137 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.505 7.200 -9.987 1.00 16.66 H new ATOM 458 N ASN A 31 5.114 3.372 -12.653 1.00 16.66 N ATOM 459 CA ASN A 31 4.091 3.794 -13.590 1.00 16.66 C ATOM 460 C ASN A 31 3.161 2.656 -13.936 1.00 16.66 C ATOM 461 O ASN A 31 3.348 1.531 -13.478 1.00 16.66 O ATOM 462 CB ASN A 31 4.661 4.450 -14.813 1.00 16.66 C ATOM 463 CG ASN A 31 5.673 3.550 -15.503 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.305 2.522 -16.060 1.00 50.00 O ATOM 465 ND2 ASN A 31 6.935 3.882 -15.508 1.00 50.00 N ATOM 0 H ASN A 31 5.554 2.477 -12.865 1.00 16.66 H new ATOM 0 HA ASN A 31 3.499 4.560 -13.088 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.856 4.693 -15.506 1.00 16.66 H new ATOM 0 HB3 ASN A 31 5.137 5.390 -14.535 1.00 16.66 H new ATOM 0 HD21 ASN A 31 7.617 3.286 -15.976 1.00 50.00 H new ATOM 0 HD22 ASN A 31 7.239 4.738 -15.044 1.00 50.00 H new ATOM 472 N TRP A 32 2.091 2.986 -14.640 1.00 16.66 N ATOM 473 CA TRP A 32 1.050 2.008 -14.906 1.00 16.66 C ATOM 474 C TRP A 32 0.751 1.684 -16.358 1.00 16.66 C ATOM 475 O TRP A 32 0.869 2.519 -17.250 1.00 16.66 O ATOM 476 CB TRP A 32 -0.203 2.621 -14.377 1.00 16.66 C ATOM 477 CG TRP A 32 0.229 3.867 -13.773 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.411 5.041 -14.380 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.656 4.012 -12.458 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.870 5.945 -13.450 1.00 16.66 N ATOM 481 CE2 TRP A 32 1.051 5.333 -12.234 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.702 3.105 -11.439 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.497 5.731 -11.000 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.141 3.483 -10.220 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.545 4.791 -9.980 1.00 16.66 C ATOM 0 H TRP A 32 1.921 3.912 -15.033 1.00 16.66 H new ATOM 0 HA TRP A 32 1.393 1.076 -14.457 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -0.926 2.796 -15.174 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.685 1.972 -13.646 1.00 16.66 H new ATOM 0 HD1 TRP A 32 0.229 5.247 -15.424 1.00 16.66 H new ATOM 0 HE1 TRP A 32 1.051 6.931 -13.637 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.387 2.086 -11.608 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.804 6.752 -10.826 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.179 2.759 -9.420 1.00 16.66 H new ATOM 0 HH2 TRP A 32 1.896 5.076 -8.999 1.00 16.66 H new ATOM 496 N TYR A 33 0.261 0.470 -16.537 1.00 16.66 N ATOM 497 CA TYR A 33 -0.200 0.001 -17.847 1.00 16.66 C ATOM 498 C TYR A 33 -1.447 -0.867 -17.689 1.00 16.66 C ATOM 499 O TYR A 33 -1.663 -1.434 -16.610 1.00 16.66 O ATOM 500 CB TYR A 33 0.893 -0.829 -18.526 1.00 16.66 C ATOM 501 CG TYR A 33 2.205 -0.501 -17.889 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.963 0.577 -18.351 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.656 -1.271 -16.821 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.177 0.883 -17.745 1.00 16.66 C ATOM 505 CE2 TYR A 33 3.866 -0.970 -16.213 1.00 16.66 C ATOM 506 CZ TYR A 33 4.634 0.111 -16.673 1.00 50.00 C ATOM 507 OH TYR A 33 5.835 0.418 -16.074 1.00 50.00 O ATOM 0 H TYR A 33 0.169 -0.219 -15.790 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.434 0.873 -18.458 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.678 -1.893 -18.424 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.926 -0.611 -19.593 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.607 1.173 -19.178 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.065 -2.102 -16.466 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.765 1.715 -18.102 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.217 -1.568 -15.385 1.00 16.66 H new ATOM 0 HH TYR A 33 5.918 1.391 -15.987 1.00 50.00 H new ATOM 517 N HIS A 34 -2.246 -1.043 -18.767 1.00 16.66 N ATOM 518 CA HIS A 34 -3.361 -1.954 -18.643 1.00 16.66 C ATOM 519 C HIS A 34 -2.711 -3.310 -18.492 1.00 16.66 C ATOM 520 O HIS A 34 -1.650 -3.557 -19.078 1.00 16.66 O ATOM 521 CB HIS A 34 -4.307 -2.065 -19.869 1.00 16.66 C ATOM 522 CG HIS A 34 -4.345 -0.863 -20.785 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.242 -0.076 -21.137 1.00 16.66 N ATOM 524 CD2 HIS A 34 -5.399 -0.360 -21.494 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.695 0.850 -22.018 1.00 16.66 C ATOM 526 NE2 HIS A 34 -4.993 0.713 -22.265 1.00 16.66 N ATOM 0 H HIS A 34 -2.136 -0.588 -19.673 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.986 -1.597 -17.825 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -4.010 -2.935 -20.455 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.318 -2.254 -19.508 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -2.286 -0.179 -20.798 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -6.407 -0.746 -21.457 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.073 1.610 -22.467 1.00 16.66 H new ATOM 534 N GLY A 35 -3.309 -4.189 -17.737 1.00 16.66 N ATOM 535 CA GLY A 35 -2.705 -5.498 -17.576 1.00 16.66 C ATOM 536 C GLY A 35 -2.260 -6.053 -18.917 1.00 16.66 C ATOM 537 O GLY A 35 -1.113 -6.467 -19.079 1.00 16.66 O ATOM 0 H GLY A 35 -4.185 -4.040 -17.235 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.850 -5.429 -16.904 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.420 -6.179 -17.114 1.00 16.66 H new ATOM 541 N ARG A 36 -3.166 -6.050 -19.872 1.00 16.66 N ATOM 542 CA ARG A 36 -2.849 -6.548 -21.197 1.00 16.66 C ATOM 543 C ARG A 36 -2.001 -5.544 -21.942 1.00 16.66 C ATOM 544 O ARG A 36 -1.339 -5.884 -22.923 1.00 16.66 O ATOM 545 CB ARG A 36 -4.125 -6.868 -21.990 1.00 16.66 C ATOM 546 