USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 474 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 61 GLN : amide:sc= -1.73 K(o=-15,f=-12) USER MOD Set 1.2: A 64 HIS : no HD1:sc= -13.1! C(o=-15!,f=-15!) USER MOD Set 2.1: A 27 ASN : amide:sc= -5.47! K(o=-5.5!,f=-3.1) USER MOD Set 2.2: A 38 LYS NZ :NH3+ -159:sc=-0.00676 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= -1.26 USER MOD Single : A 13 MET CE :methyl 171:sc= -2.12! (180deg=-2.35!) USER MOD Single : A 17 ASN : amide:sc= -1.14 X(o=-1.1,f=-0.76) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.532 USER MOD Single : A 24 LYS NZ :NH3+ -151:sc= -0.363 (180deg=-0.926) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 170:sc= -1.88! USER MOD Single : A 37 LYS NZ :NH3+ 150:sc= -0.226 (180deg=-0.935) USER MOD Single : A 42 MET CE :methyl -169:sc= -3.87! (180deg=-4.3!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 144:sc= -0.728 (180deg=-0.851) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -179:sc= 0.222 (180deg=0.222) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 -5.588 -6.417 14.582 1.00 0.00 N ATOM 108 CA ALA A 8 -5.660 -5.138 13.883 1.00 0.00 C ATOM 109 C ALA A 8 -4.432 -4.865 13.022 1.00 0.00 C ATOM 110 O ALA A 8 -3.425 -5.571 13.096 1.00 0.00 O ATOM 111 CB ALA A 8 -5.887 -4.014 14.871 1.00 0.00 C ATOM 0 HA ALA A 8 -6.508 -5.192 13.201 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.939 -3.065 14.337 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.823 -4.182 15.404 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.063 -3.984 15.584 1.00 0.00 H new ATOM 117 N THR A 9 -4.555 -3.848 12.174 1.00 0.00 N ATOM 118 CA THR A 9 -3.504 -3.462 11.238 1.00 0.00 C ATOM 119 C THR A 9 -2.867 -2.118 11.605 1.00 0.00 C ATOM 120 O THR A 9 -3.571 -1.153 11.887 1.00 0.00 O ATOM 121 CB THR A 9 -4.124 -3.368 9.848 1.00 0.00 C ATOM 122 OG1 THR A 9 -5.337 -4.099 9.787 1.00 0.00 O ATOM 123 CG2 THR A 9 -3.231 -3.887 8.761 1.00 0.00 C ATOM 0 H THR A 9 -5.391 -3.266 12.117 1.00 0.00 H new ATOM 0 HA THR A 9 -2.714 -4.212 11.272 1.00 0.00 H new ATOM 0 HB THR A 9 -4.293 -2.304 9.683 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.719 -4.024 8.888 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.734 -3.790 7.799 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.305 -3.312 8.745 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.003 -4.937 8.947 1.00 0.00 H new ATOM 131 N THR A 10 -1.532 -2.054 11.593 1.00 0.00 N ATOM 132 CA THR A 10 -0.815 -0.826 11.918 1.00 0.00 C ATOM 133 C THR A 10 -1.101 0.247 10.894 1.00 0.00 C ATOM 134 O THR A 10 -1.429 -0.046 9.744 1.00 0.00 O ATOM 135 CB THR A 10 0.692 -1.086 11.993 1.00 0.00 C ATOM 136 OG1 THR A 10 0.984 -2.449 11.742 1.00 0.00 O ATOM 137 CG2 THR A 10 1.292 -0.730 13.336 1.00 0.00 C ATOM 0 H THR A 10 -0.928 -2.843 11.361 1.00 0.00 H new ATOM 0 HA THR A 10 -1.162 -0.481 12.892 1.00 0.00 H new ATOM 0 HB THR A 10 1.132 -0.443 11.231 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.952 -2.591 11.793 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.362 -0.938 13.323 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.130 0.329 13.538 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.816 -1.324 14.116 1.00 0.00 H new ATOM 145 N ALA A 11 -0.963 1.496 11.318 1.00 0.00 N ATOM 146 CA ALA A 11 -1.189 2.623 10.435 1.00 0.00 C ATOM 147 C ALA A 11 -0.511 2.353 9.109 1.00 0.00 C ATOM 148 O ALA A 11 -1.071 2.596 8.039 1.00 0.00 O ATOM 149 CB ALA A 11 -0.650 3.901 11.060 1.00 0.00 C ATOM 0 H ALA A 11 -0.695 1.750 12.269 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.259 2.752 10.274 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.827 4.739 10.385 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.157 4.085 12.007 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.421 3.797 11.236 1.00 0.00 H new ATOM 155 N PHE A 12 0.712 1.854 9.202 1.00 0.00 N ATOM 156 CA PHE A 12 1.517 1.543 8.029 1.00 0.00 C ATOM 157 C PHE A 12 0.978 0.340 7.276 1.00 0.00 C ATOM 158 O PHE A 12 1.121 0.239 6.060 1.00 0.00 O ATOM 159 CB PHE A 12 2.945 1.243 8.465 1.00 0.00 C ATOM 160 CG PHE A 12 3.956 1.423 7.370 1.00 0.00 C ATOM 161 CD1 PHE A 12 4.023 0.520 6.321 1.00 0.00 C ATOM 162 CD2 PHE A 12 4.839 2.490 7.389 1.00 0.00 C ATOM 163 CE1 PHE A 12 4.950 0.677 5.311 1.00 0.00 C ATOM 164 CE2 PHE A 12 5.770 2.653 6.380 1.00 0.00 C ATOM 165 CZ PHE A 12 5.826 1.744 5.341 1.00 0.00 C ATOM 0 H PHE A 12 1.174 1.653 10.089 1.00 0.00 H new ATOM 0 HA PHE A 12 1.484 2.407 7.365 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.206 1.893 9.300 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.997 0.218 8.831 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.341 -0.317 6.294 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.800 3.202 8.200 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.990 -0.033 4.498 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.453 3.490 6.404 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.554 1.868 4.553 1.00 0.00 H new ATOM 175 N MET A 13 0.386 -0.584 8.006 1.00 0.00 N ATOM 176 CA MET A 13 -0.137 -1.782 7.402 1.00 0.00 C ATOM 177 C MET A 13 -1.474 -1.500 6.762 1.00 0.00 C ATOM 178 O MET A 13 -1.634 -1.655 5.553 1.00 0.00 O ATOM 179 CB MET A 13 -0.264 -2.898 8.439 1.00 0.00 C ATOM 180 CG MET A 13 1.067 -3.514 8.836 1.00 0.00 C ATOM 181 SD MET A 13 1.345 -5.127 8.075 1.00 0.00 S ATOM 182 CE MET A 13 0.617 -4.871 6.459 1.00 0.00 C ATOM 0 H MET A 13 0.258 -0.524 9.016 1.00 0.00 H new ATOM 0 HA MET A 13 0.558 -2.113 6.630 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.751 -2.501 9.330 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.912 -3.679 8.042 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.874 -2.839 8.551 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.105 -3.617 9.920 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.850 -5.720 5.816 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.464 -4.777 6.558 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.022 -3.960 6.018 1.00 0.00 H new ATOM 192 N LEU A 14 -2.449 -1.118 7.573 1.00 0.00 N ATOM 193 CA LEU A 14 -3.781 -0.861 7.070 1.00 0.00 C ATOM 194 C LEU A 14 -3.769 0.050 5.851 1.00 0.00 C ATOM 195 O LEU A 14 -4.610 -0.091 4.962 1.00 0.00 O ATOM 196 CB LEU A 14 -4.698 -0.377 8.221 1.00 0.00 C ATOM 197 CG LEU A 14 -5.140 1.106 8.332 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.575 1.716 9.592 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.762 1.986 7.159 1.00 0.00 C ATOM 0 H LEU A 14 -2.339 -0.981 8.578 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.209 -1.793 6.702 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.607 -0.977 8.176 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.195 -0.629 9.155 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.229 1.071 8.346 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.889 2.757 9.664 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.941 1.166 10.459 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.487 1.666 9.564 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.117 3.001 7.336 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.678 1.995 7.046 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.219 1.596 6.249 1.00 0.00 H new ATOM 211 N TRP A 