USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 323 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 THR OG1 : rot -78:sc= 0.483 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.129 F(o=-3.4!,f=-0.13) USER MOD Single : A 20 THR OG1 : rot 170:sc= -1.72! USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 165:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 173:sc= -0.0311 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 111:sc= 0.00679 USER MOD Single : A 46 ASN : amide:sc= -1.11 K(o=-1.1,f=-7!) USER MOD Single : A 47 TYR OH : rot 172:sc= 1.39 USER MOD Single : A 52 LYS NZ :NH3+ -150:sc= -0.0318 (180deg=-0.245) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 8.926 0.991 -0.406 1.00 0.00 N ATOM 65 CA THR A 5 8.100 -0.184 -0.588 1.00 0.00 C ATOM 66 C THR A 5 8.684 -1.132 -1.627 1.00 0.00 C ATOM 67 O THR A 5 9.666 -0.823 -2.303 1.00 0.00 O ATOM 68 CB THR A 5 6.708 0.232 -1.055 1.00 0.00 C ATOM 69 OG1 THR A 5 6.790 1.046 -2.212 1.00 0.00 O ATOM 70 CG2 THR A 5 5.915 0.995 -0.029 1.00 0.00 C ATOM 0 HA THR A 5 8.053 -0.698 0.372 1.00 0.00 H new ATOM 0 HB THR A 5 6.193 -0.708 -1.254 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.039 1.958 -1.953 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.939 1.252 -0.441 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.782 0.379 0.860 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.448 1.908 0.238 1.00 0.00 H new ATOM 78 N VAL A 6 8.008 -2.255 -1.783 1.00 0.00 N ATOM 79 CA VAL A 6 8.351 -3.260 -2.776 1.00 0.00 C ATOM 80 C VAL A 6 7.207 -3.273 -3.756 1.00 0.00 C ATOM 81 O VAL A 6 6.370 -2.379 -3.703 1.00 0.00 O ATOM 82 CB VAL A 6 8.507 -4.675 -2.166 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.748 -5.368 -2.702 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.528 -4.620 -0.646 1.00 0.00 C ATOM 0 H VAL A 6 7.195 -2.499 -1.217 1.00 0.00 H new ATOM 0 HA VAL A 6 9.309 -3.013 -3.233 1.00 0.00 H new ATOM 0 HB VAL A 6 7.639 -5.262 -2.466 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.832 -6.359 -2.257 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.673 -5.462 -3.785 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.631 -4.781 -2.449 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.639 -5.628 -0.247 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.365 -4.005 -0.316 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.595 -4.187 -0.285 1.00 0.00 H new ATOM 94 N GLY A 7 7.152 -4.288 -4.597 1.00 0.00 N ATOM 95 CA GLY A 7 6.055 -4.427 -5.555 1.00 0.00 C ATOM 96 C GLY A 7 5.533 -3.108 -6.096 1.00 0.00 C ATOM 97 O GLY A 7 6.307 -2.268 -6.570 1.00 0.00 O ATOM 0 H GLY A 7 7.849 -5.031 -4.642 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.392 -5.042 -6.390 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.234 -4.961 -5.076 1.00 0.00 H new ATOM 101 N GLY A 8 4.215 -2.930 -5.959 1.00 0.00 N ATOM 102 CA GLY A 8 3.525 -1.715 -6.369 1.00 0.00 C ATOM 103 C GLY A 8 3.979 -1.111 -7.681 1.00 0.00 C ATOM 104 O GLY A 8 4.406 -1.810 -8.599 1.00 0.00 O ATOM 0 H GLY A 8 3.597 -3.635 -5.556 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.459 -1.931 -6.440 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.647 -0.968 -5.585 1.00 0.00 H new ATOM 108 N ASN A 9 3.872 0.211 -7.753 1.00 0.00 N ATOM 109 CA ASN A 9 4.268 0.967 -8.937 1.00 0.00 C ATOM 110 C ASN A 9 4.885 2.304 -8.534 1.00 0.00 C ATOM 111 O ASN A 9 5.211 3.137 -9.384 1.00 0.00 O ATOM 112 CB ASN A 9 3.090 1.171 -9.918 1.00 0.00 C ATOM 113 CG ASN A 9 1.843 1.827 -9.339 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.881 2.181 -8.078 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 0.849 2.007 -10.040 1.00 0.00 N flip ATOM 0 H ASN A 9 3.509 0.788 -6.994 1.00 0.00 H new ATOM 0 HA ASN A 9 5.021 0.381 -9.465 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.440 1.777 -10.754 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.809 0.199 -10.324 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.856 1.718 -11.018 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.018 2.445 -9.643 1.00 0.00 H new ATOM 147 N ALA A 13 8.925 4.871 -2.865 1.00 0.00 N ATOM 148 CA ALA A 13 7.993 5.603 -2.024 1.00 0.00 C ATOM 149 C ALA A 13 7.643 4.783 -0.790 1.00 0.00 C ATOM 150 O ALA A 13 7.546 3.564 -0.867 1.00 0.00 O ATOM 151 CB ALA A 13 6.737 5.961 -2.807 1.00 0.00 C ATOM 0 HA ALA A 13 8.467 6.529 -1.700 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.050 6.509 -2.162 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.006 6.582 -3.662 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.255 5.049 -3.159 1.00 0.00 H new ATOM 157 N PRO A 14 7.454 5.436 0.366 1.00 0.00 N ATOM 158 CA PRO A 14 7.114 4.758 1.614 1.00 0.00 C ATOM 159 C PRO A 14 5.603 4.579 1.780 1.00 0.00 C ATOM 160 O PRO A 14 4.816 5.196 1.062 1.00 0.00 O ATOM 161 CB PRO A 14 7.658 5.717 2.672 1.00 0.00 C ATOM 162 CG PRO A 14 7.561 7.078 2.054 1.00 0.00 C ATOM 163 CD PRO A 14 7.563 6.894 0.552 1.00 0.00 C ATOM 0 HA PRO A 14 7.526 3.750 1.670 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.076 5.660 3.592 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.689 5.474 2.931 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.651 7.583 2.378 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.399 7.702 