USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 265 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 40 SER OG : rot 180:sc= 0.153 USER MOD Set 1.2: A 42 SER OG : rot -90:sc= 0.161 USER MOD Set 2.1: A 28 THR OG1 : rot 34:sc= 0.208 USER MOD Set 2.2: A 37 HIS : no HD1:sc= -4.14! C(o=-3.9!,f=-3.5!) USER MOD Set 3.1: A 20 CYS SG : rot -165:sc= -2.13! USER MOD Set 3.2: A 25 CYS SG : rot 94:sc= -0.762 USER MOD Set 3.3: A 38 HIS : no HD1:sc= -3.13! K(o=-15!,f=-21) USER MOD Set 3.4: A 44 CYS SG : rot -1:sc= -7.63! USER MOD Set 3.5: A 46 HIS :FLIP no HD1:sc= -1.19! C(o=-21!,f=-15!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -126:sc= -1.59! USER MOD Single : A 30 HIS :FLIP no HE2:sc= -16.7! C(o=-18!,f=-17!) USER MOD Single : A 32 THR OG1 : rot 7:sc= -0.789 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N LYS A 19 90.434 -6.078 -1.930 1.00 0.00 N ATOM 52 CA LYS A 19 90.596 -6.226 -0.485 1.00 0.00 C ATOM 53 C LYS A 19 90.173 -4.980 0.288 1.00 0.00 C ATOM 54 O LYS A 19 89.799 -5.068 1.456 1.00 0.00 O ATOM 55 CB LYS A 19 92.045 -6.576 -0.146 1.00 0.00 C ATOM 56 CG LYS A 19 92.418 -8.016 -0.462 1.00 0.00 C ATOM 57 CD LYS A 19 92.910 -8.162 -1.893 1.00 0.00 C ATOM 58 CE LYS A 19 93.730 -9.429 -2.075 1.00 0.00 C ATOM 59 NZ LYS A 19 95.094 -9.135 -2.591 1.00 0.00 N ATOM 0 HA LYS A 19 89.936 -7.038 -0.178 1.00 0.00 H new ATOM 0 HB2 LYS A 19 92.709 -5.909 -0.697 1.00 0.00 H new ATOM 0 HB3 LYS A 19 92.215 -6.391 0.915 1.00 0.00 H new ATOM 0 HG2 LYS A 19 93.193 -8.352 0.227 1.00 0.00 H new ATOM 0 HG3 LYS A 19 91.552 -8.660 -0.306 1.00 0.00 H new ATOM 0 HD2 LYS A 19 92.057 -8.179 -2.572 1.00 0.00 H new ATOM 0 HD3 LYS A 19 93.514 -7.295 -2.161 1.00 0.00 H new ATOM 0 HE2 LYS A 19 93.807 -9.952 -1.122 1.00 0.00 H new ATOM 0 HE3 LYS A 19 93.217 -10.098 -2.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 95.622 -10.024 -2.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 95.021 -8.658 -3.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 95.593 -8.517 -1.920 1.00 0.00 H new ATOM 73 N CYS A 20 90.253 -3.827 -0.352 1.00 0.00 N ATOM 74 CA CYS A 20 89.895 -2.563 0.302 1.00 0.00 C ATOM 75 C CYS A 20 88.390 -2.293 0.320 1.00 0.00 C ATOM 76 O CYS A 20 87.889 -1.684 1.262 1.00 0.00 O ATOM 77 CB CYS A 20 90.596 -1.377 -0.357 1.00 0.00 C ATOM 78 SG CYS A 20 90.413 0.171 0.591 1.00 0.00 S ATOM 0 H CYS A 20 90.560 -3.731 -1.320 1.00 0.00 H new ATOM 0 HA CYS A 20 90.230 -2.672 1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.656 -1.605 -0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 20 90.192 -1.233 -1.359 1.00 0.00 H new ATOM 0 HG CYS A 20 90.747 1.180 -0.157 1.00 0.00 H new ATOM 83 N PRO A 21 87.644 -2.690 -0.729 1.00 0.00 N ATOM 84 CA PRO A 21 86.203 -2.444 -0.797 1.00 0.00 C ATOM 85 C PRO A 21 85.483 -2.746 0.511 1.00 0.00 C ATOM 86 O PRO A 21 84.915 -3.820 0.693 1.00 0.00 O ATOM 87 CB PRO A 21 85.745 -3.391 -1.900 1.00 0.00 C ATOM 88 CG PRO A 21 86.911 -3.455 -2.820 1.00 0.00 C ATOM 89 CD PRO A 21 88.135 -3.378 -1.940 1.00 0.00 C ATOM 0 HA PRO A 21 85.978 -1.395 -0.990 1.00 0.00 H new ATOM 0 HB2 PRO A 21 85.494 -4.375 -1.504 1.00 0.00 H new ATOM 0 HB3 PRO A 21 84.856 -3.015 -2.406 1.00 0.00 H new ATOM 0 HG2 PRO A 21 86.903 -4.379 -3.398 1.00 0.00 H new ATOM 0 HG3 PRO A 21 86.891 -2.632 -3.534 1.00 0.00 H new ATOM 0 HD2 PRO A 21 88.526 -4.369 -1.708 1.00 0.00 H new ATOM 0 HD3 PRO A 21 88.940 -2.821 -2.420 1.00 0.00 H new ATOM 97 N THR A 22 85.524 -1.783 1.422 1.00 0.00 N ATOM 98 CA THR A 22 84.885 -1.917 2.721 1.00 0.00 C ATOM 99 C THR A 22 83.445 -1.414 2.646 1.00 0.00 C ATOM 100 O THR A 22 83.034 -0.866 1.623 1.00 0.00 O ATOM 101 CB THR A 22 85.680 -1.123 3.757 1.00 0.00 C ATOM 102 OG1 THR A 22 86.534 -0.185 3.114 1.00 0.00 O ATOM 103 CG2 THR A 22 86.532 -2.002 4.647 1.00 0.00 C ATOM 0 H THR A 22 85.999 -0.892 1.281 1.00 0.00 H new ATOM 0 HA THR A 22 84.866 -2.966 3.016 