15 -2.809 0.968 5.789 1.00 0.00 N ATOM 212 CA TRP A 15 -2.721 1.864 4.648 1.00 0.00 C ATOM 213 C TRP A 15 -1.958 1.179 3.547 1.00 0.00 C ATOM 214 O TRP A 15 -2.352 1.221 2.383 1.00 0.00 O ATOM 215 CB TRP A 15 -2.034 3.187 4.999 1.00 0.00 C ATOM 216 CG TRP A 15 -1.211 3.730 3.865 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.586 4.669 2.946 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.124 3.345 3.519 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.562 4.892 2.053 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.499 4.086 2.382 1.00 0.00 C ATOM 221 CE3 TRP A 15 1.042 2.443 4.062 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.758 3.939 1.790 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.276 2.313 3.460 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.610 3.052 2.351 1.00 0.00 C ATOM 0 H TRP A 15 -2.094 1.108 6.503 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.736 2.100 4.328 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.789 3.921 5.279 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.394 3.040 5.869 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.546 5.164 2.923 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.588 5.549 1.274 1.00 0.00 H new ATOM 0 HE3 TRP A 15 0.791 1.859 4.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.038 4.512 0.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 2.994 1.617 3.868 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.588 2.920 1.912 1.00 0.00 H new ATOM 235 N LEU A 16 -0.882 0.510 3.926 1.00 0.00 N ATOM 236 CA LEU A 16 -0.103 -0.214 2.955 1.00 0.00 C ATOM 237 C LEU A 16 -0.921 -1.350 2.411 1.00 0.00 C ATOM 238 O LEU A 16 -0.555 -1.956 1.438 1.00 0.00 O ATOM 239 CB LEU A 16 1.179 -0.788 3.527 1.00 0.00 C ATOM 240 CG LEU A 16 2.001 -1.536 2.480 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.490 -0.563 1.430 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.167 -2.270 3.125 1.00 0.00 C ATOM 0 H LEU A 16 -0.538 0.457 4.885 1.00 0.00 H new ATOM 0 HA LEU A 16 0.168 0.500 2.177 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.779 0.019 3.947 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.937 -1.465 4.346 1.00 0.00 H new ATOM 0 HG LEU A 16 1.368 -2.284 2.003 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.077 -1.098 0.683 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.635 -0.088 0.948 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.111 0.199 1.901 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.736 -2.794 2.357 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.814 -1.553 3.630 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.787 -2.990 3.850 1.00 0.00 H new ATOM 254 N ASN A 17 -2.029 -1.638 3.054 1.00 0.00 N ATOM 255 CA ASN A 17 -2.901 -2.705 2.641 1.00 0.00 C ATOM 256 C ASN A 17 -3.708 -2.272 1.420 1.00 0.00 C ATOM 257 O ASN A 17 -3.668 -2.888 0.326 1.00 0.00 O ATOM 258 CB ASN A 17 -3.848 -2.992 3.823 1.00 0.00 C ATOM 259 CG ASN A 17 -3.913 -4.453 4.201 1.00 0.00 C ATOM 260 OD1 ASN A 17 -3.701 -5.338 3.372 1.00 0.00 O ATOM 261 ND2 ASN A 17 -4.212 -4.707 5.469 1.00 0.00 N ATOM 0 H ASN A 17 -2.349 -1.135 3.881 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.332 -3.595 2.372 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.522 -2.415 4.688 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.850 -2.646 3.568 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.275 -5.672 5.795 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.379 -3.938 6.118 1.00 0.00 H new ATOM 268 N ASP A 18 -4.348 -1.131 1.605 1.00 0.00 N ATOM 269 CA ASP A 18 -5.132 -0.512 0.568 1.00 0.00 C ATOM 270 C ASP A 18 -4.233 0.090 -0.482 1.00 0.00 C ATOM 271 O ASP A 18 -4.633 0.256 -1.634 1.00 0.00 O ATOM 272 CB ASP A 18 -6.053 0.559 1.156 1.00 0.00 C ATOM 273 CG ASP A 18 -7.457 0.489 0.590 1.00 0.00 C ATOM 274 OD1 ASP A 18 -8.162 -0.503 0.872 1.00 0.00 O ATOM 275 OD2 ASP A 18 -7.853 1.426 -0.135 1.00 0.00 O ATOM 0 H ASP A 18 -4.334 -0.612 2.483 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.749 -1.279 0.100 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.095 0.443 2.239 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.633 1.545 0.957 1.00 0.00 H new ATOM 280 N THR A 19 -3.009 0.416 -0.091 1.00 0.00 N ATOM 281 CA THR A 19 -2.056 0.993 -1.000 1.00 0.00 C ATOM 282 C THR A 19 -1.050 -0.047 -1.446 1.00 0.00 C ATOM 283 O THR A 19 -0.450 0.102 -2.493 1.00 0.00 O ATOM 284 CB THR A 19 -1.359 2.157 -0.316 1.00 0.00 C ATOM 285 OG1 THR A 19 -1.746 3.391 -0.891 1.00 0.00 O ATOM 286 CG2 THR A 19 0.152 2.089 -0.342 1.00 0.00 C ATOM 0 H THR A 19 -2.660 0.286 0.859 1.00 0.00 H new ATOM 0 HA THR A 19 -2.575 1.356 -1.887 1.00 0.00 H new ATOM 0 HB THR A 19 -1.677 2.085 0.724 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.285 4.124 -0.432 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.564 2.959 0.168 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.484 1.182 0.162 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.498 2.077 -1.376 1.00 0.00 H new ATOM 294 N ARG A 20 -0.878 -1.117 -0.666 1.00 0.00 N ATOM 295 CA ARG A 20 0.055 -2.173 -1.051 1.00 0.00 C ATOM 296 C ARG A 20 -0.321 -2.615 -2.424 1.00 0.00 C ATOM 297 O ARG A 20 0.520 -2.900 -3.278 1.00 0.00 O ATOM 298 CB ARG A 20 -0.003 -3.368 -0.093 1.00 0.00 C ATOM 299 CG ARG A 20 -0.052 -4.712 -0.787 1.00 0.00 C ATOM 300 CD ARG A 20 -0.056 -5.843 0.218 1.00 0.00 C ATOM 301 NE ARG A 20 1.266 -6.441 0.383 1.00 0.00 N ATOM 302 CZ ARG A 20 1.740 -7.423 -0.383 1.00 0.00 C ATOM 303 NH1 ARG A 20 1.008 -7.915 -1.375 1.00 0.00 N ATOM 304 NH2 ARG A 20 2.951 -7.911 -0.156 1.00 0.00 N ATOM 0 H ARG A 20 -1.363 -1.272 0.218 1.00 0.00 H new ATOM 0 HA ARG A 20 1.073 -1.786 -1.015 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.869 -3.340 0.560 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.882 -3.267 0.544 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.945 -4.771 -1.410 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.807 -4.814 -1.451 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.406 -5.470 1.180 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.762 -6.609 -0.103 1.00 0.00 H new ATOM 0 HE ARG A 20 1.863 -6.085 1.130 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.076 -7.541 -1.555 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.377 -8.667 -1.957 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.518 -7.535 0.604 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.316 -8.663 -0.741 1.00 0.00 H new ATOM 318 N GLU A 21 -1.614 -2.618 -2.627 1.00 0.00 N ATOM 319 CA GLU A 21 -2.149 -2.972 -3.930 1.00 0.00 C ATOM 320 C GLU A 21 -1.770 -1.868 -4.922 1.00 0.00 C ATOM 321 O GLU A 21 -1.475 -2.120 -6.092 1.00 0.00 O ATOM 322 CB GLU A 21 -3.674 -3.155 -3.848 1.00 0.00 C ATOM 323 CG GLU A 21 -4.445 -2.543 -5.007 1.00 0.00 C ATOM 324 CD GLU A 21 -5.824 -3.152 -5.177 1.00 0.00 C ATOM 325 OE1 GLU A 21 -6.646 -3.027 -4.245 1.00 0.00 O ATOM 326 OE2 GLU A 21 -6.080 -3.754 -6.240 1.00 0.00 O ATOM 0 H GLU A 21 -2.313 -2.384 -1.922 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.728 -3.919 -4.269 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.898 -4.221 -3.802 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.031 -2.714 -2.917 