CG ARG A 36 -5.149 -5.728 -21.851 1.00 16.66 C ATOM 547 CD ARG A 36 -4.999 -4.748 -23.016 1.00 50.00 C ATOM 548 NE ARG A 36 -5.329 -5.406 -24.275 1.00 50.00 N ATOM 549 CZ ARG A 36 -6.592 -5.594 -24.642 1.00 50.00 C ATOM 550 NH1 ARG A 36 -7.563 -5.188 -23.871 1.00 50.00 N ATOM 551 NH2 ARG A 36 -6.860 -6.186 -25.775 1.00 50.00 N ATOM 0 H ARG A 36 -4.121 -5.711 -19.759 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.284 -7.474 -21.086 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -3.879 -7.017 -23.041 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.559 -7.800 -21.630 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -6.160 -6.135 -21.835 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -5.000 -5.207 -20.905 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -5.653 -3.889 -22.864 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -3.978 -4.369 -23.052 1.00 50.00 H new ATOM 0 HE ARG A 36 -4.577 -5.728 -24.884 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.353 -4.726 -22.986 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -8.533 -5.332 -24.153 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -6.100 -6.503 -26.377 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -7.829 -6.331 -26.058 1.00 50.00 H new ATOM 564 N CYS A 37 -2.015 -4.303 -21.479 1.00 16.66 N ATOM 565 CA CYS A 37 -1.228 -3.281 -22.134 1.00 16.66 C ATOM 566 C CYS A 37 0.184 -3.804 -22.310 1.00 16.66 C ATOM 567 O CYS A 37 0.890 -3.444 -23.253 1.00 16.66 O ATOM 568 CB CYS A 37 -1.204 -2.007 -21.294 1.00 16.66 C ATOM 569 SG CYS A 37 -0.945 -0.537 -22.359 1.00 16.66 S ATOM 0 H CYS A 37 -2.551 -3.988 -20.670 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.668 -3.044 -23.103 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.142 -1.907 -20.748 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.409 -2.069 -20.551 1.00 16.66 H new ATOM 0 HG CYS A 37 0.029 0.179 -21.881 1.00 16.66 H new ATOM 574 N VAL A 38 0.576 -4.671 -21.384 1.00 16.66 N ATOM 575 CA VAL A 38 1.901 -5.273 -21.414 1.00 16.66 C ATOM 576 C VAL A 38 1.801 -6.781 -21.617 1.00 16.66 C ATOM 577 O VAL A 38 2.772 -7.513 -21.423 1.00 16.66 O ATOM 578 CB VAL A 38 2.642 -4.938 -20.126 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.619 -3.429 -19.946 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.954 -5.576 -18.922 1.00 16.66 C ATOM 0 H VAL A 38 -0.006 -4.972 -20.603 1.00 16.66 H new ATOM 0 HA VAL A 38 2.462 -4.865 -22.255 1.00 16.66 H new ATOM 0 HB VAL A 38 3.661 -5.318 -20.192 1.00 16.66 H new ATOM 0 HG11 VAL A 38 3.144 -3.164 -19.029 1.00 16.66 H new ATOM 0 HG12 VAL A 38 3.110 -2.954 -20.795 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.586 -3.086 -19.885 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.501 -5.323 -18.014 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.933 -5.203 -18.846 1.00 16.66 H new ATOM 0 HG23 VAL A 38 1.936 -6.659 -19.045 1.00 16.66 H new ATOM 590 N GLY A 39 0.623 -7.229 -22.040 1.00 16.66 N ATOM 591 CA GLY A 39 0.398 -8.649 -22.308 1.00 16.66 C ATOM 592 C GLY A 39 0.320 -9.473 -21.033 1.00 16.66 C ATOM 593 O GLY A 39 0.946 -10.527 -20.932 1.00 16.66 O ATOM 0 H GLY A 39 -0.189 -6.634 -22.205 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.528 -8.768 -22.871 1.00 16.66 H new ATOM 0 HA3 GLY A 39 1.204 -9.030 -22.935 1.00 16.66 H new ATOM 597 N ILE A 40 -0.437 -8.990 -20.059 1.00 16.66 N ATOM 598 CA ILE A 40 -0.567 -9.699 -18.794 1.00 16.66 C ATOM 599 C ILE A 40 -2.016 -10.071 -18.510 1.00 16.66 C ATOM 600 O ILE A 40 -2.938 -9.583 -19.165 1.00 16.66 O ATOM 601 CB ILE A 40 -0.027 -8.823 -17.658 1.00 16.66 C ATOM 602 CG1 ILE A 40 0.909 -9.660 -16.780 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.180 -8.267 -16.818 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.140 -8.946 -15.455 1.00 16.66 C ATOM 0 H ILE A 40 -0.966 -8.120 -20.118 1.00 16.66 H new ATOM 0 HA ILE A 40 0.011 -10.621 -18.861 1.00 16.66 H new ATOM 0 HB ILE A 40 0.523 -7.983 -18.082 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.475 -10.644 -16.604 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.859 -9.817 -17.290 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.780 -7.647 -16.016 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.833 -7.665 -17.450 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.749 -9.092 -16.390 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.806 -9.543 -14.831 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.592 -7.972 -15.641 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.187 -8.812 -14.943 1.00 16.66 H new ATOM 616 N LEU A 41 -2.204 -10.927 -17.512 1.00 16.66 N ATOM 617 CA LEU A 41 -3.539 -11.343 -17.125 1.00 16.66 C ATOM 618 C LEU A 41 -4.353 -10.151 -16.676 1.00 16.66 C ATOM 619 O LEU A 41 -3.821 -9.067 -16.438 1.00 16.66 O ATOM 620 CB LEU A 41 -3.526 -12.373 -16.009 1.00 25.00 C ATOM 621 CG LEU A 41 -2.675 -13.584 -16.406 1.00 25.00 C ATOM 622 CD1 LEU A 41 -2.743 -14.639 -15.299 1.00 50.00 C ATOM 623 CD2 LEU A 41 -3.207 -14.190 -17.712 1.00 50.00 C ATOM 0 H LEU A 41 -1.452 -11.342 -16.962 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.988 -11.800 -18.006 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -3.129 -11.925 -15.098 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -4.545 -12.693 -15.790 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.643 -13.264 -16.549 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -2.138 -15.501 -15.580 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -2.362 -14.216 -14.369 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -3.777 -14.952 -15.158 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -2.598 -15.050 -17.989 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -4.240 -14.507 -17.571 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -3.161 -13.443 -18.505 1.00 50.00 H new ATOM 635 N GLN A 42 -5.648 -10.356 -16.580 1.00 16.66 N ATOM 636 CA GLN A 42 -6.534 -9.288 -16.171 1.00 16.66 C ATOM 637 C GLN A 42 -6.507 -9.107 -14.668 1.00 16.66 C ATOM 638 O GLN A 42 -6.228 -8.022 -14.161 1.00 16.66 O ATOM 639 CB GLN A 42 -7.959 -9.594 -16.601 1.00 16.66 C ATOM 640 CG GLN A 42 -8.778 -8.322 -16.454 1.00 16.66 C ATOM 641 CD GLN A 42 -8.593 -7.457 -17.694 1.00 25.00 C ATOM 642 OE1 GLN A 42 -7.583 -7.693 -18.487 1.00 25.00 O flip ATOM 643 NE2 GLN A 42 -9.387 -6.552 -17.952 1.00 25.00 N flip ATOM 0 H GLN A 42 -6.108 -11.244 -16.778 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.190 -8.371 -16.649 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.979 -9.943 -17.634 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -8.379 -10.391 -15.987 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -9.832 -8.568 -16.322 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -8.464 -7.775 -15.565 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -10.175 -6.372 -17.329 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -9.257 -5.983 -18.788 1.00 25.00 H new ATOM 652 N SER A 43 -6.794 -10.189 -13.964 1.00 16.66 N ATOM 653 CA SER A 43 -6.797 -10.157 -12.518 1.00 16.66 C ATOM 654 C SER A 43 -5.381 -9.952 -12.026 1.00 16.66 C ATOM 655 O SER A 43 -5.156 -9.618 -10.865 1.00 16.66 O ATOM 656 CB SER A 43 -7.371 -11.457 -11.954 1.00 50.00 C ATOM 657 OG SER A 43 -8.748 -11.549 -12.295 1.00 50.00 O ATOM 0 H SER A 43 -7.026 -11.095 -14.371 1.00 16.66 H new ATOM 0 HA SER A 43 -7.425 -9.334 -12.177 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.827 -12.312 -12.355 1.00 50.00 H new ATOM 0 HB3 SER A 43 -7.250 -11.482 -10.871 1.00 50.00 H new ATOM 0 HG SER A 43 -9.119 -12.382 -11.936 1.00 50.00 H new ATOM 663 N GLU A 44 -4.427 -10.162 -12.933 1.00 16.66 N ATOM 664 CA GLU A 44 -3.020 -10.018 -12.600 1.00 16.66 C ATOM 665 C GLU A 44 -2.808 -8.796 -11.745 1.00 16.66 C ATOM 666 O GLU A 44 -1.801 -8.676 -11.070 1.00 16.66 O ATOM 667 CB GLU A 44 -2.172 -9.906 -13.865 1.00 16.66 C ATOM 668 CG GLU A 44 -1.081 -10.987 -13.862 1.00 16.66 C ATOM 669 CD GLU A 44 0.044 -10.596 -12.910 1.00 25.00 C ATOM 670 OE1 GLU A 44 0.784 -11.478 -12.505 1.00 50.00 O ATOM 671 OE2 GLU A 44 0.153 -9.421 -12.603 1.00 50.00 O ATOM 0 H GLU A 44 -4.608 -10.431 -13.900 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.712 -10.905 -12.047 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.803 -10.017 -14.747 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.716 -8.917 -13.921 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -1.507 -11.944 -13.560 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.686 -11.118 -14.869 1.00 16.66 H new ATOM 679 N ALA A 45 -3.760 -7.893 -11.789 1.00 16.66 N ATOM 680 CA ALA A 45 -3.675 -6.686 -11.009 1.00 16.66 C ATOM 681 C ALA A 45 -3.953 -6.979 -9.526 1.00 16.66 C ATOM 682 O ALA A 45 -3.250 -6.487 -8.646 1.00 16.66 O ATOM 683 CB ALA A 45 -4.684 -5.682 -11.569 1.00 25.00 C ATOM 0 H ALA A 45 -4.602 -7.974 -12.358 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.670 -6.270 -11.073 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.637 -4.758 -10.992 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.447 -5.471 -12.612 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.688 -6.100 -11.503 1.00 25.00 H new ATOM 689 N GLU A 46 -4.993 -7.768 -9.252 1.00 16.66 N ATOM 690 CA GLU A 46 -5.356 -8.084 -7.865 1.00 16.66 C ATOM 691 C GLU A 46 -4.613 -9.294 -7.291 1.00 16.66 C ATOM 692 O GLU A 46 -4.149 -9.257 -6.150 1.00 16.66 O ATOM 693 CB GLU A 46 -6.866 -8.325 -7.772 1.00 25.00 C ATOM 694 CG GLU A 46 -7.281 -8.452 -6.302 1.00 25.00 C ATOM 695 CD GLU A 46 -7.132 -7.106 -5.601 1.00 25.00 C ATOM 696 OE1 GLU A 46 -6.950 -7.105 -4.395 1.00 50.00 O ATOM 697 OE2 GLU A 46 -7.206 -6.096 -6.280 1.00 50.00 O ATOM 0 H GLU A 46 -5.592 -8.195 -9.958 1.00 16.66 H new ATOM 0 HA GLU A 46 -5.058 -7.223 -7.266 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.405 -7.502 -8.242 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -7.133 -9.232 -8.315 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -8.314 -8.794 -6.235 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -6.664 -9.201 -5.805 1.00 25.00 H new ATOM 705 N LEU A 47 -4.539 -10.367 -8.058 1.00 16.66 N ATOM 706 CA LEU A 47 -3.893 -11.597 -7.591 1.00 16.66 C ATOM 707 C LEU A 47 -2.459 -11.363 -7.139 1.00 16.66 C ATOM 708 O LEU A 47 -1.933 -12.118 -6.320 1.00 16.66 O ATOM 709 CB LEU A 47 -3.919 -12.640 -8.707 1.00 16.66 C ATOM 710 CG LEU A 47 -3.481 -11.977 -10.017 1.00 16.66 C ATOM 711 CD1 LEU A 47 -1.960 -11.756 -10.017 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.902 -12.843 -11.216 1.00 16.66 C ATOM 0 H LEU A 47 -4.915 -10.419 -9.005 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.451 -11.954 -6.725 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -3.254 -13.469 -8.464 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.921 -13.055 -8.812 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.971 -11.007 -10.103 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.661 -11.284 -10.953 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.686 -11.111 -9.182 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.453 -12.716 -9.916 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.585 -12.362 -12.141 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -3.434 -13.824 -11.139 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -4.986 -12.958 -11.219 1.00 16.66 H new ATOM 724 N ILE A 48 -1.825 -10.331 -7.663 1.00 16.66 N ATOM 725 CA ILE A 48 -0.449 -10.042 -7.283 1.00 16.66 C ATOM 726 C ILE A 48 -0.415 -9.194 -6.036 1.00 16.66 C ATOM 727 O ILE A 48 -1.443 -8.734 -5.538 1.00 16.66 O ATOM 728 CB ILE A 48 0.303 -9.297 -8.387 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.606 -8.229 -8.979 1.00 25.00 C ATOM 730 CG2 ILE A 48 0.757 -10.258 -9.489 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.650 -7.015 -8.076 1.00 25.00 C ATOM 0 H ILE A 48 -2.230 -9.686 -8.342 1.00 16.66 H new ATOM 0 HA ILE A 48 0.037 -11.002 -7.107 1.00 16.66 H new ATOM 0 HB ILE A 48 1.190 -8.834 -7.954 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.246 -7.943 -9.967 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.611 -8.630 -9.110 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.289 -9.701 -10.261 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.419 -11.012 -9.064 1.00 25.00 H new ATOM 0 HG23 ILE A 48 -0.113 -10.745 -9.928 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.304 -6.260 -8.513 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -1.032 -7.304 -7.097 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.354 -6.606 -7.967 1.00 25.00 H new ATOM 743 N ASP A 49 0.784 -9.014 -5.539 1.00 25.00 N ATOM 744 CA ASP A 49 1.005 -8.247 -4.338 1.00 25.00 C ATOM 745 C ASP A 49 2.467 -7.843 -4.265 1.00 25.00 C ATOM 746 O ASP A 49 3.023 -7.606 -3.191 1.00 25.00 O ATOM 747 CB ASP A 49 0.613 -9.114 -3.164 1.00 25.00 C ATOM 748 CG ASP A 49 0.865 -8.384 -1.848 1.00 25.00 C ATOM 749 OD1 ASP A 49 1.899 -8.628 -1.248 1.00 50.00 O ATOM 750 OD2 ASP A 49 0.021 -7.592 -1.462 1.00 50.00 O ATOM 0 H ASP A 49 1.634 -9.395 -5.955 1.00 25.00 H new ATOM 0 HA ASP A 49 0.408 -7.335 -4.329 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.440 -9.384 -3.240 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.182 -10.043 -3.185 1.00 25.00 H new ATOM 756 N GLU A 50 3.067 -7.770 -5.443 1.00 16.66 N ATOM 757 CA GLU A 50 4.451 -7.401 -5.607 1.00 16.66 C ATOM 758 C GLU A 50 4.672 -7.202 -7.092 1.00 16.66 C ATOM 759 O GLU A 50 5.696 -7.598 -7.651 1.00 16.66 O ATOM 760 CB GLU A 50 5.367 -8.506 -5.074 1.00 50.00 C ATOM 761 CG GLU A 50 5.073 -9.816 -5.811 1.00 50.00 C ATOM 762 CD GLU A 50 5.865 -10.957 -5.184 1.00 50.00 C ATOM 763 OE1 GLU A 50 5.668 -12.088 -5.599 1.00 50.00 O ATOM 764 OE2 GLU A 50 6.656 -10.686 -4.296 1.00 50.00 O ATOM 0 H GLU A 50 2.591 -7.970 -6.323 1.00 16.66 H new ATOM 0 HA GLU A 50 4.683 -6.493 -5.050 1.00 16.66 H new ATOM 0 HB2 GLU A 50 6.411 -8.225 -5.213 1.00 50.00 H new ATOM 0 HB3 GLU A 50 5.211 -8.636 -4.003 1.00 50.00 H new ATOM 0 HG2 GLU A 50 4.006 -10.036 -5.767 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.335 -9.717 -6.864 1.00 50.00 H new ATOM 772 N TYR A 51 3.667 -6.604 -7.732 1.00 16.66 N ATOM 773 CA TYR A 51 3.711 -6.377 -9.154 1.00 16.66 C ATOM 774 C TYR A 51 4.790 -5.399 -9.523 1.00 16.66 C ATOM 775 O TYR A 51 5.088 -4.451 -8.795 1.00 16.66 O ATOM 776 CB TYR A 51 2.389 -5.824 -9.672 1.00 16.66 C ATOM 777 CG TYR A 51 2.618 -5.384 -11.094 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.108 -4.095 -11.349 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.378 -6.263 -12.153 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.353 -3.687 -12.663 1.00 16.66 C ATOM 781 CE2 TYR A 51 2.621 -5.854 -13.467 1.00 16.66 C ATOM 782 CZ TYR A 51 3.108 -4.568 -13.724 1.00 16.66 C ATOM 783 OH TYR A 51 3.344 -4.168 -15.022 1.00 16.66 O ATOM 0 H TYR A 51 2.817 -6.272 -7.277 1.00 16.66 H new ATOM 0 HA TYR A 51 3.915 -7.347 -9.609 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.609 -6.584 -9.625 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.055 -4.987 -9.059 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.296 -3.417 -10.529 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.005 -7.257 -11.956 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.730 -2.694 -12.860 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.432 -6.532 -14.286 1.00 16.66 H new ATOM 0 HH TYR A 51 3.269 -3.193 -15.082 1.00 16.66 H new ATOM 793 N VAL A 52 5.337 -5.637 -10.690 1.00 16.66 N ATOM 794 CA VAL A 52 6.366 -4.786 -11.237 1.00 16.66 C ATOM 795 C VAL A 52 6.084 -4.532 -12.698 1.00 16.66 C ATOM 796 O VAL A 52 5.363 -5.296 -13.336 1.00 16.66 O ATOM 797 CB VAL A 52 7.747 -5.397 -11.101 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.762 -4.334 -11.548 1.00 50.00 C ATOM 799 CG2 VAL A 52 7.995 -5.834 -9.639 1.00 50.00 C ATOM 0 H VAL A 52 5.082 -6.424 -11.287 1.00 16.66 H new ATOM 0 HA VAL A 52 6.354 -3.854 -10.673 1.00 16.66 H new ATOM 0 HB VAL A 52 7.845 -6.288 -11.721 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.771 -4.737 -11.464 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.566 -4.057 -12.584 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.669 -3.453 -10.913 1.00 50.00 H new ATOM 0 HG21 VAL A 52 8.990 -6.271 -9.554 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.922 -4.967 -8.983 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.248 -6.573 -9.348 1.00 50.00 H new ATOM 809 N CYS A 53 6.661 -3.474 -13.234 1.00 16.66 N ATOM 810 CA CYS A 53 6.464 -3.155 -14.601 1.00 16.66 C ATOM 811 C CYS A 53 7.362 -4.006 -15.443 1.00 16.66 C ATOM 812 O CYS A 53 8.318 -4.603 -14.951 1.00 16.66 O ATOM 813 CB CYS A 53 6.704 -1.672 -14.861 1.00 16.66 C ATOM 814 SG CYS A 53 8.211 -1.008 -13.980 1.00 16.66 S ATOM 0 H CYS A 53 7.268 -2.830 -12.727 1.00 16.66 H new ATOM 0 HA CYS A 53 5.428 -3.362 -14.868 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.817 -1.511 -15.933 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.827 -1.107 -14.544 1.00 16.66 H new ATOM 0 HG CYS A 53 8.083 0.274 -13.807 1.00 16.66 H new ATOM 819 N PRO A 54 7.053 -4.111 -16.678 1.00 16.66 N ATOM 820 CA PRO A 54 7.826 -4.951 -17.605 1.00 16.66 C ATOM 821 C PRO A 54 9.072 -4.245 -18.127 1.00 16.66 C ATOM 822 O PRO A 54 10.091 -4.882 -18.396 1.00 16.66 O ATOM 823 CB PRO A 54 6.790 -5.203 -18.665 1.00 16.66 C ATOM 824 CG PRO A 54 6.082 -3.912 -18.794 1.00 16.66 C ATOM 825 CD PRO A 54 5.926 -3.438 -17.363 1.00 16.66 C ATOM 0 HA PRO A 54 8.242 -5.859 -17.168 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.249 -5.501 -19.608 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.109 -6.003 -18.374 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.653 -3.201 -19.391 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.115 -4.033 -19.282 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.994 -2.353 -17.285 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.963 -3.728 -16.942 1.00 16.66 H new ATOM 833 N GLN A 55 8.999 -2.924 -18.222 1.00 16.66 N ATOM 834 CA GLN A 55 10.145 -2.137 -18.660 1.00 16.66 C ATOM 835 C GLN A 55 11.044 -1.908 -17.458 1.00 16.66 C ATOM 836 O GLN A 55 12.223 -1.576 -17.584 1.00 16.66 O ATOM 837 CB GLN A 55 9.690 -0.792 -19.236 1.00 16.66 C ATOM 838 CG GLN A 55 8.904 -1.024 -20.529 1.00 16.66 C ATOM 839 CD GLN A 55 8.417 0.309 -21.088 1.00 50.00 C ATOM 840 OE1 GLN A 55 8.349 1.299 -20.361 1.00 50.00 O ATOM 841 NE2 GLN A 55 8.073 0.394 -22.345 1.00 50.00 N ATOM 0 H GLN A 55 8.166 -2.378 -18.004 1.00 16.66 H new ATOM 0 HA GLN A 55 10.682 -2.672 -19.443 1.00 16.66 H new ATOM 0 HB2 GLN A 55 9.069 -0.266 -18.511 1.00 16.66 H new ATOM 0 HB3 GLN A 55 10.555 -0.159 -19.433 1.00 16.66 H new ATOM 0 HG2 GLN A 55 9.534 -1.527 -21.262 1.00 16.66 H new ATOM 0 HG3 GLN A 55 8.055 -1.679 -20.336 1.00 16.66 H new ATOM 0 HE21 GLN A 55 8.130 -0.428 -22.946 1.00 50.00 H new ATOM 0 HE22 GLN A 55 7.747 1.282 -22.726 1.00 50.00 H new ATOM 850 N CYS A 56 10.449 -2.101 -16.291 1.00 16.66 N ATOM 851 CA CYS A 56 11.139 -1.936 -15.023 1.00 16.66 C ATOM 852 C CYS A 56 12.327 -2.884 -14.916 1.00 16.66 C ATOM 853 O CYS A 56 13.412 -2.494 -14.485 1.00 16.66 O ATOM 854 CB CYS A 56 10.170 -2.274 -13.901 1.00 16.66 C ATOM 855 SG CYS A 56 8.808 -1.039 -13.835 1.00 16.66 S ATOM 0 H CYS A 56 9.472 -2.377 -16.197 1.00 16.66 H new ATOM 0 HA CYS A 56 11.496 -0.908 -14.954 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.758 -3.271 -14.056 1.00 16.66 H new ATOM 0 HB3 CYS A 56 10.699 -2.292 -12.948 1.00 16.66 H new ATOM 0 HG CYS A 56 8.644 -0.510 -15.011 1.00 16.66 H new ATOM 860 N GLN A 57 12.099 -4.137 -15.291 1.00 16.66 N ATOM 861 CA GLN A 57 13.141 -5.150 -15.215 1.00 16.66 C ATOM 862 C GLN A 57 14.378 -4.723 -15.995 1.00 16.66 C ATOM 863 O GLN A 57 15.505 -5.005 -15.591 1.00 16.66 O ATOM 864 CB GLN A 57 12.610 -6.479 -15.749 1.00 25.00 C ATOM 865 CG GLN A 57 11.554 -7.028 -14.787 1.00 25.00 C ATOM 866 CD GLN A 57 11.033 -8.369 -15.292 1.00 50.00 C ATOM 867 OE1 GLN A 57 10.998 -8.607 -16.499 1.00 50.00 O ATOM 868 NE2 GLN A 57 10.628 -9.265 -14.434 1.00 50.00 N ATOM 0 H GLN A 57 11.205 -4.474 -15.649 1.00 16.66 H new ATOM 0 HA GLN A 57 13.429 -5.272 -14.171 1.00 16.66 H new ATOM 0 HB2 GLN A 57 12.177 -6.339 -16.740 1.00 25.00 H new ATOM 0 HB3 GLN A 57 13.427 -7.193 -15.856 1.00 25.00 H new ATOM 0 HG2 GLN A 57 11.984 -7.147 -13.792 1.00 25.00 H new ATOM 0 HG3 GLN A 57 10.730 -6.320 -14.696 1.00 25.00 H new ATOM 0 HE21 GLN A 57 10.658 -9.064 -13.434 1.00 50.00 H new ATOM 0 HE22 GLN A 57 10.281 -10.166 -14.763 1.00 50.00 H new ATOM 877 N SER A 58 14.167 -4.035 -17.109 1.00 25.00 N ATOM 878 CA SER A 58 15.283 -3.570 -17.918 1.00 25.00 C ATOM 879 C SER A 58 16.064 -2.498 -17.163 1.00 25.00 C ATOM 880 O SER A 58 17.244 -2.270 -17.429 1.00 25.00 O ATOM 881 CB SER A 58 14.775 -3.001 -19.242 1.00 50.00 C ATOM 882 OG SER A 58 14.087 -1.781 -18.996 1.00 50.00 O ATOM 0 H SER A 58 13.245 -3.789 -17.469 1.00 25.00 H new ATOM 0 HA SER A 58 15.940 -4.415 -18.124 1.00 25.00 H new ATOM 0 HB2 SER A 58 15.610 -2.830 -19.922 1.00 50.00 H new ATOM 0 HB3 SER A 58 14.110 -3.716 -19.727 1.00 50.00 H new ATOM 0 HG SER A 58 13.335 -1.946 -18.389 1.00 50.00 H new ATOM 888 N THR A 59 15.388 -1.839 -16.222 1.00 50.00 N ATOM 889 CA THR A 59 16.015 -0.783 -15.433 1.00 50.00 C ATOM 890 C THR A 59 16.576 -1.330 -14.120 1.00 50.00 C ATOM 891 O THR A 59 17.789 -1.466 -13.965 1.00 50.00 O ATOM 892 CB THR A 59 14.992 0.315 -15.131 1.00 50.00 C ATOM 893 OG1 THR A 59 14.524 0.868 -16.353 1.00 50.00 O ATOM 894 CG2 THR A 59 15.644 1.411 -14.288 1.00 50.00 C ATOM 0 H THR A 59 14.411 -2.018 -15.989 1.00 50.00 H new ATOM 0 HA THR A 59 16.840 -0.372 -16.015 1.00 50.00 H new ATOM 0 HB THR A 59 14.155 -0.110 -14.578 1.00 50.00 H new ATOM 0 HG1 THR A 59 13.867 1.570 -16.164 1.00 50.00 H new ATOM 0 HG21 THR A 59 14.912 2.190 -14.075 1.00 50.00 H new ATOM 0 HG22 THR A 59 16.002 0.985 -13.351 1.00 50.00 H new ATOM 0 HG23 THR A 59 16.483 1.841 -14.836 1.00 50.00 H new ATOM 902 N GLU A 60 15.683 -1.630 -13.176 1.00 50.00 N ATOM 903 CA GLU A 60 16.101 -2.151 -11.875 1.00 50.00 C ATOM 904 C GLU A 60 17.078 -1.195 -11.195 1.00 50.00 C ATOM 905 O GLU A 60 17.933 -0.597 -11.847 1.00 50.00 O ATOM 906 CB GLU A 60 16.760 -3.523 -12.035 1.00 50.00 C ATOM 907 CG GLU A 60 15.709 -4.541 -12.473 1.00 50.00 C ATOM 908 CD GLU