USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 439 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 90:sc= -4 USER MOD Single : A 18 ASN : amide:sc= -1.06 K(o=-1.1,f=-7.4!) USER MOD Single : A 19 CYS SG : rot -31:sc= -0.0311 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -43:sc= 0.0158 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -19.9! C(o=-20!,f=-21!) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.419 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HE2:sc= -3.47! C(o=-3.5!,f=-5.7!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.073 K(o=-0.073,f=-0.92) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -150:sc= -0.342 (180deg=-1.2) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -1.53 X(o=-1.5,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 89 N LEU A 7 4.060 7.674 -0.569 1.00 0.00 N ATOM 90 CA LEU A 7 3.533 6.431 -1.119 1.00 0.00 C ATOM 91 C LEU A 7 4.455 5.255 -0.811 1.00 0.00 C ATOM 92 O LEU A 7 4.077 4.333 -0.089 1.00 0.00 O ATOM 93 CB LEU A 7 3.336 6.561 -2.632 1.00 0.00 C ATOM 94 CG LEU A 7 2.994 5.257 -3.362 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.253 4.441 -3.615 1.00 0.00 C ATOM 96 CD2 LEU A 7 1.978 4.446 -2.572 1.00 0.00 C ATOM 0 HA LEU A 7 2.569 6.239 -0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.540 7.282 -2.818 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.247 6.973 -3.066 1.00 0.00 H new ATOM 0 HG LEU A 7 2.550 5.511 -4.324 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.991 3.519 -4.134 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.944 5.019 -4.229 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.727 4.200 -2.664 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.751 3.525 -3.109 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.389 4.202 -1.592 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.065 5.028 -2.448 1.00 0.00 H new ATOM 108 N VAL A 8 5.661 5.289 -1.367 1.00 0.00 N ATOM 109 CA VAL A 8 6.628 4.217 -1.159 1.00 0.00 C ATOM 110 C VAL A 8 6.844 3.943 0.327 1.00 0.00 C ATOM 111 O VAL A 8 7.066 2.800 0.731 1.00 0.00 O ATOM 112 CB VAL A 8 7.984 4.547 -1.811 1.00 0.00 C ATOM 113 CG1 VAL A 8 7.932 4.299 -3.311 1.00 0.00 C ATOM 114 CG2 VAL A 8 8.383 5.984 -1.515 1.00 0.00 C ATOM 0 H VAL A 8 5.992 6.046 -1.965 1.00 0.00 H new ATOM 0 HA VAL A 8 6.213 3.326 -1.631 1.00 0.00 H new ATOM 0 HB VAL A 8 8.740 3.888 -1.384 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.899 4.538 -3.753 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.696 3.252 -3.499 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.163 4.930 -3.758 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.343 6.199 -1.984 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.626 6.661 -1.912 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.466 6.124 -0.437 1.00 0.00 H new ATOM 124 N SER A 9 6.780 4.995 1.138 1.00 0.00 N ATOM 125 CA SER A 9 6.978 4.862 2.578 1.00 0.00 C ATOM 126 C SER A 9 5.893 3.994 3.208 1.00 0.00 C ATOM 127 O SER A 9 6.140 3.279 4.178 1.00 0.00 O ATOM 128 CB SER A 9 6.992 6.238 3.243 1.00 0.00 C ATOM 129 OG SER A 9 6.731 6.138 4.632 1.00 0.00 O ATOM 0 H SER A 9 6.593 5.947 0.824 1.00 0.00 H new ATOM 0 HA SER A 9 7.941 4.376 2.737 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.961 6.711 3.085 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.245 6.879 2.775 1.00 0.00 H new ATOM 0 HG SER A 9 6.747 7.032 5.033 1.00 0.00 H new ATOM 135 N PHE A 10 4.688 4.067 2.653 1.00 0.00 N ATOM 136 CA PHE A 10 3.563 3.293 3.166 1.00 0.00 C ATOM 137 C PHE A 10 3.487 1.927 2.495 1.00 0.00 C ATOM 138 O PHE A 10 3.354 0.902 3.164 1.00 0.00 O ATOM 139 CB PHE A 10 2.255 4.054 2.943 1.00 0.00 C ATOM 140 CG PHE A 10 1.463 4.274 4.200 1.00 0.00 C ATOM 141 CD1 PHE A 10 1.349 3.270 5.147 1.00 0.00 C ATOM 142 CD2 PHE A 10 0.832 5.486 4.432 1.00 0.00 C ATOM 143 CE1 PHE A 10 0.620 3.470 6.305 1.00 0.00 C ATOM 144 CE2 PHE A 10 0.102 5.693 5.587 1.00 0.00 C ATOM 145 CZ PHE A 10 -0.004 4.683 6.525 1.00 0.00 C ATOM 0 H PHE A 10 4.465 4.653 1.849 1.00 0.00 H new ATOM 0 HA PHE A 10 3.715 3.143 4.235 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.480 5.020 2.492 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.642 3.504 2.229 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.835 2.320 4.979 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.912 6.278 3.702 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.539 2.679 7.036 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.385 6.642 5.757 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.574 4.842 7.429 1.00 0.00 H new ATOM 155 N LEU A 11 3.571 1.920 1.168 1.00 0.00 N ATOM 156 CA LEU A 11 3.511 0.680 0.402 1.00 0.00 C ATOM 157 C LEU A 11 4.435 -0.376 0.993 1.00 0.00 C ATOM 158 O LEU A 11 4.015 -1.496 1.284 1.00 0.00 O ATOM 159 CB LEU A 11 3.895 0.946 -1.054 1.00 0.00 C ATOM 160 CG LEU A 11 3.176 0.070 -2.081 1.00 0.00 C ATOM 161 CD1 LEU A 11 2.883 0.864 -3.345 1.00 0.00 C ATOM 162 CD2 LEU A 11 4.007 -1.161 -2.403 1.00 0.00 C ATOM 0 H LEU A 11 3.681 2.760 0.600 1.00 0.00 H new ATOM 0 HA LEU A 11 2.489 0.304 0.446 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.690 1.992 -1.283 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.970 0.801 -1.163 1.00 0.00 H new ATOM 0 HG LEU A 11 2.228 -0.257 -1.654 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.371 0.226 -4.065 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.249 1.716 -3.101 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.819 1.220 -3.776 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.481 -1.774 -3.135 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.970 -0.853 -2.811 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.167 -1.740 -1.493 1.00 0.00 H new ATOM 174 N THR A 12 5.697 -0.007 1.171 1.00 0.00 N ATOM 175 CA THR A 12 6.687 -0.917 1.734 1.00 0.00 C ATOM 176 C THR A 12 6.478 -1.080 3.236 1.00 0.00 C ATOM 177 O THR A 12 6.459 -2.199 3.751 1.00 0.00 O ATOM 178 CB THR A 12 8.101 -0.402 1.458 1.00 0.00 C ATOM 179 OG1 THR A 12 8.294 -0.191 0.070 1.00 0.00 O ATOM 180 CG2 THR A 12 9.184 -1.342 1.937 1.00 0.00 C ATOM 0 H THR A 12 6.060 0.916 0.934 1.00 0.00 H new ATOM 0 HA THR A 12 6.564 -1.890 1.258 1.00 0.00 H new ATOM 0 HB THR A 12 8.184 0.532 2.014 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.203 0.140 -0.087 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.162 -0.917 1.710 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.091 -1.485 3.014 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.081 -2.303 1.433 1.00 0.00 H new ATOM 188 N GLY A 13 6.320 0.044 3.932 1.00 0.00 N ATOM 189 CA GLY A 13 6.108 0.003 5.368 1.00 0.00 C ATOM 190 C GLY A 13 4.974 -0.925 