2.365 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.729 7.418 0.085 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.476 7.285 0.104 1.00 0.00 H new ATOM 171 N CYS A 15 5.198 3.750 2.739 1.00 0.00 N ATOM 172 CA CYS A 15 3.778 3.525 2.996 1.00 0.00 C ATOM 173 C CYS A 15 3.243 4.635 3.900 1.00 0.00 C ATOM 174 O CYS A 15 3.827 4.912 4.949 1.00 0.00 O ATOM 175 CB CYS A 15 3.551 2.185 3.709 1.00 0.00 C ATOM 176 SG CYS A 15 4.659 0.834 3.187 1.00 0.00 S ATOM 0 H CYS A 15 5.828 3.226 3.347 1.00 0.00 H new ATOM 0 HA CYS A 15 3.261 3.517 2.036 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.669 2.337 4.782 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.520 1.873 3.543 1.00 0.00 H new ATOM 181 N VAL A 16 2.136 5.258 3.515 1.00 0.00 N ATOM 182 CA VAL A 16 1.543 6.320 4.324 1.00 0.00 C ATOM 183 C VAL A 16 0.423 5.761 5.191 1.00 0.00 C ATOM 184 O VAL A 16 -0.612 5.335 4.682 1.00 0.00 O ATOM 185 CB VAL A 16 0.989 7.460 3.445 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.280 8.503 4.295 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.100 8.107 2.638 1.00 0.00 C ATOM 0 H VAL A 16 1.632 5.049 2.653 1.00 0.00 H new ATOM 0 HA VAL A 16 2.331 6.726 4.958 1.00 0.00 H new ATOM 0 HB VAL A 16 0.265 7.028 2.754 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.102 9.297 3.653 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.549 8.036 4.827 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.982 8.924 5.014 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.686 8.908 2.026 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.849 8.518 3.315 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.564 7.360 1.993 1.00 0.00 H new ATOM 197 N PHE A 17 0.639 5.747 6.500 1.00 0.00 N ATOM 198 CA PHE A 17 -0.348 5.230 7.432 1.00 0.00 C ATOM 199 C PHE A 17 -1.007 6.366 8.196 1.00 0.00 C ATOM 200 O PHE A 17 -0.339 7.312 8.617 1.00 0.00 O ATOM 201 CB PHE A 17 0.306 4.257 8.417 1.00 0.00 C ATOM 202 CG PHE A 17 0.815 2.989 7.787 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.502 2.672 6.481 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.619 2.121 8.503 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.983 1.516 5.895 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.111 0.964 7.925 1.00 0.00 C ATOM 207 CZ PHE A 17 1.793 0.657 6.613 1.00 0.00 C ATOM 0 H PHE A 17 1.493 6.090 6.939 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.110 4.700 6.861 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.136 4.762 8.912 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.418 4.000 9.191 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.128 3.337 5.908 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.867 2.350 9.529 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.725 1.283 4.872 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.743 0.301 8.497 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.174 -0.244 6.156 1.00 0.00 H new ATOM 217 N PRO A 18 -2.327 6.290 8.386 1.00 0.00 N ATOM 218 CA PRO A 18 -3.141 5.184 7.899 1.00 0.00 C ATOM 219 C PRO A 18 -3.601 5.395 6.465 1.00 0.00 C ATOM 220 O PRO A 18 -4.118 6.458 6.122 1.00 0.00 O ATOM 221 CB PRO A 18 -4.351 5.182 8.842 1.00 0.00 C ATOM 222 CG PRO A 18 -4.276 6.455 9.639 1.00 0.00 C ATOM 223 CD PRO A 18 -3.136 7.275 9.093 1.00 0.00 C ATOM 0 HA PRO A 18 -2.584 4.247 7.893 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.282 5.132 8.278 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.329 4.312 9.498 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.213 7.007 9.566 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.117 6.236 10.695 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.489 8.061 8.425 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.573 7.762 9.889 1.00 0.00 H new ATOM 231 N PHE A 19 -3.444 4.381 5.629 1.00 0.00 N ATOM 232 CA PHE A 19 -3.894 4.501 4.254 1.00 0.00 C ATOM 233 C PHE A 19 -5.231 3.814 4.106 1.00 0.00 C ATOM 234 O PHE A 19 -5.391 2.656 4.465 1.00 0.00 O ATOM 235 CB PHE A 19 -2.896 3.936 3.238 1.00 0.00 C ATOM 236 CG PHE A 19 -2.658 2.454 3.323 1.00 0.00 C ATOM 237 CD1 PHE A 19 -1.919 1.912 4.353 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.169 1.605 2.353 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.689 0.552 4.413 1.00 0.00 C ATOM 240 CE2 PHE A 19 -2.943 0.250 2.408 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.202 -0.280 3.438 1.00 0.00 C ATOM 0 H PHE A 19 -3.019 3.486 5.871 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.983 5.565 4.036 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.251 4.173 2.235 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.942 4.448 3.368 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.516 2.557 5.120 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.753 2.014 1.542 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.107 0.139 5.224 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.347 -0.397 1.643 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.022 -1.344 3.484 1.00 0.00 H new ATOM 251 N THR A 20 -6.196 4.526 3.593 1.00 0.00 N ATOM 252 CA THR A 20 -7.520 3.968 3.430 1.00 0.00 C ATOM 253 C THR A 20 -7.669 3.340 2.054 1.00 0.00 C ATOM 254 O THR A 20 -7.488 4.005 1.029 1.00 0.00 O ATOM 255 CB THR A 20 -8.575 5.058 