USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 300 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 22 CYS SG : rot 130:sc= -0.453 USER MOD Set 1.2: A 25 CYS SG : rot 135:sc= 0.0271 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -2.48 X(o=-2.2,f=-2.3) USER MOD Set 1.4: A 47 HIS : no HE2:sc= 0.668 K(o=-2.2,f=-9.1!) USER MOD Set 2.1: A 11 CYS SG : rot 135:sc= 0.436 USER MOD Set 2.2: A 14 CYS SG : rot 180:sc= -0.82 USER MOD Set 2.3: A 31 CYS SG : rot -120:sc= 1.32 USER MOD Set 2.4: A 34 CYS SG : rot 72:sc= -3.34 USER MOD Single : A 12 CYS SG : rot -34:sc= 0.134 USER MOD Single : A 15 ASN : amide:sc= -1.27 X(o=-1.3,f=-0.81) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0607 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -5.24! K(o=-5.2!,f=-1.8) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -2.93 X(o=-2.9,f=-2.7) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0144 USER MOD Single : A 50 SER OG : rot 30:sc= 0.0061 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.211 -8.993 8.043 1.00 0.00 N ATOM 86 CA PRO A 9 -7.731 -8.252 6.890 1.00 0.00 C ATOM 87 C PRO A 9 -8.135 -6.826 7.251 1.00 0.00 C ATOM 88 O PRO A 9 -8.223 -5.958 6.384 1.00 0.00 O ATOM 89 CB PRO A 9 -8.959 -9.065 6.471 1.00 0.00 C ATOM 90 CG PRO A 9 -9.389 -9.769 7.711 1.00 0.00 C ATOM 91 CD PRO A 9 -8.130 -10.056 8.482 1.00 0.00 C ATOM 0 HA PRO A 9 -6.984 -8.145 6.104 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.749 -8.419 6.088 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.714 -9.773 5.679 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.071 -9.151 8.294 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.919 -10.691 7.472 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.301 -10.020 9.558 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.736 -11.047 8.254 1.00 0.00 H new ATOM 99 N TRP A 10 -8.378 -6.593 8.536 1.00 0.00 N ATOM 100 CA TRP A 10 -8.772 -5.272 9.011 1.00 0.00 C ATOM 101 C TRP A 10 -7.616 -4.585 9.731 1.00 0.00 C ATOM 102 O TRP A 10 -6.549 -5.172 9.913 1.00 0.00 O ATOM 103 CB TRP A 10 -9.977 -5.382 9.947 1.00 0.00 C ATOM 104 CG TRP A 10 -10.062 -6.701 10.653 1.00 0.00 C ATOM 105 CD1 TRP A 10 -9.051 -7.350 11.303 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.221 -7.533 10.778 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.512 -8.535 11.824 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.840 -8.670 11.517 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.544 -7.427 10.340 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.734 -9.692 11.824 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.430 -8.442 10.646 1.00 0.00 C ATOM 112 CH2 TRP A 10 -13.023 -9.562 11.383 1.00 0.00 C ATOM 0 H TRP A 10 -8.309 -7.301 9.267 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.047 -4.669 8.145 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.927 -4.584 10.688 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.890 -5.226 9.372 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.038 -6.985 11.394 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.955 -9.206 12.354 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.868 -6.567 9.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.421 -10.557 12.