5.749 1.00 0.00 C ATOM 191 O GLY A 13 4.977 -1.517 6.829 1.00 0.00 O ATOM 0 H GLY A 13 6.335 0.980 3.527 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.024 -0.323 5.860 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.892 1.008 5.731 1.00 0.00 H new ATOM 195 N LEU A 14 4.006 -1.053 4.851 1.00 0.00 N ATOM 196 CA LEU A 14 2.860 -1.921 5.067 1.00 0.00 C ATOM 197 C LEU A 14 3.294 -3.369 5.278 1.00 0.00 C ATOM 198 O LEU A 14 2.525 -4.188 5.781 1.00 0.00 O ATOM 199 CB LEU A 14 1.931 -1.834 3.854 1.00 0.00 C ATOM 200 CG LEU A 14 0.436 -1.758 4.162 1.00 0.00 C ATOM 201 CD1 LEU A 14 0.169 -0.795 5.308 1.00 0.00 C ATOM 202 CD2 LEU A 14 -0.329 -1.335 2.919 1.00 0.00 C ATOM 0 H LEU A 14 3.994 -0.560 3.958 1.00 0.00 H new ATOM 0 HA LEU A 14 2.339 -1.591 5.966 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.207 -0.955 3.271 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.108 -2.704 3.222 1.00 0.00 H new ATOM 0 HG LEU A 14 0.093 -2.747 4.467 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.902 -0.757 5.510 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.694 -1.136 6.200 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.523 0.200 5.037 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.394 -1.283 3.147 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.020 -0.355 2.593 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.163 -2.063 2.124 1.00 0.00 H new ATOM 214 N GLY A 15 4.522 -3.681 4.879 1.00 0.00 N ATOM 215 CA GLY A 15 5.021 -5.034 5.009 1.00 0.00 C ATOM 216 C GLY A 15 5.294 -5.675 3.663 1.00 0.00 C ATOM 217 O GLY A 15 5.385 -6.898 3.558 1.00 0.00 O ATOM 0 H GLY A 15 5.180 -3.019 4.468 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.938 -5.026 5.599 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.295 -5.636 5.556 1.00 0.00 H new ATOM 221 N CYS A 16 5.435 -4.846 2.630 1.00 0.00 N ATOM 222 CA CYS A 16 5.700 -5.341 1.284 1.00 0.00 C ATOM 223 C CYS A 16 6.932 -4.665 0.685 1.00 0.00 C ATOM 224 O CYS A 16 6.816 -3.817 -0.200 1.00 0.00 O ATOM 225 CB CYS A 16 4.487 -5.101 0.385 1.00 0.00 C ATOM 226 SG CYS A 16 3.033 -6.081 0.829 1.00 0.00 S ATOM 0 H CYS A 16 5.370 -3.831 2.701 1.00 0.00 H new ATOM 0 HA CYS A 16 5.892 -6.412 1.349 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.224 -4.044 0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.762 -5.325 -0.646 1.00 0.00 H new ATOM 0 HG CYS A 16 2.309 -5.421 1.683 1.00 0.00 H new ATOM 232 N PRO A 17 8.134 -5.038 1.156 1.00 0.00 N ATOM 233 CA PRO A 17 9.388 -4.477 0.669 1.00 0.00 C ATOM 234 C PRO A 17 9.905 -5.177 -0.587 1.00 0.00 C ATOM 235 O PRO A 17 10.957 -4.817 -1.115 1.00 0.00 O ATOM 236 CB PRO A 17 10.363 -4.695 1.835 1.00 0.00 C ATOM 237 CG PRO A 17 9.667 -5.589 2.821 1.00 0.00 C ATOM 238 CD PRO A 17 8.370 -6.035 2.202 1.00 0.00 C ATOM 0 HA PRO A 17 9.268 -3.433 0.381 1.00 0.00 H new ATOM 0 HB2 PRO A 17 11.288 -5.152 1.485 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.632 -3.745 2.297 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.291 -6.450 3.063 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.482 -5.057 3.754 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.447 -7.041 1.789 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.561 -6.051 2.932 1.00 0.00 H new ATOM 246 N ASN A 18 9.172 -6.183 -1.061 1.00 0.00 N ATOM 247 CA ASN A 18 9.578 -6.922 -2.253 1.00 0.00 C ATOM 248 C ASN A 18 8.400 -7.158 -3.197 1.00 0.00 C ATOM 249 O ASN A 18 8.494 -7.962 -4.125 1.00 0.00 O ATOM 250 CB ASN A 18 10.198 -8.264 -1.854 1.00 0.00 C ATOM 251 CG ASN A 18 9.302 -9.062 -0.927 1.00 0.00 C ATOM 252 OD1 ASN A 18 8.637 -8.504 -0.054 1.00 0.00 O ATOM 253 ND2 ASN A 18 9.281 -10.377 -1.111 1.00 0.00 N ATOM 0 H ASN A 18 8.300 -6.503 -0.640 1.00 0.00 H new ATOM 0 HA ASN A 18 10.318 -6.319 -2.780 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.400 -8.849 -2.751 1.00 0.00 H new ATOM 0 HB3 ASN A 18 11.156 -8.087 -1.366 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.698 -10.966 -0.517 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.848 -10.798 -1.847 1.00 0.00 H new ATOM 260 N CYS A 19 7.295 -6.452 -2.966 1.00 0.00 N ATOM 261 CA CYS A 19 6.112 -6.602 -3.804 1.00 0.00 C ATOM 262 C CYS A 19 5.769 -5.300 -4.522 1.00 0.00 C ATOM 263 O CYS A 19 5.066 -5.308 -5.532 1.00 0.00 O ATOM 264 CB CYS A 19 4.923 -7.066 -2.962 1.00 0.00 C ATOM 265 SG CYS A 19 4.680 -8.859 -2.955 1.00 0.00 S ATOM 0 H CYS A 19 7.196 -5.775 -2.210 1.00 0.00 H new ATOM 0 HA CYS A 19 6.332 -7.355 -4.560 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.062 -6.725 -1.936 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.018 -6.589 -3.337 1.00 0.00 H new ATOM 0 HG CYS A 19 5.082 -9.356 -4.087 1.00 0.00 H new ATOM 271 N ILE A 20 6.271 -4.183 -4.005 1.00 0.00 N ATOM 272 CA ILE A 20 6.014 -2.885 -4.611 1.00 0.00 C ATOM 273 C ILE A 20 6.343 -2.904 -6.096 1.00 0.00 C ATOM 274 O ILE A 20 5.758 -2.160 -6.879 1.00 0.00 O ATOM 275 CB ILE A 20 6.835 -1.773 -3.937 1.00 0.00 C ATOM 276 CG1 ILE A 20 6.483 -0.413 -4.545 1.00 0.00 C ATOM 277 CG2 ILE A 20 8.319 -2.060 -4.091 1.00 0.00 C ATOM 278 CD1 ILE A 20 7.200 0.749 -3.892 1.00 0.00 C ATOM 0 H ILE A 20 6.856 -4.152 -3.170 1.00 0.00 H new ATOM 0 HA ILE A 20 4.953 -2.677 -4.472 1.00 0.00 H new ATOM 0 HB ILE A 20 6.594 -1.746 -2.874 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.725 -0.427 -5.608 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.407 -0.256 -4.465 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.894 -1.268 -3.611 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.555 -3.015 -3.622 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.573 -2.103 -5.150 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.901 1.679 -4.375 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.939 0.789 -2.834 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.277 0.617 -3.995 1.00 0.00 H new ATOM 290 N GLU A 21 7.292 -3.748 -6.473 1.00 0.00 N ATOM 291 CA GLU A 21 7.685 -3.880 -7.868 1.00 0.00 C ATOM 292 C GLU A 21 6.568 -4.518 -8.674 1.00 0.00 C ATOM 293 O GLU A 21 6.267 -4.099 -9.790 1.00 0.00 O ATOM 294 CB GLU A 21 8.938 -4.738 -7.975 1.00 0.00 C ATOM 295 CG GLU A 21 10.104 -4.224 -7.146 1.00 0.00 C ATOM 296 CD GLU A 21 11.185 -3.580 -7.992 1.00 0.00 C ATOM 297 OE1 GLU A 21 10.848 -3.009 -9.051 1.00 0.00 O ATOM 298 OE2 GLU A 21 12.366 -3.647 -7.595 1.00 0.00 O ATOM 0 H GLU A 21 7.805 -4.353 -5.831 1.00 0.00 H new ATOM 0 HA GLU A 21 7.889 -2.886 -8.266 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.700 -5.754 -7.660 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.243 -4.792 -9.020 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.736 -3.499 -6.420 1.00 0.00 H new ATOM 0 HG3 GLU A 21 