3.656 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.421 5.627 4.947 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.002 4.565 3.541 1.00 0.00 C ATOM 0 H THR A 20 -6.096 5.492 3.280 1.00 0.00 H new ATOM 0 HA THR A 20 -7.669 3.183 4.171 1.00 0.00 H new ATOM 0 HB THR A 20 -8.407 5.790 2.866 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.987 6.424 5.023 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.688 5.394 3.714 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.167 4.159 2.543 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.179 3.787 4.283 1.00 0.00 H new ATOM 265 N PHE A 21 -8.003 2.056 2.037 1.00 0.00 N ATOM 266 CA PHE A 21 -8.187 1.338 0.793 1.00 0.00 C ATOM 267 C PHE A 21 -9.617 0.911 0.666 1.00 0.00 C ATOM 268 O PHE A 21 -10.146 0.247 1.555 1.00 0.00 O ATOM 269 CB PHE A 21 -7.323 0.092 0.728 1.00 0.00 C ATOM 270 CG PHE A 21 -7.367 -0.641 -0.591 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.552 -0.256 -1.634 1.00 0.00 C ATOM 272 CD2 PHE A 21 -8.199 -1.738 -0.777 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.556 -0.940 -2.837 1.00 0.00 C ATOM 274 CE2 PHE A 21 -8.199 -2.430 -1.970 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.377 -2.035 -3.002 1.00 0.00 C ATOM 0 H PHE A 21 -8.151 1.494 2.875 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.902 2.012 -0.015 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.291 0.372 0.938 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.635 -0.591 1.518 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.899 0.595 -1.510 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.854 -2.053 0.022 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.917 -0.616 -3.645 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.846 -3.285 -2.095 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.376 -2.580 -3.935 1.00 0.00 H new ATOM 285 N LEU A 22 -10.182 1.212 -0.482 1.00 0.00 N ATOM 286 CA LEU A 22 -11.507 0.827 -0.851 1.00 0.00 C ATOM 287 C LEU A 22 -12.481 0.822 0.319 1.00 0.00 C ATOM 288 O LEU A 22 -13.286 -0.094 0.483 1.00 0.00 O ATOM 289 CB LEU A 22 -11.340 -0.514 -1.507 1.00 0.00 C ATOM 290 CG LEU A 22 -10.835 -0.445 -2.945 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.890 0.129 -3.809 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.600 0.408 -3.100 1.00 0.00 C ATOM 0 H LEU A 22 -9.705 1.752 -1.204 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.966 1.547 -1.529 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.644 -1.111 -0.917 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.297 -1.035 -1.494 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.581 -1.465 -3.233 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.531 0.179 -4.837 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.779 -0.501 -3.765 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -12.139 1.132 -3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.292 0.416 -4.146 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.818 1.426 -2.779 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.796 -0.001 -2.488 1.00 0.00 H new ATOM 304 N GLY A 23 -12.405 1.885 1.109 1.00 0.00 N ATOM 305 CA GLY A 23 -13.295 2.041 2.250 1.00 0.00 C ATOM 306 C GLY A 23 -12.686 1.784 3.632 1.00 0.00 C ATOM 307 O GLY A 23 -13.239 2.264 4.623 1.00 0.00 O ATOM 0 H GLY A 23 -11.740 2.648 0.981 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.693 3.056 2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.140 1.365 2.118 1.00 0.00 H new ATOM 311 N ASN A 24 -11.599 1.019 3.751 1.00 0.00 N ATOM 312 CA ASN A 24 -11.049 0.740 5.073 1.00 0.00 C ATOM 313 C ASN A 24 -9.702 1.405 5.312 1.00 0.00 C ATOM 314 O ASN A 24 -8.799 1.310 4.489 1.00 0.00 O ATOM 315 CB ASN A 24 -10.904 -0.763 5.254 1.00 0.00 C ATOM 316 CG ASN A 24 -12.225 -1.487 5.144 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.062 -1.414 6.041 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.426 -2.169 4.028 1.00 0.00 N ATOM 0 H ASN A 24 -11.097 0.594 2.972 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.746 1.156 5.801 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.216 -1.152 4.503 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.461 -0.968 6.229 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.306 -2.664 3.884 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.701 -2.200 3.312 1.00 0.00 H new ATOM 325 N LYS A 25 -9.566 2.052 6.461 1.00 0.00 N ATOM 326 CA LYS A 25 -8.340 2.703 6.839 1.00 0.00 C ATOM 327 C LYS A 25 -7.342 1.662 7.323 1.00 0.00 C ATOM 328 O LYS A 25 -7.665 0.856 8.198 1.00 0.00 O ATOM 329 CB LYS A 25 -8.650 3.675 7.956 1.00 0.00 C ATOM 330 CG LYS A 25 -9.758 4.661 7.620 1.00 0.00 C ATOM 331 CD LYS A 25 -10.022 5.608 8.775 1.00 0.00 C ATOM 332 CE LYS A 25 -8.823 6.510 9.037 1.00 0.00 C ATOM 333 NZ LYS A 25 -8.898 7.169 10.366 1.00 0.00 N ATOM 0 H LYS A 25 -10.311 2.135 7.153 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.910 3.233 5.989 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.934 3.113 8.846 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.745 4.230 8.204 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.482 5.233 6.734 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.671 4.117 7.377 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.898 6.219 8.554 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.251 5.034 9.673 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.907 5.922 8.976 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.766 7.271 8.