USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=16 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= 0.0741 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -97:sc= 0.601 USER MOD Single : A 18 ASN : amide:sc= 0.0847 X(o=0.085,f=0) USER MOD Single : A 19 CYS SG : rot 104:sc= -3.03 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 21:sc= -1.17 USER MOD Single : A 25 SER OG : rot 95:sc= 0.526 USER MOD Single : A 26 GLN : amide:sc=-0.00238 K(o=-0.0024,f=-0.95) USER MOD Single : A 29 GLN : amide:sc= -0.391 X(o=-0.39,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HE2:sc= -0.156 K(o=-0.16,f=-2.1) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 36 ASN :FLIP amide:sc= -0.24 F(o=-1,f=-0.24) 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= -0.0416 X(o=-0.042,f=-0.41) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 154:sc= 0 (180deg=-0.2) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN :FLIP amide:sc= -5.56! C(o=-7.3!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 89 N LEU A 7 3.696 7.553 0.016 1.00 0.00 N ATOM 90 CA LEU A 7 3.228 6.414 -0.764 1.00 0.00 C ATOM 91 C LEU A 7 4.166 5.223 -0.604 1.00 0.00 C ATOM 92 O LEU A 7 3.756 4.150 -0.163 1.00 0.00 O ATOM 93 CB LEU A 7 3.114 6.794 -2.242 1.00 0.00 C ATOM 94 CG LEU A 7 2.816 5.632 -3.197 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.086 4.851 -3.501 1.00 0.00 C ATOM 96 CD2 LEU A 7 1.750 4.716 -2.614 1.00 0.00 C ATOM 0 HA LEU A 7 2.244 6.130 -0.392 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.327 7.541 -2.348 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.046 7.267 -2.551 1.00 0.00 H new ATOM 0 HG LEU A 7 2.436 6.046 -4.131 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.855 4.030 -4.180 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.817 5.512 -3.966 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.497 4.450 -2.575 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.554 3.898 -3.308 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.099 4.310 -1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.833 5.282 -2.452 1.00 0.00 H new ATOM 108 N VAL A 8 5.428 5.420 -0.971 1.00 0.00 N ATOM 109 CA VAL A 8 6.427 4.363 -0.870 1.00 0.00 C ATOM 110 C VAL A 8 6.726 4.030 0.587 1.00 0.00 C ATOM 111 O VAL A 8 6.845 2.861 0.956 1.00 0.00 O ATOM 112 CB VAL A 8 7.737 4.759 -1.577 1.00 0.00 C ATOM 113 CG1 VAL A 8 8.756 3.633 -1.485 1.00 0.00 C ATOM 114 CG2 VAL A 8 7.470 5.131 -3.027 1.00 0.00 C ATOM 0 H VAL A 8 5.783 6.302 -1.341 1.00 0.00 H new ATOM 0 HA VAL A 8 6.011 3.484 -1.362 1.00 0.00 H new ATOM 0 HB VAL A 8 8.151 5.633 -1.073 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.675 3.931 -1.990 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.970 3.421 -0.438 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.354 2.739 -1.961 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.407 5.408 -3.510 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.032 4.279 -3.547 1.00 0.00 H new ATOM 0 HG23 VAL A 8 6.779 5.973 -3.065 1.00 0.00 H new ATOM 124 N SER A 9 6.844 5.065 1.413 1.00 0.00 N ATOM 125 CA SER A 9 7.128 4.883 2.832 1.00 0.00 C ATOM 126 C SER A 9 6.093 3.972 3.483 1.00 0.00 C ATOM 127 O SER A 9 6.369 3.333 4.499 1.00 0.00 O ATOM 128 CB SER A 9 7.153 6.236 3.545 1.00 0.00 C ATOM 129 OG SER A 9 7.506 7.279 2.652 1.00 0.00 O ATOM 0 H SER A 9 6.747 6.038 1.124 1.00 0.00 H new ATOM 0 HA SER A 9 8.107 4.413 2.923 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.174 6.440 3.978 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.865 6.203 4.369 1.00 0.00 H new ATOM 0 HG SER A 9 7.513 8.133 3.133 1.00 0.00 H new ATOM 135 N PHE A 10 4.903 3.917 2.894 1.00 0.00 N ATOM 136 CA PHE A 10 3.828 3.087 3.424 1.00 0.00 C ATOM 137 C PHE A 10 3.738 1.763 2.677 1.00 0.00 C ATOM 138 O PHE A 10 3.600 0.703 3.288 1.00 0.00 O ATOM 139 CB PHE A 10 2.493 3.826 3.332 1.00 0.00 C ATOM 140 CG PHE A 10 2.098 4.516 4.605 1.00 0.00 C ATOM 141 CD1 PHE A 10 1.421 3.829 5.600 1.00 0.00 C ATOM 142 CD2 PHE A 10 2.399 5.854 4.806 1.00 0.00 C ATOM 143 CE1 PHE A 10 1.054 4.461 6.772 1.00 0.00 C ATOM 144 CE2 PHE A 10 2.035 6.491 5.976 1.00 0.00 C ATOM 145 CZ PHE A 10 1.362 5.795 6.961 1.00 0.00 C ATOM 0 H PHE A 10 4.659 4.437 2.051 1.00 0.00 H new ATOM 0 HA PHE A 10 4.051 2.877 4.470 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.550 4.564 2.532 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.713 3.116 3.056 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.177 2.787 5.457 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.924 6.404 4.039 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.527 3.914 7.540 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.277 7.534 6.121 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.077 6.292 7.877 1.00 0.00 H new ATOM 155 N LEU A 11 3.818 1.826 1.350 1.00 0.00 N ATOM 156 CA LEU A 11 3.746 0.629 0.517 1.00 0.00 C ATOM 157 C LEU A 11 4.635 -0.479 1.069 1.00 0.00 C ATOM 158 O LEU A 11 4.178 -1.596 1.312 1.00 0.00 O ATOM 159 CB LEU A 11 4.165 0.958 -0.917 1.00 0.00 C ATOM 160 CG LEU A 11 3.507 0.099 -2.000 1.00 0.00 C ATOM 161 CD1 LEU A 11 3.127 0.956 -3.198 1.00 0.00 C ATOM 162 CD2 LEU A 11 4.436 -1.030 -2.421 1.00 0.00 C ATOM 0 H LEU A 11 3.933 2.695 0.828 1.00 0.00 H new ATOM 0 HA LEU A 11 2.714 0.278 0.522 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.934 2.005 -1.115 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.247 0.850 -0.997 1.00 0.00 H new ATOM 0 HG LEU A 11 2.598 -0.341 -1.590 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.660 0.331 -3.959 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.426 1.730 -2.884 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.022 1.422 -3.610 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.953 -1.631 -3.191 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.362 -0.611 -2.815 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.660 -1.658 -1.559 1.00 0.00 H new ATOM 174 N THR A 12 5.903 -0.153 1.269 1.00 0.00 N ATOM 175 CA THR A 12 6.862 -1.110 1.804 1.00 0.00 C ATOM 176 C THR A 12 6.673 -1.275 3.307 1.00 0.00 C ATOM 177 O THR A 12 6.575 -2.396 3.811 1.00 0.00 O ATOM 178 CB THR A 12 8.290 -0.649 1.505 1.00 0.00 C ATOM 179 OG1 THR A 12 8.436 -0.333 0.132 1.00 0.00 O ATOM 180 CG2 THR A 12 9.339 -1.681 1.855 1.00 0.00 C ATOM 0 H THR A 12 6.293 0.768 1.069 1.00 0.00 H new ATOM 0 HA THR A 12 6.691 -2.073 1.324 1.00 0.00 H new ATOM 0 HB THR A 12 8.448 0.229 2.131 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.355 -0.039 -0.040 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.328 -1.289 1.618 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.285 -1.909 2.920 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.161 -2.590 1.280 1.00 0.00 H new ATOM 188 N GLY A 13 6.615 -0.150 4.016 1.00 0.00 N ATOM 189 CA GLY A 13 6.431 -0.186 5.454 1.00 0.00 C ATOM 190 C GLY A 13 5.257 -1.053 5.859 1.00 0.00 C ATOM 191 O GLY A 13 5.208 -1.569 6.975 1.00 0.00 O ATOM 0 H GLY A 13 6.692 0.786 3.618 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.339 -0.563 5.925 1.00 0.00 H new ATOM 0 HA3 GLY A 13 6.277 0.827 5.824 1.00 0.00 H new ATOM 195 N LEU A 14 4.309 -1.210 4.942 1.00 0.00 N ATOM 196 CA LEU A 14 3.136 -2.029 5.183 1.00 0.00 C ATOM 197 C LEU A 14 3.528 -3.466 5.518 1.00 0.00 C ATOM 198 O LEU A 14 2.733 -4.222 6.079 1.00 0.00 O ATOM 199 CB LEU A 14 2.251 -2.012 3.936 1.00 0.00 C ATOM 200 CG LEU A 14 0.763 -1.750 4.173 1.00 0.00 C ATOM 201 CD1 LEU A 14 0.560 -0.646 5.201 1.00 0.00 C ATOM 202 CD2 LEU A 14 0.083 -1.385 2.864 1.00 0.00 C ATOM 0 H LEU A 14 4.335 -0.776 4.019 1.00 0.00 H new ATOM 0 HA LEU A 14 2.592 -1.620 6.035 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.630 -1.249 3.256 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.354 -2.971 3.428 1.00 0.00 H new ATOM 0 HG LEU A 14 0.313 -2.662 4.565 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.507 -0.480 5.351 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.018 -0.940 6.146 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.024 0.273 4.844 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.976 -1.200 3.043 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.543 -0.487 2.453 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.193 -2.206 2.155 1.00 0.00 H new ATOM 214 N GLY A 15 4.755 -3.838 5.169 1.00 0.00 N ATOM 215 CA GLY A 15 5.223 -5.185 5.417 1.00 0.00 C ATOM 216 C GLY A 15 5.437 -5.959 4.132 1.00 0.00 C ATOM 217 O GLY A 15 5.477 -7.191 4.141 1.00 0.00 O ATOM 0 H GLY A 15 5.435 -3.226 4.717 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.158 -5.146 5.977 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.500 -5.711 6.040 1.00 0.00 H new ATOM 221 N CYS A 16 5.569 -5.237 3.022 1.00 0.00 N ATOM 222 CA CYS A 16 5.770 -5.867 1.723 1.00 0.00 C ATOM 223 C CYS A 16 6.887 -5.178 0.945 1.00 0.00 C ATOM 224 O CYS A 16 6.629 -4.406 0.022 1.00 0.00 O ATOM 225 CB CYS A 16 4.471 -5.833 0.916 1.00 0.00 C ATOM 226 SG CYS A 16 2.984 -6.134 1.897 1.00 0.00 S ATOM 0 H CYS A 16 5.540 -4.218 2.997 1.00 0.00 H new ATOM 0 HA CYS A 16 6.062 -6.904 1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.383 -4.861 0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.528 -6.580 0.124 1.00 0.00 H new ATOM 0 HG CYS A 16 2.639 -7.383 1.790 1.00 0.00 H new ATOM 232 N PRO A 17 8.152 -5.465 1.297 1.00 0.00 N ATOM 233 CA PRO A 17 9.313 -4.868 0.641 1.00 0.00 C ATOM 234 C PRO A 17 9.765 -5.650 -0.591 1.00 0.00 C ATOM 235 O PRO A 17 10.902 -5.510 -1.040 1.00 0.00 O ATOM 236 CB PRO A 17 10.376 -4.937 1.732 1.00 0.00 C ATOM 237 CG PRO A 17 10.049 -6.182 2.490 1.00 0.00 C ATOM 238 CD PRO A 17 8.553 -6.368 2.394 1.00 0.00 C ATOM 0 HA PRO A 17 9.107 -3.864 0.269 1.00 0.00 H new ATOM 0 HB2 PRO A 17 11.379 -4.982 1.307 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.342 -4.059 2.377 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.573 -7.040 2.070 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.362 -6.095 3.530 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.293 -7.403 2.174 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.057 -6.106 3.329 1.00 0.00 H new ATOM 246 N ASN A 18 8.873 -6.476 -1.132 1.00 0.00 N ATOM 247 CA ASN A 18 9.196 -7.280 -2.306 1.00 0.00 C ATOM 248 C ASN A 18 7.995 -7.411 -3.242 1.00 0.00 C ATOM 249 O ASN A 18 7.944 -8.318 -4.073 1.00 0.00 O ATOM 250 CB ASN A 18 9.674 -8.669 -1.878 1.00 0.00 C ATOM 251 CG ASN A 18 11.093 -8.958 -2.328 1.00 0.00 C ATOM 252 OD1 ASN A 18 11.322 -9.807 -3.190 1.00 0.00 O ATOM 253 ND2 ASN A 18 12.054 -8.252 -1.744 1.00 0.00 N ATOM 0 H ASN A 18 7.925 -6.605 -0.778 1.00 0.00 H new ATOM 0 HA ASN A 18 9.994 -6.772 -2.848 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.616 -8.751 -0.793 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.004 -9.424 -2.291 1.00 0.00 H new ATOM 0 HD21 ASN A 18 13.028 -8.403 -2.005 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.818 -7.559 -1.034 1.00 0.00 H new ATOM 260 N CYS A 19 7.036 -6.498 -3.112 1.00 0.00 N ATOM 261 CA CYS A 19 5.841 -6.526 -3.949 1.00 0.00 C ATOM 262 C CYS A 19 5.701 -5.241 -4.762 1.00 0.00 C ATOM 263 O CYS A 19 5.166 -5.254 -5.870 1.00 0.00 O ATOM 264 CB CYS A 19 4.593 -6.738 -3.087 1.00 0.00 C ATOM 265 SG CYS A 19 4.108 -5.294 -2.113 1.00 0.00 S ATOM 0 H CYS A 19 7.063 -5.733 -2.438 1.00 0.00 H new ATOM 0 HA CYS A 19 5.942 -7.359 -4.645 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.763 -7.021 -3.734 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.770 -7.575 -2.411 1.00 0.00 H new ATOM 0 HG CYS A 19 3.083 -4.720 -2.669 1.00 0.00 H new ATOM 271 N ILE A 20 6.184 -4.134 -4.205 1.00 0.00 N ATOM 272 CA ILE A 20 6.105 -2.841 -4.876 1.00 0.00 C ATOM 273 C ILE A 20 6.542 -2.938 -6.331 1.00 0.00 C ATOM 274 O ILE A 20 6.077 -2.182 -7.176 1.00 0.00 O ATOM 275 CB ILE A 20 6.981 -1.793 -4.172 1.00 0.00 C ATOM 276 CG1 ILE A 20 6.804 -0.424 -4.835 1.00 0.00 C ATOM 277 CG2 ILE A 20 8.437 -2.226 -4.220 1.00 0.00 C ATOM 278 CD1 ILE A 20 7.158 0.738 -3.933 1.00 0.00 C ATOM 0 H ILE A 20 6.634 -4.107 -3.290 1.00 0.00 H new ATOM 0 HA ILE A 20 5.060 -2.534 -4.833 1.00 0.00 H new ATOM 0 HB ILE A 20 6.673 -1.711 -3.130 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.425 -0.380 -5.730 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.769 -0.318 -5.160 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.055 -1.480 -3.720 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.548 -3.186 -3.716 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.754 -2.322 -5.258 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.008 1.674 -4.470 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.520 0.720 -3.050 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.201 0.657 -3.628 1.00 0.00 H new ATOM 290 N GLU A 21 7.459 -3.853 -6.610 1.00 0.00 N ATOM 291 CA GLU A 21 7.945 -4.051 -7.967 1.00 0.00 C ATOM 292 C GLU A 21 6.827 -4.567 -8.859 1.00 0.00 C ATOM 293 O GLU A 21 6.662 -4.123 -9.996 1.00 0.00 O ATOM 294 CB GLU A 21 9.096 -5.048 -7.972 1.00 0.00 C ATOM 295 CG GLU A 21 10.276 -4.626 -7.111 1.00 0.00 C ATOM 296 CD GLU A 21 11.466 -4.167 -7.932 1.00 0.00 C ATOM 297 OE1 GLU A 21 11.488 -4.437 -9.151 1.00 0.00 O ATOM 298 OE2 GLU A 21 12.377 -3.538 -7.353 1.00 0.00 O ATOM 0 H GLU A 21 7.881 -4.469 -5.915 1.00 0.00 H new ATOM 0 HA GLU A 21 8.295 -3.092 -8.350 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.730 -6.013 -7.623 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.438 -5.189 -8.997 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.966 -3.820 -6.447 1.00 0.00 H new ATOM 0 HG3 GLU A 21 10.577 -5.462 -6.479 1.00 0.00 H new ATOM 305 N TYR A 22 6.076 -5.530 -8.338 1.00 0.00 N ATOM 306 CA TYR A 22 4.953 -6.097 -9.065 1.00 0.00 C ATOM 307 C TYR A 22 3.787 -5.123 -9.053 1.00 0.00 C ATOM 308 O TYR A 22 2.980 -5.086 -9.983 1.00 0.00 O ATOM 309 CB TYR A 22 4.533 -7.430 -8.443 1.00 0.00 C ATOM 310 CG TYR A 22 5.666 -8.422 -8.317 1.00 0.00 C ATOM 311 CD1 TYR A 22 6.582 -8.333 -7.277 1.00 0.00 C ATOM 312 CD2 TYR A 22 5.821 -9.446 -9.243 1.00 0.00 C ATOM 313 CE1 TYR A 22 7.619 -9.238 -7.161 1.00 0.00 C ATOM 314 CE2 TYR A 22 6.856 -10.355 -9.134 1.00 0.00 C ATOM 315 CZ TYR A 22 7.753 -10.246 -8.092 1.00 0.00 C ATOM 316 OH TYR A 22 8.784 -11.149 -7.980 1.00 0.00 O ATOM 0 H TYR A 22 6.227 -5.933 -7.413 1.00 0.00 H new ATOM 0 HA TYR A 22 5.256 -6.277 -10.096 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.112 -7.244 -7.455 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.741 -7.871 -9.049 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.482 -7.543 -6.547 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.121 -9.533 -10.061 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.322 -9.156 -6.345 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.962 -11.147 -9.861 1.00 0.00 H new ATOM 0 HH TYR A 22 8.734 -11.795 -8.715 1.00 0.00 H new ATOM 326 N PHE A 23 3.720 -4.319 -7.999 1.00 0.00 N ATOM 327 CA PHE A 23 2.684 -3.310 -7.873 1.00 0.00 C ATOM 328 C PHE A 23 3.024 -2.105 -8.741 1.00 0.00 C ATOM 329 O PHE A 23 2.135 -1.424 -9.254 1.00 0.00 O ATOM 330 CB PHE A 23 2.535 -2.880 -6.413 1.00 0.00 C ATOM 331 CG PHE A 23 1.642 -3.779 -5.607 1.00 0.00 C ATOM 332 CD1 PHE A 23 0.267 -3.611 -5.630 1.00 0.00 C ATOM 333 CD2 PHE A 23 2.178 -4.788 -4.821 1.00 0.00 C ATOM 334 CE1 PHE A 23 -0.558 -4.435 -4.888 1.00 0.00 C ATOM 335 CE2 PHE A 23 1.357 -5.614 -4.077 1.00 0.00 C ATOM 336 CZ PHE A 23 -0.012 -5.437 -4.112 1.00 0.00 C ATOM 0 H PHE A 23 4.375 -4.349 -7.218 1.00 0.00 H new ATOM 0 HA PHE A 23 1.738 -3.735 -8.209 1.00 0.00 H new ATOM 0 HB2 PHE A 23 3.521 -2.852 -5.949 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.138 -1.865 -6.381 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.165 -2.827 -6.235 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.248 -4.930 -4.790 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.629 -4.295 -4.915 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.786 -6.397 -3.469 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.655 -6.082 -3.532 1.00 0.00 H new ATOM 346 N THR A 24 4.320 -1.862 -8.919 1.00 0.00 N ATOM 347 CA THR A 24 4.781 -0.742 -9.733 1.00 0.00 C ATOM 348 C THR A 24 4.476 -0.980 -11.206 1.00 0.00 C ATOM 349 O THR A 24 4.207 -0.042 -11.955 1.00 0.00 O ATOM 350 CB THR A 24 6.283 -0.525 -9.542 1.00 0.00 C ATOM 351 OG1 THR A 24 6.971 -1.762 -9.538 1.00 0.00 O ATOM 352 CG2 THR A 24 6.626 0.197 -8.258 1.00 0.00 C ATOM 0 H THR A 24 5.067 -2.424 -8.512 1.00 0.00 H new ATOM 0 HA THR A 24 4.249 0.152 -9.408 1.00 0.00 H new ATOM 0 HB THR A 24 6.594 0.097 -10.382 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.425 -2.442 -9.986 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.707 0.318 -8.186 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.150 1.178 -8.254 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.268 -0.383 -7.408 1.00 0.00 H new ATOM 360 N SER A 25 4.520 -2.243 -11.615 1.00 0.00 N ATOM 361 CA SER A 25 4.251 -2.608 -13.000 1.00 0.00 C ATOM 362 C SER A 25 2.938 -1.997 -13.480 1.00 0.00 C ATOM 363 O SER A 25 2.740 -1.791 -14.678 1.00 0.00 O ATOM 364 CB SER A 25 4.202 -4.130 -13.147 1.00 0.00 C ATOM 365 OG SER A 25 4.747 -4.772 -12.007 1.00 0.00 O ATOM 0 H SER A 25 4.740 -3.031 -11.006 1.00 0.00 H new ATOM 0 HA SER A 25 5.060 -2.215 -13.616 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.170 -4.451 -13.290 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.756 -4.430 -14.036 1.00 0.00 H new ATOM 0 HG SER A 25 4.026 -4.995 -11.381 1.00 0.00 H new ATOM 371 N GLN A 26 2.044 -1.707 -12.539 1.00 0.00 N ATOM 372 CA GLN A 26 0.750 -1.118 -12.870 1.00 0.00 C ATOM 373 C GLN A 26 0.762 0.387 -12.627 1.00 0.00 C ATOM 374 O GLN A 26 0.356 1.169 -13.486 1.00 0.00 O ATOM 375 CB GLN A 26 -0.369 -1.768 -12.047 1.00 0.00 C ATOM 376 CG GLN A 26 -0.083 -3.204 -11.635 1.00 0.00 C ATOM 377 CD GLN A 26 0.005 -4.145 -12.821 1.00 0.00 C ATOM 378 OE1 GLN A 26 -0.427 -3.813 -13.924 1.00 0.00 O ATOM 379 NE2 GLN A 26 0.567 -5.328 -12.598 1.00 0.00 N ATOM 0 H GLN A 26 2.191 -1.870 -11.543 1.00 0.00 H new ATOM 0 HA GLN A 26 0.561 -1.301 -13.928 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.540 -1.171 -11.151 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.292 -1.744 -12.626 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.853 -3.239 -11.078 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.867 -3.548 -10.961 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.912 -5.561 -11.667 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.654 -6.003 -13.358 1.00 0.00 H new ATOM 388 N GLY A 27 1.229 0.785 -11.448 1.00 0.00 N ATOM 389 CA GLY A 27 1.284 2.196 -11.107 1.00 0.00 C ATOM 390 C GLY A 27 1.061 2.440 -9.628 1.00 0.00 C ATOM 391 O GLY A 27 0.223 3.256 -9.246 1.00 0.00 O ATOM 0 H GLY A 27 1.571 0.156 -10.722 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.254 2.600 -11.397 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.530 2.735 -11.680 1.00 0.00 H new ATOM 395 N LEU A 28 1.815 1.731 -8.795 1.00 0.00 N ATOM 396 CA LEU A 28 1.695 1.872 -7.349 1.00 0.00 C ATOM 397 C LEU A 28 2.794 2.773 -6.796 1.00 0.00 C ATOM 398 O LEU A 28 3.337 2.522 -5.720 1.00 0.00 O ATOM 399 CB LEU A 28 1.748 0.499 -6.676 1.00 0.00 C ATOM 400 CG LEU A 28 0.460 0.071 -5.968 1.00 0.00 C ATOM 401 CD1 LEU A 28 0.300 0.821 -4.654 1.00 0.00 C ATOM 402 CD2 LEU A 28 -0.748 0.299 -6.869 1.00 0.00 C ATOM 0 H LEU A 28 2.515 1.053 -9.096 1.00 0.00 H new ATOM 0 HA LEU A 28 0.733 2.335 -7.131 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.995 -0.248 -7.430 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.560 0.499 -5.949 1.00 0.00 H new ATOM 0 HG LEU A 28 0.525 -0.995 -5.748 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.621 0.504 -4.164 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.149 0.604 -4.006 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.257 1.892 -4.850 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.654 -0.011 -6.348 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.819 1.357 -7.122 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.636 -0.285 -7.782 1.00 0.00 H new ATOM 414 N GLN A 29 3.106 3.834 -7.532 1.00 0.00 N ATOM 415 CA GLN A 