1.00 0.00 H new ATOM 0 HB THR A 22 84.942 -0.617 4.379 1.00 0.00 H new ATOM 0 HG1 THR A 22 87.454 -0.313 3.426 1.00 0.00 H new ATOM 0 HG21 THR A 22 87.072 -1.381 5.362 1.00 0.00 H new ATOM 0 HG22 THR A 22 85.893 -2.703 5.185 1.00 0.00 H new ATOM 0 HG23 THR A 22 87.245 -2.556 4.036 1.00 0.00 H new ATOM 111 N PRO A 23 82.652 -1.576 3.722 1.00 0.00 N ATOM 112 CA PRO A 23 81.258 -1.122 3.752 1.00 0.00 C ATOM 113 C PRO A 23 81.095 0.289 3.193 1.00 0.00 C ATOM 114 O PRO A 23 80.011 0.672 2.748 1.00 0.00 O ATOM 115 CB PRO A 23 80.886 -1.161 5.246 1.00 0.00 C ATOM 116 CG PRO A 23 82.152 -1.481 5.975 1.00 0.00 C ATOM 117 CD PRO A 23 83.029 -2.203 4.995 1.00 0.00 C ATOM 0 HA PRO A 23 80.617 -1.749 3.132 1.00 0.00 H new ATOM 0 HB2 PRO A 23 80.479 -0.204 5.572 1.00 0.00 H new ATOM 0 HB3 PRO A 23 80.123 -1.915 5.439 1.00 0.00 H new ATOM 0 HG2 PRO A 23 82.635 -0.572 6.333 1.00 0.00 H new ATOM 0 HG3 PRO A 23 81.952 -2.101 6.849 1.00 0.00 H new ATOM 0 HD2 PRO A 23 84.087 -2.067 5.218 1.00 0.00 H new ATOM 0 HD3 PRO A 23 82.839 -3.276 4.992 1.00 0.00 H new ATOM 125 N GLY A 24 82.179 1.059 3.217 1.00 0.00 N ATOM 126 CA GLY A 24 82.135 2.413 2.708 1.00 0.00 C ATOM 127 C GLY A 24 82.842 2.558 1.374 1.00 0.00 C ATOM 128 O GLY A 24 82.223 2.934 0.377 1.00 0.00 O ATOM 0 H GLY A 24 83.086 0.767 3.581 1.00 0.00 H new ATOM 0 HA2 GLY A 24 81.096 2.723 2.600 1.00 0.00 H new ATOM 0 HA3 GLY A 24 82.594 3.085 3.433 1.00 0.00 H new ATOM 132 N CYS A 25 84.145 2.275 1.353 1.00 0.00 N ATOM 133 CA CYS A 25 84.929 2.394 0.127 1.00 0.00 C ATOM 134 C CYS A 25 84.256 1.652 -1.031 1.00 0.00 C ATOM 135 O CYS A 25 83.424 0.772 -0.811 1.00 0.00 O ATOM 136 CB CYS A 25 86.357 1.869 0.322 1.00 0.00 C ATOM 137 SG CYS A 25 87.416 2.216 -1.129 1.00 0.00 S ATOM 0 H CYS A 25 84.676 1.964 2.167 1.00 0.00 H new ATOM 0 HA CYS A 25 84.982 3.455 -0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.794 2.328 1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 25 86.327 0.794 0.501 1.00 0.00 H new ATOM 0 HG CYS A 25 88.057 3.331 -0.942 1.00 0.00 H new ATOM 142 N ASP A 26 84.606 2.026 -2.263 1.00 0.00 N ATOM 143 CA ASP A 26 84.012 1.399 -3.440 1.00 0.00 C ATOM 144 C ASP A 26 85.005 0.493 -4.169 1.00 0.00 C ATOM 145 O ASP A 26 84.605 -0.468 -4.823 1.00 0.00 O ATOM 146 CB ASP A 26 83.500 2.476 -4.399 1.00 0.00 C ATOM 147 CG ASP A 26 82.509 1.933 -5.410 1.00 0.00 C ATOM 148 OD1 ASP A 26 81.427 1.469 -4.990 1.00 0.00 O ATOM 149 OD2 ASP A 26 82.812 1.974 -6.620 1.00 0.00 O ATOM 0 H ASP A 26 85.291 2.753 -2.469 1.00 0.00 H new ATOM 0 HA ASP A 26 83.184 0.778 -3.099 1.00 0.00 H new ATOM 0 HB2 ASP A 26 83.028 3.274 -3.825 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.345 2.920 -4.926 1.00 0.00 H new ATOM 154 N GLY A 27 86.291 0.819 -4.083 1.00 0.00 N ATOM 155 CA GLY A 27 87.296 0.033 -4.777 1.00 0.00 C ATOM 156 C GLY A 27 87.376 0.454 -6.218 1.00 0.00 C ATOM 157 O GLY A 27 87.425 -0.367 -7.135 1.00 0.00 O ATOM 0 H GLY A 27 86.654 1.608 -3.549 1.00 0.00 H new ATOM 0 HA2 GLY A 27 88.266 0.164 -4.297 1.00 0.00 H new ATOM 0 HA3 GLY A 27 87.049 -1.027 -4.713 1.00 0.00 H new ATOM 161 N THR A 28 87.369 1.755 -6.389 1.00 0.00 N ATOM 162 CA THR A 28 87.424 2.384 -7.677 1.00 0.00 C ATOM 163 C THR A 28 88.038 3.769 -7.525 1.00 0.00 C ATOM 164 O THR A 28 87.626 4.551 -6.668 1.00 0.00 O ATOM 165 CB THR A 28 86.013 2.472 -8.272 1.00 0.00 C ATOM 166 OG1 THR A 28 85.710 1.307 -9.018 1.00 0.00 O ATOM 167 CG2 THR A 28 85.796 3.669 -9.176 1.00 0.00 C ATOM 0 H THR A 28 87.324 2.417 -5.614 1.00 0.00 H new ATOM 0 HA THR A 28 88.042 1.796 -8.356 1.00 0.00 H new ATOM 0 HB THR A 28 85.354 2.578 -7.411 1.00 0.00 H new ATOM 0 HG1 THR A 28 86.136 0.530 -8.599 1.00 0.00 H new ATOM 0 HG21 THR A 28 84.774 3.658 -9.555 1.00 0.00 H new ATOM 0 HG22 THR A 28 85.963 4.586 -8.612 1.00 0.00 H new ATOM 0 HG23 THR A 28 86.494 3.625 -10.012 1.00 0.00 H new ATOM 175 N GLY A 29 