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.062 7.773 10.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.758 7.752 10.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.926 6.445 11.112 1.00 0.00 H new ATOM 347 N TYR A 26 -6.150 1.654 6.754 1.00 0.00 N ATOM 348 CA TYR A 26 -5.156 0.683 7.139 1.00 0.00 C ATOM 349 C TYR A 26 -4.003 1.328 7.884 1.00 0.00 C ATOM 350 O TYR A 26 -3.289 2.184 7.362 1.00 0.00 O ATOM 351 CB TYR A 26 -4.646 -0.065 5.918 1.00 0.00 C ATOM 352 CG TYR A 26 -5.728 -0.759 5.124 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.824 -1.337 5.748 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.634 -0.866 3.750 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.789 -1.998 5.020 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.595 -1.519 3.021 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.670 -2.087 3.657 1.00 0.00 C ATOM 358 OH TYR A 26 -8.632 -2.749 2.929 1.00 0.00 O ATOM 0 H TYR A 26 -5.853 2.307 6.029 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.631 -0.026 7.816 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.125 0.637 5.266 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.914 -0.806 6.239 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.922 -1.268 6.821 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.789 -0.428 3.241 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.636 -2.444 5.521 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.506 -1.586 1.947 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.537 -2.523 1.980 1.00 0.00 H new ATOM 368 N GLU A 27 -3.841 0.892 9.112 1.00 0.00 N ATOM 369 CA GLU A 27 -2.798 1.379 9.991 1.00 0.00 C ATOM 370 C GLU A 27 -1.535 0.553 9.836 1.00 0.00 C ATOM 371 O GLU A 27 -0.465 0.929 10.314 1.00 0.00 O ATOM 372 CB GLU A 27 -3.302 1.294 11.417 1.00 0.00 C ATOM 373 CG GLU A 27 -4.623 2.009 11.650 1.00 0.00 C ATOM 374 CD GLU A 27 -4.442 3.479 11.955 1.00 0.00 C ATOM 375 OE1 GLU A 27 -3.284 3.940 12.015 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.457 4.176 12.139 1.00 0.00 O ATOM 0 H GLU A 27 -4.436 0.180 9.536 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.555 2.410 9.735 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.416 0.245 11.689 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.550 1.716 12.083 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.252 1.900 10.767 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.149 1.532 12.477 1.00 0.00 H new ATOM 383 N SER A 28 -1.673 -0.572 9.163 1.00 0.00 N ATOM 384 CA SER A 28 -0.575 -1.469 8.913 1.00 0.00 C ATOM 385 C SER A 28 -0.650 -1.917 7.466 1.00 0.00 C ATOM 386 O SER A 28 -1.467 -1.400 6.705 1.00 0.00 O ATOM 387 CB SER A 28 -0.675 -2.671 9.847 1.00 0.00 C ATOM 388 OG SER A 28 -1.981 -3.221 9.835 1.00 0.00 O ATOM 0 H SER A 28 -2.561 -0.887 8.773 1.00 0.00 H new ATOM 0 HA SER A 28 0.377 -0.970 9.095 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.045 -3.431 9.545 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.414 -2.370 10.861 1.00 0.00 H new ATOM 0 HG SER A 28 -2.017 -3.991 10.440 1.00 0.00 H new ATOM 394 N CYS A 29 0.165 -2.884 7.078 1.00 0.00 N ATOM 395 CA CYS A 29 0.111 -3.370 5.716 1.00 0.00 C ATOM 396 C CYS A 29 -1.181 -4.144 5.504 1.00 0.00 C ATOM 397 O CYS A 29 -1.884 -4.479 6.457 1.00 0.00 O ATOM 398 CB CYS A 29 1.311 -4.247 5.394 1.00 0.00 C ATOM 399 SG CYS A 29 2.914 -3.384 5.535 1.00 0.00 S ATOM 0 H CYS A 29 0.857 -3.338 7.675 1.00 0.00 H new ATOM 0 HA CYS A 29 0.137 -2.514 5.042 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.311 -5.106 6.065 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.205 -4.634 4.380 1.00 0.00 H new ATOM 404 N THR A 30 -1.499 -4.402 4.259 1.00 0.00 N ATOM 405 CA THR A 30 -2.719 -5.106 3.924 1.00 0.00 C ATOM 406 C THR A 30 -2.492 -6.016 2.734 1.00 0.00 C ATOM 407 O THR A 30 -1.474 -5.931 2.058 1.00 0.00 O ATOM 408 CB THR A 30 -3.819 -4.090 3.572 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.072 -4.733 3.423 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.529 -3.346 2.284 1.00 0.00 C ATOM 0 H THR A 30 -0.929 -4.135 3.456 1.00 0.00 H new ATOM 0 HA THR A 30 -3.023 -5.705 4.782 1.00 0.00 H new ATOM 0 HB THR A 30 -3.844 -3.380 4.399 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.775 -4.059 3.317 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.336 -2.642 2.081 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.589 -2.803 2.381 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.454 -4.058 1.462 1.00 0.00 H new ATOM 418 N SER A 31 -3.473 -6.836 2.451 1.00 0.00 N ATOM 419 CA SER A 31 -3.422 -7.711 1.305 1.00 0.00 C ATOM 420 C SER A 31 -4.674 -7.451 0.483 1.00 0.00 C ATOM 421 O SER A 31 -5.104 -8.277 -0.317 1.00 0.00 O ATOM 422 CB SER A 31 -3.306 -9.177 1.736 1.00 0.00 C ATOM 423 OG SER A 31 -4.387 -9.557 2.572 1.00 0.00 O ATOM 0 H SER A 31 -4.326 -6.916 3.005 1.00 0.00 H new ATOM 0 HA SER A 31 -2.537 -7.509 0.701 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.284 -9.817 0.854 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.365 -9.329 2.264 1.00 0.00 H new ATOM 0 HG SER A 31 -4.287 -10.497 2.829 1.00 0.00 H new ATOM 429 N ALA A 32 -5.247 -6.265 0.720 1.00 0.00 N ATOM 430 CA ALA A 32 -6.459 -5.816 0.048 1.00 0.00 C ATOM 431 C ALA A 32 -6.252 -5.740 -1.447 1.00 0.00 C ATOM 432 O ALA A 32 -5.255 -5.204 -1.918 1.00 0.00 O ATOM 433 CB ALA A 32 -6.883 -4.450 0.585 1.00 0.00 C ATOM 0 H ALA A 32 -4.876 -5.590 1.389 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.247 -6.541 0.249 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.790 -4.124 0.076 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.075 -4.523 1.656 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.087 -3.726 0.408 1.00 0.00 H new ATOM 439 N GLY A 33 -7.194 -6.285 -2.196 1.00 0.00 N ATOM 440 CA GLY A 33 -7.083 -6.271 -3.640 1.00 0.00 C ATOM 441 C GLY A 33 -6.123 -7.324 -4.147 1.00 0.00 C ATOM 442 O GLY A 33 -6.020 -7.555 -5.354 1.00 0.00 O ATOM 0 H GLY A 33 -8.033 -6.737 -1.833 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.066 -6.435 -4.080 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.747 -5.287 -3.968 1.00 0.00 H new ATOM 446 N ARG A 34 -5.417 -7.971 -3.224 1.00 0.00 N ATOM 447 CA ARG A 34 -4.465 -9.001 -3.580 1.00 0.00 C ATOM 448 C ARG A 34 -4.969 -10.380 -3.182 1.00 0.00 C ATOM 449 O ARG A 34 -5.443 -11.142 -4.026 1.00 0.00 O ATOM 450 CB ARG A 34 -3.117 -8.762 -2.906 1.00 0.00 C ATOM 451 CG ARG A 34 -2.462 -7.446 -3.259 1.00 0.00 C ATOM 452 CD ARG A 34 -0.957 -7.623 -3.380 1.00 0.00 C ATOM 453 NE ARG A 34 -0.610 -8.684 -4.322 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.737 -8.577 -5.643 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.135 -7.436 -6.182 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.459 -9.614 -6.418 1.00 0.00 N ATOM 0 H ARG A 34 -5.492 -7.794 -2.222 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.344 -8.958 -4.662 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.253 -8.807 -1.825 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.441 -9.573 -3.177 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.868 -7.070 -4.198 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.688 -6.703 -2.494 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.506 -6.686 -3.706 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.538 -7.855 -2.401 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.248 -9.560 -3.945 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.345 -6.636 -5.585 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.232 -7.356 -7.194 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.148 -10.492 -6.003 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.556 -9.535 -7.430 1.00 0.00 H new ATOM 500 N LYS A 38 1.515 -11.860 -1.221 1.00 0.00 N ATOM 501 CA LYS A 38 2.243 -10.695 -0.747 1.00 0.00 C ATOM 502 C LYS A 38 1.324 -9.595 -0.246 1.00 0.00 C ATOM 503 O LYS A 38 0.347 -9.230 -0.905 1.00 0.00 O ATOM 504 CB LYS A 38 3.097 -10.118 -1.865 1.00 0.00 C ATOM 505 CG LYS A 38 3.723 -11.172 -2.764 1.00 0.00 C ATOM 506 CD LYS A 38 2.872 -11.440 -3.993 1.00 0.00 C ATOM 507 CE LYS A 38 3.500 -12.492 -4.887 1.00 0.00 C ATOM 508 NZ LYS A 38 2.669 -12.762 -6.092 1.00 0.00 N ATOM 0 HA LYS A 38 2.861 -11.038 0.083 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.483 -9.453 -2.473 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.889 -9.510 -1.428 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.715 -10.844 -3.073 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.854 -12.097 -2.203 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.880 -11.769 -3.685 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.741 -10.515 -4.555 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.492 -12.161 -5.196 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.633 -13.415 -4.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.132 -13.486 -6.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.731 -13.102 -5.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.563 -11.887 -6.644 1.00 0.00 H new ATOM 522 N MET A 39 1.685 -9.025 0.894 1.00 0.00 N ATOM 523 CA MET A 39 0.941 -7.924 1.458 1.00 0.00 C ATOM 524 C MET A 39 1.601 -6.622 1.006 1.00 0.00 C ATOM 525 O MET A 39 2.795 -6.602 0.705 1.00 0.00 O ATOM 526 CB MET A 39 0.906 -8.012 2.983 1.00 0.00 C ATOM 527 CG MET A 39 0.288 -9.292 3.526 1.00 0.00 C ATOM 528 SD MET A 39 0.217 -9.301 5.327 1.00 0.00 S ATOM 529 CE MET A 39 -0.642 -10.841 5.623 1.00 0.00 C ATOM 0 H MET A 39 2.494 -9.313 1.444 1.00 0.00 H new ATOM 0 HA MET A 39 -0.091 -7.959 1.110 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.924 -7.925 3.363 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.347 -7.160 3.371 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.718 -9.407 3.124 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.868 -10.148 3.182 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.763 -10.990 6.696 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.623 -10.808 5.148 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.065 -11.666 5.205 1.00 0.00 H new ATOM 539 N TRP A 40 0.833 -5.549 0.932 1.00 0.00 N ATOM 540 CA TRP A 40 1.358 -4.268 0.483 1.00 0.00 C ATOM 541 C TRP A 40 0.921 -3.122 1.400 1.00 0.00 C ATOM 542 O TRP A 40 0.434 -3.342 2.506 1.00 0.00 O ATOM 