29 4.120 4.788 -7.105 1.00 0.00 C ATOM 416 C GLN A 29 3.459 6.011 -6.478 1.00 0.00 C ATOM 417 O GLN A 29 4.026 6.658 -5.598 1.00 0.00 O ATOM 418 CB GLN A 29 4.992 5.211 -8.289 1.00 0.00 C ATOM 419 CG GLN A 29 4.217 5.894 -9.404 1.00 0.00 C ATOM 420 CD GLN A 29 4.764 5.568 -10.780 1.00 0.00 C ATOM 421 OE1 GLN A 29 5.787 6.109 -11.199 1.00 0.00 O ATOM 422 NE2 GLN A 29 4.083 4.677 -11.492 1.00 0.00 N ATOM 0 H GLN A 29 2.670 4.054 -8.428 1.00 0.00 H new ATOM 0 HA GLN A 29 4.755 4.308 -6.361 1.00 0.00 H new ATOM 0 HB2 GLN A 29 5.770 5.886 -7.933 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.493 4.331 -8.693 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.171 5.592 -9.352 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.245 6.973 -9.252 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.240 4.253 -11.106 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.404 4.417 -12.425 1.00 0.00 H new ATOM 431 N SER A 30 2.241 6.300 -6.925 1.00 0.00 N ATOM 432 CA SER A 30 1.469 7.414 -6.392 1.00 0.00 C ATOM 433 C SER A 30 0.226 6.895 -5.684 1.00 0.00 C ATOM 434 O SER A 30 -0.663 6.331 -6.317 1.00 0.00 O ATOM 435 CB SER A 30 1.072 8.374 -7.515 1.00 0.00 C ATOM 436 OG SER A 30 2.053 8.396 -8.537 1.00 0.00 O ATOM 0 H SER A 30 1.766 5.774 -7.659 1.00 0.00 H new ATOM 0 HA SER A 30 2.086 7.955 -5.675 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.112 8.071 -7.934 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.941 9.378 -7.111 1.00 0.00 H new ATOM 0 HG SER A 30 1.775 9.016 -9.244 1.00 0.00 H new ATOM 442 N ILE A 31 0.178 7.066 -4.364 1.00 0.00 N ATOM 443 CA ILE A 31 -0.952 6.579 -3.574 1.00 0.00 C ATOM 444 C ILE A 31 -2.283 6.929 -4.242 1.00 0.00 C ATOM 445 O ILE A 31 -3.274 6.214 -4.093 1.00 0.00 O ATOM 446 CB ILE A 31 -0.915 7.112 -2.121 1.00 0.00 C ATOM 447 CG1 ILE A 31 -1.683 6.161 -1.203 1.00 0.00 C ATOM 448 CG2 ILE A 31 -1.479 8.526 -2.020 1.00 0.00 C ATOM 449 CD1 ILE A 31 -0.803 5.451 -0.199 1.00 0.00 C ATOM 0 H ILE A 31 0.903 7.535 -3.822 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.864 5.494 -3.528 1.00 0.00 H new ATOM 0 HB ILE A 31 0.127 7.158 -1.805 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.449 6.723 -0.669 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.199 5.418 -1.812 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.435 8.862 -0.984 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.891 9.198 -2.645 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.515 8.529 -2.359 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.414 4.793 0.419 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.053 4.861 -0.726 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.307 6.186 0.434 1.00 0.00 H new ATOM 461 N TYR A 32 -2.286 8.028 -4.990 1.00 0.00 N ATOM 462 CA TYR A 32 -3.478 8.462 -5.703 1.00 0.00 C ATOM 463 C TYR A 32 -3.975 7.367 -6.642 1.00 0.00 C ATOM 464 O TYR A 32 -5.141 7.358 -7.040 1.00 0.00 O ATOM 465 CB TYR A 32 -3.186 9.736 -6.496 1.00 0.00 C ATOM 466 CG TYR A 32 -3.407 11.007 -5.706 1.00 0.00 C ATOM 467 CD1 TYR A 32 -2.676 11.268 -4.554 1.00 0.00 C ATOM 468 CD2 TYR A 32 -4.348 11.944 -6.113 1.00 0.00 C ATOM 469 CE1 TYR A 32 -2.877 12.429 -3.830 1.00 0.00 C ATOM 470 CE2 TYR A 32 -4.556 13.106 -5.395 1.00 0.00 C ATOM 471 CZ TYR A 32 -3.817 13.345 -4.254 1.00 0.00 C ATOM 472 OH TYR A 32 -4.020 14.500 -3.536 1.00 0.00 O ATOM 0 H TYR A 32 -1.475 8.633 -5.117 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.257 8.670 -4.970 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.153 9.709 -6.843 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.820 9.755 -7.383 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.939 10.553 -4.219 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.927 11.761 -7.006 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.300 12.618 -2.936 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.293 13.823 -5.725 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.715 15.037 -3.970 1.00 0.00 H new ATOM 482 N HIS A 33 -3.084 6.441 -6.996 1.00 0.00 N ATOM 483 CA HIS A 33 -3.438 5.338 -7.880 1.00 0.00 C ATOM 484 C HIS A 33 -4.074 4.200 -7.090 1.00 0.00 C ATOM 485 O HIS A 33 -4.925 3.473 -7.601 1.00 0.00 O ATOM 486 CB HIS A 33 -2.197 4.831 -8.617 1.00 0.00 C ATOM 487 CG HIS A 33 -2.138 5.253 -10.052 1.00 0.00 C ATOM 488 ND1 HIS A 33 -0.990 5.174 -10.812 1.00 0.00 N ATOM 489 CD2 HIS A 33 -3.093 5.761 -10.866 1.00 0.00 C ATOM 490 CE1 HIS A 33 -1.241 5.616 -12.032 1.00 0.00 C ATOM 491 NE2 HIS A 33 -2.509 5.977 -12.090 1.00 0.00 N ATOM 0 H HIS A 33 -2.113 6.435 -6.683 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.161 5.702 -8.610 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.306 5.193 -8.104 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.174 3.742 -8.566 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -0.088 4.828 -10.484 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.121 5.959 -10.602 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.530 5.672 -12.843 1.00 0.00 H new ATOM 500 N LEU A 34 -3.653 4.055 -5.839 1.00 0.00 N ATOM 501 CA LEU A 34 -4.185 3.016 -4.966 1.00 0.00 C ATOM 502 C LEU A 34 -5.199 3.595 -3.989 1.00 0.00 C ATOM 503 O LEU A 34 -5.414 3.059 -2.903 1.00 0.00 O ATOM 504 CB LEU A 34 -3.049 2.356 -4.198 1.00 0.00 C ATOM 505 CG LEU A 34 -1.946 3.314 -3.742 1.00 0.00 C ATOM 506 CD1 LEU A 34 -1.305 2.819 -2.456 1.00 0.00 C ATOM 507 CD2 LEU A 34 -0.902 3.480 -4.835 1.00 0.00 C ATOM 0 H LEU A 34 -2.943 4.646 -5.406 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.688 2.272 -5.584 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.463 1.856 -3.322 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.604 1.584 -4.826 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.394 4.288 -3.545 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.523 3.514 -2.148 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.061 2.754 -1.674 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.870 1.834 -2.622 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.125 4.164 -4.495 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.458 2.511 -5.064 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.374 3.884 -5.731 1.00 0.00 H new ATOM 519 N GLN A 35 -5.806 4.701 -4.386 1.00 0.00 N ATOM 520 CA GLN A 35 -6.788 5.388 -3.558 1.00 0.00 C ATOM 521 C GLN A 35 -8.052 4.569 -3.396 1.00 0.00 C ATOM 522 O GLN A 35 -8.655 4.522 -2.324 1.00 0.00 O ATOM 523 CB GLN A 35 -7.153 6.720 -4.207 1.00 0.00 C ATOM 524 CG GLN A 35 -6.307 7.881 -3.735 1.00 0.00 C ATOM 525 CD GLN A 35 -6.966 8.680 -2.625 1.00 0.00 C ATOM 526 OE1 GLN A 35 -8.105 9.125 -2.758 1.00 0.00 O ATOM 527 NE2 GLN A 35 -6.244 8.881 -1.524 1.00 0.00 N ATOM 0 H GLN A 35 -5.634 5.148 -5.287 