89.026 4.063 -8.350 1.00 0.00 N ATOM 176 CA GLY A 29 89.678 5.350 -8.281 1.00 0.00 C ATOM 177 C GLY A 29 90.820 5.367 -7.285 1.00 0.00 C ATOM 178 O GLY A 29 90.813 6.158 -6.360 1.00 0.00 O ATOM 0 H GLY A 29 89.389 3.434 -9.066 1.00 0.00 H new ATOM 0 HA2 GLY A 29 90.057 5.616 -9.268 1.00 0.00 H new ATOM 0 HA3 GLY A 29 88.947 6.110 -8.005 1.00 0.00 H new ATOM 182 N HIS A 30 91.803 4.497 -7.515 1.00 0.00 N ATOM 183 CA HIS A 30 93.023 4.361 -6.689 1.00 0.00 C ATOM 184 C HIS A 30 93.384 5.632 -5.902 1.00 0.00 C ATOM 185 O HIS A 30 92.597 6.560 -5.788 1.00 0.00 O ATOM 186 CB HIS A 30 94.144 4.006 -7.653 1.00 0.00 C ATOM 187 CG HIS A 30 95.212 3.068 -7.174 1.00 0.00 C ATOM 188 ND1 HIS A 30 95.175 1.719 -7.039 1.00 0.00 N flip ATOM 189 CD2 HIS A 30 96.491 3.506 -6.928 1.00 0.00 C flip ATOM 190 CE1 HIS A 30 96.445 1.316 -6.718 1.00 0.00 C flip ATOM 191 NE2 HIS A 30 97.201 2.420 -6.665 1.00 0.00 N flip ATOM 0 H HIS A 30 91.781 3.846 -8.300 1.00 0.00 H new ATOM 0 HA HIS A 30 92.858 3.597 -5.930 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.693 3.571 -8.545 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.627 4.934 -7.960 1.00 0.00 H new ATOM 0 HD1 HIS A 30 94.358 1.119 -7.154 1.00 0.00 H new ATOM 0 HD2 HIS A 30 96.844 4.526 -6.946 1.00 0.00 H new ATOM 0 HE1 HIS A 30 96.773 0.302 -6.542 1.00 0.00 H new ATOM 199 N VAL A 31 94.593 5.649 -5.356 1.00 0.00 N ATOM 200 CA VAL A 31 95.080 6.794 -4.560 1.00 0.00 C ATOM 201 C VAL A 31 94.926 8.140 -5.273 1.00 0.00 C ATOM 202 O VAL A 31 94.697 9.155 -4.621 1.00 0.00 O ATOM 203 CB VAL A 31 96.556 6.610 -4.153 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.464 6.662 -5.371 1.00 0.00 C ATOM 205 CG2 VAL A 31 96.965 7.657 -3.125 1.00 0.00 C ATOM 0 H VAL A 31 95.264 4.886 -5.444 1.00 0.00 H new ATOM 0 HA VAL A 31 94.448 6.812 -3.672 1.00 0.00 H new ATOM 0 HB VAL A 31 96.663 5.626 -3.696 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.500 6.530 -5.059 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.190 5.866 -6.064 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.355 7.627 -5.865 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.010 7.509 -2.851 1.00 0.00 H new ATOM 0 HG22 VAL A 31 96.838 8.653 -3.550 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.340 7.559 -2.237 1.00 0.00 H new ATOM 215 N THR A 32 95.043 8.161 -6.592 1.00 0.00 N ATOM 216 CA THR A 32 94.897 9.399 -7.338 1.00 0.00 C ATOM 217 C THR A 32 93.907 9.215 -8.479 1.00 0.00 C ATOM 218 O THR A 32 93.664 10.135 -9.256 1.00 0.00 O ATOM 219 CB THR A 32 96.247 9.859 -7.886 1.00 0.00 C ATOM 220 OG1 THR A 32 96.069 10.784 -8.948 1.00 0.00 O ATOM 221 CG2 THR A 32 97.095 8.722 -8.406 1.00 0.00 C ATOM 0 H THR A 32 95.238 7.339 -7.164 1.00 0.00 H new ATOM 0 HA THR A 32 94.517 10.164 -6.661 1.00 0.00 H new ATOM 0 HB THR A 32 96.761 10.321 -7.043 1.00 0.00 H new ATOM 0 HG1 THR A 32 95.120 11.018 -9.023 1.00 0.00 H new ATOM 0 HG21 THR A 32 98.040 9.115 -8.781 1.00 0.00 H new ATOM 0 HG22 THR A 32 97.290 8.015 -7.599 1.00 0.00 H new ATOM 0 HG23 THR A 32 96.567 8.214 -9.213 1.00 0.00 H new ATOM 229 N GLY A 33 93.337 8.018 -8.578 1.00 0.00 N ATOM 230 CA GLY A 33 92.397 7.740 -9.625 1.00 0.00 C ATOM 231 C GLY A 33 93.091 7.608 -10.954 1.00 0.00 C ATOM 232 O GLY A 33 92.454 7.607 -12.006 1.00 0.00 O ATOM 0 H GLY A 33 93.517 7.239 -7.944 1.00 0.00 H new ATOM 0 HA2 GLY A 33 91.858 6.820 -9.399 1.00 0.00 H new ATOM 0 HA3 GLY A 33 91.657 8.539 -9.675 1.00 0.00 H new ATOM 236 N LEU A 34 94.410 7.477 -10.901 1.00 0.00 N ATOM 237 CA LEU A 34 95.208 7.329 -12.104 1.00 0.00 C ATOM 238 C LEU A 34 95.446 5.864 -12.370 1.00 0.00 C ATOM 239 O LEU A 34 96.121 5.478 -13.327 1.00 0.00 O ATOM 240 CB LEU A 34 96.522 8.073 -11.968 1.00 0.00 C ATOM 241 CG LEU A 34 96.321 9.536 -11.648 1.00 0.00 C ATOM 242 CD1 LEU A 34 97.631 10.199 -11.244 1.00 0.00 C ATOM 243 CD2 LEU A 34 95.693 10.261 -12.830 1.00 