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.454 -8.371 10.311 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.740 -10.338 11.607 1.00 0.00 H new ATOM 123 N CYS A 11 -7.834 -3.339 10.138 1.00 0.00 N ATOM 124 CA CYS A 11 -6.810 -2.572 10.837 1.00 0.00 C ATOM 125 C CYS A 11 -6.159 -3.408 11.935 1.00 0.00 C ATOM 126 O CYS A 11 -6.844 -3.971 12.790 1.00 0.00 O ATOM 127 CB CYS A 11 -7.417 -1.303 11.439 1.00 0.00 C ATOM 128 SG CYS A 11 -6.189 -0.146 12.127 1.00 0.00 S ATOM 0 H CYS A 11 -8.711 -2.839 9.996 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.043 -2.293 10.114 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.994 -0.789 10.670 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.116 -1.585 12.227 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.471 1.064 11.745 1.00 0.00 H new ATOM 133 N CYS A 12 -4.833 -3.485 11.904 1.00 0.00 N ATOM 134 CA CYS A 12 -4.089 -4.253 12.896 1.00 0.00 C ATOM 135 C CYS A 12 -4.223 -3.628 14.280 1.00 0.00 C ATOM 136 O CYS A 12 -3.706 -4.158 15.264 1.00 0.00 O ATOM 137 CB CYS A 12 -2.613 -4.339 12.502 1.00 0.00 C ATOM 138 SG CYS A 12 -1.631 -5.431 13.556 1.00 0.00 S ATOM 0 H CYS A 12 -4.252 -3.025 11.203 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.508 -5.259 12.930 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.543 -4.687 11.471 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.181 -3.339 12.531 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.080 -5.377 14.775 1.00 0.00 H new ATOM 144 N ILE A 13 -4.917 -2.497 14.348 1.00 0.00 N ATOM 145 CA ILE A 13 -5.118 -1.799 15.612 1.00 0.00 C ATOM 146 C ILE A 13 -6.513 -2.063 16.170 1.00 0.00 C ATOM 147 O ILE A 13 -6.664 -2.664 17.234 1.00 0.00 O ATOM 148 CB ILE A 13 -4.920 -0.280 15.454 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.519 0.020 14.918 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.146 0.424 16.783 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.449 0.022 15.988 1.00 0.00 C ATOM 0 H ILE A 13 -5.350 -2.044 13.543 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.372 -2.184 16.307 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.651 0.095 14.737 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.262 -0.721 14.161 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.528 0.991 14.423 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.002 1.497 16.655 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.162 0.232 17.128 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.436 0.048 17.519 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.482 0.242 15.535 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.682 0.782 16.734 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.411 -0.956 16.467 1.00 0.00 H new ATOM 163 N CYS A 14 -7.530 -1.611 15.444 1.00 0.00 N ATOM 164 CA CYS A 14 -8.913 -1.799 15.864 1.00 0.00 C ATOM 165 C CYS A 14 -9.518 -3.037 15.208 1.00 0.00 C ATOM 166 O CYS A 14 -10.414 -3.671 15.764 1.00 0.00 O ATOM 167 CB CYS A 14 -9.746 -0.564 15.514 1.00 0.00 C ATOM 168 SG CYS A 14 -9.487 0.051 13.819 1.00 0.00 S ATOM 0 H CYS A 14 -7.422 -1.112 14.561 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.922 -1.941 16.945 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.802 -0.802 15.646 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.508 0.233 16.219 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.235 1.095 13.617 1.00 0.00 H new ATOM 173 N ASN A 15 -9.020 -3.375 14.023 1.00 0.00 N ATOM 174 CA ASN A 15 -9.511 -4.537 13.291 1.00 0.00 C ATOM 175 C ASN A 15 -10.943 -4.315 12.815 1.00 0.00 C ATOM 176 O ASN A 15 -11.745 -5.247 12.776 1.00 0.00 O ATOM 177 CB ASN A 15 -9.442 -5.787 14.172 1.00 0.00 C ATOM 178 CG ASN A 15 -8.181 -5.832 15.013 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.225 -5.636 16.228 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.049 -6.092 14.369 1.00 0.00 N ATOM 0 H ASN A 15 -8.277 -2.861 13.549 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.875 -4.680 12.417 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.313 -5.816 14.826 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.487 -6.675 13.542 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.169 -6.136 14.882 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.060 -6.248 13.361 1.00 0.00 H new ATOM 187 N GLU A 16 -11.255 -3.074 12.455 1.00 0.00 N ATOM 188 CA GLU A 16 -12.591 -2.730 11.981 1.00 0.00 C ATOM 189 C GLU A 16 -12.639 -2.708 10.456 1.00 0.00 C ATOM 190 O GLU A 16 -13.433 -3.418 9.840 1.00 0.00 O ATOM 191 CB GLU A 16 -13.018 -1.369 12.536 1.00 0.00 C ATOM 192 CG GLU A 16 -13.293 -1.380 14.030 1.00 0.00 C ATOM 193 CD GLU A 16 -13.970 -0.110 14.507 1.00 0.00 C ATOM 194 OE1 GLU A 16 -13.374 0.976 14.346 1.00 0.00 O ATOM 195 OE2 GLU A 16 -15.095 -0.201 15.042 1.00 0.00 O ATOM 0 H GLU A 16 -10.602 -2.291 12.482 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.283 -3.493 12.337 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.237 -0.639 12.324 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -13.915 -1.038 12.012 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.922 -2.236 14.274 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.354 -1.511 14.568 1.00 0.00 H new ATOM 202 N ASP A 17 -11.784 -1.888 9.855 1.00 0.00 N ATOM 203 CA ASP A 17 -11.728 -1.773 8.403 1.00 0.00 C ATOM 204 C ASP A 17 -10.420 -1.126 7.959 1.00 0.00 C ATOM 205 O ASP A 17 -10.236 0.083 8.096 1.00 0.00 O ATOM 206 CB ASP A 17 -12.915 -0.957 7.888 1.00 0.00 C ATOM 207 CG ASP A 17 -13.226 0.234 8.773 1.00 0.00 C ATOM 208 OD1 ASP A 17 -12.343 1.103 8.929 1.00 0.00 O ATOM 209 OD2 ASP A 17 -14.352 0.296 9.310 1.00 0.00 O ATOM 0 H ASP A 17 -11.120 -1.293 10.351 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.777 -2.777 7.982 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -12.702 -0.609 6.877 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -13.794 -1.599 7.826 1.00 0.00 H new ATOM 214 N ALA A 18 -9.513 -1.940 7.428 1.00 0.00 N ATOM 215 CA ALA A 18 -8.223 -1.448 6.963 1.00 0.00 C ATOM 216 C ALA A 18 -8.340 -0.822 5.578 1.00 0.00 C ATOM 217 O ALA A 18 -8.854 -1.442 4.646 1.00 0.00 O ATOM 218 CB ALA A 18 -7.201 -2.575 6.950 1.00 0.00 C ATOM 0 H ALA A 18 -9.649 -2.944 7.309 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.887 -0.675 7.655 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.242 -2.193 6.600 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.087 -2.974 7.958 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.541 -3.367 6.282 1.00 0.00 H new ATOM 224 N THR A 19 -7.862 0.412 5.448 1.00 0.00 N ATOM 225 CA THR A 19 -7.915 1.123 4.177 1.00 0.00 C ATOM 226 C THR A 19 -6.514 1.427 3.658 1.00 0.00 C ATOM 227 O THR A 19 -6.350 1.951 2.555 1.00 0.00 O ATOM 228 CB THR A 19 -8.701 2.441 4.303 1.00 0.00 C ATOM 229 OG1 THR A 19 -7.979 3.366 5.124 1.00 0.00 O ATOM 230 CG2 THR A 19 -10.079 2.194 4.899 1.00 0.00 C ATOM 0 H THR A 19 -7.434 0.940 6.208 1.00 0.00 H new ATOM 0 HA THR A 19 -8.427 0.470 3.471 1.00 0.00 H new ATOM 0 HB THR A 19 -8.824 2.862 3.305 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.485 4.202 5.198 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.616 3.139 4.978 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.637 1.513 4.256 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.973 