543 CB TRP A 40 0.896 -3.992 -0.952 1.00 0.00 C ATOM 544 CG TRP A 40 -0.597 -3.994 -1.088 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.446 -5.064 -1.023 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.421 -2.845 -1.260 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.742 -4.641 -1.161 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.752 -3.282 -1.304 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.156 -1.483 -1.388 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.815 -2.405 -1.464 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.212 -0.613 -1.541 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.525 -1.074 -1.577 1.00 0.00 C ATOM 0 H TRP A 40 -0.157 -5.538 1.177 1.00 0.00 H new ATOM 0 HA TRP A 40 2.446 -4.323 0.516 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.285 -3.027 -1.276 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.319 -4.745 -1.617 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.140 -6.090 -0.884 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.566 -5.243 -1.158 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.140 -1.116 -1.368 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.834 -2.761 -1.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.018 0.445 -1.635 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.331 -0.365 -1.697 1.00 0.00 H new ATOM 563 N CYS A 41 1.116 -1.903 0.918 1.00 0.00 N ATOM 564 CA CYS A 41 0.772 -0.686 1.643 1.00 0.00 C ATOM 565 C CYS A 41 0.659 0.461 0.648 1.00 0.00 C ATOM 566 O CYS A 41 1.413 0.511 -0.323 1.00 0.00 O ATOM 567 CB CYS A 41 1.861 -0.365 2.678 1.00 0.00 C ATOM 568 SG CYS A 41 3.546 -0.369 1.981 1.00 0.00 S ATOM 0 H CYS A 41 1.523 -1.728 -0.001 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.176 -0.825 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.659 0.613 3.116 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.809 -1.093 3.487 1.00 0.00 H new ATOM 573 N ALA A 42 -0.268 1.382 0.866 1.00 0.00 N ATOM 574 CA ALA A 42 -0.402 2.504 -0.050 1.00 0.00 C ATOM 575 C ALA A 42 0.668 3.527 0.244 1.00 0.00 C ATOM 576 O ALA A 42 1.146 3.628 1.373 1.00 0.00 O ATOM 577 CB ALA A 42 -1.767 3.158 0.033 1.00 0.00 C ATOM 0 H ALA A 42 -0.923 1.377 1.648 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.288 2.115 -1.062 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.815 3.989 -0.670 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.536 2.427 -0.216 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.932 3.528 1.045 1.00 0.00 H new ATOM 583 N THR A 43 1.046 4.277 -0.764 1.00 0.00 N ATOM 584 CA THR A 43 2.070 5.283 -0.603 1.00 0.00 C ATOM 585 C THR A 43 1.446 6.675 -0.520 1.00 0.00 C ATOM 586 O THR A 43 2.138 7.696 -0.526 1.00 0.00 O ATOM 587 CB THR A 43 3.073 5.146 -1.738 1.00 0.00 C ATOM 588 OG1 THR A 43 2.452 5.350 -2.997 1.00 0.00 O ATOM 589 CG2 THR A 43 3.692 3.766 -1.758 1.00 0.00 C ATOM 0 H THR A 43 0.660 4.210 -1.706 1.00 0.00 H new ATOM 0 HA THR A 43 2.605 5.137 0.336 1.00 0.00 H new ATOM 0 HB THR A 43 3.839 5.902 -1.566 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.119 5.258 -3.709 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.405 3.699 -2.580 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.208 3.585 -0.815 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.910 3.019 -1.893 1.00 0.00 H new ATOM 597 N THR A 44 0.122 6.688 -0.400 1.00 0.00 N ATOM 598 CA THR A 44 -0.648 7.915 -0.264 1.00 0.00 C ATOM 599 C THR A 44 -1.649 7.750 0.880 1.00 0.00 C ATOM 600 O THR A 44 -2.048 6.624 1.193 1.00 0.00 O ATOM 601 CB THR A 44 -1.370 8.249 -1.577 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.112 7.135 -2.048 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.432 8.675 -2.688 1.00 0.00 C ATOM 0 H THR A 44 -0.448 5.842 -0.395 1.00 0.00 H new ATOM 0 HA THR A 44 0.024 8.743 -0.038 1.00 0.00 H new ATOM 0 HB THR A 44 -2.026 9.085 -1.334 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.070 7.324 -1.970 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.009 8.896 -3.586 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.116 9.566 -2.380 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.273 7.870 -2.898 1.00 0.00 H new ATOM 611 N ALA A 45 -2.034 8.858 1.509 1.00 0.00 N ATOM 612 CA ALA A 45 -2.976 8.826 2.631 1.00 0.00 C ATOM 613 C ALA A 45 -4.294 8.169 2.231 1.00 0.00 C ATOM 614 O ALA A 45 -4.850 7.363 2.978 1.00 0.00 O ATOM 615 CB ALA A 45 -3.223 10.234 3.151 1.00 0.00 C ATOM 0 H ALA A 45 -1.709 9.793 1.262 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.532 8.227 3.426 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.925 10.196 3.984 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.282 10.668 3.489 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.640 10.849 2.353 1.00 0.00 H new ATOM 621 N ASN A 46 -4.777 8.495 1.043 1.00 0.00 N ATOM 622 CA ASN A 46 -6.007 7.909 0.539 1.00 0.00 C ATOM 623 C ASN A 46 -5.706 7.189 -0.766 1.00 0.00 C ATOM 624 O ASN A 46 -5.369 7.814 -1.772 1.00 0.00 O ATOM 625 CB ASN A 46 -7.096 8.969 0.335 1.00 0.00 C ATOM 626 CG ASN A 46 -8.445 8.353 0.029 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.649 7.774 -1.034 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.368 8.453 0.975 1.00 0.00 N ATOM 0 H ASN A 46 -4.336 