0.00 C ATOM 0 H LEU A 34 94.948 7.471 -10.034 1.00 0.00 H new ATOM 0 HA LEU A 34 94.669 7.760 -12.948 1.00 0.00 H new ATOM 0 HB2 LEU A 34 97.120 7.610 -11.183 1.00 0.00 H new ATOM 0 HB3 LEU A 34 97.087 7.980 -12.895 1.00 0.00 H new ATOM 0 HG LEU A 34 95.640 9.602 -10.800 1.00 0.00 H new ATOM 0 HD11 LEU A 34 97.453 11.251 -11.020 1.00 0.00 H new ATOM 0 HD12 LEU A 34 98.032 9.703 -10.360 1.00 0.00 H new ATOM 0 HD13 LEU A 34 98.347 10.118 -12.062 1.00 0.00 H new ATOM 0 HD21 LEU A 34 95.556 11.313 -12.580 1.00 0.00 H new ATOM 0 HD22 LEU A 34 96.347 10.176 -13.698 1.00 0.00 H new ATOM 0 HD23 LEU A 34 94.726 9.814 -13.059 1.00 0.00 H new ATOM 255 N TYR A 35 94.861 5.051 -11.505 1.00 0.00 N ATOM 256 CA TYR A 35 94.971 3.609 -11.612 1.00 0.00 C ATOM 257 C TYR A 35 93.593 3.022 -11.894 1.00 0.00 C ATOM 258 O TYR A 35 92.575 3.667 -11.636 1.00 0.00 O ATOM 259 CB TYR A 35 95.539 2.995 -10.328 1.00 0.00 C ATOM 260 CG TYR A 35 96.825 3.625 -9.838 1.00 0.00 C ATOM 261 CD1 TYR A 35 96.895 4.982 -9.600 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.964 2.863 -9.613 1.00 0.00 C ATOM 263 CE1 TYR A 35 98.059 5.573 -9.156 1.00 0.00 C ATOM 264 CE2 TYR A 35 99.133 3.444 -9.166 1.00 0.00 C ATOM 265 CZ TYR A 35 99.175 4.800 -8.942 1.00 0.00 C ATOM 266 OH TYR A 35 100.340 5.386 -8.498 1.00 0.00 O ATOM 0 H TYR A 35 94.301 5.371 -10.715 1.00 0.00 H new ATOM 0 HA TYR A 35 95.655 3.375 -12.428 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.789 3.075 -9.541 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.713 1.932 -10.496 1.00 0.00 H new ATOM 0 HD1 TYR A 35 96.020 5.594 -9.765 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.934 1.798 -9.791 1.00 0.00 H new ATOM 0 HE1 TYR A 35 98.094 6.638 -8.977 1.00 0.00 H new ATOM 0 HE2 TYR A 35 100.010 2.837 -8.993 1.00 0.00 H new ATOM 0 HH TYR A 35 101.033 4.700 -8.396 1.00 0.00 H new ATOM 276 N PRO A 36 93.515 1.795 -12.411 1.00 0.00 N ATOM 277 CA PRO A 36 92.228 1.173 -12.683 1.00 0.00 C ATOM 278 C PRO A 36 91.563 0.688 -11.399 1.00 0.00 C ATOM 279 O PRO A 36 91.146 -0.468 -11.315 1.00 0.00 O ATOM 280 CB PRO A 36 92.595 -0.003 -13.587 1.00 0.00 C ATOM 281 CG PRO A 36 93.981 -0.368 -13.182 1.00 0.00 C ATOM 282 CD PRO A 36 94.649 0.915 -12.757 1.00 0.00 C ATOM 0 HA PRO A 36 91.513 1.859 -13.137 1.00 0.00 H new ATOM 0 HB2 PRO A 36 91.909 -0.838 -13.449 1.00 0.00 H new ATOM 0 HB3 PRO A 36 92.550 0.277 -14.640 1.00 0.00 H new ATOM 0 HG2 PRO A 36 93.970 -1.090 -12.365 1.00 0.00 H new ATOM 0 HG3 PRO A 36 94.519 -0.831 -14.009 1.00 0.00 H new ATOM 0 HD2 PRO A 36 95.311 0.760 -11.905 1.00 0.00 H new ATOM 0 HD3 PRO A 36 95.255 1.337 -13.559 1.00 0.00 H new ATOM 290 N HIS A 37 91.504 1.571 -10.381 1.00 0.00 N ATOM 291 CA HIS A 37 90.927 1.238 -9.084 1.00 0.00 C ATOM 292 C HIS A 37 92.017 0.711 -8.188 1.00 0.00 C ATOM 293 O HIS A 37 93.178 0.648 -8.582 1.00 0.00 O ATOM 294 CB HIS A 37 89.802 0.198 -9.174 1.00 0.00 C ATOM 295 CG HIS A 37 88.879 0.386 -10.340 1.00 0.00 C ATOM 296 ND1 HIS A 37 88.325 -0.689 -10.993 1.00 0.00 N ATOM 297 CD2 HIS A 37 88.454 1.528 -10.928 1.00 0.00 C ATOM 298 CE1 HIS A 37 87.580 -0.180 -11.957 1.00 0.00 C ATOM 299 NE2 HIS A 37 87.627 1.159 -11.958 1.00 0.00 N ATOM 0 H HIS A 37 91.856 2.526 -10.445 1.00 0.00 H new ATOM 0 HA HIS A 37 90.486 2.150 -8.681 1.00 0.00 H new ATOM 0 HB2 HIS A 37 90.246 -0.796 -9.234 1.00 0.00 H new ATOM 0 HB3 HIS A 37 89.218 0.231 -8.254 1.00 0.00 H new ATOM 0 HD2 HIS A 37 88.716 2.536 -10.641 1.00 0.00 H new ATOM 0 HE1 HIS A 37 87.005 -0.769 -12.657 1.00 0.00 H new ATOM 0 HE2 HIS A 37 87.141 1.784 -12.601 1.00 0.00 H new ATOM 307 N HIS A 38 91.627 0.305 -7.003 1.00 0.00 N ATOM 308 CA HIS A 38 92.564 -0.262 -6.043 1.00 0.00 C ATOM 309 C HIS A 38 91.948 -1.491 -5.397 1.00 0.00 C ATOM 310 O HIS A 38 90.769 -1.490 -5.038 1.00 0.00 O ATOM 311 CB HIS A 38 92.968 0.768 -4.989 1.00 0.00 C ATOM 312 CG HIS A 38 91.829 