1.753 5.890 1.00 0.00 H new ATOM 238 N LEU A 20 -5.507 1.096 4.459 1.00 0.00 N ATOM 239 CA LEU A 20 -4.119 1.334 4.080 1.00 0.00 C ATOM 240 C LEU A 20 -3.245 0.133 4.431 1.00 0.00 C ATOM 241 O LEU A 20 -3.555 -0.624 5.351 1.00 0.00 O ATOM 242 CB LEU A 20 -3.587 2.587 4.777 1.00 0.00 C ATOM 243 CG LEU A 20 -4.483 3.824 4.709 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.230 4.732 5.902 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.256 4.577 3.406 1.00 0.00 C ATOM 0 H LEU A 20 -5.626 0.662 5.374 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.083 1.483 3.001 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.411 2.348 5.826 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.620 2.839 4.341 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.523 3.498 4.740 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.876 5.607 5.837 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.444 4.190 6.823 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.187 5.050 5.902 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.902 5.454 3.375 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.214 4.891 3.344 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.489 3.925 2.564 1.00 0.00 H new ATOM 257 N ARG A 21 -2.152 -0.032 3.693 1.00 0.00 N ATOM 258 CA ARG A 21 -1.233 -1.140 3.927 1.00 0.00 C ATOM 259 C ARG A 21 0.204 -0.640 4.035 1.00 0.00 C ATOM 260 O ARG A 21 0.840 -0.322 3.029 1.00 0.00 O ATOM 261 CB ARG A 21 -1.344 -2.169 2.800 1.00 0.00 C ATOM 262 CG ARG A 21 -0.162 -3.122 2.728 1.00 0.00 C ATOM 263 CD ARG A 21 0.084 -3.598 1.305 1.00 0.00 C ATOM 264 NE ARG A 21 -0.573 -4.874 1.034 1.00 0.00 N ATOM 265 CZ ARG A 21 -0.194 -5.706 0.070 1.00 0.00 C ATOM 266 NH1 ARG A 21 0.832 -5.397 -0.710 1.00 0.00 N ATOM 267 NH2 ARG A 21 -0.842 -6.849 -0.115 1.00 0.00 N ATOM 0 H ARG A 21 -1.881 0.587 2.929 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.506 -1.614 4.870 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.258 -2.747 2.936 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.436 -1.645 1.849 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.731 -2.625 3.106 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.346 -3.981 3.373 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.279 -2.847 0.604 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.156 -3.699 1.137 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.366 -5.141 1.617 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.332 -4.519 -0.571 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.121 -6.037 -1.450 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.632 -7.090 0.483 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.550 -7.487 -0.856 1.00 0.00 H new ATOM 281 N CYS A 22 0.711 -0.573 5.262 1.00 0.00 N ATOM 282 CA CYS A 22 2.073 -0.111 5.503 1.00 0.00 C ATOM 283 C CYS A 22 3.089 -1.159 5.059 1.00 0.00 C ATOM 284 O CYS A 22 3.032 -2.312 5.484 1.00 0.00 O ATOM 285 CB CYS A 22 2.269 0.211 6.985 1.00 0.00 C ATOM 286 SG CYS A 22 3.864 1.005 7.369 1.00 0.00 S ATOM 0 H CYS A 22 0.199 -0.833 6.105 1.00 0.00 H new ATOM 0 HA CYS A 22 2.233 0.794 4.918 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.461 0.865 7.314 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.187 -0.711 7.560 1.00 0.00 H new ATOM 0 HG CYS A 22 3.658 2.068 8.089 1.00 0.00 H new ATOM 291 N ALA A 23 4.019 -0.749 4.203 1.00 0.00 N ATOM 292 CA ALA A 23 5.049 -1.651 3.704 1.00 0.00 C ATOM 293 C ALA A 23 6.155 -1.846 4.735 1.00 0.00 C