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.345 5.543 -2.574 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.053 6.626 -5.288 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.201 6.939 -4.001 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -5.346 7.505 -3.384 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -6.102 8.541 -4.578 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -5.303 8.494 -1.454 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -6.632 9.422 -0.751 1.00 0.00 H new ATOM 536 N ASN A 36 -8.479 3.994 -4.499 1.00 0.00 N ATOM 537 CA ASN A 36 -9.713 3.223 -4.544 1.00 0.00 C ATOM 538 C ASN A 36 -9.436 1.729 -4.562 1.00 0.00 C ATOM 539 O ASN A 36 -10.292 0.921 -4.199 1.00 0.00 O ATOM 540 CB ASN A 36 -10.529 3.623 -5.771 1.00 0.00 C ATOM 541 CG ASN A 36 -9.668 3.912 -6.980 1.00 0.00 C ATOM 542 OD1 ASN A 36 -9.104 5.110 -7.000 1.00 0.00 O flip ATOM 543 ND2 ASN A 36 -9.505 3.075 -7.867 1.00 0.00 N flip ATOM 0 H ASN A 36 -7.986 4.044 -5.390 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.283 3.443 -3.641 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -11.229 2.823 -6.012 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -11.123 4.506 -5.534 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -9.964 2.166 -7.801 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.911 3.290 -8.668 1.00 0.00 H new ATOM 550 N LEU A 37 -8.229 1.367 -4.970 1.00 0.00 N ATOM 551 CA LEU A 37 -7.827 -0.035 -5.031 1.00 0.00 C ATOM 552 C LEU A 37 -8.218 -0.776 -3.753 1.00 0.00 C ATOM 553 O LEU A 37 -8.191 -0.209 -2.660 1.00 0.00 O ATOM 554 CB LEU A 37 -6.319 -0.147 -5.259 1.00 0.00 C ATOM 555 CG LEU A 37 -5.914 -0.909 -6.522 1.00 0.00 C ATOM 556 CD1 LEU A 37 -4.641 -0.321 -7.111 1.00 0.00 C ATOM 557 CD2 LEU A 37 -5.730 -2.389 -6.218 1.00 0.00 C ATOM 0 H LEU A 37 -7.507 2.025 -5.265 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.350 -0.497 -5.869 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.898 0.857 -5.307 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.871 -0.639 -4.396 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.712 -0.808 -7.257 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.366 -0.874 -8.009 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.808 0.725 -7.366 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.835 -0.392 -6.380 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.442 -2.914 -7.129 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.950 -2.512 -5.466 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -6.666 -2.802 -5.841 1.00 0.00 H new ATOM 569 N THR A 38 -8.588 -2.042 -3.902 1.00 0.00 N ATOM 570 CA THR A 38 -8.998 -2.860 -2.767 1.00 0.00 C ATOM 571 C THR A 38 -8.358 -4.235 -2.824 1.00 0.00 C ATOM 572 O THR A 38 -7.655 -4.567 -3.777 1.00 0.00 O ATOM 573 CB THR A 38 -10.516 -3.026 -2.759 1.00 0.00 C ATOM 574 OG1 THR A 38 -11.129 -2.094 -3.632 1.00 0.00 O ATOM 575 CG2 THR A 38 -11.127 -2.849 -1.389 1.00 0.00 C ATOM 0 H THR A 38 -8.613 -2.526 -4.800 1.00 0.00 H new ATOM 0 HA THR A 38 -8.672 -2.352 -1.859 1.00 0.00 H new ATOM 0 HB THR A 38 -10.697 -4.049 -3.089 1.00 0.00 H new ATOM 0 HG1 THR A 38 -12.101 -2.218 -3.613 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.207 -2.979 -1.453 1.00 0.00 H new ATOM 0 HG22 THR A 38 -10.712 -3.591 -0.707 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.904 -1.849 -1.017 1.00 0.00 H new ATOM 583 N ILE A 39 -8.647 -5.049 -1.818 1.00 0.00 N ATOM 584 CA ILE A 39 -8.157 -6.413 -1.793 1.00 0.00 C ATOM 585 C ILE A 39 -8.663 -7.153 -3.021 1.00 0.00 C ATOM 586 O ILE A 39 -7.979 -8.013 -3.578 1.00 0.00 O ATOM 587 CB ILE A 39 -8.610 -7.154 -0.522 1.00 0.00 C ATOM 588 CG1 ILE A 39 -7.894 -8.500 -0.411 1.00 0.00 C ATOM 589 CG2 ILE A 39 -10.121 -7.346 -0.517 1.00 0.00 C ATOM 590 CD1 ILE A 39 -6.386 -8.382 -0.396 1.00 0.00 C ATOM 0 H ILE A 39 -9.216 -4.787 -1.013 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.067 -6.382 -1.794 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.345 -6.547 0.344 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -8.220 -9.002 0.500 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.193 -9.132 -1.248 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -10.418 -7.872 0.390 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -10.611 -6.373 -0.550 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.416 -7.931 -1.388 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.944 -9.375 -0.315 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.049 -7.909 -1.318 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.077 -7.777 0.456 1.00 0.00 H new ATOM 602 N GLU A 40 -9.863 -6.779 -3.449 1.00 0.00 N ATOM 603 CA GLU A 40 -10.481 -7.370 -4.625 1.00 0.00 C ATOM 604 C GLU A 40 -9.573 -7.227 -5.840 1.00 0.00 C ATOM 605 O GLU A 40 -9.338 -8.189 -6.571 1.00 0.00 O ATOM 606 CB GLU A 40 -11.832 -6.706 -4.903 1.00 0.00 C ATOM 607 CG GLU A 40 -12.776 -6.728 -3.712 1.00 0.00 C ATOM 608 CD GLU A 40 -14.101 -7.392 -4.032 1.00 0.00 C ATOM 609 OE1 GLU A 40 -14.086 -8.533 -4.539 1.00 0.00 O ATOM 610 OE2 GLU A 40 -15.153 -6.769 -3.777 1.00 0.00 O ATOM 0 H GLU A 40 -10.429 -6.063 -2.994 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.638 -8.431 -4.432 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -11.664 -5.672 -5.204 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.309 -7.210 -5.744 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -12.300 -7.255 -2.885 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -12.957 -5.707 -3.377 1.00 0.00 H new ATOM 617 N ASP A 41 -9.063 -6.017 -6.047 1.00 0.00 N ATOM 618 CA ASP A 41 -8.170 -5.744 -7.167 1.00 0.00 C ATOM 619 C ASP A 41 -6.750 -6.200 -6.850 1.00 0.00 C ATOM 620 O ASP A 41 -5.969 -6.510 -7.749 1.00 0.00 O ATOM 621 CB ASP A 41 -8.178 -4.251 -7.500 1.00 0.00 C ATOM 622 CG ASP A 41 -9.268 -3.885 -8.488 1.00 0.00 C ATOM 623 OD1 ASP A 41 -9.479 -4.652 -9.451 1.00 0.00 O ATOM 624 OD2 ASP A 41 -9.912 -2.832 -8.299 1.00 0.00 O ATOM 0 H ASP A 41 -9.253 -5.210 -5.453 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.528 -6.303 -8.032 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.315 -3.678 -6.583 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -7.209 -3.968 -7.911 1.00 0.00 H new ATOM 629 N LEU A 42 -6.424 -6.240 -5.563 1.00 0.00 N ATOM 630 CA LEU A 42 -5.101 -6.662 -5.121 1.00 0.00 C ATOM 631 C LEU A 42 -4.776 -8.047 -5.667 1.00 0.00 C ATOM 632 O LEU A 42 -3.707 -8.269 -6.236 1.00 0.00 O ATOM 633 CB LEU A 42 -5.033 -6.678 -3.586 1.00 0.00 C ATOM 634 CG LEU A 42 -4.806 -5.324 -2.876 1.00 0.00 C ATOM 635 CD1 LEU A 42 -3.449 -5.315 -2.193 1.00 0.00 C ATOM 636 CD2 LEU A 42 -4.928 -4.131 -3.822 1.00 0.00 C ATOM 0 H LEU A 42 -7.059 -5.985 -4.807 