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.543 -1.469 -4.846 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.877 -2.677 -5.927 1.00 0.00 H new ATOM 333 N SER A 22 -1.822 -0.640 -4.422 1.00 0.00 N ATOM 334 CA SER A 22 -1.531 0.550 -5.221 1.00 0.00 C ATOM 335 C SER A 22 -0.053 0.640 -5.578 1.00 0.00 C ATOM 336 O SER A 22 0.337 1.337 -6.513 1.00 0.00 O ATOM 337 CB SER A 22 -1.966 1.813 -4.474 1.00 0.00 C ATOM 338 OG SER A 22 -3.317 1.720 -4.058 1.00 0.00 O ATOM 0 H SER A 22 -2.067 -0.438 -3.453 1.00 0.00 H new ATOM 0 HA SER A 22 -2.096 0.468 -6.149 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.325 1.965 -3.606 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.840 2.682 -5.119 1.00 0.00 H new ATOM 0 HG SER A 22 -3.570 2.538 -3.582 1.00 0.00 H new ATOM 344 N ILE A 23 0.752 -0.069 -4.816 1.00 0.00 N ATOM 345 CA ILE A 23 2.182 -0.086 -5.018 1.00 0.00 C ATOM 346 C ILE A 23 2.546 -1.045 -6.132 1.00 0.00 C ATOM 347 O ILE A 23 3.126 -0.651 -7.143 1.00 0.00 O ATOM 348 CB ILE A 23 2.925 -0.504 -3.741 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.203 0.027 -2.499 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.366 -0.014 -3.801 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.117 0.464 -1.369 1.00 0.00 C ATOM 0 H ILE A 23 0.432 -0.649 -4.040 1.00 0.00 H new ATOM 0 HA ILE A 23 2.483 0.927 -5.285 1.00 0.00 H new ATOM 0 HB ILE A 23 2.936 -1.592 -3.671 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.581 0.873 -2.792 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.533 -0.748 -2.126 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.890 -0.313 -2.893 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.863 -0.451 -4.667 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.378 1.073 -3.886 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.516 0.824 -0.534 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.722 -0.382 -1.042 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.770 1.264 -1.718 1.00 0.00 H new ATOM 363 N LYS A 24 2.220 -2.315 -5.930 1.00 0.00 N ATOM 364 CA LYS A 24 2.541 -3.333 -6.922 1.00 0.00 C ATOM 365 C LYS A 24 2.038 -2.931 -8.308 1.00 0.00 C ATOM 366 O LYS A 24 2.668 -3.242 -9.316 1.00 0.00 O ATOM 367 CB LYS A 24 1.992 -4.695 -6.514 1.00 0.00 C ATOM 368 CG LYS A 24 3.040 -5.795 -6.556 1.00 0.00 C ATOM 369 CD LYS A 24 3.801 -5.898 -5.242 1.00 0.00 C ATOM 370 CE LYS A 24 3.772 -7.317 -4.697 1.00 0.00 C ATOM 371 NZ LYS A 24 2.557 -7.578 -3.876 1.00 0.00 N ATOM 0 H LYS A 24 1.740 -2.662 -5.100 1.00 0.00 H new ATOM 0 HA LYS A 24 3.627 -3.414 -6.972 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.583 -4.629 -5.506 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.167 -4.961 -7.175 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.558 -6.748 -6.773 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.741 -5.599 -7.368 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.834 -5.585 -5.392 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.364 -5.217 -4.512 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.807 -8.024 -5.526 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.662 -7.491 -4.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.772 -8.297 -3.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.258 -6.698 -3.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.791 -7.921 -4.490 1.00 0.00 H new ATOM 385 N ARG A 25 0.919 -2.210 -8.356 1.00 0.00 N ATOM 386 CA ARG A 25 0.381 -1.742 -9.630 1.00 0.00 C ATOM 387 C ARG A 25 1.243 -0.585 -10.126 1.00 0.00 C ATOM 388 O ARG A 25 1.639 -0.529 -11.289 1.00 0.00 O ATOM 389 CB ARG A 25 -1.081 -1.306 -9.478 1.00 0.00 C ATOM 390 CG ARG A 25 -1.260 0.006 -8.731 1.00 0.00 C ATOM 391 CD ARG A 25 -2.727 0.385 -8.615 1.00 0.00 C ATOM 392 NE ARG A 25 -3.401 0.373 -9.911 1.00 0.00 N ATOM 393 CZ ARG A 25 -4.719 0.482 -10.062 1.00 0.00 C ATOM 394 NH1 ARG A 25 -5.508 0.611 -9.003 1.00 0.00 N ATOM 395 NH2 ARG A 25 -5.250 0.462 -11.278 1.00 0.00 N ATOM 0 H ARG A 25 0.374 -1.940 -7.537 1.00 0.00 H new ATOM 0 HA ARG A 25 0.404 -2.554 -10.357 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.526 -1.212 -10.468 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.630 -2.088 -8.954 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.825 -0.079 -7.735 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.718 0.798 -9.249 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.228 -0.309 -7.940 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.811 1.378 -8.172 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.828 0.275 -10.749 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.105 0.627 -8.066 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.517 0.694 -9.126 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.648 0.363 -12.096 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.260 0.545 -11.395 1.00 0.00 H new ATOM 409 N GLU A 26 1.550 0.317 -9.199 1.00 0.00 N ATOM 410 CA GLU A 26 2.397 1.466 -9.483 1.00 0.00 C ATOM 411 C GLU A 26 3.801 0.983 -9.821 1.00 0.00 C ATOM 412 O GLU A 26 4.625 1.732 -10.344 1.00 0.00 O ATOM 413 CB GLU A 26 2.439 2.419 -8.287 1.00 0.00 C ATOM 414 CG GLU A 26 1.375 3.503 -8.334 1.00 0.00 C ATOM 415 CD GLU A 26 1.878 4.836 -7.817 1.00 0.00 C ATOM 416 OE1 GLU A 26 2.605 5.526 -8.561 1.00 0.00 O ATOM 417 OE2 GLU A 26 1.546 5.190 -6.666 1.00 0.00 O ATOM 0 H GLU A 26 1.220 0.271 -8.235 1.00 0.00 H new ATOM 0 HA GLU A 26 1.984 2.010 -10.332 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.318 1.843 -7.370 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.422 2.888 -8.242 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.029 3.623 -9.361 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.515 3.189 -7.742 1.00 0.00 H new ATOM 424 N ASN A 27 4.049 -0.294 -9.532 1.00 0.00 N ATOM 425 CA ASN A 27 5.323 -0.917 -9.813 1.00 0.00 C ATOM 426 C ASN A 27 5.134 -2.422 -9.965 1.00 0.00 C ATOM 427 O ASN A 27 5.377 -3.186 -9.031 1.00 0.00 O ATOM 428 CB ASN A 27 6.334 -0.606 -8.711 1.00 0.00 C ATOM 429 CG ASN A 27 6.523 0.884 -8.505 1.00 0.00 C ATOM 430 OD1 ASN A 27 7.457 1.483 -9.042 1.00 0.00 O ATOM 431 ND2 ASN A 27 5.639 1.492 -7.725 1.00 0.00 N ATOM 0 H ASN A 27 3.368 -0.917 -9.098 1.00 0.00 H new ATOM 0 HA ASN A 27 5.716 -0.514 -10.746 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.001 -1.060 -7.778 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.293 -1.060 -8.962 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.717 2.494 -7.550 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.881 0.958 -7.300 1.00 0.00 H new ATOM 438 N PRO A 28 4.675 -2.867 -11.151 1.00 0.00 N ATOM 439 CA PRO A 28 4.428 -4.289 -11.428 1.00 0.00 C ATOM 440 C PRO A 28 5.711 -5.097 -11.575 1.00 0.00 C ATOM 441 O PRO A 28 5.825 -5.941 -12.465 1.00 0.00 O ATOM 442 CB PRO A 28 3.662 -4.262 -12.751 1.00 0.00 C ATOM 443 CG PRO A 28 4.102 -3.005 -13.416 1.00 0.00 C ATOM 444 CD PRO A 28 4.344 -2.015 -12.311 1.00 0.00 C ATOM 0 HA PRO A 28 3.890 -4.770 -10.611 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.894 -5.135 -13.361 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.585 -4.266 -12.585 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.008 -3.169 -13.999 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.341 -2.641 -14.106 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.159 -1.334 -12.554 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.463 -1.403 -12.121 1.00 0.00 H new ATOM 452 N GLY A 29 6.671 -4.842 -10.697 1.00 0.00 N ATOM 453 CA GLY A 29 7.926 -5.557 -10.743 1.00 0.00 C ATOM 454 C GLY A 29 8.693 -5.467 -9.439 1.00 0.00 C ATOM 455 O GLY A 29 9.884 -5.773 -9.396 1.00 0.00 O ATOM 0 H GLY A 29 6.600 -4.149 -9.952 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.735 -6.604 -10.977 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.539 -5.156 -11.550 1.00 0.00 H new ATOM 459 N ILE A 30 8.017 -5.049 -8.368 1.00 0.00 N ATOM 460 CA ILE A 30 8.656 -4.929 -7.077 1.00 0.00 C ATOM 461 C ILE A 30 8.522 -6.219 -6.287 1.00 0.00 C ATOM 462 O ILE A 30 8.441 -7.308 -6.857 1.00 0.00 O ATOM 463 CB ILE A 30 8.076 -3.743 -6.265 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.715 -4.080 -5.631 1.00 0.00 C ATOM 465 CG2 ILE A 30 7.946 -2.533 -7.156 1.00 0.00 C ATOM 466 CD1 ILE A 30 6.058 -2.900 -4.938 1.00 0.00 C ATOM 0 H ILE A 30 7.030 -4.791 -8.379 1.00 0.00 H new ATOM 0 HA ILE A 30 9.714 -4.733 -7.254 1.00 0.00 H new ATOM 0 HB ILE A 30 8.768 -3.532 -5.450 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.046 -4.454 -6.406 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.849 -4.886 -4.909 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.538 -1.701 -6.582 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.927 -2.260 -7.544 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.279 -2.763 -7.987 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.103 -3.212 -4.515 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.707 -2.539 -4.141 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.891 -2.101 -5.660 1.00 0.00 H new ATOM 478 N LYS A 31 8.507 -6.087 -4.978 1.00 0.00 N ATOM 479 CA LYS A 31 8.396 -7.204 -4.097 1.00 0.00 C ATOM 480 C LYS A 31 7.940 -6.740 -2.733 1.00 0.00 C ATOM 481 O LYS A 31 8.082 -5.574 -2.371 1.00 0.00 O ATOM 482 CB LYS A 31 9.736 -7.932 -4.034 1.00 0.00 C ATOM 483 CG LYS A 31 10.758 -7.329 -3.077 1.00 0.00 C ATOM 484 CD LYS A 31 11.364 -8.389 -2.168 1.00 0.00 C ATOM 485 CE LYS A 31 11.988 -9.522 -2.968 1.00 0.00 C ATOM 486 NZ LYS A 31 12.743 -10.466 -2.098 1.00 0.00 N ATOM 0 H LYS A 31 8.573 -5.187 -4.502 1.00 0.00 H new ATOM 0 HA LYS A 31 7.649 -7.904 -4.470 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.556 -8.967 -3.743 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.167 -7.953 -5.035 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.549 -6.842 -3.647 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.281 -6.559 -2.471 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.121 -7.933 -1.531 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.593 -8.789 -1.510 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.206 -10.064 -3.500 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.658 -9.108 -3.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.153 -11.223 -2.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.505 -9.954 -1.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.099 -10.881 -1.395 1.00 0.00 H new ATOM 500 N VAL A 32 7.404 -7.676 -1.997 1.00 0.00 N ATOM 501 CA VAL A 32 6.913 -7.464 -0.651 1.00 0.00 C ATOM 502 C VAL A 32 7.743 -6.446 0.134 1.00 0.00 C ATOM 503 O VAL A 32 7.228 -5.733 0.995 1.00 0.00 O ATOM 504 CB VAL A 32 6.937 -8.815 0.088 1.00 0.00 C ATOM 505 CG1 VAL A 32 7.418 -9.929 -0.834 1.00 0.00 C ATOM 506 CG2 VAL A 32 7.812 -8.758 1.325 1.00 0.00 C ATOM 0 H VAL A 32 7.291 -8.636 -2.321 1.00 0.00 H new ATOM 0 HA VAL A 32 5.903 -7.061 -0.723 1.00 0.00 H new ATOM 0 HB VAL A 32 5.915 -9.029 0.401 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.427 -10.873 -0.290 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.747 -10.009 -1.689 1.00 0.00 H new ATOM 0 HG13 VAL A 32 8.425 -9.703 -1.183 1.00 0.00 H new ATOM 0 HG21 VAL A 32 7.805 -9.729 1.821 1.00 0.00 H new ATOM 0 HG22 VAL A 32 8.832 -8.505 1.037 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.429 -7.999 2.007 1.00 0.00 H new ATOM 516 N THR A 33 9.033 -6.424 -0.149 1.00 0.00 N ATOM 517 CA THR A 33 9.966 -5.536 0.551 1.00 0.00 C ATOM 518 C THR A 33 9.962 -4.114 -0.003 1.00 0.00 C ATOM 519 O THR A 33 10.221 -3.159 0.734 1.00 0.00 O ATOM 520 CB THR A 33 11.383 -6.104 0.489 1.00 0.00 C ATOM 521 OG1 THR A 33 11.945 -5.911 -0.796 1.00 0.00 O ATOM 522 CG2 THR A 33 11.449 -7.580 0.809 1.00 0.00 C ATOM 0 H THR A 33 9.468 -7.011 -0.861 1.00 0.00 H new ATOM 0 HA THR A 33 9.627 -5.482 1.586 1.00 0.00 H new ATOM 0 HB THR A 33 11.947 -5.562 1.248 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.900 -6.132 -0.772 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.483 -7.920 0.747 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.070 -7.751 1.817 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.841 -8.135 0.094 1.00 0.00 H new ATOM 530 N GLU A 34 9.639 -3.954 -1.279 1.00 0.00 N ATOM 531 CA GLU A 34 9.586 -2.626 -1.873 1.00 0.00 C ATOM 532 C GLU A 34 8.238 -1.991 -1.584 1.00 0.00 C ATOM 533 O GLU A 34 8.107 -0.775 -1.561 1.00 0.00 O ATOM 534 CB GLU A 34 9.819 -2.692 -3.384 1.00 0.00 C ATOM 535 CG GLU A 34 9.242 -1.504 -4.149 1.00 0.00 C ATOM 536 CD GLU A 34 10.012 -0.222 -3.904 1.00 0.00 C ATOM 537 OE1 GLU A 34 10.506 -0.034 -2.771 1.00 0.00 O ATOM 538 OE2 GLU A 34 10.122 0.594 -4.842 1.00 0.00 O ATOM 0 H GLU A 34 9.412 -4.718 -1.916 1.00 0.00 H new ATOM 0 HA GLU A 34 10.377 -2.019 -1.433 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.891 -2.749 -3.575 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.377 -3.610 -3.771 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.246 -1.727 -5.216 1.00 0.00 H new ATOM 0 HG3 GLU A 34 8.202 -1.360 -3.857 1.00 0.00 H new ATOM 545 N ILE A 35 7.235 -2.823 -1.371 1.00 0.00 N ATOM 546 CA ILE A 35 5.912 -2.326 -1.087 1.00 0.00 C ATOM 547 C ILE A 35 5.911 -1.674 0.276 1.00 0.00 C ATOM 548 O ILE A 35 5.377 -0.581 0.464 1.00 0.00 O ATOM 549 CB ILE A 35 4.859 -3.448 -1.107 1.00 0.00 C ATOM 550 CG1 ILE A 35 4.975 -4.276 -2.385 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.463 -2.865 -0.976 1.00 0.00 C ATOM 552 CD1 ILE A 35 4.533 -5.710 -2.205 1.00 0.00 C ATOM 0 H ILE A 35 7.316 -3.840 -1.390 1.00 0.00 H new ATOM 0 HA ILE A 35 5.651 -1.606 -1.863 1.00 0.00 H new ATOM 0 HB ILE A 35 5.042 -4.106 -0.257 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.374 -3.812 -3.167 1.00 0.00 H new ATOM 0 HG13 ILE A 35 6.010 -4.261 -2.728 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.729 -3.671 -0.992 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.383 -2.320 -0.035 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.273 -2.185 -1.807 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.640 -6.245 -3.149 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.151 -6.188 -1.445 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.489 -5.732 -1.891 1.00 0.00 H new ATOM 564 N ALA A 36 6.520 -2.364 1.225 1.00 0.00 N ATOM 565 CA ALA A 36 6.596 -1.879 2.583 1.00 0.00 C ATOM 566 C ALA A 36 7.587 -0.730 2.732 1.00 0.00 C ATOM 567 O ALA A 36 7.482 0.062 3.666 1.00 0.00 O ATOM 568 CB ALA A 36 6.960 -3.017 3.523 1.00 0.00 C ATOM 0 H ALA A 36 6.970 -3.267 1.074 1.00 0.00 H new ATOM 0 HA ALA A 36 5.612 -1.490 2.847 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.015 -2.641 4.545 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.200 -3.796 3.463 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.927 -3.431 3.236 1.00 0.00 H new ATOM 574 N LYS A 37 8.566 -0.649 1.834 1.00 0.00 N ATOM 575 CA LYS A 37 9.575 0.402 1.918 1.00 0.00 C ATOM 576 C LYS A 37 9.203 1.624 1.085 1.00 0.00 C ATOM 577 O LYS A 37 9.200 2.756 1.586 1.00 0.00 O ATOM 578 CB LYS A 37 10.933 -0.137 1.466 1.00 0.00 C ATOM 579 CG LYS A 37 12.105 0.439 2.242 1.00 0.00 C ATOM 580 CD LYS A 37 12.540 1.783 1.678 1.00 0.00 C ATOM 581 CE LYS A 37 13.999 2.073 1.994 1.00 0.00 C ATOM 582 NZ LYS A 37 14.904 1.016 1.466 1.00 0.00 N ATOM 0 H LYS A 37 8.681 -1.290 1.049 1.00 0.00 H new ATOM 0 HA LYS A 37 9.630 0.716 2.960 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.937 -1.222 1.571 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.067 0.082 0.407 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.827 0.556 3.290 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.942 -0.258 2.210 1.00 0.00 H new ATOM 0 HD2 LYS A 37 12.392 1.791 0.598 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.913 2.573 2.092 1.00 0.00 H new ATOM 0 HE2 LYS A 37 14.278 3.036 1.567 1.00 0.00 H new ATOM 0 HE3 LYS A 37 14.127 2.154 3.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 15.827 1.434 1.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 15.031 0.276 2.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.487 0.598 0.610 1.00 0.00 H new ATOM 596 N LYS A 38 8.886 1.405 -0.188 1.00 0.00 N ATOM 597 CA LYS A 38 8.523 2.502 -1.066 1.00 0.00 C ATOM 598 C LYS A 38 7.154 3.057 -0.712 1.00 0.00 C ATOM 599 O LYS A 38 6.804 4.171 -1.099 1.00 0.00 O ATOM 600 CB LYS A 38 8.534 2.061 -2.525 1.00 0.00 C ATOM 601 CG LYS A 38 7.776 3.014 -3.423 1.00 0.00 C ATOM 602 CD LYS A 38 6.349 2.546 -3.650 1.00 0.00 C ATOM 603 CE LYS A 38 5.962 2.620 -5.117 1.00 0.00 C ATOM 604 NZ LYS A 38 5.633 4.011 -5.536 1.00 0.00 N ATOM 0 H LYS A 38 8.874 0.485 -0.627 1.00 0.00 H new ATOM 0 HA LYS A 38 9.267 3.287 -0.928 1.00 0.00 H new ATOM 0 HB2 LYS A 38 9.565 1.984 -2.870 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.096 1.066 -2.604 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.768 4.008 -2.976 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.289 3.099 -4.381 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.241 1.521 -3.296 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.667 3.160 -3.062 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.781 2.241 -5.728 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.103 1.974 -5.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.050 3.986 -6.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.107 4.487 -4.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.512 4.533 -5.729 1.00 0.00 H new ATOM 618 N GLY A 39 6.388 2.297 0.042 1.00 0.00 N ATOM 619 CA GLY A 39 5.101 2.780 0.441 1.00 0.00 C ATOM 620 C GLY A 39 5.253 3.720 1.612 1.00 0.00 C ATOM 621 O GLY A 39 4.566 4.734 1.727 1.00 0.00 O ATOM 0 H GLY A 39 6.633 1.366 0.380 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.621 3.295 -0.391 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.456 1.944 0.714 1.00 0.00 H new ATOM 625 N GLY A 40 6.173 3.368 2.481 1.00 0.00 N ATOM 626 CA GLY A 40 6.443 4.167 3.659 1.00 0.00 C ATOM 627 C GLY A 40 6.818 5.585 3.311 1.00 0.00 C ATOM 628 O GLY A 40 6.338 6.531 3.931 1.00 0.00 O ATOM 0 H GLY A 40 6.750 2.531 2.395 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.563 4.173 4.302 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.251 3.709 4.229 1.00 0.00 H new ATOM 632 N GLU A 41 7.674 5.738 2.308 1.00 0.00 N ATOM 633 CA GLU A 41 8.097 7.066 1.878 1.00 0.00 C ATOM 634 C GLU A 41 6.890 7.916 1.501 1.00 0.00 C ATOM 635 O GLU A 41 6.801 9.089 1.865 1.00 0.00 O ATOM 636 CB GLU A 41 9.039 6.958 0.683 1.00 0.00 C ATOM 637 CG GLU A 41 8.464 6.129 -0.448 1.00 0.00 C ATOM 638 CD GLU A 41 9.396 6.035 -1.639 1.00 0.00 C ATOM 639 OE1 GLU A 41 10.362 5.246 -1.576 1.00 0.00 O ATOM 640 OE2 GLU A 41 9.160 6.751 -2.636 1.00 0.00 O ATOM 0 H GLU A 41 8.086 4.968 1.781 1.00 0.00 H new ATOM 0 HA GLU A 41 8.620 7.543 2.707 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.266 7.958 0.314 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.981 6.516 1.008 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.246 5.125 -0.083 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.517 6.565 -0.767 1.00 0.00 H new ATOM 647 N MET A 42 5.962 7.311 0.766 1.00 0.00 N ATOM 648 CA MET A 42 4.755 7.998 0.332 1.00 0.00 C ATOM 649 C MET A 42 3.779 8.143 1.485 1.00 0.00 C ATOM 650 O MET A 42 3.072 9.145 1.603 1.00 0.00 O ATOM 651 CB MET A 42 4.090 7.222 -0.798 1.00 0.00 C ATOM 652 CG MET A 42 3.341 5.991 -0.323 1.00 0.00 C ATOM 653 SD MET A 42 2.169 5.388 -1.544 1.00 0.00 S ATOM 654 CE MET A 42 2.886 3.790 -1.869 1.00 0.00 C ATOM 0 H MET A 42 6.026 6.341 0.458 1.00 0.00 H new ATOM 0 HA MET A 42 5.035 8.990 -0.022 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.397 7.880 -1.322 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.850 6.920 -1.518 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.056 5.202 -0.089 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.811 6.225 0.600 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.408 3.348 -2.743 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.954 3.902 -2.057 1.00 0.00 H new ATOM 0 HE3 MET A 42 2.736 3.141 -1.006 1.00 0.00 H new ATOM 664 N TRP A 43 3.740 7.119 2.325 1.00 0.00 N ATOM 665 CA TRP A 43 2.857 7.084 3.464 1.00 0.00 C ATOM 666 C TRP A 43 3.172 8.211 4.447 1.00 0.00 C ATOM 667 O TRP A 43 2.301 9.017 4.774 1.00 0.00 O ATOM 668 CB TRP A 43 2.992 5.701 4.090 1.00 0.00 C ATOM 669 CG TRP A 43 2.715 5.610 5.539 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.633 5.549 6.523 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.440 5.518 6.151 1.00 0.00 C ATOM 672 NE1 TRP A 43 3.004 5.422 7.743 1.00 0.00 N ATOM 673 CE2 TRP A 43 1.645 5.400 7.532 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.144 5.526 5.655 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.584 5.285 8.428 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.909 5.414 6.537 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.685 5.292 7.912 1.00 0.00 C ATOM 0 H TRP A 43 4.325 6.289 2.229 1.00 0.00 H new ATOM 0 HA TRP A 43 1.823 7.250 3.163 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.317 5.022 3.569 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.006 5.342 3.912 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.702 5.593 6.378 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.468 5.356 8.649 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.037 5.619 4.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 0.756 5.194 9.