A 60 16.338 -5.926 -12.577 1.00 50.00 C ATOM 909 OE1 GLU A 60 17.552 -6.014 -12.482 1.00 50.00 O ATOM 910 OE2 GLU A 60 15.598 -6.881 -12.748 1.00 50.00 O ATOM 0 H GLU A 60 14.675 -1.522 -13.286 1.00 50.00 H new ATOM 0 HA GLU A 60 15.211 -2.248 -11.253 1.00 50.00 H new ATOM 0 HB2 GLU A 60 17.561 -3.470 -12.772 1.00 50.00 H new ATOM 0 HB3 GLU A 60 17.213 -3.833 -11.093 1.00 50.00 H new ATOM 0 HG2 GLU A 60 14.887 -4.558 -11.757 1.00 50.00 H new ATOM 0 HG3 GLU A 60 15.288 -4.250 -13.435 1.00 50.00 H new ATOM 918 N ASP A 61 16.943 -1.057 -9.881 1.00 50.00 N ATOM 919 CA ASP A 61 17.820 -0.172 -9.124 1.00 50.00 C ATOM 920 C ASP A 61 19.280 -0.543 -9.357 1.00 50.00 C ATOM 921 O ASP A 61 20.148 0.328 -9.425 1.00 50.00 O ATOM 922 CB ASP A 61 17.497 -0.270 -7.633 1.00 50.00 C ATOM 923 CG ASP A 61 18.245 0.817 -6.866 1.00 50.00 C ATOM 924 OD1 ASP A 61 18.143 0.834 -5.650 1.00 50.00 O ATOM 925 OD2 ASP A 61 18.908 1.615 -7.506 1.00 50.00 O ATOM 0 H ASP A 61 16.241 -1.542 -9.322 1.00 50.00 H new ATOM 0 HA ASP A 61 17.658 0.851 -9.463 1.00 50.00 H new ATOM 0 HB2 ASP A 61 16.423 -0.164 -7.477 1.00 50.00 H new ATOM 0 HB3 ASP A 61 17.778 -1.253 -7.255 1.00 50.00 H new ATOM 931 N ALA A 62 19.545 -1.840 -9.479 1.00 50.00 N ATOM 932 CA ALA A 62 20.904 -2.315 -9.704 1.00 50.00 C ATOM 933 C ALA A 62 21.810 -1.928 -8.539 1.00 50.00 C ATOM 934 O ALA A 62 22.946 -1.566 -8.791 1.00 0.00 O ATOM 935 CB ALA A 62 21.457 -1.720 -11.001 1.00 50.00 C ATOM 936 OXT ALA A 62 21.351 -1.997 -7.411 1.00 0.00 O ATOM 0 H ALA A 62 18.841 -2.576 -9.426 1.00 50.00 H new ATOM 0 HA ALA A 62 20.879 -3.402 -9.783 1.00 50.00 H new ATOM 0 HB1 ALA A 62 22.473 -2.080 -11.162 1.00 50.00 H new ATOM 0 HB2 ALA A 62 20.828 -2.023 -11.838 1.00 50.00 H new ATOM 0 HB3 ALA A 62 21.464 -0.632 -10.928 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 3.659 -3.609 -3.260 1.00 0.00 N ATOM 944 CA ALA B 1 3.012 -3.706 -4.599 1.00 0.00 C ATOM 945 C ALA B 1 2.314 -2.387 -4.916 1.00 0.00 C ATOM 946 O ALA B 1 1.303 -2.045 -4.302 1.00 0.00 O ATOM 947 CB ALA B 1 1.998 -4.857 -4.586 1.00 0.00 C ATOM 0 H1 ALA B 1 4.136 -4.506 -3.039 1.00 0.00 H new ATOM 0 H2 ALA B 1 4.357 -2.838 -3.267 1.00 0.00 H new ATOM 0 H3 ALA B 1 2.936 -3.415 -2.538 1.00 0.00 H new ATOM 0 HA ALA B 1 3.762 -3.903 -5.365 1.00 0.00 H new ATOM 0 HB1 ALA B 1 1.521 -4.933 -5.563 1.00 0.00 H new ATOM 0 HB2 ALA B 1 2.511 -5.791 -4.359 1.00 0.00 H new ATOM 0 HB3 ALA B 1 1.240 -4.666 -3.826 1.00 0.00 H new ATOM 954 N ARG B 2 2.860 -1.648 -5.878 1.00 0.00 N ATOM 955 CA ARG B 2 2.279 -0.369 -6.264 1.00 0.00 C ATOM 956 C ARG B 2 1.192 -0.566 -7.317 1.00 0.00 C ATOM 957 O ARG B 2 0.991 0.285 -8.182 1.00 0.00 O ATOM 958 CB ARG B 2 3.364 0.565 -6.815 1.00 0.00 C ATOM 959 CG ARG B 2 2.990 2.022 -6.517 1.00 0.00 C ATOM 960 CD ARG B 2 3.724 2.956 -7.484 1.00 0.00 C ATOM 961 NE ARG B 2 4.965 2.338 -7.941 1.00 0.00 N ATOM 962 CZ ARG B 2 6.131 2.605 -7.362 1.00 0.00 C ATOM 963 NH1 ARG B 2 6.190 3.408 -6.335 1.00 0.00 N ATOM 964 NH2 ARG B 2 7.220 2.056 -7.823 1.00 0.00 N ATOM 0 H ARG B 2 3.696 -1.911 -6.399 1.00 0.00 H new ATOM 0 HA ARG B 2 1.833 0.081 -5.377 1.00 0.00 H new ATOM 0 HB2 ARG B 2 4.327 0.327 -6.363 1.00 0.00 H new ATOM 0 HB3 ARG B 2 3.472 0.419 -7.890 1.00 0.00 H new ATOM 0 HG2 ARG B 2 1.913 2.157 -6.614 1.00 0.00 H new ATOM 0 HG3 ARG B 2 3.251 2.271 -5.488 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.086 3.181 -8.338 1.00 0.00 H new ATOM 0 HD3 ARG B 2 3.942 3.903 -6.991 1.00 0.00 H new ATOM 0 HE ARG B 2 4.937 1.685 -8.724 1.00 0.00 H new ATOM 0 HH11 ARG B 2 5.338 3.835 -5.972 1.00 0.00 H new ATOM 0 HH12 ARG B 2 7.088 3.609 -5.895 1.00 0.00 H new ATOM 0 HH21 ARG B 2 7.174 1.426 -8.624 1.00 0.00 H new ATOM 0 HH22 ARG B 2 8.118 2.257 -7.383 1.00 0.00 H new ATOM 977 N THR B 3 0.492 -1.692 -7.241 1.00 0.00 N ATOM 978 CA THR B 3 -0.569 -1.969 -8.197 1.00 0.00 C ATOM 979 C THR B 3 -1.663 -0.917 -8.059 1.00 0.00 C ATOM 980 O THR B 3 -1.924 -0.428 -6.960 1.00 0.00 O ATOM 981 CB THR B 3 -1.161 -3.357 -7.954 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.107 -4.282 -7.725 1.00 0.00 O ATOM 983 CG2 THR B 3 -1.968 -3.792 -9.183 1.00 0.00 C ATOM 0 H THR B 3 0.638 -2.417 -6.538 1.00 0.00 H new ATOM 0 HA THR B 3 -0.152 -1.939 -9.204 1.00 0.00 H new ATOM 0 HB THR B 3 -1.817 -3.328 -7.084 1.00 0.00 H new ATOM 0 HG1 THR B 3 -0.209 -4.680 -6.835 1.00 0.00 H new ATOM 0 HG21 THR B 3 -2.390 -4.782 -9.009 1.00 0.00 H new ATOM 0 HG22 THR B 3 -2.774 -3.080 -9.360 1.00 0.00 H new ATOM 0 HG23 THR B 3 -1.314 -3.824 -10.055 1.00 0.00 H new HETATM 991 N M3L B 4 -2.293 -0.560 -9.173 1.00 0.00 N HETATM 992 CA M3L B 4 -3.347 0.446 -9.148 1.00 0.00 C HETATM 993 CB M3L B 4 -3.087 1.476 -10.255 1.00 0.00 C HETATM 994 CG M3L B 4 -2.740 2.857 -9.681 1.00 0.00 C HETATM 995 CD M3L B 4 -3.204 3.941 -10.663 1.00 0.00 C HETATM 996 CE M3L B 4 -2.646 3.641 -12.069 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.097 4.662 -13.081 1.00 0.00 N HETATM 998 C M3L B 4 -4.707 -0.225 -9.358 1.00 0.00 C HETATM 999 O M3L B 4 -5.076 -0.572 -10.485 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -2.787 4.171 -14.467 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -2.405 5.964 -12.846 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -4.559 4.845 -12.970 1.00 0.00 C HETATM 0 HM33 M3L B 4 -5.060 3.896 -13.161 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -4.807 5.191 -11.967 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -4.890 5.583 -13.701 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -2.641 6.326 -11.845 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -1.328 