ATOM 294 O ALA A 23 6.675 -2.948 4.901 1.00 0.00 O ATOM 295 CB ALA A 23 5.628 -1.121 2.400 1.00 0.00 C ATOM 0 H ALA A 23 4.080 0.202 3.841 1.00 0.00 H new ATOM 0 HA ALA A 23 4.588 -2.621 3.517 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.396 -1.805 2.039 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.835 -1.040 1.656 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.068 -0.138 2.570 1.00 0.00 H new ATOM 301 N GLY A 24 6.510 -0.767 5.426 1.00 0.00 N ATOM 302 CA GLY A 24 7.553 -0.840 6.433 1.00 0.00 C ATOM 303 C GLY A 24 7.153 -1.692 7.621 1.00 0.00 C ATOM 304 O GLY A 24 8.007 -2.158 8.376 1.00 0.00 O ATOM 0 H GLY A 24 6.094 0.157 5.306 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.458 -1.249 5.985 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.794 0.166 6.776 1.00 0.00 H new ATOM 308 N CYS A 25 5.851 -1.895 7.790 1.00 0.00 N ATOM 309 CA CYS A 25 5.338 -2.694 8.896 1.00 0.00 C ATOM 310 C CYS A 25 4.940 -4.089 8.420 1.00 0.00 C ATOM 311 O CYS A 25 4.086 -4.741 9.022 1.00 0.00 O ATOM 312 CB CYS A 25 4.136 -2.001 9.539 1.00 0.00 C ATOM 313 SG CYS A 25 4.578 -0.779 10.816 1.00 0.00 S ATOM 0 H CYS A 25 5.131 -1.517 7.174 1.00 0.00 H new ATOM 0 HA CYS A 25 6.131 -2.794 9.638 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.557 -1.504 8.760 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.489 -2.757 9.983 1.00 0.00 H new ATOM 0 HG CYS A 25 3.874 0.301 10.645 1.00 0.00 H new ATOM 318 N ASP A 26 5.565 -4.540 7.338 1.00 0.00 N ATOM 319 CA ASP A 26 5.278 -5.857 6.783 1.00 0.00 C ATOM 320 C ASP A 26 3.887 -5.892 6.157 1.00 0.00 C ATOM 321 O ASP A 26 3.134 -6.846 6.346 1.00 0.00 O ATOM 322 CB ASP A 26 5.389 -6.928 7.869 1.00 0.00 C ATOM 323 CG ASP A 26 5.537 -8.323 7.294 1.00 0.00 C ATOM 324 OD1 ASP A 26 6.326 -8.491 6.341 1.00 0.00 O ATOM 325 OD2 ASP A 26 4.863 -9.246 7.797 1.00 0.00 O ATOM 0 H ASP A 26 6.274 -4.013 6.828 1.00 0.00 H new ATOM 0 HA ASP A 26 6.013 -6.063 6.005 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.246 -6.708 8.506 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.503 -6.892 8.503 1.00 0.00 H new ATOM 330 N GLY A 27 3.552 -4.842 5.413 1.00 0.00 N ATOM 331 CA GLY A 27 2.252 -4.772 4.772 1.00 0.00 C ATOM 332 C GLY A 27 1.112 -4.763 5.772 1.00 0.00 C ATOM 333 O GLY A 27 0.015 -5.237 5.478 1.00 0.00 O ATOM 0 H GLY A 27 4.158 -4.039 5.243 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.201 -3.872 4.159 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.135 -5.622 4.100 1.00 0.00 H new ATOM 337 N ASP A 28 1.373 -4.223 6.958 1.00 0.00 N ATOM 338 CA ASP A 28 0.361 -4.154 8.006 1.00 0.00 C ATOM 339 C ASP A 28 -0.806 -3.271 7.577 1.00 0.00 C ATOM 340 O ASP A 28 -0.630 -2.084 7.297 1.00 0.00 O ATOM 341 CB ASP A 28 0.973 -3.619 9.301 1.00 0.00 C ATOM 342 CG ASP A 28 1.543 -4.722 10.171 1.00 0.00 C ATOM 343 OD1 ASP A 28 1.210 -5.901 9.928 1.00 0.00 O ATOM 344 OD2 ASP A 28 2.321 -4.407 11.096 1.00 0.00 O ATOM 0 H ASP A 28 2.276 -3.827 7.217 1.00 0.00 H new ATOM 0 HA ASP A 28 -0.015 -5.162 8.181 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.762 -2.907 9.059 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.213 -3.075 9.861 1.00 0.00 H new ATOM 349 N LEU A 29 -1.998 -3.856 7.526 1.00 0.00 N ATOM 350 CA LEU A 29 -3.195 -3.122 7.130 1.00 0.00 C ATOM 351 C LEU A 29 -3.671 -2.209 8.255 1.00 0.00 C ATOM 352 O LEU A 29 -4.044 -2.676 9.332 1.00 0.00 O ATOM 353 CB LEU A 29 -4.309 -4.096 6.743 1.00 0.00 C ATOM 354 CG LEU A 29 -3.918 -5.213 5.774 1.00 0.00 C ATOM 355 CD1 