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.921 5.421 6.161 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.529 5.202 8.580 1.00 0.00 H new ATOM 688 N LYS A 44 4.415 8.270 4.915 1.00 0.00 N ATOM 689 CA LYS A 44 4.826 9.308 5.856 1.00 0.00 C ATOM 690 C LYS A 44 4.506 10.704 5.318 1.00 0.00 C ATOM 691 O LYS A 44 4.356 11.653 6.087 1.00 0.00 O ATOM 692 CB LYS A 44 6.323 9.190 6.151 1.00 0.00 C ATOM 693 CG LYS A 44 6.637 8.960 7.620 1.00 0.00 C ATOM 694 CD LYS A 44 6.833 7.484 7.924 1.00 0.00 C ATOM 695 CE LYS A 44 8.230 7.018 7.549 1.00 0.00 C ATOM 696 NZ LYS A 44 8.321 5.534 7.479 1.00 0.00 N ATOM 0 H LYS A 44 5.153 7.614 4.660 1.00 0.00 H new ATOM 0 HA LYS A 44 4.265 9.165 6.780 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.736 8.368 5.567 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.823 10.100 5.819 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.538 9.511 7.891 1.00 0.00 H new ATOM 0 HG3 LYS A 44 5.826 9.354 8.232 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.661 7.304 8.985 1.00 0.00 H new ATOM 0 HD3 LYS A 44 6.094 6.898 7.378 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.508 7.444 6.585 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.946 7.391 8.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 9.290 5.257 7.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.080 5.127 8.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 7.657 5.179 6.762 1.00 0.00 H new ATOM 710 N GLU A 45 4.406 10.824 3.996 1.00 0.00 N ATOM 711 CA GLU A 45 4.106 12.107 3.364 1.00 0.00 C ATOM 712 C GLU A 45 2.737 12.083 2.689 1.00 0.00 C ATOM 713 O GLU A 45 2.563 12.616 1.593 1.00 0.00 O ATOM 714 CB GLU A 45 5.187 12.456 2.339 1.00 0.00 C ATOM 715 CG GLU A 45 5.254 11.485 1.171 1.00 0.00 C ATOM 716 CD GLU A 45 6.602 11.497 0.479 1.00 0.00 C ATOM 717 OE1 GLU A 45 7.344 12.489 0.639 1.00 0.00 O ATOM 718 OE2 GLU A 45 6.919 10.512 -0.221 1.00 0.00 O ATOM 0 H GLU A 45 4.528 10.050 3.343 1.00 0.00 H new ATOM 0 HA GLU A 45 4.089 12.870 4.143 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.002 13.460 1.956 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.156 12.478 2.838 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.042 10.477 1.529 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.477 11.737 0.449 1.00 0.00 H new ATOM 725 N LEU A 46 1.769 11.458 3.350 1.00 0.00 N ATOM 726 CA LEU A 46 0.419 11.367 2.806 1.00 0.00 C ATOM 727 C LEU A 46 -0.617 11.858 3.827 1.00 0.00 C ATOM 728 O LEU A 46 -0.498 11.595 5.023 1.00 0.00 O ATOM 729 CB LEU A 46 0.164 9.928 2.314 1.00 0.00 C ATOM 730 CG LEU A 46 -1.041 9.193 2.895 1.00 0.00 C ATOM 731 CD1 LEU A 46 -1.490 8.088 1.958 1.00 0.00 C ATOM 732 CD2 LEU A 46 -0.706 8.617 4.255 1.00 0.00 C ATOM 0 H LEU A 46 1.892 11.009 4.258 1.00 0.00 H new ATOM 0 HA LEU A 46 0.317 12.027 1.945 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.051 9.957 1.230 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.054 9.336 2.526 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.856 9.908 3.009 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.350 7.574 2.387 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.767 8.518 0.995 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.676 7.377 1.817 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.577 8.097 4.654 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.123 7.916 4.159 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.423 9.423 4.932 1.00 0.00 H new ATOM 744 N LYS A 47 -1.617 12.605 3.342 1.00 0.00 N ATOM 745 CA LYS A 47 -2.664 13.170 4.208 1.00 0.00 C ATOM 746 C LYS A 47 -3.832 12.212 4.386 1.00 0.00 C ATOM 747 O LYS A 47 -4.920 12.609 4.801 1.00 0.00 O ATOM 748 CB LYS A 47 -3.172 14.500 3.642 1.00 0.00 C ATOM 749 CG LYS A 47 -2.098 15.331 2.952 1.00 0.00 C ATOM 750 CD LYS A 47 -2.468 15.630 1.508 1.00 0.00 C ATOM 751 CE LYS A 47 -2.281 14.412 0.616 1.00 0.00 C ATOM 752 NZ LYS A 47 -0.848 14.022 0.495 1.00 0.00 N ATOM 0 H LYS A 47 -1.725 12.833 2.354 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.213 13.339 5.186 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.973 14.298 2.931 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.605 15.086 4.452 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.956 16.266 3.494 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -1.148 14.798 2.982 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -3.505 15.961 1.459 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.854 16.450 1.137 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.851 13.576 1.021 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.684 14.623 -0.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.773 12.986 0.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.447 14.436 -0.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.322 14.372 1.321 1.00 0.00 H new ATOM 766 N ASP A 48 -3.581 10.951 4.111 1.00 0.00 N ATOM 767 CA ASP A 48 -4.577 9.912 4.278 1.00 0.00 C ATOM 768 C ASP A 48 -4.206 9.061 5.486 1.00 0.00 C ATOM 769 O ASP A 48 -5.004 8.263 5.967 1.00 0.00 O ATOM 770 CB ASP A 48 -4.663 9.041 3.022 1.00 0.00 C ATOM 771 CG ASP A 48 -5.759 9.497 2.077 1.00 0.00 C ATOM 772 OD1 ASP A 48 -5.735 10.676 1.665 1.00 0.00 O ATOM 773 OD2 ASP A 48 -6.640 8.674 1.750 1.00 0.00 O ATOM 0 H ASP A 48 -2.682 10.616 3.765 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.553 10.370 4.437 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.706 9.063 2.501 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.844 8.006 3.312 1.00 0.00 H new ATOM 778 N LYS A 49 -2.979 9.255 5.973 1.00 0.00 N ATOM 779 CA LYS A 49 -2.477 8.528 7.125 1.00 0.00 C ATOM 780 C LYS A 49 -3.002 9.139 8.413 1.00 0.00 C ATOM 781 O LYS A 49 -3.169 8.448 9.410 1.00 0.00 O ATOM 782 CB LYS A 49 -0.951 8.532 7.120 1.00 0.00 C ATOM 783 CG LYS A 49 -0.327 8.110 8.429 1.00 0.00 C ATOM 784 CD LYS A 49 0.244 9.300 9.180 1.00 0.00 C ATOM 785 CE LYS A 49 1.351 9.967 8.379 1.00 0.00 C ATOM 786 NZ LYS A 49 2.204 10.843 9.228 1.00 0.00 N ATOM 0 H LYS A 49 -2.313 9.919 5.577 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.828 7.498 7.067 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.600 7.866 6.332 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.602 9.534 6.870 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.075 7.613 9.047 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.464 7.384 8.240 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.548 10.021 9.383 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.633 8.974 10.144 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.970 9.202 7.910 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.911 10.558 7.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.946 11.278 8.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.619 11.589 9.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.645 10.275 9.980 1.00 0.00 H new ATOM 800 N SER A 50 -3.319 10.424 8.382 1.00 0.00 N ATOM 801 CA SER A 50 -3.881 11.066 9.556 1.00 0.00 C ATOM 802 C SER A 50 -5.288 10.525 9.754 1.00 0.00 C ATOM 803 O SER A 50 -5.784 10.402 10.873 1.00 0.00 O ATOM 804 CB SER A 50 -3.910 12.587 9.385 1.00 0.00 C ATOM 805 OG SER A 50 -3.928 13.242 10.642 1.00 0.00 O ATOM 0 H SER A 50 -3.199 11.032 7.572 1.00 0.00 H new ATOM 0 HA SER A 50 -3.265 10.850 10.429 1.00 0.00 H new ATOM 0 HB2 SER A 50 -3.038 12.909 8.816 1.00 0.00 H new ATOM 0 HB3 SER A 50 -4.790 12.875 8.809 1.00 0.00 H new ATOM 0 HG SER A 50 -3.945 14.212 10.505 1.00 0.00 H new ATOM 811 N LYS A 51 -5.911 10.200 8.626 1.00 0.00 N ATOM 812 CA LYS A 51 -7.267 9.658 8.616 1.00 0.00 C ATOM 813 C LYS A 51 -7.264 8.131 8.500 1.00 0.00 C ATOM 814 O LYS A 51 -8.317 7.497 8.583 1.00 0.00 O ATOM 815 CB LYS A 51 -8.091 10.269 7.476 1.00 0.00 C ATOM 816 CG LYS A 51 -7.294 10.544 6.211 1.00 0.00 C ATOM 817 CD LYS A 51 -8.154 10.391 4.967 1.00 0.00 C ATOM 818 CE LYS A 51 -8.662 11.735 4.472 1.00 0.00 C ATOM 819 NZ LYS A 51 -7.772 12.314 3.427 1.00 0.00 N ATOM 0 H LYS A 51 -5.496 10.303 7.700 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.728 9.925 9.567 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.913 9.595 7.235 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.535 11.202 7.823 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.885 11.553 6.250 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.448 9.859 6.156 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.575 9.908 4.180 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.000 9.739 5.186 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.667 11.617 4.068 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.735 12.427 5.