5.825 -12.937 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -2.740 6.693 -13.584 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -1.713 4.014 -14.566 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -3.309 3.231 -14.645 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -3.114 4.911 -15.197 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -3.223 2.994 -8.714 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -1.666 2.936 -9.514 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -1.557 3.623 -12.031 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -2.970 2.649 -12.384 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -4.293 3.976 -10.693 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -2.863 4.920 -10.327 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -2.270 1.130 -10.888 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -3.969 1.558 -10.890 1.00 0.00 H new HETATM 0 HA M3L B 4 -3.352 0.950 -8.182 1.00 0.00 H new HETATM 0 H M3L B 4 -1.543 -0.496 -9.862 1.00 0.00 H new ATOM 1022 N GLN B 5 -5.434 -0.414 -8.261 1.00 0.00 N ATOM 1023 CA GLN B 5 -6.743 -1.059 -8.311 1.00 0.00 C ATOM 1024 C GLN B 5 -7.787 -0.150 -8.955 1.00 0.00 C ATOM 1025 O GLN B 5 -7.709 1.074 -8.851 1.00 0.00 O ATOM 1026 CB GLN B 5 -7.195 -1.414 -6.892 1.00 0.00 C ATOM 1027 CG GLN B 5 -6.058 -2.122 -6.154 1.00 0.00 C ATOM 1028 CD GLN B 5 -5.597 -3.339 -6.945 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -6.416 -4.162 -7.355 1.00 0.00 O ATOM 1030 NE2 GLN B 5 -4.326 -3.500 -7.192 1.00 0.00 N ATOM 0 H GLN B 5 -5.140 -0.130 -7.327 1.00 0.00 H new ATOM 0 HA GLN B 5 -6.650 -1.961 -8.915 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -7.484 -0.511 -6.355 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -8.074 -2.057 -6.930 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -5.224 -1.435 -6.010 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -6.393 -2.428 -5.163 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -3.650 -2.817 -6.851 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -4.009 -4.309 -7.726 1.00 0.00 H new ATOM 1039 N THR B 6 -8.770 -0.764 -9.610 1.00 0.00 N ATOM 1040 CA THR B 6 -9.841 -0.012 -10.260 1.00 0.00 C ATOM 1041 C THR B 6 -11.186 -0.699 -10.023 1.00 0.00 C ATOM 1042 O THR B 6 -11.237 -1.876 -9.673 1.00 0.00 O ATOM 1043 CB THR B 6 -9.572 0.103 -11.767 1.00 0.00 C ATOM 1044 OG1 THR B 6 -10.337 1.174 -12.301 1.00 0.00 O ATOM 1045 CG2 THR B 6 -9.960 -1.198 -12.476 1.00 0.00 C ATOM 0 H THR B 6 -8.847 -1.777 -9.705 1.00 0.00 H new ATOM 0 HA THR B 6 -9.873 0.989 -9.830 1.00 0.00 H new ATOM 0 HB THR B 6 -8.510 0.290 -11.924 1.00 0.00 H new ATOM 0 HG1 THR B 6 -10.986 0.823 -12.946 1.00 0.00 H new ATOM 0 HG21 THR B 6 -9.764 -1.103 -13.544 1.00 0.00 H new ATOM 0 HG22 THR B 6 -9.372 -2.022 -12.071 1.00 0.00 H new ATOM 0 HG23 THR B 6 -11.020 -1.396 -12.318 1.00 0.00 H new ATOM 1053 N ALA B 7 -12.270 0.046 -10.216 1.00 0.00 N ATOM 1054 CA ALA B 7 -13.606 -0.505 -10.018 1.00 0.00 C ATOM 1055 C ALA B 7 -13.894 -1.607 -11.035 1.00 0.00 C ATOM 1056 O ALA B 7 -13.489 -1.518 -12.194 1.00 0.00 O ATOM 1057 CB ALA B 7 -14.652 0.602 -10.155 1.00 0.00 C ATOM 0 H ALA B 7 -12.251 1.024 -10.507 1.00 0.00 H new ATOM 0 HA ALA B 7 -13.655 -0.932 -9.016 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -15.647 0.183 -10.006 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -14.467 1.372 -9.406 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -14.589 1.041 -11.151 1.00 0.00 H new ATOM 1063 N ARG B 8 -14.599 -2.644 -10.592 1.00 0.00 N ATOM 1064 CA ARG B 8 -14.941 -3.758 -11.471 1.00 0.00 C ATOM 1065 C ARG B 8 -15.775 -3.282 -12.655 1.00 0.00 C ATOM 1066 O ARG B 8 -15.669 -3.824 -13.756 1.00 0.00 O ATOM 1067 CB ARG B 8 -15.728 -4.818 -10.700 1.00 0.00 C ATOM 1068 CG ARG B 8 -14.839 -5.445 -9.625 1.00 0.00 C ATOM 1069 CD ARG B 8 -15.611 -6.556 -8.906 1.00 0.00 C ATOM 1070 NE ARG B 8 -15.832 -7.688 -9.802 1.00 0.00 N ATOM 1071 CZ ARG B 8 -16.946 -7.795 -10.525 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -17.867 -6.872 -10.452 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -17.115 -8.823 -11.311 1.00 0.00 N ATOM 0 H ARG B 8 -14.943 -2.736 -9.636 1.00 0.00 H new ATOM 0 HA ARG B 8 -14.010 -4.188 -11.842 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -16.608 -4.368 -10.240 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -16.085 -5.588 -11.384 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -13.934 -5.851 -10.078 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -14.524 -4.685 -8.910 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -15.055 -6.883 -8.027 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -16.568 -6.172 -8.553 1.00 0.00 H new ATOM 0 HE ARG B 8 -15.118 -8.413 -9.876 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -17.734 -6.067 -9.840 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -18.719 -6.957 -11.007 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -16.395 -9.543 -11.371 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -17.967 -8.907 -11.865 1.00 0.00 H new ATOM 1086 N LYS B 9 -16.612 -2.276 -12.416 1.00 0.00 N ATOM 1087 CA LYS B 9 -17.479 -1.736 -13.464 1.00 0.00 C ATOM 1088 C LYS B 9 -16.776 -1.737 -14.819 1.00 0.00 C ATOM 1089 O LYS B 9 -16.177 -0.739 -15.221 1.00 0.00 O ATOM 1090 CB LYS B 9 -17.894 -0.304 -13.110 1.00 0.00 C ATOM 1091 CG LYS B 9 -18.535 -0.270 -11.718 1.00 0.00 C ATOM 1092 CD LYS B 9 -19.848 -1.055 -11.730 1.00 0.00 C ATOM 1093 CE LYS B 9 -20.658 -0.715 -10.477 1.00 0.00 C ATOM 1094 NZ LYS B 9 -20.930 0.750 -10.445 