10.535 -5.051 -6.581 1.00 0.00 H new ATOM 305 N TYR A 22 5.971 -5.552 -8.103 1.00 0.00 N ATOM 306 CA TYR A 22 4.868 -6.243 -8.750 1.00 0.00 C ATOM 307 C TYR A 22 3.642 -5.342 -8.806 1.00 0.00 C ATOM 308 O TYR A 22 2.790 -5.490 -9.679 1.00 0.00 O ATOM 309 CB TYR A 22 4.541 -7.540 -8.005 1.00 0.00 C ATOM 310 CG TYR A 22 5.763 -8.319 -7.567 1.00 0.00 C ATOM 311 CD1 TYR A 22 6.988 -8.153 -8.204 1.00 0.00 C ATOM 312 CD2 TYR A 22 5.689 -9.229 -6.519 1.00 0.00 C ATOM 313 CE1 TYR A 22 8.102 -8.865 -7.806 1.00 0.00 C ATOM 314 CE2 TYR A 22 6.800 -9.946 -6.116 1.00 0.00 C ATOM 315 CZ TYR A 22 8.004 -9.760 -6.763 1.00 0.00 C ATOM 316 OH TYR A 22 9.112 -10.471 -6.365 1.00 0.00 O ATOM 0 H TYR A 22 6.232 -5.931 -7.193 1.00 0.00 H new ATOM 0 HA TYR A 22 5.164 -6.494 -9.769 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.940 -7.302 -7.127 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.930 -8.173 -8.648 1.00 0.00 H new ATOM 0 HD1 TYR A 22 7.069 -7.455 -9.024 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.748 -9.378 -6.011 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.046 -8.721 -8.310 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.726 -10.648 -5.299 1.00 0.00 H new ATOM 0 HH TYR A 22 8.873 -11.057 -5.617 1.00 0.00 H new ATOM 326 N PHE A 23 3.578 -4.385 -7.882 1.00 0.00 N ATOM 327 CA PHE A 23 2.470 -3.445 -7.833 1.00 0.00 C ATOM 328 C PHE A 23 2.782 -2.192 -8.642 1.00 0.00 C ATOM 329 O PHE A 23 1.885 -1.585 -9.227 1.00 0.00 O ATOM 330 CB PHE A 23 2.152 -3.070 -6.385 1.00 0.00 C ATOM 331 CG PHE A 23 0.885 -3.693 -5.872 1.00 0.00 C ATOM 332 CD1 PHE A 23 -0.335 -3.395 -6.458 1.00 0.00 C ATOM 333 CD2 PHE A 23 0.914 -4.580 -4.808 1.00 0.00 C ATOM 334 CE1 PHE A 23 -1.502 -3.968 -5.992 1.00 0.00 C ATOM 335 CE2 PHE A 23 -0.251 -5.157 -4.338 1.00 0.00 C ATOM 336 CZ PHE A 23 -1.460 -4.850 -4.930 1.00 0.00 C ATOM 0 H PHE A 23 4.283 -4.244 -7.159 1.00 0.00 H new ATOM 0 HA PHE A 23 1.598 -3.929 -8.272 1.00 0.00 H new ATOM 0 HB2 PHE A 23 2.982 -3.375 -5.748 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.072 -1.986 -6.307 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.374 -2.706 -7.289 1.00 0.00 H new ATOM 0 HD2 PHE A 23 1.857 -4.823 -4.341 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.446 -3.727 -6.457 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.215 -5.847 -3.508 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.371 -5.299 -4.563 1.00 0.00 H new ATOM 346 N THR A 24 4.056 -1.807 -8.683 1.00 0.00 N ATOM 347 CA THR A 24 4.456 -0.627 -9.443 1.00 0.00 C ATOM 348 C THR A 24 4.322 -0.873 -10.950 1.00 0.00 C ATOM 349 O THR A 24 4.410 0.061 -11.747 1.00 0.00 O ATOM 350 CB THR A 24 5.890 -0.206 -9.087 1.00 0.00 C ATOM 351 OG1 THR A 24 6.100 1.156 -9.415 1.00 0.00 O ATOM 352 CG2 THR A 24 6.965 -1.012 -9.783 1.00 0.00 C ATOM 0 H THR A 24 4.819 -2.288 -8.206 1.00 0.00 H new ATOM 0 HA THR A 24 3.785 0.188 -9.172 1.00 0.00 H new ATOM 0 HB THR A 24 5.977 -0.386 -8.015 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.703 1.347 -10.290 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.947 -0.651 -9.476 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.864 -2.063 -9.512 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.859 -0.904 -10.862 1.00 0.00 H new ATOM 360 N SER A 25 4.088 -2.129 -11.332 1.00 0.00 N ATOM 361 CA SER A 25 3.959 -2.489 -12.737 1.00 0.00 C ATOM 362 C SER A 25 2.662 -1.956 -13.344 1.00 0.00 C ATOM 363 O SER A 25 2.541 -1.863 -14.566 1.00 0.00 O ATOM 364 CB SER A 25 4.017 -4.009 -12.898 1.00 0.00 C ATOM 365 OG SER A 25 4.603 -4.369 -14.137 1.00 0.00 O ATOM 0 H SER A 25 3.985 -2.911 -10.685 1.00 0.00 H new ATOM 0 HA SER A 25 4.792 -2.030 -13.270 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.593 -4.443 -12.080 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.011 -4.423 -12.834 1.00 0.00 H new ATOM 0 HG SER A 25 4.630 -5.346 -14.215 1.00 0.00 H new ATOM 371 N GLN A 26 1.685 -1.620 -12.502 1.00 0.00 N ATOM 372 CA GLN A 26 0.414 -1.102 -13.002 1.00 0.00 C ATOM 373 C GLN A 26 0.224 0.365 -12.624 1.00 0.00 C ATOM 374 O GLN A 26 -0.541 1.081 -13.269 1.00 0.00 O ATOM 375 CB GLN A 26 -0.797 -1.937 -12.538 1.00 0.00 C ATOM 376 CG GLN A 26 -0.637 -2.705 -11.227 1.00 0.00 C ATOM 377 CD GLN A 26 0.482 -3.707 -11.236 1.00 0.00 C ATOM 378 OE1 GLN A 26 1.400 -3.640 -10.419 1.00 0.00 O ATOM 379 NE2 GLN A 26 0.399 -4.665 -12.127 1.00 0.00 N ATOM 0 H GLN A 26 1.747 -1.696 -11.487 1.00 0.00 H new ATOM 0 HA GLN A 26 0.462 -1.181 -14.088 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.653 -1.270 -12.439 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.039 -2.652 -13.324 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.466 -1.993 -10.420 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.571 -3.221 -11.004 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.379 -4.683 -12.786 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.113 -5.393 -12.161 1.00 0.00 H new ATOM 388 N GLY A 27 0.943 0.820 -11.604 1.00 0.00 N ATOM 389 CA GLY A 27 0.851 2.216 -11.214 1.00 0.00 C ATOM 390 C GLY A 27 0.653 2.414 -9.724 1.00 0.00 C ATOM 391 O GLY A 27 -0.236 3.156 -9.305 1.00 0.00 O ATOM 0 H GLY A 27 1.582 0.255 -11.045 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.759 2.733 -11.524 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.022 2.681 -11.748 1.00 0.00 H new ATOM 395 N LEU A 28 1.503 1.786 -8.924 1.00 0.00 N ATOM 396 CA LEU A 28 1.422 1.920 -7.478 1.00 0.00 C ATOM 397 C LEU A 28 2.591 2.736 -6.935 1.00 0.00 C ATOM 398 O LEU A 28 3.108 2.457 -5.853 1.00 0.00 O ATOM 399 CB LEU A 28 1.387 0.545 -6.816 1.00 0.00 C ATOM 400 CG LEU A 28 0.081 0.225 -6.094 1.00 0.00 C ATOM 401 CD1 LEU A 28 -0.036 1.051 -4.822 1.00 0.00 C ATOM 402 CD2 LEU A 28 -1.108 0.478 -7.008 1.00 0.00 C ATOM 0 H LEU A 28 2.255 1.180 -9.252 1.00 0.00 H new ATOM 0 HA LEU A 28 0.499 2.449 -7.242 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.563 -0.215 -7.577 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.208 0.478 -6.102 1.00 0.00 H new ATOM 0 HG LEU A 28 0.084 -0.830 -5.821 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.972 0.812 -4.318 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.800 0.822 -4.161 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.020 2.111 -5.074 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.031 0.245 -6.477 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.118 1.525 -7.310 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.028 -0.154 -7.892 1.00 0.00 H new ATOM 414 N GLN A 29 2.985 3.762 -7.682 1.00 0.00 N ATOM 415 CA GLN A 29 4.066 4.644 -7.260 1.00 0.00 C ATOM 416 C GLN A 29 3.489 5.916 -6.653 1.00 0.00 C ATOM 417 O GLN A 29 4.079 6.516 -5.755 