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.367 -5.951 -5.502 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.963 -7.105 -3.211 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.230 -7.354 -3.290 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.595 -5.219 -2.131 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.298 -4.357 -1.696 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.407 -6.117 -1.456 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.666 -5.465 -2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.759 -3.208 -3.267 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.186 -4.219 -4.616 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.926 -4.114 -4.259 1.00 0.00 H new ATOM 648 N GLY A 43 -5.713 -8.975 -5.495 1.00 0.00 N ATOM 649 CA GLY A 43 -5.521 -10.324 -5.989 1.00 0.00 C ATOM 650 C GLY A 43 -5.533 -10.402 -7.506 1.00 0.00 C ATOM 651 O GLY A 43 -5.223 -11.446 -8.080 1.00 0.00 O ATOM 0 H GLY A 43 -6.602 -8.815 -5.022 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.572 -10.711 -5.617 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.305 -10.967 -5.590 1.00 0.00 H new ATOM 655 N ALA A 44 -5.898 -9.299 -8.160 1.00 0.00 N ATOM 656 CA ALA A 44 -5.931 -9.255 -9.616 1.00 0.00 C ATOM 657 C ALA A 44 -4.521 -9.128 -10.176 1.00 0.00 C ATOM 658 O ALA A 44 -4.148 -9.823 -11.122 1.00 0.00 O ATOM 659 CB ALA A 44 -6.804 -8.106 -10.096 1.00 0.00 C ATOM 0 H ALA A 44 -6.173 -8.429 -7.704 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.363 -10.187 -9.980 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.816 -8.089 -11.186 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -7.820 -8.240 -9.724 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.403 -7.164 -9.723 1.00 0.00 H new ATOM 665 N LEU A 45 -3.730 -8.257 -9.558 1.00 0.00 N ATOM 666 CA LEU A 45 -2.349 -8.043 -9.960 1.00 0.00 C ATOM 667 C LEU A 45 -1.617 -9.359 -10.180 1.00 0.00 C ATOM 668 O LEU A 45 -0.671 -9.431 -10.961 1.00 0.00 O ATOM 669 CB LEU A 45 -1.640 -7.240 -8.880 1.00 0.00 C ATOM 670 CG LEU A 45 -1.867 -5.732 -8.953 1.00 0.00 C ATOM 671 CD1 LEU A 45 -3.354 -5.415 -8.918 1.00 0.00 C ATOM 672 CD2 LEU A 45 -1.145 -5.032 -7.815 1.00 0.00 C ATOM 0 H LEU A 45 -4.028 -7.684 -8.769 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.346 -7.500 -10.905 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.971 -7.597 -7.905 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.570 -7.436 -8.944 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.460 -5.366 -9.896 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.497 -4.336 -8.971 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.847 -5.889 -9.767 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.785 -5.793 -7.991 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.317 -3.958 -7.881 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.523 -5.402 -6.862 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.076 -5.233 -7.884 1.00 0.00 H new ATOM 684 N LYS A 46 -2.071 -10.388 -9.474 1.00 0.00 N ATOM 685 CA LYS A 46 -1.469 -11.722 -9.519 1.00 0.00 C ATOM 686 C LYS A 46 -0.315 -11.841 -8.529 1.00 0.00 C ATOM 687 O LYS A 46 0.527 -12.731 -8.643 1.00 0.00 O ATOM 688 CB LYS A 46 -0.979 -12.090 -10.916 1.00 0.00 C ATOM 689 CG LYS A 46 -0.544 -13.534 -10.997 1.00 0.00 C ATOM 690 CD LYS A 46 -0.624 -14.070 -12.419 1.00 0.00 C ATOM 691 CE LYS A 46 -1.844 -14.953 -12.614 1.00 0.00 C ATOM 692 NZ LYS A 46 -1.605 -16.345 -12.141 1.00 0.00 N ATOM 0 H LYS A 46 -2.874 -10.323 -8.848 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.257 -12.421 -9.240 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.774 -11.909 -11.639 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.145 -11.444 -11.191 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.478 -13.627 -10.631 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.172 -14.140 -10.344 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.661 -13.237 -13.121 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.278 -14.639 -12.646 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.690 -14.527 -12.075 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.115 -14.970 -13.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.462 -16.915 -12.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.814 -16.761 -12.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.372 -16.332 -11.128 1.00 0.00 H new ATOM 706 N ILE A 47 -0.297 -10.947 -7.556 1.00 0.00 N ATOM 707 CA ILE A 47 0.734 -10.947 -6.525 1.00 0.00 C ATOM 708 C ILE A 47 0.452 -12.024 -5.480 1.00 0.00 C ATOM 709 O ILE A 47 -0.694 -12.217 -5.075 1.00 0.00 O ATOM 710 CB ILE A 47 0.828 -9.577 -5.819 1.00 0.00 C ATOM 711 CG1 ILE A 47 0.610 -8.440 -6.818 1.00 0.00 C ATOM 712 CG2 ILE A 47 2.175 -9.425 -5.129 1.00 0.00 C ATOM 713 CD1 ILE A 47 1.508 -8.521 -8.032 1.00 0.00 C ATOM 0 H ILE A 47 -0.989 -10.205 -7.456 1.00 0.00 H new ATOM 0 HA ILE A 47 1.682 -11.155 -7.021 1.00 0.00 H new ATOM 0 HB ILE A 47 0.044 -9.527 -5.064 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.430 -8.449 -7.144 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.778 -7.488 -6.315 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.224 -8.454 -4.637 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.295 -10.214 -4.387 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.973 -9.498 -5.868 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.298 -7.683 -8.697 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.551 -8.482 -7.717 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.324 -9.457 -8.559 1.00 0.00 H new ATOM 725 N PRO A 48 1.493 -12.746 -5.031 1.00 0.00 N ATOM 726 CA PRO A 48 1.344 -13.802 -4.029 1.00 0.00 C ATOM 727 C PRO A 48 0.378 -13.413 -2.914 1.00 0.00 C ATOM 728 O PRO A 48 0.244 -12.236 -2.578 1.00 0.00 O ATOM 729 CB PRO A 48 2.762 -13.954 -3.487 1.00 0.00 C ATOM 730 CG PRO A 48 3.636 -13.625 -4.649 1.00 0.00 C ATOM 731 CD PRO A 48 2.898 -12.585 -5.454 1.00 0.00 C ATOM 0 HA PRO A 48 0.928 -14.718 -4.448 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.942 -13.280 -2.650 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.944 -14.966 -3.126 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.601 -13.245 -4.314 1.00 0.00 H new ATOM 0 HG3 PRO A 48 3.834 -14.513 -5.250 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.267 -11.581 -5.244 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.015 -12.750 -6.525 1.00 0.00 H new ATOM 739 N GLU A 49 -0.300 -14.407 -2.350 1.00 0.00 N ATOM 740 CA GLU A 49 -1.260 -14.166 -1.278 1.00 0.00 C ATOM 741 C GLU A 49 -0.581 -14.211 0.086 1.00 0.00 C ATOM 742 O GLU A 49 -1.071 -14.855 1.014 1.00 0.00 O ATOM 743 CB GLU A 49 -2.386 -15.202 -1.333 1.00 