1.00 0.00 N ATOM 0 H LYS B 9 -16.710 -1.818 -11.510 1.00 0.00 H new ATOM 0 HA LYS B 9 -18.361 -2.373 -13.531 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -17.024 0.352 -13.134 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -18.598 0.073 -13.852 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -17.853 -0.697 -10.983 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -18.721 0.762 -11.419 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -20.422 -0.811 -12.624 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -19.644 -2.125 -11.765 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -21.596 -1.270 -10.475 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -20.109 -1.014 -9.584 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -21.831 0.925 -9.956 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -20.162 1.235 -9.939 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -20.987 1.114 -11.418 1.00 0.00 H new ATOM 1107 N SER B 10 -16.864 -2.864 -15.520 1.00 0.00 N ATOM 1108 CA SER B 10 -16.242 -2.989 -16.835 1.00 0.00 C ATOM 1109 C SER B 10 -16.963 -4.050 -17.661 1.00 0.00 C ATOM 1110 O SER B 10 -17.194 -5.164 -17.189 1.00 0.00 O ATOM 1111 CB SER B 10 -14.769 -3.369 -16.681 1.00 0.00 C ATOM 1112 OG SER B 10 -14.032 -2.230 -16.259 1.00 0.00 O ATOM 0 H SER B 10 -17.357 -3.699 -15.202 1.00 0.00 H new ATOM 0 HA SER B 10 -16.314 -2.030 -17.349 1.00 0.00 H new ATOM 0 HB2 SER B 10 -14.663 -4.174 -15.954 1.00 0.00 H new ATOM 0 HB3 SER B 10 -14.376 -3.740 -17.628 1.00 0.00 H new ATOM 0 HG SER B 10 -14.651 -1.538 -15.945 1.00 0.00 H new ATOM 1118 N THR B 11 -17.312 -3.703 -18.896 1.00 0.00 N ATOM 1119 CA THR B 11 -18.002 -4.641 -19.776 1.00 0.00 C ATOM 1120 C THR B 11 -17.578 -4.432 -21.227 1.00 0.00 C ATOM 1121 O THR B 11 -17.153 -3.341 -21.610 1.00 0.00 O ATOM 1122 CB THR B 11 -19.518 -4.460 -19.647 1.00 0.00 C ATOM 1123 OG1 THR B 11 -20.176 -5.569 -20.245 1.00 0.00 O ATOM 1124 CG2 THR B 11 -19.946 -3.169 -20.348 1.00 0.00 C ATOM 0 H THR B 11 -17.131 -2.788 -19.308 1.00 0.00 H new ATOM 0 HA THR B 11 -17.732 -5.654 -19.478 1.00 0.00 H new ATOM 0 HB THR B 11 -19.788 -4.400 -18.593 1.00 0.00 H new ATOM 0 HG1 THR B 11 -21.146 -5.457 -20.163 1.00 0.00 H new ATOM 0 HG21 THR B 11 -21.025 -3.044 -20.254 1.00 0.00 H new ATOM 0 HG22 THR B 11 -19.441 -2.320 -19.887 1.00 0.00 H new ATOM 0 HG23 THR B 11 -19.678 -3.222 -21.403 1.00 0.00 H new ATOM 1132 N GLY B 12 -17.699 -5.484 -22.031 1.00 0.00 N ATOM 1133 CA GLY B 12 -17.331 -5.406 -23.439 1.00 0.00 C ATOM 1134 C GLY B 12 -15.823 -5.545 -23.621 1.00 0.00 C ATOM 1135 O GLY B 12 -15.071 -5.561 -22.647 1.00 0.00 O ATOM 0 H GLY B 12 -18.047 -6.395 -21.733 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -17.842 -6.192 -23.996 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -17.664 -4.454 -23.853 1.00 0.00 H new ATOM 1139 N GLY B 13 -15.391 -5.638 -24.873 1.00 0.00 N ATOM 1140 CA GLY B 13 -13.968 -5.770 -25.173 1.00 0.00 C ATOM 1141 C GLY B 13 -13.489 -7.197 -24.940 1.00 0.00 C ATOM 1142 O GLY B 13 -14.291 -8.103 -24.713 1.00 0.00 O ATOM 0 H GLY B 13 -15.999 -5.625 -25.692 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -13.784 -5.486 -26.209 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -13.396 -5.084 -24.548 1.00 0.00 H new ATOM 1146 N LYS B 14 -12.173 -7.389 -24.994 1.00 0.00 N ATOM 1147 CA LYS B 14 -11.588 -8.710 -24.783 1.00 0.00 C ATOM 1148 C LYS B 14 -10.933 -8.788 -23.407 1.00 0.00 C ATOM 1149 O LYS B 14 -10.420 -7.792 -22.897 1.00 0.00 O ATOM 1150 CB LYS B 14 -10.544 -8.996 -25.864 1.00 0.00 C ATOM 1151 CG LYS B 14 -11.228 -9.065 -27.232 1.00 0.00 C ATOM 1152 CD LYS B 14 -10.205 -9.467 -28.295 1.00 0.00 C ATOM 1153 CE LYS B 14 -10.858 -9.417 -29.678 1.00 0.00 C ATOM 1154 NZ LYS B 14 -9.920 -9.974 -30.692 1.00 0.00 N ATOM 0 H LYS B 14 -11.495 -6.650 -25.181 1.00 0.00 H new ATOM 0 HA LYS B 14 -12.382 -9.455 -24.840 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -9.784 -8.215 -25.865 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -10.035 -9.936 -25.653 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -12.044 -9.787 -27.206 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -11.666 -8.098 -27.481 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -9.347 -8.795 -28.262 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -9.831 -10.471 -28.094 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -11.787 -9.988 -29.674 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -11.117 -8.389 -29.933 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -10.364 -9.940 -31.632 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -9.045 -9.411 -30.702 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -9.694 -10.960 -30.451 1.00 0.00 H new ATOM 1167 N ALA B 15 -10.952 -9.977 -22.815 1.00 0.00 N ATOM 1168 CA ALA B 15 -10.355 -10.171 -21.497 1.00 0.00 C ATOM 1169 C ALA B 15 -10.782 -9.057 -20.547 1.00 0.00 C ATOM 1170 O ALA B 15 -10.121 -8.031 -20.533 1.00 0.00 O ATOM 1171 CB ALA B 15 -8.830 -10.188 -21.613 1.00 0.00 C ATOM 1172 OXT ALA B 15 -11.763 -9.245 -19.848 1.00 0.00 O ATOM 0 H ALA B 15 -11.370 -10.814 -23.221 1.00 0.00 H new ATOM 0 HA ALA B 15 -10.700 -11.125 -21.099 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -8.392 -10.333 -20.626 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -8.524 -11.003 -22.269 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -8.486 -9.240 -22.027 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 8.543 -1.150 -12.633 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 0.278 -0.341 -22.158 1.00 0.00 ZN