1.00 0.00 O ATOM 418 CB GLN A 29 4.967 4.988 -8.447 1.00 0.00 C ATOM 419 CG GLN A 29 4.262 5.777 -9.538 1.00 0.00 C ATOM 420 CD GLN A 29 5.185 6.146 -10.682 1.00 0.00 C ATOM 421 OE1 GLN A 29 5.500 5.314 -11.534 1.00 0.00 O ATOM 422 NE2 GLN A 29 5.626 7.398 -10.708 1.00 0.00 N ATOM 0 H GLN A 29 2.572 4.003 -8.583 1.00 0.00 H new ATOM 0 HA GLN A 29 4.665 4.131 -6.508 1.00 0.00 H new ATOM 0 HB2 GLN A 29 5.821 5.563 -8.089 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.360 4.065 -8.874 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.428 5.190 -9.924 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.841 6.686 -9.109 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.340 8.055 -9.982 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.251 7.703 -11.454 1.00 0.00 H new ATOM 431 N SER A 30 2.316 6.304 -7.141 1.00 0.00 N ATOM 432 CA SER A 30 1.613 7.468 -6.624 1.00 0.00 C ATOM 433 C SER A 30 0.348 7.026 -5.907 1.00 0.00 C ATOM 434 O SER A 30 -0.595 6.554 -6.538 1.00 0.00 O ATOM 435 CB SER A 30 1.265 8.435 -7.759 1.00 0.00 C ATOM 436 OG SER A 30 2.226 8.370 -8.798 1.00 0.00 O ATOM 0 H SER A 30 1.831 5.824 -7.899 1.00 0.00 H new ATOM 0 HA SER A 30 2.263 7.986 -5.919 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.279 8.194 -8.156 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.213 9.452 -7.371 1.00 0.00 H new ATOM 0 HG SER A 30 1.980 8.996 -9.511 1.00 0.00 H new ATOM 442 N ILE A 31 0.341 7.151 -4.582 1.00 0.00 N ATOM 443 CA ILE A 31 -0.799 6.720 -3.778 1.00 0.00 C ATOM 444 C ILE A 31 -2.126 7.161 -4.398 1.00 0.00 C ATOM 445 O ILE A 31 -3.157 6.518 -4.208 1.00 0.00 O ATOM 446 CB ILE A 31 -0.703 7.233 -2.326 1.00 0.00 C ATOM 447 CG1 ILE A 31 -1.669 6.458 -1.431 1.00 0.00 C ATOM 448 CG2 ILE A 31 -0.990 8.725 -2.258 1.00 0.00 C ATOM 449 CD1 ILE A 31 -0.980 5.662 -0.344 1.00 0.00 C ATOM 0 H ILE A 31 1.111 7.547 -4.043 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.770 5.631 -3.760 1.00 0.00 H new ATOM 0 HB ILE A 31 0.314 7.070 -1.968 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.366 7.158 -0.971 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.259 5.780 -2.048 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.916 9.063 -1.224 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.265 9.263 -2.868 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.995 8.920 -2.633 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.727 5.138 0.252 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.303 4.937 -0.797 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.413 6.337 0.297 1.00 0.00 H new ATOM 461 N TYR A 32 -2.093 8.261 -5.141 1.00 0.00 N ATOM 462 CA TYR A 32 -3.293 8.762 -5.796 1.00 0.00 C ATOM 463 C TYR A 32 -3.851 7.727 -6.767 1.00 0.00 C ATOM 464 O TYR A 32 -5.029 7.771 -7.123 1.00 0.00 O ATOM 465 CB TYR A 32 -2.997 10.068 -6.533 1.00 0.00 C ATOM 466 CG TYR A 32 -4.001 11.157 -6.238 1.00 0.00 C ATOM 467 CD1 TYR A 32 -4.229 11.580 -4.936 1.00 0.00 C ATOM 468 CD2 TYR A 32 -4.736 11.746 -7.259 1.00 0.00 C ATOM 469 CE1 TYR A 32 -5.151 12.571 -4.660 1.00 0.00 C ATOM 470 CE2 TYR A 32 -5.661 12.738 -6.991 1.00 0.00 C ATOM 471 CZ TYR A 32 -5.864 13.146 -5.690 1.00 0.00 C ATOM 472 OH TYR A 32 -6.785 14.132 -5.418 1.00 0.00 O ATOM 0 H TYR A 32 -1.255 8.819 -5.304 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.042 8.955 -5.028 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.001 10.416 -6.257 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.982 9.877 -7.606 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.677 11.127 -4.126 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.582 11.424 -8.278 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -5.312 12.894 -3.642 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.221 13.190 -7.796 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.200 14.432 -6.254 1.00 0.00 H new ATOM 482 N HIS A 33 -3.005 6.788 -7.186 1.00 0.00 N ATOM 483 CA HIS A 33 -3.430 5.737 -8.100 1.00 0.00 C ATOM 484 C HIS A 33 -4.062 4.572 -7.339 1.00 0.00 C ATOM 485 O HIS A 33 -4.784 3.762 -7.921 1.00 0.00 O ATOM 486 CB HIS A 33 -2.244 5.235 -8.926 1.00 0.00 C ATOM 487 CG HIS A 33 -2.618 4.195 -9.937 1.00 0.00 C ATOM 488 ND1 HIS A 33 -2.990 2.912 -9.596 1.00 0.00 N ATOM 489 CD2 HIS A 33 -2.678 4.254 -11.290 1.00 0.00 C ATOM 490 CE1 HIS A 33 -3.262 2.226 -10.692 1.00 0.00 C ATOM 491 NE2 HIS A 33 -3.079 3.018 -11.732 1.00 0.00 N ATOM 0 H HIS A 33 -2.025 6.736 -6.907 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.178 6.159 -8.771 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.785 6.080 -9.439 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.492 4.823 -8.254 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -3.047 2.549 -8.645 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.453 5.113 -11.905 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -3.580 1.194 -10.730 1.00 0.00 H new ATOM 500 N LEU A 34 -3.785 4.490 -6.039 1.00 0.00 N ATOM 501 CA LEU A 34 -4.336 3.425 -5.210 1.00 0.00 C ATOM 502 C LEU A 34 -5.357 3.964 -4.211 1.00 0.00 C ATOM 503 O LEU A 34 -5.736 3.271 -3.266 1.00 0.00 O ATOM 504 CB LEU A 34 -3.218 2.703 -4.465 1.00 0.00 C ATOM 505 CG LEU A 34 -2.027 3.577 -4.061 1.00 0.00 C ATOM 506 CD1 LEU A 34 -1.292 2.961 -2.880 1.00 0.00 C ATOM 507 CD2 LEU A 34 -1.084 3.766 -5.240 1.00 0.00 C ATOM 0 H LEU A 34 -3.184 5.147 -5.540 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.845 2.723 -5.871 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.637 2.251 -3.566 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.854 1.889 -5.091 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.401 4.555 -3.759 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.449 3.595 -2.606 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.972 2.875 -2.033 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.928 1.971 -3.154 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.243 4.389 -4.937 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.715 2.795 -5.570 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.617 4.249 -6.059 1.00 0.00 H new ATOM 519 N GLN A 35 -5.798 5.197 -4.423 1.00 0.00 N ATOM 520 CA GLN A 35 -6.776 5.820 -3.540 1.00 0.00 C ATOM 521 C GLN A 35 -8.090 5.048 -3.547 1.00 0.00 C ATOM 522 O GLN A 35 -8.877 5.136 -2.604 1.00 0.00 O ATOM 523 CB GLN A 35 -7.024 7.268 -3.966 1.00 0.00 C ATOM 524 CG GLN A 35 -7.786 8.080 -2.932 1.00 0.00 C ATOM 525 CD GLN A 35 -6.914 9.110 -2.242 1.00 0.00 C ATOM 526 OE1 GLN A 35 -7.167 10.312 -2.329 1.00 0.00 O ATOM 527 NE2 GLN A 35 -5.880 8.644 -1.552 1.00 0.00 N ATOM 0 H GLN A 35 -5.494 5.786 -5.199 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.373 5.806 -2.527 