1.280 -4.183 1.00 0.00 C ATOM 313 ND1 HIS A 38 91.070 2.366 -4.540 1.00 0.00 N ATOM 314 CD2 HIS A 38 91.328 0.833 -3.011 1.00 0.00 C ATOM 315 CE1 HIS A 38 90.140 2.541 -3.590 1.00 0.00 C ATOM 316 NE2 HIS A 38 90.257 1.632 -2.633 1.00 0.00 N ATOM 0 H HIS A 38 90.663 0.354 -6.673 1.00 0.00 H new ATOM 0 HA HIS A 38 93.471 -0.556 -6.570 1.00 0.00 H new ATOM 0 HB2 HIS A 38 93.702 0.320 -4.320 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.457 1.607 -5.483 1.00 0.00 H new ATOM 0 HD2 HIS A 38 91.702 -0.014 -2.455 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.393 3.321 -3.603 1.00 0.00 H new ATOM 0 HE2 HIS A 38 89.682 1.539 -1.796 1.00 0.00 H new ATOM 324 N ARG A 39 92.732 -2.555 -5.296 1.00 0.00 N ATOM 325 CA ARG A 39 92.239 -3.803 -4.742 1.00 0.00 C ATOM 326 C ARG A 39 92.876 -4.135 -3.402 1.00 0.00 C ATOM 327 O ARG A 39 92.792 -5.280 -2.949 1.00 0.00 O ATOM 328 CB ARG A 39 92.514 -4.941 -5.723 1.00 0.00 C ATOM 329 CG ARG A 39 91.793 -4.788 -7.051 1.00 0.00 C ATOM 330 CD ARG A 39 92.638 -5.308 -8.201 1.00 0.00 C ATOM 331 NE ARG A 39 91.817 -5.869 -9.270 1.00 0.00 N ATOM 332 CZ ARG A 39 92.037 -5.666 -10.567 1.00 0.00 C ATOM 333 NH1 ARG A 39 93.047 -4.906 -10.971 1.00 0.00 N ATOM 334 NH2 ARG A 39 91.240 -6.227 -11.466 1.00 0.00 N ATOM 0 H ARG A 39 93.708 -2.577 -5.590 1.00 0.00 H new ATOM 0 HA ARG A 39 91.168 -3.685 -4.579 1.00 0.00 H new ATOM 0 HB2 ARG A 39 93.587 -5.000 -5.906 1.00 0.00 H new ATOM 0 HB3 ARG A 39 92.217 -5.884 -5.265 1.00 0.00 H new ATOM 0 HG2 ARG A 39 90.847 -5.329 -7.018 1.00 0.00 H new ATOM 0 HG3 ARG A 39 91.554 -3.738 -7.218 1.00 0.00 H new ATOM 0 HD2 ARG A 39 93.248 -4.497 -8.599 1.00 0.00 H new ATOM 0 HD3 ARG A 39 93.324 -6.071 -7.832 1.00 0.00 H new ATOM 0 HE ARG A 39 91.024 -6.454 -9.006 1.00 0.00 H new ATOM 0 HH11 ARG A 39 93.664 -4.471 -10.285 1.00 0.00 H new ATOM 0 HH12 ARG A 39 93.206 -4.757 -11.967 1.00 0.00 H new ATOM 0 HH21 ARG A 39 90.461 -6.812 -11.163 1.00 0.00 H new ATOM 0 HH22 ARG A 39 91.406 -6.074 -12.461 1.00 0.00 H new ATOM 348 N SER A 40 93.519 -3.160 -2.758 1.00 0.00 N ATOM 349 CA SER A 40 94.153 -3.453 -1.482 1.00 0.00 C ATOM 350 C SER A 40 94.707 -2.229 -0.755 1.00 0.00 C ATOM 351 O SER A 40 95.657 -2.365 0.015 1.00 0.00 O ATOM 352 CB SER A 40 95.273 -4.468 -1.690 1.00 0.00 C ATOM 353 OG SER A 40 96.413 -3.860 -2.274 1.00 0.00 O ATOM 0 H SER A 40 93.611 -2.199 -3.086 1.00 0.00 H new ATOM 0 HA SER A 40 93.367 -3.854 -0.842 1.00 0.00 H new ATOM 0 HB2 SER A 40 95.545 -4.914 -0.734 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.920 -5.277 -2.330 1.00 0.00 H new ATOM 0 HG SER A 40 97.116 -4.532 -2.395 1.00 0.00 H new ATOM 359 N LEU A 41 94.129 -1.042 -0.969 1.00 0.00 N ATOM 360 CA LEU A 41 94.599 0.160 -0.278 1.00 0.00 C ATOM 361 C LEU A 41 95.865 0.719 -0.914 1.00 0.00 C ATOM 362 O LEU A 41 96.137 1.915 -0.795 1.00 0.00 O ATOM 363 CB LEU A 41 94.847 -0.112 1.214 1.00 0.00 C ATOM 364 CG LEU A 41 93.899 -1.121 1.876 1.00 0.00 C ATOM 365 CD1 LEU A 41 94.684 -2.140 2.692 1.00 0.00 C ATOM 366 CD2 LEU A 41 92.892 -0.410 2.763 1.00 0.00 C ATOM 0 H LEU A 41 93.347 -0.890 -1.606 1.00 0.00 H new ATOM 0 HA LEU A 41 93.808 0.904 -0.374 1.00 0.00 H new ATOM 0 HB2 LEU A 41 95.869 -0.470 1.333 1.00 0.00 H new ATOM 0 HB3 LEU A 41 94.775 0.833 1.753 1.00 0.00 H new ATOM 0 HG LEU A 41 93.360 -1.645 1.087 1.00 0.00 H new ATOM 0 HD11 LEU A 41 93.994 -2.846 3.153 1.00 0.00 H new ATOM 0 HD12 LEU A 41 95.371 -2.678 2.039 1.00 0.00 H new ATOM 0 HD13 LEU A 41 95.250 -1.626 3.469 1.00 0.00 H new ATOM 0 HD21 LEU A 41 92.230 -1.144 3.222 1.00 0.00 H new ATOM 0 HD22 LEU A 41 93.419 0.141 3.542 1.00 0.00 H new ATOM 0 HD23 LEU A 41 92.304 0.284 2.162 1.00 0.00 H new ATOM 378 N SER A 42 96.633 -0.134 -1.605 1.00 0.00 N ATOM 379 CA SER A 42 97.858 0.314 -2.271 1.00 0.00 C ATOM 380 C SER A 42 97.615 1.652 -2.958 1.00 0.00 C ATOM 381 O SER A 42 98.522 2.471 -3.099 