9.162 0.410 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.389 7.200 1.274 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.174 9.584 1.232 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.807 9.631 -0.481 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.290 8.040 0.834 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.156 8.943 1.844 1.00 0.00 H new ATOM 635 N TYR A 47 -5.796 5.870 -0.729 1.00 0.00 N ATOM 636 CA TYR A 47 -5.504 5.051 -1.896 1.00 0.00 C ATOM 637 C TYR A 47 -6.647 5.069 -2.905 1.00 0.00 C ATOM 638 O TYR A 47 -6.409 4.963 -4.097 1.00 0.00 O ATOM 639 CB TYR A 47 -5.198 3.614 -1.469 1.00 0.00 C ATOM 640 CG TYR A 47 -4.710 2.727 -2.595 1.00 0.00 C ATOM 641 CD1 TYR A 47 -5.589 2.147 -3.501 1.00 0.00 C ATOM 642 CD2 TYR A 47 -3.363 2.467 -2.743 1.00 0.00 C ATOM 643 CE1 TYR A 47 -5.128 1.336 -4.519 1.00 0.00 C ATOM 644 CE2 TYR A 47 -2.901 1.660 -3.755 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.786 1.096 -4.638 1.00 0.00 C ATOM 646 OH TYR A 47 -3.328 0.290 -5.651 1.00 0.00 O ATOM 0 H TYR A 47 -6.070 5.341 0.099 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.628 5.477 -2.385 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.444 3.633 -0.682 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.098 3.175 -1.038 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.649 2.333 -3.408 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.659 2.906 -2.051 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.823 0.893 -5.218 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.842 1.470 -3.855 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.349 0.328 -5.682 1.00 0.00 H new ATOM 656 N ASP A 48 -7.880 5.197 -2.429 1.00 0.00 N ATOM 657 CA ASP A 48 -9.048 5.217 -3.314 1.00 0.00 C ATOM 658 C ASP A 48 -8.905 6.239 -4.438 1.00 0.00 C ATOM 659 O ASP A 48 -9.419 6.035 -5.541 1.00 0.00 O ATOM 660 CB ASP A 48 -10.316 5.507 -2.515 1.00 0.00 C ATOM 661 CG ASP A 48 -10.878 4.262 -1.873 1.00 0.00 C ATOM 662 OD1 ASP A 48 -11.247 3.335 -2.621 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.955 4.210 -0.631 1.00 0.00 O ATOM 0 H ASP A 48 -8.101 5.289 -1.437 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.118 4.229 -3.770 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.097 6.245 -1.744 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.066 5.946 -3.173 1.00 0.00 H new ATOM 668 N ASP A 49 -8.225 7.340 -4.147 1.00 0.00 N ATOM 669 CA ASP A 49 -8.025 8.402 -5.122 1.00 0.00 C ATOM 670 C ASP A 49 -6.752 8.213 -5.949 1.00 0.00 C ATOM 671 O ASP A 49 -6.816 7.938 -7.144 1.00 0.00 O ATOM 672 CB ASP A 49 -7.976 9.758 -4.407 1.00 0.00 C ATOM 673 CG ASP A 49 -9.326 10.187 -3.885 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.263 10.318 -4.696 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.451 10.404 -2.666 1.00 0.00 O ATOM 0 H ASP A 49 -7.800 7.521 -3.237 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.868 8.366 -5.812 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.271 9.702 -3.578 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.599 10.514 -5.096 1.00 0.00 H new ATOM 680 N ASP A 50 -5.600 8.415 -5.312 1.00 0.00 N ATOM 681 CA ASP A 50 -4.300 8.330 -5.990 1.00 0.00 C ATOM 682 C ASP A 50 -3.944 6.928 -6.482 1.00 0.00 C ATOM 683 O ASP A 50 -3.218 6.792 -7.470 1.00 0.00 O ATOM 684 CB ASP A 50 -3.191 8.838 -5.064 1.00 0.00 C ATOM 685 CG ASP A 50 -3.308 10.316 -4.772 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.313 10.730 -4.162 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.395 11.071 -5.164 1.00 0.00 O ATOM 0 H ASP A 50 -5.537 8.641 -4.319 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.386 8.959 -6.876 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.223 8.283 -4.127 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.222 8.637 -5.520 1.00 0.00 H new ATOM 692 N ARG A 51 -4.464 5.901 -5.815 1.00 0.00 N ATOM 693 CA ARG A 51 -4.220 4.513 -6.178 1.00 0.00 C ATOM 694 C ARG A 51 -2.760 4.201 -6.488 1.00 0.00 C ATOM 695 O ARG A 51 -2.442 3.580 -7.504 1.00 0.00 O ATOM 696 CB ARG A 51 -5.129 4.135 -7.318 1.00 0.00 C ATOM 697 CG ARG A 51 -6.568 4.391 -6.951 1.00 0.00 C ATOM 698 CD ARG A 51 -7.478 3.346 -7.521 1.00 0.00 C ATOM 699 NE ARG A 51 -7.758 3.572 -8.940 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.508 4.578 -9.397 1.00 0.00 C ATOM 701 NH1 ARG A 51 -9.122 5.391 -8.541 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.659 4.753 -10.705 1.00 0.00 N ATOM 0 H ARG A 51 -5.070 6.012 -5.002 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.449 3.901 -5.305 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.866 4.709 -8.206 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.992 3.083 -7.567 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.669 4.410 -5.866 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.868 5.373 -7.316 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.024 2.363 -7.394 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.415 3.339 -6.964 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.357 2.924 -9.618 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -9.020 5.246 -7.537 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.695 6.160 -8.889 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.202 4.119 -11.360 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -9.232 5.521 -11.054 1.00 0.00 H new ATOM 716 N LYS A 52 -1.887 4.591 -5.577 1.00 0.00 N ATOM 717 CA LYS A 52 -0.469 4.312 -5.711 1.00 0.00 C ATOM 718 C LYS A 52 -0.057 3.418 -4.558 1.00 0.00 C ATOM 719 O LYS A 52 -0.248 3.759 -3.389 1.00 0.00 O ATOM 720 CB LYS A 52 0.341 5.604 -5.763 1.00 0.00 C ATOM 721 CG LYS A 52 0.068 6.396 -7.033 1.00 0.00 C ATOM 722 CD LYS A 52 0.613 7.814 -6.962 1.00 0.00 C ATOM 723 CE LYS A 52 0.193 8.634 -8.174 1.00 0.00 C ATOM 724 NZ LYS A 52 0.441 7.913 -9.456 1.00 0.00 N ATOM 0 H LYS A 52 -2.137 5.105 -4.732 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.269 3.797 -6.650 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.101 6.217 -4.894 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.404 5.369 -5.704 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.515 5.880 -7.883 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.007 6.431 -7.212 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.256 8.297 -6.053 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.701 7.784 -6.901 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.866 8.878 -8.096 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.738 9.578 -8.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.637 8.602 -10.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.258 7.279 -9.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.399 7.354 -9.708 1.00 0.00 H new ATOM 738 N TRP A 53 0.421 2.235 -4.895 1.00 0.00 N ATOM 739 CA TRP A 53 0.756 1.244 -3.896 1.00 0.00 C ATOM 740 C TRP A 53 2.163 0.684 -4.021 1.00 0.00 C ATOM 741 O TRP A 53 2.882 0.927 -4.993 1.00 0.00 O ATOM 742 CB TRP A 53 -0.253 0.111 -4.008 1.00 0.00 C ATOM 743 CG TRP A 53 -0.174 -0.644 -5.289 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.456 -0.219 -6.556 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.235 -1.981 -5.394 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.237 -1.244 -7.445 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.188 -2.346 -6.746 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.638 -2.892 -4.445 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.540 -3.624 -7.174 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.988 -4.164 -4.855 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.939 -4.521 -6.213 1.00 0.00 C ATOM 0 H TRP A 53 0.586 1.938 -5.857 1.00 0.00 H new ATOM 0 HA TRP A 53 0.720 1.736 -2.924 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.101 -0.581 -3.180 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.257 0.520 -3.900 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.799 0.771 -6.819 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.368 -1.194 -8.455 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.680 -2.618 -3.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.501 -3.898 -8.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.303 -4.893 -4.123 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.221 -5.521 -6.507 1.00 0.00 H new ATOM 762 N GLY A 54 2.509 -0.093 -3.007 1.00 0.00 N ATOM 763 CA GLY A 54 3.794 -0.754 -2.915 1.00 0.00 C ATOM 764 C GLY A 54 3.707 -1.889 -1.918 1.00 0.00 C ATOM 765 O GLY A 54 2.962 -1.785 -0.954 1.00 0.00 O ATOM 0 H GLY A 54 1.894 -0.283 -2.216 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.089 -1.136 -3.892 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.560 -0.042 -2.606 1.00 0.00 H new ATOM 769 N PHE A 55 4.448 -2.970 -2.128 1.00 0.00 N ATOM 770 CA PHE A 55 4.416 -4.101 -1.217 1.00 0.00 C ATOM 771 C PHE A 55 4.911 -3.701 0.167 1.00 0.00 C ATOM 772 O PHE A 55 5.621 -2.707 0.325 1.00 0.00 O ATOM 773 CB PHE A 55 5.251 -5.260 -1.753 1.00 0.00 C ATOM 774 CG PHE A 55 4.576 -6.067 -2.825 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.197 -6.140 -2.889 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.322 -6.790 -3.740 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.568 -6.917 -3.842 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.701 -7.565 -4.704 1.00 0.00 C ATOM 779 CZ PHE A 55 3.320 -7.629 -4.753 1.00 0.00 C ATOM 0 H PHE A 55 5.078 -3.085 -2.922 1.00 0.00 H new ATOM 0 HA PHE A 55 3.379 -4.427 -1.136 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.187 -4.865 -2.148 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.507 -5.921 -0.925 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.602 -5.580 -2.182 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.401 -6.749 -3.701 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.490 -6.967 -3.874 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.294 -8.119 -5.417 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.832 -8.235 -5.502 1.00 0.00 H new ATOM 789 N CYS A 56 4.520 -4.484 1.160 1.00 0.00 N ATOM 790 CA CYS A 56 4.894 -4.233 2.542 1.00 0.00 C ATOM 791 C CYS A 56 6.400 -4.368 2.738 1.00 0.00 C ATOM 792 O CYS A 56 7.003 -5.354 2.317 1.00 0.00 O ATOM 793 CB CYS A 56 4.163 -5.221 3.456 1.00 0.00 C ATOM 794 SG CYS A 56 4.291 -4.845 5.235 1.00 0.00 S ATOM 0 H CYS A 56 3.936 -5.310 1.031 1.00 0.00 H new ATOM 0 HA CYS A 56 4.609 -3.212 2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.109 -5.242 3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.560 -6.221 3.280 1.00 0.00 H new