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -8.144 13.238 3.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.815 12.435 3.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.736 11.674 2.608 1.00 0.00 H new ATOM 833 N TRP A 52 -6.085 7.542 8.306 1.00 0.00 N ATOM 834 CA TRP A 52 -5.968 6.090 8.180 1.00 0.00 C ATOM 835 C TRP A 52 -5.199 5.496 9.356 1.00 0.00 C ATOM 836 O TRP A 52 -5.574 4.452 9.901 1.00 0.00 O ATOM 837 CB TRP A 52 -5.274 5.726 6.868 1.00 0.00 C ATOM 838 CG TRP A 52 -6.180 5.812 5.676 1.00 0.00 C ATOM 839 CD1 TRP A 52 -7.157 6.740 5.448 1.00 0.00 C ATOM 840 CD2 TRP A 52 -6.197 4.930 4.551 1.00 0.00 C ATOM 841 NE1 TRP A 52 -7.776 6.489 4.247 1.00 0.00 N ATOM 842 CE2 TRP A 52 -7.205 5.382 3.677 1.00 0.00 C ATOM 843 CE3 TRP A 52 -5.457 3.804 4.198 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -7.487 4.743 2.473 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -5.736 3.169 3.004 1.00 0.00 C ATOM 846 CH2 TRP A 52 -6.743 3.640 2.152 1.00 0.00 C ATOM 0 H TRP A 52 -5.201 8.045 8.233 1.00 0.00 H new ATOM 0 HA TRP A 52 -6.974 5.671 8.182 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.423 6.391 6.718 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.878 4.713 6.943 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -7.406 7.552 6.115 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -8.537 7.037 3.846 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -4.678 3.434 4.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -8.264 5.104 1.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -5.168 2.295 2.722 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -6.936 3.123 1.224 1.00 0.00 H new ATOM 857 N GLU A 53 -4.129 6.171 9.762 1.00 0.00 N ATOM 858 CA GLU A 53 -3.331 5.707 10.888 1.00 0.00 C ATOM 859 C GLU A 53 -4.235 5.448 12.077 1.00 0.00 C ATOM 860 O GLU A 53 -3.981 4.560 12.891 1.00 0.00 O ATOM 861 CB GLU A 53 -2.255 6.736 11.257 1.00 0.00 C ATOM 862 CG GLU A 53 -2.676 7.728 12.333 1.00 0.00 C ATOM 863 CD GLU A 53 -2.389 7.223 13.734 1.00 0.00 C ATOM 864 OE1 GLU A 53 -2.213 5.998 13.900 1.00 0.00 O ATOM 865 OE2 GLU A 53 -2.341 8.054 14.666 1.00 0.00 O ATOM 0 H GLU A 53 -3.797 7.034 9.332 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.830 4.782 10.604 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.365 6.207 11.596 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.975 7.288 10.360 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.154 8.672 12.177 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.742 7.934 12.236 1.00 0.00 H new ATOM 872 N ASP A 54 -5.300 6.234 12.164 1.00 0.00 N ATOM 873 CA ASP A 54 -6.242 6.091 13.246 1.00 0.00 C ATOM 874 C ASP A 54 -6.976 4.781 13.126 1.00 0.00 C ATOM 875 O ASP A 54 -7.334 4.178 14.128 1.00 0.00 O ATOM 876 CB ASP A 54 -7.222 7.264 13.288 1.00 0.00 C ATOM 877 CG ASP A 54 -7.856 7.440 14.654 1.00 0.00 C ATOM 878 OD1 ASP A 54 -7.155 7.906 15.578 1.00 0.00 O ATOM 879 OD2 ASP A 54 -9.052 7.111 14.801 1.00 0.00 O ATOM 0 H ASP A 54 -5.525 6.972 11.497 1.00 0.00 H new ATOM 0 HA ASP A 54 -5.687 6.095 14.184 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.700 8.180 13.012 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -8.004 7.107 12.545 1.00 0.00 H new ATOM 884 N ALA A 55 -7.161 4.310 11.902 1.00 0.00 N ATOM 885 CA ALA A 55 -7.808 3.031 11.704 1.00 0.00 C ATOM 886 C ALA A 55 -7.010 1.983 12.464 1.00 0.00 C ATOM 887 O ALA A 55 -7.567 1.130 13.155 1.00 0.00 O ATOM 888 CB ALA A 55 -7.894 2.687 10.224 1.00 0.00 C ATOM 0 H ALA A 55 -6.876 4.788 11.047 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.831 3.066 12.079 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -8.384 1.721 10.103 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.469 3.454 9.705 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -6.890 2.640 9.803 1.00 0.00 H new ATOM 894 N ALA A 56 -5.689 2.055 12.313 1.00 0.00 N ATOM 895 CA ALA A 56 -4.778 1.117 12.963 1.00 0.00 C ATOM 896 C ALA A 56 -4.990 1.069 14.473 1.00 0.00 C ATOM 897 O ALA A 56 -5.178 -0.003 15.049 1.00 0.00 O ATOM 898 CB ALA A 56 -3.343 1.513 12.672 1.00 0.00 C ATOM 0 H ALA A 56 -5.223 2.760 11.741 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.986 0.125 12.562 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.666 0.811 13.159 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.172 1.495 11.596 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.159 2.518 13.052 1.00 0.00 H new ATOM 904 N ALA A 57 -4.948 2.238 15.112 1.00 0.00 N ATOM 905 CA ALA A 57 -5.126 2.323 16.559 1.00 0.00 C ATOM 906 C ALA A 57 -6.565 2.022 16.962 1.00 0.00 C ATOM 907 O ALA A 57 -6.827 1.576 18.077 1.00 0.00 O ATOM 908 CB ALA A 57 -4.715 3.700 17.058 1.00 0.00 C ATOM 0 H ALA A 57 -4.793 3.135 14.652 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.487 1.571 17.021 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -4.852 3.751 18.138 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -3.667 3.877 16.816 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.331 4.460 16.577 1.00 0.00 H new ATOM 914 N LYS A 58 -7.490 2.267 16.044 1.00 0.00 N ATOM 915 CA LYS A 58 -8.900 2.019 16.304 1.00 0.00 C ATOM 916 C LYS A 58 -9.190 0.534 16.173 1.00 0.00 C ATOM 917 O LYS A 58 -10.002 -0.018 16.914 1.00 0.00 O ATOM 918 CB LYS A 58 -9.794 2.854 15.368 1.00 0.00 C ATOM 919 CG LYS A 58 -10.350 2.099 14.166 1.00 0.00 C ATOM 920 CD LYS A 58 -11.416 2.910 13.444 1.00 0.00 C ATOM 921 CE LYS A 58 -10.864 4.229 12.925 1.00 0.00 C ATOM 922 NZ LYS A 58 -11.653 5.393 13.417 1.00 0.00 N ATOM 0 H LYS A 58 -7.289 2.636 15.115 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.131 2.329 17.323 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.628 3.252 15.946 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.220 3.708 15.008 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.540 1.864 13.476 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -10.774 1.150 14.495 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.814 2.329 12.612 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -12.247 3.105 14.122 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -9.825 4.336 13.238 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -10.870 4.221 11.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.245 6.273 13.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.639 5.304 13.