1.00 0.00 O ATOM 382 CB SER A 42 98.327 -0.725 -3.292 1.00 0.00 C ATOM 383 OG SER A 42 97.226 -1.313 -3.960 1.00 0.00 O ATOM 0 H SER A 42 96.429 -1.127 -1.716 1.00 0.00 H new ATOM 0 HA SER A 42 98.639 0.435 -1.520 1.00 0.00 H new ATOM 0 HB2 SER A 42 98.988 -0.253 -4.019 1.00 0.00 H new ATOM 0 HB3 SER A 42 98.907 -1.499 -2.789 1.00 0.00 H new ATOM 0 HG SER A 42 96.927 -2.104 -3.464 1.00 0.00 H new ATOM 389 N GLY A 43 96.365 1.867 -3.352 1.00 0.00 N ATOM 390 CA GLY A 43 95.973 3.099 -3.974 1.00 0.00 C ATOM 391 C GLY A 43 95.052 3.863 -3.071 1.00 0.00 C ATOM 392 O GLY A 43 95.499 4.638 -2.228 1.00 0.00 O ATOM 0 H GLY A 43 95.610 1.190 -3.245 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.855 3.699 -4.198 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.477 2.894 -4.923 1.00 0.00 H new ATOM 396 N CYS A 44 93.758 3.608 -3.234 1.00 0.00 N ATOM 397 CA CYS A 44 92.720 4.257 -2.411 1.00 0.00 C ATOM 398 C CYS A 44 93.035 5.751 -2.207 1.00 0.00 C ATOM 399 O CYS A 44 94.014 6.096 -1.541 1.00 0.00 O ATOM 400 CB CYS A 44 92.614 3.556 -1.050 1.00 0.00 C ATOM 401 SG CYS A 44 90.987 3.716 -0.241 1.00 0.00 S ATOM 0 H CYS A 44 93.393 2.956 -3.928 1.00 0.00 H new ATOM 0 HA CYS A 44 91.768 4.174 -2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.837 2.497 -1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.377 3.962 -0.386 1.00 0.00 H new ATOM 0 HG CYS A 44 90.204 4.444 -0.981 1.00 0.00 H new ATOM 406 N PRO A 45 92.224 6.664 -2.785 1.00 0.00 N ATOM 407 CA PRO A 45 92.433 8.114 -2.682 1.00 0.00 C ATOM 408 C PRO A 45 91.550 8.776 -1.639 1.00 0.00 C ATOM 409 O PRO A 45 91.556 9.996 -1.485 1.00 0.00 O ATOM 410 CB PRO A 45 91.951 8.563 -4.045 1.00 0.00 C ATOM 411 CG PRO A 45 90.730 7.729 -4.247 1.00 0.00 C ATOM 412 CD PRO A 45 91.035 6.379 -3.614 1.00 0.00 C ATOM 0 HA PRO A 45 93.457 8.364 -2.403 1.00 0.00 H new ATOM 0 HB2 PRO A 45 91.722 9.629 -4.064 1.00 0.00 H new ATOM 0 HB3 PRO A 45 92.697 8.384 -4.819 1.00 0.00 H new ATOM 0 HG2 PRO A 45 89.860 8.191 -3.780 1.00 0.00 H new ATOM 0 HG3 PRO A 45 90.503 7.620 -5.307 1.00 0.00 H new ATOM 0 HD2 PRO A 45 90.201 6.017 -3.013 1.00 0.00 H new ATOM 0 HD3 PRO A 45 91.240 5.617 -4.366 1.00 0.00 H new ATOM 420 N HIS A 46 90.753 7.975 -0.967 1.00 0.00 N ATOM 421 CA HIS A 46 89.824 8.486 0.012 1.00 0.00 C ATOM 422 C HIS A 46 90.550 8.951 1.280 1.00 0.00 C ATOM 423 O HIS A 46 90.740 10.150 1.484 1.00 0.00 O ATOM 424 CB HIS A 46 88.792 7.407 0.304 1.00 0.00 C ATOM 425 CG HIS A 46 88.251 6.710 -0.924 1.00 0.00 C ATOM 426 ND1 HIS A 46 88.276 5.392 -1.251 1.00 0.00 N flip ATOM 427 CD2 HIS A 46 87.568 7.392 -1.904 1.00 0.00 C flip ATOM 428 CE1 HIS A 46 87.603 5.257 -2.434 1.00 0.00 C flip ATOM 429 NE2 HIS A 46 87.196 6.478 -2.788 1.00 0.00 N flip ATOM 0 H HIS A 46 90.731 6.962 -1.083 1.00 0.00 H new ATOM 0 HA HIS A 46 89.316 9.366 -0.382 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.240 6.662 0.962 1.00 0.00 H new ATOM 0 HB3 HIS A 46 87.961 7.855 0.848 1.00 0.00 H new ATOM 0 HD2 HIS A 46 87.375 8.454 -1.944 1.00 0.00 H new ATOM 0 HE1 HIS A 46 87.433 4.339 -2.977 1.00 0.00 H new ATOM 0 HE2 HIS A 46 86.664 6.682 -3.634 1.00 0.00 H new ATOM 437 N LYS A 47 90.954 7.998 2.118 1.00 0.00 N ATOM 438 CA LYS A 47 91.679 8.279 3.355 1.00 0.00 C ATOM 439 C LYS A 47 91.006 9.331 4.233 1.00 0.00 C ATOM 440 O LYS A 47 91.574 10.390 4.503 1.00 0.00 O ATOM 441 CB LYS A 47 93.141 8.666 3.046 1.00 0.00 C ATOM 442 CG LYS A 47 93.344 10.086 2.525 1.00 0.00 C ATOM 443 CD LYS A 47 94.252 10.113 1.303 1.00 0.00 C ATOM 444 CE LYS A 47 93.997 11.340 0.439 1.00 0.00 C ATOM 445 NZ LYS A 47 95.197 12.219 0.340 1.00 0.00 N ATOM 0 H LYS A 47 90.787 7.005 1.957 1.00 0.00 H new ATOM 0 HA LYS A 47 91.667 7.357 3.937 1.00 0.00 H new ATOM 0 HB2 LYS A 47 93.732 8.542 3.953 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.537 7.966 2.310 1.00 0.00 H new ATOM 0 HG2 LYS A 47 92.378 10.522 2.270 1.00 0.00 H new ATOM 0 HG3 LYS A 47 93.775 10.704 3.312 1.00 0.00 H new ATOM 0 HD2 LYS A 47 95.294 10.104 1.623 1.00 0.00 H new ATOM 0 HD3 LYS A 47 94.093 9.212 0.711 1.00 0.00 H new ATOM 0 HE2 LYS A 47 93.698 11.023 -0.560 1.00 0.00 H new ATOM 0 HE3 LYS A 47 93.166 11.909 0.