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.066 7.750 -4.162 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.581 7.273 -4.903 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.623 8.583 -3.416 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.207 7.407 -2.185 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -5.708 7.640 -1.507 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -5.258 9.290 -1.067 1.00 0.00 H new ATOM 536 N ASN A 36 -8.328 4.299 -4.618 1.00 0.00 N ATOM 537 CA ASN A 36 -9.552 3.518 -4.747 1.00 0.00 C ATOM 538 C ASN A 36 -9.246 2.045 -5.009 1.00 0.00 C ATOM 539 O ASN A 36 -10.113 1.295 -5.456 1.00 0.00 O ATOM 540 CB ASN A 36 -10.415 4.076 -5.878 1.00 0.00 C ATOM 541 CG ASN A 36 -11.286 5.229 -5.426 1.00 0.00 C ATOM 542 OD1 ASN A 36 -12.269 5.037 -4.711 1.00 0.00 O ATOM 543 ND2 ASN A 36 -10.926 6.437 -5.843 1.00 0.00 N ATOM 0 H ASN A 36 -7.689 4.216 -5.409 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.096 3.591 -3.805 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.771 4.408 -6.692 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -11.047 3.281 -6.275 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -11.473 7.254 -5.571 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -10.103 6.548 -6.435 1.00 0.00 H new ATOM 550 N LEU A 37 -8.009 1.635 -4.738 1.00 0.00 N ATOM 551 CA LEU A 37 -7.607 0.251 -4.941 1.00 0.00 C ATOM 552 C LEU A 37 -7.964 -0.597 -3.726 1.00 0.00 C ATOM 553 O LEU A 37 -7.824 -0.157 -2.584 1.00 0.00 O ATOM 554 CB LEU A 37 -6.103 0.168 -5.214 1.00 0.00 C ATOM 555 CG LEU A 37 -5.722 -0.366 -6.596 1.00 0.00 C ATOM 556 CD1 LEU A 37 -4.655 0.514 -7.230 1.00 0.00 C ATOM 557 CD2 LEU A 37 -5.241 -1.807 -6.496 1.00 0.00 C ATOM 0 H LEU A 37 -7.272 2.242 -4.379 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.145 -0.137 -5.806 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.673 1.162 -5.095 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.647 -0.470 -4.457 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.607 -0.344 -7.232 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.395 0.120 -8.213 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.036 1.530 -7.335 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.768 0.523 -6.597 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.974 -2.171 -7.488 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.368 -1.855 -5.845 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -6.036 -2.428 -6.083 1.00 0.00 H new ATOM 569 N THR A 38 -8.426 -1.814 -3.979 1.00 0.00 N ATOM 570 CA THR A 38 -8.808 -2.725 -2.910 1.00 0.00 C ATOM 571 C THR A 38 -8.142 -4.076 -3.082 1.00 0.00 C ATOM 572 O THR A 38 -7.421 -4.304 -4.053 1.00 0.00 O ATOM 573 CB THR A 38 -10.322 -2.922 -2.899 1.00 0.00 C ATOM 574 OG1 THR A 38 -10.968 -1.911 -3.651 1.00 0.00 O ATOM 575 CG2 THR A 38 -10.911 -2.914 -1.509 1.00 0.00 C ATOM 0 H THR A 38 -8.545 -2.193 -4.918 1.00 0.00 H new ATOM 0 HA THR A 38 -8.483 -2.283 -1.968 1.00 0.00 H new ATOM 0 HB THR A 38 -10.490 -3.904 -3.342 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.937 -2.058 -3.632 1.00 0.00 H new ATOM 0 HG21 THR A 38 -11.990 -3.059 -1.570 1.00 0.00 H new ATOM 0 HG22 THR A 38 -10.470 -3.720 -0.922 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.700 -1.958 -1.030 1.00 0.00 H new ATOM 583 N ILE A 39 -8.425 -4.986 -2.161 1.00 0.00 N ATOM 584 CA ILE A 39 -7.912 -6.337 -2.266 1.00 0.00 C ATOM 585 C ILE A 39 -8.379 -6.947 -3.574 1.00 0.00 C ATOM 586 O ILE A 39 -7.658 -7.703 -4.223 1.00 0.00 O ATOM 587 CB ILE A 39 -8.378 -7.220 -1.098 1.00 0.00 C ATOM 588 CG1 ILE A 39 -7.692 -8.586 -1.166 1.00 0.00 C ATOM 589 CG2 ILE A 39 -9.891 -7.373 -1.113 1.00 0.00 C ATOM 590 CD1 ILE A 39 -6.310 -8.598 -0.552 1.00 0.00 C ATOM 0 H ILE A 39 -9.003 -4.812 -1.339 1.00 0.00 H new ATOM 0 HA ILE A 39 -6.824 -6.287 -2.233 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.098 -6.738 -0.161 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -8.314 -9.322 -0.656 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -7.621 -8.896 -2.208 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -10.201 -8.002 -0.278 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -10.357 -6.392 -1.021 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.201 -7.835 -2.050 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.883 -9.598 -0.635 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.673 -7.886 -1.077 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.377 -8.319 0.499 1.00 0.00 H new ATOM 602 N GLU A 40 -9.586 -6.564 -3.970 1.00 0.00 N ATOM 603 CA GLU A 40 -10.162 -7.019 -5.225 1.00 0.00 C ATOM 604 C GLU A 40 -9.194 -6.766 -6.372 1.00 0.00 C ATOM 605 O GLU A 40 -8.990 -7.622 -7.234 1.00 0.00 O ATOM 606 CB GLU A 40 -11.485 -6.298 -5.494 1.00 0.00 C ATOM 607 CG GLU A 40 -12.529 -6.520 -4.412 1.00 0.00 C ATOM 608 CD GLU A 40 -13.391 -7.739 -4.674 1.00 0.00 C ATOM 609 OE1 GLU A 40 -12.898 -8.686 -5.322 1.00 0.00 O ATOM 610 OE2 GLU A 40 -14.558 -7.747 -4.230 1.00 0.00 O ATOM 0 H GLU A 40 -10.186 -5.936 -3.436 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.351 -8.090 -5.150 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -11.294 -5.229 -5.589 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -11.886 -6.636 -6.449 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -12.031 -6.632 -3.449 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -13.166 -5.638 -4.340 1.00 0.00 H new ATOM 617 N ASP A 41 -8.586 -5.584 -6.363 1.00 0.00 N ATOM 618 CA ASP A 41 -7.622 -5.208 -7.390 1.00 0.00 C ATOM 619 C ASP A 41 -6.237 -5.748 -7.049 1.00 0.00 C ATOM 620 O ASP A 41 -5.439 -6.045 -7.939 1.00 0.00 O ATOM 621 CB ASP A 41 -7.572 -3.687 -7.542 1.00 0.00 C ATOM 622 CG ASP A 41 -8.521 -3.183 -8.610 1.00 0.00 C ATOM 623 OD1 ASP A 41 -9.529 -3.869 -8.879 1.00 0.00 O ATOM 624 OD2 ASP A 41 -8.256 -2.102 -9.177 1.00 0.00 O ATOM 0 H ASP A 41 -8.745 -4.869 -5.654 1.00 0.00 H new ATOM 0 HA ASP A 41 -7.941 -5.645 -8.336 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.821 -3.221 -6.589 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.555 -3.382 -7.790 1.00 0.00 H new ATOM 629 N LEU A 42 -5.958 -5.875 -5.755 1.00 0.00 N ATOM 630 CA LEU A 42 -4.684 -6.413 -5.297 1.00 0.00 C ATOM 631 C LEU A 42 -4.584 -7.884 -5.666 1.00 0.00 C ATOM 632 O LEU A 42 -3.520 -8.376 -6.040 1.00 0.00 O ATOM 633 CB LEU A 42 -4.533 -6.244 -3.779 1.00 0.00 C ATOM 634 CG LEU A 42 -4.656 -4.815 -3.213 1.00 0.00 C ATOM 635 CD1 LEU A 42 -3.573 -4.571 -2.177 1.00 0.00 C ATOM 636 CD2 LEU A 42 -4.583 -3.755 -4.308 1.00 0.00 C ATOM 0 H LEU A 42 -6.598 -5.612 -5.006 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.881 -5.861 -5.785 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.285 -6.865 -3.293 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.559 -6.639 -3.490 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.636 -4.732 -2.744 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.668 -3.559 -1.783 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.679 -5.289 -1.364 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.593 -4.690 -2.640 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.674 -2.765 -3.862 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.628 -3.833 -4.827 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.395 -3.909 -5.018 1.00 0.00 H new ATOM 648 N GLY A 43 -5.716 -8.576 -5.579 1.00 0.00 N ATOM 649 CA GLY A 43 -5.761 -9.974 -5.949 1.00 0.00 C ATOM 650 C GLY A 43 -5.855 -10.169 -7.453 1.00 0.00 C ATOM 651 O GLY A 43 -5.954 -11.299 -7.931 1.00 0.00 O ATOM 0 H GLY A 43 -6.604 -8.190 -5.258 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.869 -10.476 -5.575 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.618 -10.447 -5.469 1.00 0.00 H new ATOM 655 N ALA A 44 -5.836 -9.066 -8.203 1.00 0.00 N ATOM 656 CA ALA A 44 -5.873 -9.134 -9.654 1.00 0.00 C ATOM 657 C ALA A 44 -4.467 -9.336 -10.187 1.00 0.00 C ATOM 658 O ALA A 44 -4.235 -10.151 -11.080 1.00 0.00 O ATOM 659 CB ALA A 44 -6.489 -7.869 -10.234 1.00 0.00 C ATOM 0 H ALA A 44 -5.795 -8.119 -7.825 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.493 -9.978 -9.956 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.508 -7.939 -11.322 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -7.507 -7.755 -9.860 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -5.894 -7.005 -9.936 1.00 0.00 H new ATOM 665 N LEU A 45 -3.520 -8.627 -9.581 1.00 0.00 N ATOM 666 CA LEU A 45 -2.128 -8.733 -9.946 1.00 0.00 C ATOM 667 C LEU A 45 -1.576 -10.136 -9.702 1.00 0.00 C ATOM 668 O LEU A 45 -0.506 -10.483 -10.201 1.00 0.00 O ATOM 669 CB LEU A 45 -1.348 -7.715 -9.123 1.00 0.00 C ATOM 670 CG LEU A 45 -1.395 -6.260 -9.611 1.00 0.00 C ATOM 671 CD1 LEU A 45 -0.147 -5.574 -9.146 1.00 0.00 C ATOM 672 CD2 LEU A 45 -1.587 -6.164 -11.116 1.00 0.00 C ATOM 0 H LEU A 45 -3.704 -7.967 -8.826 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.026 -8.535 -11.013 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.723 -7.744 -8.100 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.305 -8.030 -9.090 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.263 -5.758 -9.185 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.156 -4.537 -9.480 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.099 -5.604 -8.057 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.724 -6.082 -9.561 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.614 -5.116 -11.413 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.760 -6.663 -11.621 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.525 -6.644 -11.394 1.00 0.00 H new ATOM 684 N LYS A 46 -2.332 -10.956 -8.980 1.00 0.00 N ATOM 685 CA LYS A 46 -1.909 -12.322 -8.679 1.00 0.00 C ATOM 686 C LYS A 46 -0.763 -12.337 -7.676 1.00 0.00 C ATOM 687 O LYS A 46 -0.093 -13.353 -7.496 1.00 0.00 O ATOM 688 CB LYS A 46 -1.490 -13.046 -9.959 1.00 0.00 C ATOM 689 CG LYS A 46 -2.340 -12.682 -11.162 1.00 0.00 C ATOM 690 CD LYS A 46 -2.068 -13.605 -12.339 1.00 0.00 C ATOM 691 CE LYS A 46 -2.775 -14.941 -12.178 1.00 0.00 C ATOM 692 NZ LYS A 46 -2.830 -15.698 -13.459 1.00 0.00 N ATOM 0 H LYS A 46 -3.240 -10.700 -8.592 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.758 -12.842 -8.236 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.448 -12.812 -10.176 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -1.548 -14.122 -9.795 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -3.395 -12.736 -10.893 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.138 -11.651 -11.453 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.398 -13.127 -13.261 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.995 -13.770 -12.432 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.258 -15.537 -11.426 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.788 -14.774 -11.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.320 -16.603 -13.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.345 -15.141 -14.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.863 -15.880 -13.796 1.00 0.00 H new ATOM 706 N ILE A 47 -0.554 -11.206 -7.019 1.00 0.00 N ATOM 707 CA ILE A 47 0.493 -11.086 -6.013 1.00 0.00 C ATOM 708 C ILE A 47 0.247 -12.064 -4.867 1.00 0.00 C ATOM 709 O ILE A 47 -0.891 -12.251 -4.439 1.00 0.00 O ATOM 710 CB ILE A 47 0.571 -9.652 -5.453 1.00 0.00 C ATOM 711 CG1 ILE A 47 0.586 -8.635 -6.595 1.00 0.00 C ATOM 712 CG2 ILE A 47 1.805 -9.485 -4.583 1.00 0.00 C ATOM 713 CD1 ILE A 47 1.674 -8.889 -7.614 1.00 0.00 C ATOM 0 H ILE A 47 -1.097 -10.355 -7.165 1.00 0.00 H new ATOM 0 HA ILE A 47 1.441 -11.323 -6.497 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.311 -9.474 -4.838 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.382 -8.650 -7.097 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.714 -7.636 -6.179 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.843 -8.466 -4.197 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.761 -10.187 -3.751 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.698 -9.681 -5.177 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.625 -8.130 -8.395 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.647 -8.845 -7.125 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.534 -9.875 -8.057 1.00 0.00 H new ATOM 725 N PRO A 48 1.311 -12.719 -4.367 1.00 0.00 N ATOM 726 CA PRO A 48 1.217 -13.689 -3.278 1.00 0.00 C ATOM 727 C PRO A 48 0.185 -13.291 -2.226 1.00 0.00 C ATOM 728 O PRO A 48 -0.115 -12.111 -2.051 1.00 0.00 O ATOM 729 CB PRO A 48 2.632 -13.697 -2.675 1.00 0.00 C ATOM 730 CG PRO A 48 3.468 -12.799 -3.542 1.00 0.00 C ATOM 731 CD PRO A 48 2.696 -12.569 -4.812 1.00 0.00 C ATOM 0 HA PRO A 48 0.890 -14.665 -3.635 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.617 -13.339 -1.646 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.040 -14.708 -2.655 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.670 -11.854 -3.037 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.433 -13.259 -3.755 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.884 -11.580 -5.229 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.956 -13.294 -5.583 1.00 0.00 H new ATOM 739 N GLU A 49 -0.365 -14.288 -1.538 1.00 0.00 N ATOM 740 CA GLU A 49 -1.381 -14.049 -0.519 1.00 0.00 C ATOM 741 C GLU A 49 -0.758 -13.904 0.866 1.00 0.00 C ATOM 742 O GLU A 49 -1.423 -14.117 1.879 1.00 0.00 O ATOM 743 CB GLU A 49 -2.396 -15.195 -0.512 1.00 0.00 C ATOM 744 CG GLU A 49 -3.578 -14.955 0.413 1.00 0.00 C ATOM 745 CD GLU A 49 -4.836 -15.657 -0.058 1.00 0.00 C ATOM 746 OE1 GLU A 49 -5.538 -15.100 -0.927 1.00 0.00 O ATOM 747 OE2 GLU A 49 -5.119 -16.765 0.444 1.00 0.00 O ATOM 0 H GLU A 49 -0.123 -15.270 -1.669 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.886 -13.115 -0.763 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.764 -15.349 -1.526 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.892 -16.114 -0.213 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.327 -15.301 1.416 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.768 -13.884 0.484 1.00 0.00 H new ATOM 754 N GLN A 50 0.519 -13.539 0.903 1.00 0.00 N ATOM 755 CA GLN A 50 1.226 -13.366 2.167 1.00 0.00 C ATOM 756 C GLN A 50 0.998 -11.969 2.732 1.00 0.00 C ATOM 757 O GLN A 50 0.950 -11.781 3.948 1.00 0.00 O ATOM 758 CB GLN A 50 2.722 -13.614 1.974 1.00 0.00 C ATOM 759 CG GLN A 50 3.033 -14.910 1.245 1.00 0.00 C ATOM 760 CD GLN A 50 4.376 -14.880 0.549 1.00 0.00 C ATOM 761 OE1 GLN A 50 4.780 -13.860 -0.008 1.00 0.00 O ATOM 762 NE2 GLN A 50 5.077 -16.005 0.579 1.00 0.00 N ATOM 0 H GLN A 50 1.085 -13.357 0.074 1.00 0.00 H new ATOM 0 HA GLN A 50 0.833 -14.093 2.878 1.00 0.00 H new ATOM 0 HB2 GLN A 50 3.151 -12.781 1.417 1.00 0.00 H new ATOM 0 HB3 GLN A 50 3.208 -13.629 2.949 1.00 0.00 H new ATOM 0 HG2 GLN A 50 3.015 -15.736 1.956 1.00 0.00 H new ATOM 0 HG3 GLN A 50 2.252 -15.105 0.510 1.00 0.00 H new ATOM 0 HE21 GLN A 50 4.702 -16.827 1.053 1.00 0.00 H new ATOM 0 HE22 GLN A 50 5.991 -16.049 0.128 1.00 0.00 H new ATOM 771 N TYR A 51 0.860 -10.990 1.844 1.00 0.00 N ATOM 772 CA TYR A 51 0.640 -9.610 2.257 1.00 0.00 C ATOM 773 C TYR A 51 -0.465 -8.945 1.435 1.00 0.00 C ATOM 774 O TYR A 51 -0.639 -7.728 1.490 1.00 0.00 O ATOM 775 CB TYR A 51 1.937 -8.809 2.125 1.00 0.00 C ATOM 776 CG TYR A 51 3.160 -9.545 2.624 1.00 0.00 C ATOM 777 CD1 TYR A 51 3.176 -10.135 3.881 1.00 0.00 C ATOM 778 CD2 TYR A 51 4.301 -9.650 1.837 1.00 0.00 C ATOM 779 CE1 TYR A 51 4.291 -10.809 4.342 1.00 0.00 C ATOM 780 CE2 TYR A 51 5.421 -10.321 2.289 1.00 0.00 C ATOM 781 CZ TYR A 51 5.411 -10.899 3.541 1.00 0.00 C ATOM 782 OH TYR A 51 6.525 -11.568 3.996 1.00 0.00 O ATOM 0 H TYR A 51 0.897 -11.127 0.834 1.00 0.00 H new ATOM 0 HA TYR A 51 0.323 -9.623 3.300 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.085 -8.544 1.078 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.835 -7.875 2.678 1.00 0.00 H new ATOM 0 HD1 TYR A 51 2.301 -10.066 4.510 1.00 0.00 H new ATOM 0 HD2 TYR A 51 4.312 -9.199 0.856 1.00 0.00 H new ATOM 0 HE1 TYR A 51 4.286 -11.262 5.322 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.300 -10.392 1.665 1.00 0.00 H new ATOM 0 HH TYR A 51 7.226 -11.540 3.311 1.00 0.00 H new ATOM 792 N ARG A 52 -1.216 -9.745 0.679 1.00 0.00 N ATOM 793 CA ARG A 52 -2.304 -9.221 -0.136 1.00 0.00 C ATOM 794 C ARG A 52 -3.270 -8.400 0.711 1.00 0.00 C ATOM 795 O ARG A 52 -3.360 -7.180 0.565 1.00 0.00 O ATOM 796 CB ARG A 52 -3.054 -10.370 -0.808 1.00 0.00 C ATOM 797 CG ARG A 52 -3.370 -10.125 -2.274 1.00 0.00 C ATOM 798 CD ARG A 52 -4.284 -11.205 -2.824 1.00 0.00 C ATOM 799 NE ARG A 52 -3.742 -11.824 -4.029 1.00 0.00 N ATOM 800 CZ ARG A 52 -4.410 -12.701 -4.769 1.00 0.00 C ATOM 801 NH1 ARG A 52 -5.643 -13.055 -4.430 1.00 0.00 N ATOM 802 NH2 ARG A 52 -3.851 -13.221 -5.854 1.00 0.00 N ATOM 0 H ARG A 52 -1.089 -10.755 0.616 1.00 0.00 H new ATOM 0 HA ARG A 52 -1.876 -8.572 -0.900 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.459 -11.279 -0.722 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -3.986 -10.547 -0.270 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -3.844 -9.150 -2.389 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -2.445 -10.100 -2.849 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -4.439 -11.970 -2.063 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -5.260 -10.774 -3.046 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.798 -11.569 -4.319 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -6.079 -12.653 -3.600 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -6.155 -13.729 -4.999 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.906 -12.947 -6.122 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -4.367 -13.895 -6.420 1.00 0.00 H new ATOM 816 N MET A 53 -3.988 -9.079 1.600 1.00 0.00 N ATOM 817 CA MET A 53 -4.942 -8.414 2.476 1.00 0.00 C ATOM 818 C MET A 53 -4.280 -7.267 3.228 1.00 0.00 C ATOM 819 O MET A 53 -4.855 -6.188 3.362 1.00 0.00 O ATOM 820 CB MET A 53 -5.538 -9.415 3.469 1.00 0.00 C ATOM 821 CG MET A 53 -6.897 -9.952 3.051 1.00 0.00 C ATOM 822 SD MET A 53 -7.161 -11.658 3.571 1.00 0.00 S ATOM 823 CE MET A 53 -5.865 -12.493 2.661 1.00 0.00 C ATOM 0 H MET A 53 -3.926 -10.089 1.732 1.00 0.00 H new ATOM 0 HA MET A 53 -5.742 -8.006 1.858 1.00 0.00 H new ATOM 0 HB2 MET A 53 -4.848 -10.250 3.588 1.00 0.00 H new ATOM 0 HB3 MET A 53 -5.630 -8.936 4.444 1.00 0.00 H new ATOM 0 HG2 MET A 53 -7.678 -9.322 3.476 1.00 0.00 H new ATOM 0 HG3 MET A 53 -6.990 -9.888 1.967 1.00 0.00 H new ATOM 0 HE1 MET A 53 -6.180 -13.511 2.430 1.00 0.00 H new ATOM 0 HE2 MET A 53 -5.667 -11.955 1.734 1.00 0.00 H new ATOM 0 HE3 MET A 53 -4.958 -12.522 3.264 1.00 0.00 H new ATOM 833 N THR A 54 -3.064 -7.502 3.711 1.00 0.00 N ATOM 834 CA THR A 54 -2.322 -6.478 4.436 1.00 0.00 C ATOM 835 C THR A 54 -2.278 -5.182 3.637 1.00 0.00 C ATOM 836 O THR A 54 -2.597 -4.109 4.154 1.00 0.00 O ATOM 837 CB THR A 54 -0.899 -6.955 4.732 1.00 0.00 C ATOM 838 OG1 THR A 54 -0.916 -8.068 5.609 1.00 0.00 O ATOM 839 CG2 THR A 54 -0.027 -5.887 5.357 1.00 0.00 C ATOM 0 H THR A 54 -2.573 -8.391 3.613 1.00 0.00 H new ATOM 0 HA THR A 54 -2.835 -6.292 5.380 1.00 0.00 H new ATOM 0 HB THR A 54 -0.476 -7.223 3.764 1.00 0.00 H new ATOM 0 HG1 THR A 54 0.003 -8.360 5.785 1.00 0.00 H new ATOM 0 HG21 THR A 54 0.968 -6.292 5.541 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.047 -5.036 4.680 1.00 0.00 H new ATOM 0 HG23 THR A 54 -0.467 -5.564 6.300 1.00 0.00 H new ATOM 847 N ILE A 55 -1.882 -5.287 2.373 1.00 0.00 N ATOM 848 CA ILE A 55 -1.802 -4.123 1.504 1.00 0.00 C ATOM 849 C ILE A 55 -3.150 -3.412 1.432 1.00 0.00 C ATOM 850 O ILE A 55 -3.257 -2.230 1.760 1.00 0.00 O ATOM 851 CB ILE A 55 -1.348 -4.506 0.082 1.00 0.00 C ATOM 852 CG1 ILE A 55 0.001 -5.227 0.135 1.00 0.00 C ATOM 853 CG2 ILE A 55 -1.256 -3.266 -0.793 1.00 0.00 C ATOM 854 CD1 ILE A 55 0.068 -6.451 -0.754 1.00 0.00 C ATOM 0 H ILE A 55 -1.612 -6.165 1.930 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.059 -3.451 1.934 1.00 0.00 H new ATOM 0 HB ILE A 55 -2.085 -5.181 -0.353 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.787 -4.531 -0.158 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.205 -5.524 1.164 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.934 -3.551 -1.795 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -2.233 -2.786 -0.848 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.534 -2.571 -0.364 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.052 -6.911 -0.666 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -0.696 -7.166 -0.447 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -0.104 -6.158 -1.790 1.00 0.00 H new ATOM 866 N TRP A 56 -4.182 -4.146 1.025 1.00 0.00 N ATOM 867 CA TRP A 56 -5.528 -3.595 0.935 1.00 0.00 C ATOM 868 C TRP A 56 -5.906 -2.877 2.233 1.00 0.00 C ATOM 869 O TRP A 56 -6.278 -1.703 2.220 1.00 0.00 O ATOM 870 CB TRP A 56 -6.520 -4.725 0.617 1.00 0.00 C ATOM 871 CG TRP A 56 -7.953 -4.406 0.923 1.00 0.00 C ATOM 872 CD1 TRP A 56 -8.638 -3.274 0.587 1.00 0.00 C ATOM 873 CD2 TRP A 56 -8.878 -5.239 1.628 1.00 0.00 C ATOM 874 NE1 TRP A 56 -9.931 -3.354 1.045 1.00 0.00 N ATOM 875 CE2 TRP A 56 -10.101 -4.550 1.684 1.00 0.00 C ATOM 876 CE3 TRP A 56 -8.789 -6.501 2.220 1.00 0.00 C ATOM 877 CZ2 TRP A 56 -11.226 -5.074 2.303 1.00 0.00 C ATOM 878 CZ3 TRP A 56 -9.910 -7.026 2.839 1.00 0.00 C ATOM 879 CH2 TRP A 56 -11.115 -6.313 2.875 1.00 0.00 C ATOM 0 H TRP A 56 -4.110 -5.126 0.752 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.564 -2.859 0.132 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -6.436 -4.977 -0.440 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -6.231 -5.612 1.180 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -8.225 -2.439 0.042 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -10.647 -2.637 0.927 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -7.863 -7.056 2.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -12.156 -4.525 2.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -9.855 -8.000 3.301 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -11.974 -6.749 3.364 1.00 0.00 H new ATOM 890 N ARG A 57 -5.802 -3.591 3.351 1.00 0.00 N ATOM 891 CA ARG A 57 -6.128 -3.023 4.656 1.00 0.00 C ATOM 892 C ARG A 57 -5.398 -1.701 4.869 1.00 0.00 C ATOM 893 O ARG A 57 -5.903 -0.800 5.540 1.00 0.00 O ATOM 894 CB ARG A 57 -5.761 -4.003 5.772 1.00 0.00 C ATOM 895 CG ARG A 57 -6.272 -5.413 5.535 1.00 0.00 C ATOM 896 CD ARG A 57 -7.319 -5.808 6.565 1.00 0.00 C ATOM 897 NE ARG A 57 -7.955 -7.080 6.239 1.00 0.00 N ATOM 898 CZ ARG A 57 -8.814 -7.702 7.039 1.00 0.00 C ATOM 899 NH1 ARG A 57 -9.136 -7.170 8.210 1.00 0.00 N ATOM 900 NH2 ARG A 57 -9.351 -8.855 6.669 1.00 0.00 N ATOM 0 H ARG A 57 -5.495 -4.563 3.379 1.00 0.00 H new ATOM 0 HA ARG A 57 -7.202 -2.837 4.684 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -4.676 -4.031 5.877 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -6.163 -3.634 6.715 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.700 -5.483 4.535 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -5.439 -6.114 5.575 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -6.852 -5.877 7.548 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.078 -5.029 6.627 1.00 0.00 H new ATOM 0 HE ARG A 57 -7.727 -7.517 5.346 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -8.724 -6.282 8.497 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.796 -7.648 8.823 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -9.105 -9.267 5.769 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -10.010 -9.331 7.284 1.00 0.00 H new ATOM 914 N GLY A 58 -4.203 -1.594 4.300 1.00 0.00 N ATOM 915 CA GLY A 58 -3.431 -0.373 4.422 1.00 0.00 C ATOM 916 C GLY A 58 -3.925 0.701 3.477 1.00 0.00 C ATOM 917 O GLY A 58 -3.749 1.893 3.730 1.00 0.00 O ATOM 0 H GLY A 58 -3.755 -2.332 3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -3.487 -0.008 5.448 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -2.382 -0.584 4.216 1.00 0.00 H new ATOM 921 N LEU A 59 -4.554 0.274 2.388 1.00 0.00 N ATOM 922 CA LEU A 59 -5.095 1.199 1.404 1.00 0.00 C ATOM 923 C LEU A 59 -6.444 1.737 1.863 1.00 0.00 C ATOM 924 O LEU A 59 -6.737 2.921 1.705 1.00 0.00 O ATOM 925 CB LEU A 59 -5.238 0.507 0.048 1.00 0.00 C ATOM 926 CG LEU A 59 -4.498 1.185 -1.103 1.00 0.00 C ATOM 927 CD1 LEU A 59 -3.002 1.225 -0.827 1.00 0.00 C ATOM 928 CD2 LEU A 59 -4.783 0.467 -2.412 1.00 0.00 C ATOM 0 H LEU A 59 -4.701 -0.710 2.165 1.00 0.00 H new ATOM 0 HA LEU A 59 -4.404 2.036 1.301 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -4.876 -0.517 0.140 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.297 0.450 -0.204 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.856 2.211 -1.188 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.492 1.712 -1.658 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.816 1.784 0.090 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -2.625 0.208 -0.715 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -4.248 0.962 -3.223 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -4.452 -0.569 -2.338 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -5.854 0.492 -2.615 1.00 0.00 H new ATOM 940 N GLN A 60 -7.260 0.860 2.438 1.00 0.00 N ATOM 941 CA GLN A 60 -8.562 1.264 2.950 1.00 0.00 C ATOM 942 C GLN A 60 -8.390 2.271 4.079 1.00 0.00 C ATOM 943 O GLN A 60 -9.251 3.120 4.308 1.00 0.00 O ATOM 944 CB GLN A 60 -9.351 0.047 3.440 1.00 0.00 C ATOM 945 CG GLN A 60 -8.709 -0.660 4.621 1.00 0.00 C ATOM 946 CD GLN A 60 -9.494 -1.875 5.071 1.00 0.00 C ATOM 947 OE1 GLN A 60 -9.884 -1.981 6.235 1.00 0.00 O ATOM 948 NE2 GLN A 60 -9.731 -2.803 4.151 1.00 0.00 N ATOM 0 H GLN A 60 -7.044 -0.129 2.560 1.00 0.00 H new ATOM 0 HA GLN A 60 -9.122 1.732 2.141 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -10.355 0.365 3.720 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.458 -0.661 2.618 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -7.698 -0.965 4.351 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -8.620 0.039 5.453 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -9.390 -2.675 3.198 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -10.254 -3.643 4.397 1.00 0.00 H new ATOM 957 N ASP A 61 -7.256 2.182 4.771 1.00 0.00 N ATOM 958 CA ASP A 61 -6.948 3.104 5.854 1.00 0.00 C ATOM 959 C ASP A 61 -7.021 4.541 5.355 1.00 0.00 C ATOM 960 O ASP A 61 -7.489 5.434 6.062 1.00 0.00 O ATOM 961 CB ASP A 61 -5.555 2.815 6.418 1.00 0.00 C ATOM 962 CG ASP A 61 -5.526 2.845 7.933 1.00 0.00 C ATOM 963 OD1 ASP A 61 -6.601 3.013 8.545 1.00 0.00 O ATOM 964 OD2 ASP A 61 -4.427 2.698 8.509 1.00 0.00 O ATOM 0 H ASP A 61 -6.537 1.479 4.598 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.682 2.967 6.648 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.221 1.837 6.070 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -4.849 3.549 6.029 1.00 0.00 H new