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.627 5.416 14.456 1.00 0.00 H new ATOM 936 N ASP A 59 -8.519 -0.108 15.224 1.00 0.00 N ATOM 937 CA ASP A 59 -8.704 -1.526 15.000 1.00 0.00 C ATOM 938 C ASP A 59 -7.951 -2.332 16.047 1.00 0.00 C ATOM 939 O ASP A 59 -8.423 -3.375 16.489 1.00 0.00 O ATOM 940 CB ASP A 59 -8.231 -1.899 13.593 1.00 0.00 C ATOM 941 CG ASP A 59 -9.309 -1.693 12.548 1.00 0.00 C ATOM 942 OD1 ASP A 59 -10.026 -0.673 12.627 1.00 0.00 O ATOM 943 OD2 ASP A 59 -9.436 -2.551 11.649 1.00 0.00 O ATOM 0 H ASP A 59 -7.844 0.335 14.601 1.00 0.00 H new ATOM 0 HA ASP A 59 -9.765 -1.760 15.087 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -7.359 -1.298 13.335 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -7.914 -2.942 13.584 1.00 0.00 H new ATOM 948 N LYS A 60 -6.781 -1.847 16.456 1.00 0.00 N ATOM 949 CA LYS A 60 -5.996 -2.542 17.464 1.00 0.00 C ATOM 950 C LYS A 60 -6.775 -2.559 18.765 1.00 0.00 C ATOM 951 O LYS A 60 -6.762 -3.533 19.516 1.00 0.00 O ATOM 952 CB LYS A 60 -4.624 -1.871 17.646 1.00 0.00 C ATOM 953 CG LYS A 60 -4.509 -0.985 18.882 1.00 0.00 C ATOM 954 CD LYS A 60 -4.226 -1.805 20.131 1.00 0.00 C ATOM 955 CE LYS A 60 -3.358 -1.038 21.115 1.00 0.00 C ATOM 956 NZ LYS A 60 -2.553 -1.951 21.973 1.00 0.00 N ATOM 0 H LYS A 60 -6.362 -0.985 16.107 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.813 -3.567 17.142 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -3.859 -2.646 17.698 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.408 -1.270 16.763 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -3.712 -0.256 18.736 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -5.434 -0.424 19.016 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -5.167 -2.078 20.609 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -3.729 -2.734 19.853 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.691 -0.371 20.568 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -3.990 -0.411 21.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -1.975 -1.390 22.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -3.190 -2.570 22.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -1.932 -2.532 21.375 1.00 0.00 H new ATOM 970 N GLN A 61 -7.447 -1.451 19.007 1.00 0.00 N ATOM 971 CA GLN A 61 -8.239 -1.279 20.189 1.00 0.00 C ATOM 972 C GLN A 61 -9.551 -2.017 20.072 1.00 0.00 C ATOM 973 O GLN A 61 -10.008 -2.625 21.027 1.00 0.00 O ATOM 974 CB GLN A 61 -8.491 0.194 20.460 1.00 0.00 C ATOM 975 CG GLN A 61 -7.911 0.634 21.781 1.00 0.00 C ATOM 976 CD GLN A 61 -8.953 1.227 22.706 1.00 0.00 C ATOM 977 OE1 GLN A 61 -9.529 2.278 22.422 1.00 0.00 O ATOM 978 NE2 GLN A 61 -9.202 0.553 23.823 1.00 0.00 N ATOM 0 H GLN A 61 -7.453 -0.646 18.381 1.00 0.00 H new ATOM 0 HA GLN A 61 -7.681 -1.697 21.027 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -8.056 0.790 19.657 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -9.564 0.385 20.454 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -7.441 -0.219 22.269 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -7.128 1.371 21.602 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -8.701 -0.314 24.018 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -9.894 0.902 24.486 1.00 0.00 H new ATOM 987 N ARG A 62 -10.163 -1.964 18.907 1.00 0.00 N ATOM 988 CA ARG A 62 -11.425 -2.642 18.718 1.00 0.00 C ATOM 989 C ARG A 62 -11.234 -4.151 18.590 1.00 0.00 C ATOM 990 O ARG A 62 -12.195 -4.915 18.681 1.00 0.00 O ATOM 991 CB ARG A 62 -12.148 -2.111 17.485 1.00 0.00 C ATOM 992 CG ARG A 62 -13.103 -3.125 16.885 1.00 0.00 C ATOM 993 CD ARG A 62 -13.744 -2.609 15.608 1.00 0.00 C ATOM 994 NE ARG A 62 -12.851 -2.748 14.458 1.00 0.00 N ATOM 995 CZ ARG A 62 -13.264 -2.727 13.193 1.00 0.00 C ATOM 996 NH1 ARG A 62 -14.550 -2.563 12.910 1.00 0.00 N ATOM 997 NH2 ARG A 62 -12.389 -2.869 12.207 1.00 0.00 N ATOM 0 H ARG A 62 -9.812 -1.466 18.089 1.00 0.00 H new ATOM 0 HA ARG A 62 -12.033 -2.444 19.601 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -12.701 -1.211 17.753 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.413 -1.822 16.734 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -12.566 -4.050 16.674 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.880 -3.366 17.610 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -14.668 -3.155 15.419 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -14.013 -1.560 15.734 1.00 0.00 H new ATOM 0 HE ARG A 62 -11.854 -2.868 14.636 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -15.228 -2.452 13.664 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -14.860 -2.548 11.939 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -11.399 -2.994 12.418 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -12.706 -2.853 11.238 1.00 0.00 H new ATOM 1011 N TYR A 63 -10.002 -4.577 18.376 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.719 -5.996 18.229 1.00 0.00 C ATOM 1013 C TYR A 63 -9.379 -6.581 19.578 1.00 0.00 C ATOM 1014 O TYR A 63 -9.935 -7.590 19.987 1.00 0.00 O ATOM 1015 CB TYR A 63 -8.584 -6.227 17.233 1.00 0.00 C ATOM 1016 CG TYR A 63 -9.025 -6.156 15.787 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -9.983 -5.238 15.373 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -8.480 -7.005 14.836 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -10.383 -5.170 14.051 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -8.874 -6.944 13.513 1.00 0.00 C ATOM 1021 CZ TYR A 63 -9.825 -6.025 13.126 1.00 0.00 C ATOM 1022 OH TYR A 63 -10.219 -5.960 11.809 1.00 0.00 O ATOM 0 H TYR A 63 -9.187 -3.968 18.300 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.604 -6.496 17.837 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -7.805 -5.484 17.404 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -8.139 -7.204 17.421 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -10.422 -4.567 16.096 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -7.734 -7.727 15.135 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -11.129 -4.451 13.745 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -8.439 -7.613 12.786 1.00 0.00 H new ATOM 0 HH TYR A 63 -9.729 -6.630 11.288 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.506 -5.895 20.289 1.00 0.00 N ATOM 1033 CA HIS A 64 -8.131 -6.288 21.615 1.00 0.00 C ATOM 1034 C HIS A 64 -9.306 -6.004 22.551 1.00 0.00 C ATOM 1035 O HIS A 64 -9.335 -6.439 23.699 1.00 0.00 O ATOM 1036 CB HIS A 64 -6.902 -5.505 22.041 1.00 0.00 C ATOM 1037 CG HIS A 64 -7.274 -4.277 22.759 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -8.106 -3.363 22.203 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -6.986 -3.837 23.992 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -8.324 -2.392 23.049 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -7.654 -2.648 24.160 1.00 0.00 N ATOM 0 H HIS A 64 -8.042 -5.050 19.955 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.891 -7.351 21.650 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.275 -6.127 22.680 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.308 -5.250 21.163 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -6.350 -4.324 24.716 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -8.946 -1.527 22.871 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -7.636 -2.064 24.996 1.00 0.00 H new