0.00 C ATOM 744 CG GLU A 49 -3.531 -14.905 -0.377 1.00 0.00 C ATOM 745 CD GLU A 49 -4.787 -15.686 -0.709 1.00 0.00 C ATOM 746 OE1 GLU A 49 -5.613 -15.176 -1.494 1.00 0.00 O ATOM 747 OE2 GLU A 49 -4.944 -16.808 -0.184 1.00 0.00 O ATOM 0 H GLU A 49 -0.203 -15.387 -2.617 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.680 -13.170 -1.420 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.775 -15.250 -2.350 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.976 -16.185 -1.102 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.220 -15.141 0.641 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.754 -13.838 -0.403 1.00 0.00 H new ATOM 754 N GLN A 50 0.550 -13.522 0.203 1.00 0.00 N ATOM 755 CA GLN A 50 1.293 -13.482 1.457 1.00 0.00 C ATOM 756 C GLN A 50 0.748 -12.393 2.375 1.00 0.00 C ATOM 757 O GLN A 50 0.401 -12.656 3.527 1.00 0.00 O ATOM 758 CB GLN A 50 2.782 -13.240 1.189 1.00 0.00 C ATOM 759 CG GLN A 50 3.281 -13.862 -0.106 1.00 0.00 C ATOM 760 CD GLN A 50 4.545 -14.672 0.082 1.00 0.00 C ATOM 761 OE1 GLN A 50 5.407 -14.324 0.888 1.00 0.00 O ATOM 762 NE2 GLN A 50 4.659 -15.762 -0.664 1.00 0.00 N ATOM 0 H GLN A 50 0.971 -12.985 -0.555 1.00 0.00 H new ATOM 0 HA GLN A 50 1.173 -14.446 1.951 1.00 0.00 H new ATOM 0 HB2 GLN A 50 2.967 -12.166 1.160 1.00 0.00 H new ATOM 0 HB3 GLN A 50 3.361 -13.641 2.021 1.00 0.00 H new ATOM 0 HG2 GLN A 50 2.502 -14.503 -0.520 1.00 0.00 H new ATOM 0 HG3 GLN A 50 3.465 -13.073 -0.835 1.00 0.00 H new ATOM 0 HE21 GLN A 50 3.918 -16.011 -1.319 1.00 0.00 H new ATOM 0 HE22 GLN A 50 5.488 -16.351 -0.583 1.00 0.00 H new ATOM 771 N TYR A 51 0.672 -11.171 1.856 1.00 0.00 N ATOM 772 CA TYR A 51 0.177 -10.041 2.632 1.00 0.00 C ATOM 773 C TYR A 51 -0.769 -9.178 1.802 1.00 0.00 C ATOM 774 O TYR A 51 -0.839 -7.963 1.988 1.00 0.00 O ATOM 775 CB TYR A 51 1.344 -9.187 3.143 1.00 0.00 C ATOM 776 CG TYR A 51 2.586 -9.246 2.277 1.00 0.00 C ATOM 777 CD1 TYR A 51 2.512 -9.034 0.906 1.00 0.00 C ATOM 778 CD2 TYR A 51 3.831 -9.515 2.834 1.00 0.00 C ATOM 779 CE1 TYR A 51 3.643 -9.088 0.114 1.00 0.00 C ATOM 780 CE2 TYR A 51 4.966 -9.570 2.048 1.00 0.00 C ATOM 781 CZ TYR A 51 4.867 -9.357 0.690 1.00 0.00 C ATOM 782 OH TYR A 51 5.996 -9.410 -0.096 1.00 0.00 O ATOM 0 H TYR A 51 0.947 -10.939 0.902 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.374 -10.439 3.484 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.015 -8.150 3.216 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.602 -9.512 4.151 1.00 0.00 H new ATOM 0 HD1 TYR A 51 1.555 -8.824 0.452 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.912 -9.684 3.898 1.00 0.00 H new ATOM 0 HE1 TYR A 51 3.569 -8.920 -0.950 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.926 -9.779 2.496 1.00 0.00 H new ATOM 0 HH TYR A 51 6.775 -9.609 0.464 1.00 0.00 H new ATOM 792 N ARG A 52 -1.496 -9.812 0.886 1.00 0.00 N ATOM 793 CA ARG A 52 -2.443 -9.097 0.037 1.00 0.00 C ATOM 794 C ARG A 52 -3.435 -8.304 0.882 1.00 0.00 C ATOM 795 O ARG A 52 -3.670 -7.121 0.635 1.00 0.00 O ATOM 796 CB ARG A 52 -3.193 -10.081 -0.866 1.00 0.00 C ATOM 797 CG ARG A 52 -3.309 -9.621 -2.311 1.00 0.00 C ATOM 798 CD ARG A 52 -3.259 -10.794 -3.276 1.00 0.00 C ATOM 799 NE ARG A 52 -4.457 -11.623 -3.190 1.00 0.00 N ATOM 800 CZ ARG A 52 -4.656 -12.708 -3.931 1.00 0.00 C ATOM 801 NH1 ARG A 52 -3.739 -13.089 -4.809 1.00 0.00 N ATOM 802 NH2 ARG A 52 -5.772 -13.410 -3.796 1.00 0.00 N ATOM 0 H ARG A 52 -1.448 -10.816 0.713 1.00 0.00 H new ATOM 0 HA ARG A 52 -1.884 -8.399 -0.586 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.683 -11.044 -0.841 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -4.193 -10.239 -0.463 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.244 -9.077 -2.447 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -2.500 -8.927 -2.539 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -3.148 -10.421 -4.294 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -2.381 -11.403 -3.062 1.00 0.00 H new ATOM 0 HE ARG A 52 -5.182 -11.355 -2.524 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -2.880 -12.549 -4.916 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -3.892 -13.922 -5.378 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -6.480 -13.118 -3.122 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -5.923 -14.243 -4.366 1.00 0.00 H new ATOM 816 N MET A 53 -4.007 -8.962 1.885 1.00 0.00 N ATOM 817 CA MET A 53 -4.967 -8.317 2.772 1.00 0.00 C ATOM 818 C MET A 53 -4.328 -7.137 3.496 1.00 0.00 C ATOM 819 O MET A 53 -4.914 -6.058 3.583 1.00 0.00 O ATOM 820 CB MET A 53 -5.512 -9.321 3.790 1.00 0.00 C ATOM 821 CG MET A 53 -6.221 -10.507 3.156 1.00 0.00 C ATOM 822 SD MET A 53 -7.865 -10.782 3.844 1.00 0.00 S ATOM 823 CE MET A 53 -8.700 -11.519 2.441 1.00 0.00 C ATOM 0 H MET A 53 -3.822 -9.941 2.103 1.00 0.00 H new ATOM 0 HA MET A 53 -5.792 -7.946 2.164 1.00 0.00 H new ATOM 0 HB2 MET A 53 -4.689 -9.686 4.404 1.00 0.00 H new ATOM 0 HB3 MET A 53 -6.205 -8.809 4.458 1.00 0.00 H new ATOM 0 HG2 MET A 53 -6.304 -10.344 2.081 1.00 0.00 H new ATOM 0 HG3 MET A 53 -5.618 -11.404 3.297 1.00 0.00 H new ATOM 0 HE1 MET A 53 -9.517 -12.148 2.793 1.00 0.00 H new ATOM 0 HE2 MET A 53 -9.098 -10.732 1.800 1.00 0.00 H new ATOM 0 HE3 MET A 53 -7.993 -12.126 1.875 1.00 0.00 H new ATOM 833 N THR A 54 -3.119 -7.348 4.009 1.00 0.00 N ATOM 834 CA THR A 54 -2.398 -6.294 4.714 1.00 0.00 C ATOM 835 C THR A 54 -2.337 -5.029 3.867 1.00 0.00 C ATOM 836 O THR A 54 -2.594 -3.928 4.355 1.00 0.00 O ATOM 837 CB THR A 54 -0.982 -6.754 5.061 1.00 0.00 C ATOM 838 OG1 THR A 54 -1.017 -7.867 5.937 1.00 0.00 O ATOM 839 CG2 THR A 54 -0.146 -5.677 5.718 1.00 0.00 C ATOM 0 H THR A 54 -2.620 -8.236 3.950 1.00 0.00 H new ATOM 0 HA THR A 54 -2.934 -6.074 5.637 1.00 0.00 H new ATOM 0 HB THR A 54 -0.522 -7.016 4.108 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.102 -8.148 6.146 1.00 0.00 H new ATOM 0 HG21 THR A 54 0.847 -6.070 5.938 1.00 0.00 H new ATOM 0 HG22 THR A 54 -0.058 -4.824 5.045 1.00 0.00 H new ATOM 0 HG23 THR A 54 -0.624 -5.360 6.645 1.00 0.00 H new ATOM 847 N ILE A 55 -2.004 -5.197 2.592 1.00 0.00 N ATOM 848 CA ILE A 55 -1.918 -4.070 1.675 1.00 0.00 C ATOM 849 C ILE A 55 -3.268 -3.372 1.548 1.00 0.00 C ATOM 850 O ILE A 55 -3.343 -2.143 1.551 1.00 0.00 O ATOM 851 CB ILE A 55 -1.439 -4.506 0.277 1.00 0.00 C ATOM 852 CG1 ILE A 55 -0.086 -5.212 0.372 1.00 0.00 C ATOM 853 CG2 ILE A 55 -1.346 -3.301 -0.647 1.00 0.00 C ATOM 854 CD1 ILE A 55 0.136 -6.240 -0.716 1.00 0.00 C ATOM 0 H ILE A 55 -1.790 -6.102 2.172 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.186 -3.378 2.091 1.00 0.00 H new ATOM 0 HB ILE A 55 -2.164 -5.207 -0.137 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.708 -4.467 0.324 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -0.007 -5.700 1.343 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -1.006 -3.623 -1.632 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -2.327 -2.834 -0.736 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.638 -2.581 -0.236 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.115 -6.701 -0.587 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -0.637 -7.006 -0.656 1.00 0.00 H new ATOM 0 HD13 ILE A 55 0.090 -5.754 -1.691 1.00 0.00 H new ATOM 866 N TRP A 56 -4.332 -4.161 1.440 1.00 0.00 N ATOM 867 CA TRP A 56 -5.677 -3.614 1.334 1.00 0.00 C ATOM 868 C TRP A 56 -6.003 -2.771 2.564 1.00 0.00 C ATOM 869 O TRP A 56 -6.426 -1.621 2.449 1.00 0.00 O ATOM 870 CB TRP A 56 -6.686 -4.756 1.169 1.00 0.00 C ATOM 871 CG TRP A 56 -8.109 -4.355 1.393 1.00 0.00 C ATOM 872 CD1 TRP A 56 -8.723 -3.220 0.954 1.00 0.00 C ATOM 873 CD2 TRP A 56 -9.095 -5.089 2.121 1.00 0.00 C ATOM 874 NE1 TRP A 56 -10.035 -3.208 1.362 1.00 0.00 N ATOM 875 CE2 TRP A 56 -10.286 -4.345 2.076 1.00 0.00 C ATOM 876 CE3 TRP A 56 -9.085 -6.309 2.797 1.00 0.00 C ATOM 877 CZ2 TRP A 56 -11.456 -4.775 2.686 1.00 0.00 C ATOM 878 CZ3 TRP A 56 -10.250 -6.741 3.406 1.00 0.00 C ATOM 879 CH2 TRP A 56 -11.422 -5.973 3.347 1.00 0.00 C ATOM 0 H TRP A 56 -4.288 -5.180 1.424 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.736 -2.968 0.458 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -6.590 -5.168 0.164 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -6.431 -5.554 1.866 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -8.248 -2.444 0.371 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -10.711 -2.470 1.164 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -8.185 -6.905 2.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -12.360 -4.186 2.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -10.257 -7.683 3.934 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -12.316 -6.334 3.833 1.00 0.00 H new ATOM 890 N ARG A 57 -5.772 -3.344 3.741 1.00 0.00 N ATOM 891 CA ARG A 57 -6.016 -2.645 5.000 1.00 0.00 C ATOM 892 C ARG A 57 -5.427 -1.240 4.960 1.00 0.00 C ATOM 893 O ARG A 57 -6.137 -0.250 5.141 1.00 0.00 O ATOM 894 CB ARG A 57 -5.416 -3.430 6.168 1.00 0.00 C ATOM 895 CG ARG A 57 -5.762 -4.911 6.147 1.00 0.00 C ATOM 896 CD ARG A 57 -6.415 -5.349 7.448 1.00 0.00 C ATOM 897 NE ARG A 57 -5.441 -5.511 8.523 1.00 0.00 N ATOM 898 CZ ARG A 57 -5.717 -6.095 9.683 1.00 0.00 C ATOM 899 NH1 ARG A 57 -6.933 -6.570 9.917 1.00 0.00 N ATOM 900 NH2 ARG A 57 -4.778 -6.206 10.612 1.00 0.00 N ATOM 0 H ARG A 57 -5.415 -4.293 3.850 1.00 0.00 H new ATOM 0 HA ARG A 57 -7.094 -2.565 5.142 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -4.332 -3.318 6.151 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -5.767 -2.997 7.105 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.434 -5.117 5.314 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -4.857 -5.495 5.978 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -7.162 -4.613 7.744 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -6.941 -6.291 7.290 1.00 0.00 H new ATOM 0 HE ARG A 57 -4.496 -5.156 8.375 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -7.659 -6.487 9.205 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -7.143 -7.018 10.809 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -3.841 -5.842 10.436 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -4.992 -6.655 11.502 1.00 0.00 H new ATOM 914 N GLY A 58 -4.130 -1.161 4.696 1.00 0.00 N ATOM 915 CA GLY A 58 -3.474 0.127 4.596 1.00 0.00 C ATOM 916 C GLY A 58 -4.175 1.036 3.609 1.00 0.00 C ATOM 917 O GLY A 58 -4.372 2.221 3.875 1.00 0.00 O ATOM 0 H GLY A 58 -3.521 -1.966 4.549 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -3.453 0.602 5.577 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -2.438 -0.015 4.288 1.00 0.00 H new ATOM 921 N LEU A 59 -4.574 0.471 2.473 1.00 0.00 N ATOM 922 CA LEU A 59 -5.290 1.227 1.455 1.00 0.00 C ATOM 923 C LEU A 59 -6.643 1.676 1.987 1.00 0.00 C ATOM 924 O LEU A 59 -7.157 2.721 1.602 1.00 0.00 O ATOM 925 CB LEU A 59 -5.472 0.385 0.192 1.00 0.00 C ATOM 926 CG LEU A 59 -4.564 0.774 -0.976 1.00 0.00 C ATOM 927 CD1 LEU A 59 -3.102 0.653 -0.575 1.00 0.00 C ATOM 928 CD2 LEU A 59 -4.860 -0.089 -2.192 1.00 0.00 C ATOM 0 H LEU A 59 -4.413 -0.508 2.236 1.00 0.00 H new ATOM 0 HA LEU A 59 -4.702 2.109 1.202 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.292 -0.661 0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.510 0.462 -0.132 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.763 1.813 -1.238 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.469 0.933 -1.417 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.900 1.315 0.267 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -2.888 -0.376 -0.287 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -4.205 0.202 -3.013 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -4.689 -1.137 -1.945 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -5.899 0.048 -2.491 1.00 0.00 H new ATOM 940 N GLN A 60 -7.209 0.885 2.889 1.00 0.00 N ATOM 941 CA GLN A 60 -8.479 1.230 3.509 1.00 0.00 C ATOM 942 C GLN A 60 -8.303 2.395 4.484 1.00 0.00 C ATOM 943 O GLN A 60 -9.272 3.054 4.858 1.00 0.00 O ATOM 944 CB GLN A 60 -9.056 0.014 4.235 1.00 0.00 C ATOM 945 CG GLN A 60 -9.488 -1.098 3.296 1.00 0.00 C ATOM 946 CD GLN A 60 -10.375 -2.114 3.982 1.00 0.00 C ATOM 947 OE1 GLN A 60 -9.761 -3.155 4.526 1.00 0.00 O flip ATOM 948 NE2 GLN A 60 -11.595 -1.956 4.039 1.00 0.00 N flip ATOM 0 H GLN A 60 -6.809 0.002 3.206 1.00 0.00 H new ATOM 0 HA GLN A 60 -9.174 1.538 2.728 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.310 -0.375 4.928 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.912 0.329 4.832 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -10.020 -0.668 2.447 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -8.605 -1.599 2.898 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -12.024 -1.139 3.605 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -12.176 -2.642 4.520 1.00 0.00 H new ATOM 957 N ASP A 61 -7.055 2.655 4.878 1.00 0.00 N ATOM 958 CA ASP A 61 -6.750 3.744 5.796 1.00 0.00 C ATOM 959 C ASP A 61 -6.625 5.068 5.046 1.00 0.00 C ATOM 960 O ASP A 61 -6.871 6.136 5.606 1.00 0.00 O ATOM 961 CB ASP A 61 -5.451 3.446 6.549 1.00 0.00 C ATOM 962 CG ASP A 61 -5.595 3.628 8.047 1.00 0.00 C ATOM 963 OD1 ASP A 61 -6.654 4.125 8.486 1.00 0.00 O ATOM 964 OD2 ASP A 61 -4.647 3.278 8.782 1.00 0.00 O ATOM 0 H ASP A 61 -6.240 2.123 4.573 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.569 3.829 6.511 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.139 2.423 6.339 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -4.662 4.102 6.180 1.00 0.00 H new