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 94.977 13.041 -0.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 95.469 12.544 1.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 95.984 11.686 -0.081 1.00 0.00 H new ATOM 459 N ASP A 48 89.815 9.002 4.738 1.00 0.00 N ATOM 460 CA ASP A 48 89.107 9.900 5.652 1.00 0.00 C ATOM 461 C ASP A 48 88.709 9.157 6.928 1.00 0.00 C ATOM 462 O ASP A 48 88.167 9.755 7.858 1.00 0.00 O ATOM 463 CB ASP A 48 87.871 10.524 5.001 1.00 0.00 C ATOM 464 CG ASP A 48 87.706 11.987 5.359 1.00 0.00 C ATOM 465 OD1 ASP A 48 88.571 12.797 4.962 1.00 0.00 O ATOM 466 OD2 ASP A 48 86.712 12.326 6.034 1.00 0.00 O ATOM 0 H ASP A 48 89.325 8.131 4.533 1.00 0.00 H new ATOM 0 HA ASP A 48 89.792 10.710 5.904 1.00 0.00 H new ATOM 0 HB2 ASP A 48 87.944 10.424 3.918 1.00 0.00 H new ATOM 0 HB3 ASP A 48 86.983 9.974 5.313 1.00 0.00 H new ATOM 471 N ARG A 49 89.010 7.853 6.979 1.00 0.00 N ATOM 472 CA ARG A 49 88.704 7.044 8.161 1.00 0.00 C ATOM 473 C ARG A 49 87.225 7.097 8.561 1.00 0.00 C ATOM 474 O ARG A 49 86.722 8.153 8.946 1.00 0.00 O ATOM 475 CB ARG A 49 89.551 7.513 9.343 1.00 0.00 C ATOM 476 CG ARG A 49 89.436 6.617 10.563 1.00 0.00 C ATOM 477 CD ARG A 49 89.497 7.414 11.854 1.00 0.00 C ATOM 478 NE ARG A 49 89.091 6.614 13.010 1.00 0.00 N ATOM 479 CZ ARG A 49 89.475 6.867 14.261 1.00 0.00 C ATOM 480 NH1 ARG A 49 90.276 7.895 14.523 1.00 0.00 N ATOM 481 NH2 ARG A 49 89.058 6.090 15.254 1.00 0.00 N ATOM 0 H ARG A 49 89.461 7.341 6.221 1.00 0.00 H new ATOM 0 HA ARG A 49 88.937 6.012 7.898 1.00 0.00 H new ATOM 0 HB2 ARG A 49 90.595 7.562 9.035 1.00 0.00 H new ATOM 0 HB3 ARG A 49 89.252 8.525 9.616 1.00 0.00 H new ATOM 0 HG2 ARG A 49 88.498 6.064 10.521 1.00 0.00 H new ATOM 0 HG3 ARG A 49 90.240 5.881 10.551 1.00 0.00 H new ATOM 0 HD2 ARG A 49 90.512 7.782 12.006 1.00 0.00 H new ATOM 0 HD3 ARG A 49 88.850 8.288 11.772 1.00 0.00 H new ATOM 0 HE ARG A 49 88.478 5.815 12.849 1.00 0.00 H new ATOM 0 HH11 ARG A 49 90.600 8.495 13.765 1.00 0.00 H new ATOM 0 HH12 ARG A 49 90.566 8.084 15.482 1.00 0.00 H new ATOM 0 HH21 ARG A 49 88.444 5.299 15.059 1.00 0.00 H new ATOM 0 HH22 ARG A 49 89.352 6.284 16.211 1.00 0.00 H new ATOM 495 N VAL A 50 86.558 5.935 8.501 1.00 0.00 N ATOM 496 CA VAL A 50 85.143 5.786 8.890 1.00 0.00 C ATOM 497 C VAL A 50 84.167 5.810 7.704 1.00 0.00 C ATOM 498 O VAL A 50 83.467 4.825 7.475 1.00 0.00 O ATOM 499 CB VAL A 50 84.691 6.813 9.959 1.00 0.00 C ATOM 500 CG1 VAL A 50 83.298 6.471 10.470 1.00 0.00 C ATOM 501 CG2 VAL A 50 85.686 6.856 11.113 1.00 0.00 C ATOM 0 H VAL A 50 86.985 5.066 8.180 1.00 0.00 H new ATOM 0 HA VAL A 50 85.102 4.790 9.332 1.00 0.00 H new ATOM 0 HB VAL A 50 84.657 7.799 9.496 1.00 0.00 H new ATOM 0 HG11 VAL A 50 82.996 7.202 11.220 1.00 0.00 H new ATOM 0 HG12 VAL A 50 82.591 6.489 9.640 1.00 0.00 H new ATOM 0 HG13 VAL A 50 83.308 5.477 10.916 1.00 0.00 H new ATOM 0 HG21 VAL A 50 85.353 7.582 11.854 1.00 0.00 H new ATOM 0 HG22 VAL A 50 85.751 5.871 11.574 1.00 0.00 H new ATOM 0 HG23 VAL A 50 86.667 7.146 10.737 1.00 0.00 H new ATOM 511 N PRO A 51 84.079 6.913 6.932 1.00 0.00 N ATOM 512 CA PRO A 51 83.156 6.985 5.800 1.00 0.00 C ATOM 513 C PRO A 51 83.699 6.262 4.577 1.00 0.00 C ATOM 514 O PRO A 51 84.785 5.685 4.625 1.00 0.00 O ATOM 515 CB PRO A 51 83.039 8.486 5.539 1.00 0.00 C ATOM 516 CG PRO A 51 84.336 9.058 5.993 1.00 0.00 C ATOM 517 CD PRO A 51 84.850 8.161 7.090 1.00 0.00 C ATOM 0 HA PRO A 51 82.200 6.505 6.011 1.00 0.00 H new ATOM 0 HB2 PRO A 51 82.866 8.691 4.483 1.00 0.00 H new ATOM 0 HB3 PRO A 51 82.203 8.918 6.089 1.00 0.00 H new ATOM 0 HG2 PRO A 51 85.047 9.106 5.168 1.00 0.00 H new ATOM 0 HG3 PRO A 51 84.202 10.076 6.358 1.00 0.00 H new ATOM 0 HD2 PRO A 51 85.921 7.983 6.989 1.00 0.00 H new ATOM 0 HD3 PRO A 51 84.692 8.604 8.073 1.00 0.00 H new ATOM 525 N PRO A 52 82.953 6.267 3.460 1.00 0.00 N ATOM 526 CA PRO A 52 83.388 5.598 2.234 1.00 0.00 C ATOM 527 C PRO A 52 84.770 6.065 1.793 1.00 0.00 C ATOM 528 O PRO A 52 84.890 6.909 0.905 1.00 0.00 O ATOM 529 CB PRO A 52 82.330 6.005 1.203 1.00 0.00 C ATOM 530 CG PRO A 52 81.124 6.342 2.008 1.00 0.00 C ATOM 531 CD PRO A 52 81.638 6.913 3.302 1.00 0.00 C ATOM 0 HA PRO A 52 83.473 4.519 2.364 1.00 0.00 H new ATOM 0 HB2 PRO A 52 82.662 6.858 0.612 1.00 0.00 H new ATOM 0 HB3 PRO A 52 82.125 5.193 0.505 1.00 0.00 H new ATOM 0 HG2 PRO A 52 80.495 7.063 1.486 1.00 0.00 H new ATOM 0 HG3 PRO A 52 80.514 5.457 2.187 1.00 0.00 H new ATOM 0 HD2 PRO A 52 81.726 7.998 3.256 1.00 0.00 H new ATOM 0 HD3 PRO A 52 80.974 6.682 4.135 1.00 0.00 H new ATOM 539 N GLU A 53 85.817 5.518 2.421 1.00 0.00 N ATOM 540 CA GLU A 53 87.173 5.892 2.090 1.00 0.00 C ATOM 541 C GLU A 53 88.076 4.660 1.987 1.00 0.00 C ATOM 542 O GLU A 53 87.984 3.907 1.030 1.00 0.00 O ATOM 543 CB GLU A 53 87.715 6.908 3.106 1.00 0.00 C ATOM 544 CG GLU A 53 86.822 8.121 3.323 1.00 0.00 C ATOM 545 CD GLU A 53 86.874 9.123 2.187 1.00 0.00 C ATOM 546 OE1 GLU A 53 87.957 9.697 1.947 1.00 0.00 O ATOM 547 OE2 GLU A 53 85.830 9.337 1.537 1.00 0.00 O ATOM 0 H GLU A 53 85.739 4.817 3.158 1.00 0.00 H new ATOM 0 HA GLU A 53 87.168 6.370 1.110 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.861 6.405 4.062 1.00 0.00 H new ATOM 0 HB3 GLU A 53 88.695 7.249 2.772 1.00 0.00 H new ATOM 0 HG2 GLU A 53 85.793 7.786 3.454 1.00 0.00 H new ATOM 0 HG3 GLU A 53 87.116 8.617 4.248 1.00 0.00 H new ATOM 554 N ILE A 54 88.950 4.459 2.958 1.00 0.00 N ATOM 555 CA ILE A 54 89.845 3.297 2.949 1.00 0.00 C ATOM 556 C ILE A 54 89.406 2.309 4.024 1.00 0.00 C ATOM 557 O ILE A 54 89.668 1.108 3.932 1.00 0.00 O ATOM 558 CB ILE A 54 91.329 3.680 3.181 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.599 5.124 2.753 1.00 0.00 C ATOM 560 CG2 ILE A 54 92.249 2.724 2.433 1.00 0.00 C ATOM 561 CD1 ILE A 54 93.059 5.524 2.839 1.00 0.00 C ATOM 0 H ILE A 54 89.065 5.077 3.762 1.00 0.00 H new ATOM 0 HA ILE A 54 89.777 2.847 1.959 1.00 0.00 H new ATOM 0 HB ILE A 54 91.534 3.600 4.249 1.00 0.00 H new ATOM 0 HG12 ILE A 54 91.254 5.260 1.728 1.00 0.00 H new ATOM 0 HG13 ILE A 54 91.010 5.795 3.379 1.00 0.00 H new ATOM 0 HG21 ILE A 54 93.287 3.007 2.607 1.00 0.00 H new ATOM 0 HG22 ILE A 54 92.086 1.707 2.791 1.00 0.00 H new ATOM 0 HG23 ILE A 54 92.034 2.772 1.366 1.00 0.00 H new ATOM 0 HD11 ILE A 54 93.172 6.560 2.520 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.404 5.421 3.868 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.652 4.878 2.191 1.00 0.00 H new ATOM 573 N LEU A 55 88.711 2.838 5.029 1.00 0.00 N ATOM 574 CA LEU A 55 88.190 2.046 6.149 1.00 0.00 C ATOM 575 C LEU A 55 89.190 1.001 6.652 1.00 0.00 C ATOM 576 O LEU A 55 88.802 -0.055 7.150 1.00 0.00 O ATOM 577 CB LEU A 55 86.871 1.378 5.760 1.00 0.00 C ATOM 578 CG LEU A 55 85.620 2.176 6.122 1.00 0.00 C ATOM 579 CD1 LEU A 55 84.434 1.715 5.293 1.00 0.00 C ATOM 580 CD2 LEU A 55 85.317 2.040 7.605 1.00 0.00 C ATOM 0 H LEU A 55 88.491 3.832 5.093 1.00 0.00 H new ATOM 0 HA LEU A 55 88.016 2.739 6.973 1.00 0.00 H new ATOM 0 HB2 LEU A 55 86.873 1.200 4.685 1.00 0.00 H new ATOM 0 HB3 LEU A 55 86.816 0.403 6.245 1.00 0.00 H new ATOM 0 HG LEU A 55 85.805 3.227 5.900 1.00 0.00 H new ATOM 0 HD11 LEU A 55 83.552 2.295 5.565 1.00 0.00 H new ATOM 0 HD12 LEU A 55 84.651 1.860 4.235 1.00 0.00 H new ATOM 0 HD13 LEU A 55 84.246 0.658 5.483 1.00 0.00 H new ATOM 0 HD21 LEU A 55 84.423 2.614 7.848 1.00 0.00 H new ATOM 0 HD22 LEU A 55 85.151 0.990 7.848 1.00 0.00 H new ATOM 0 HD23 LEU A 55 86.159 2.418 8.185 1.00 0.00 H new