LEU A 29 -5.114 -6.103 5.474 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.349 -4.629 4.489 1.00 0.00 C ATOM 0 H LEU A 29 -2.161 -4.837 7.754 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.944 -2.505 6.267 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.698 -4.552 7.653 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.125 -3.526 6.298 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.147 -5.823 6.245 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.816 -6.892 4.783 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.477 -6.549 6.400 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.908 -5.507 5.024 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.076 -5.438 3.811 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.098 -3.995 4.014 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.465 -4.035 4.720 1.00 0.00 H new ATOM 368 N TYR A 30 -3.657 -0.906 7.998 1.00 0.00 N ATOM 369 CA TYR A 30 -4.087 0.073 8.989 1.00 0.00 C ATOM 370 C TYR A 30 -5.309 0.845 8.498 1.00 0.00 C ATOM 371 O TYR A 30 -5.738 0.689 7.355 1.00 0.00 O ATOM 372 CB TYR A 30 -2.949 1.045 9.304 1.00 0.00 C ATOM 373 CG TYR A 30 -1.942 0.499 10.291 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.140 0.631 11.660 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.793 -0.148 9.855 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.223 0.135 12.565 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.130 -0.649 10.753 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.090 -0.505 12.107 1.00 0.00 C ATOM 379 OH TYR A 30 0.827 -1.001 13.005 1.00 0.00 O ATOM 0 H TYR A 30 -3.353 -0.503 7.112 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.360 -0.464 9.898 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.435 1.302 8.378 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.371 1.968 9.701 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.027 1.130 12.022 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.618 -0.262 8.795 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.392 0.247 13.626 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.018 -1.150 10.397 1.00 0.00 H new ATOM 0 HH TYR A 30 1.566 -1.423 12.519 1.00 0.00 H new ATOM 389 N CYS A 31 -5.864 1.678 9.372 1.00 0.00 N ATOM 390 CA CYS A 31 -7.036 2.475 9.030 1.00 0.00 C ATOM 391 C CYS A 31 -6.651 3.933 8.791 1.00 0.00 C ATOM 392 O CYS A 31 -5.470 4.277 8.766 1.00 0.00 O ATOM 393 CB CYS A 31 -8.080 2.388 10.144 1.00 0.00 C ATOM 394 SG CYS A 31 -7.451 2.849 11.791 1.00 0.00 S ATOM 0 H CYS A 31 -5.521 1.819 10.322 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.462 2.074 8.110 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.919 3.037 9.893 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.466 1.370 10.186 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.576 1.840 12.601 1.00 0.00 H new ATOM 399 N ALA A 32 -7.657 4.783 8.617 1.00 0.00 N ATOM 400 CA ALA A 32 -7.425 6.203 8.383 1.00 0.00 C ATOM 401 C ALA A 32 -7.284 6.961 9.699 1.00 0.00 C ATOM 402 O ALA A 32 -6.974 8.152 9.709 1.00 0.00 O ATOM 403 CB ALA A 32 -8.555 6.792 7.551 1.00 0.00 C ATOM 0 H ALA A 32 -8.641 4.513 8.634 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.490 6.307 7.832 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.369 7.853 7.384 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.607 6.277 6.592 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.500 6.668 8.081 1.00 0.00 H new ATOM 409 N ARG A 33 -7.513 6.262 10.806 1.00 0.00 N ATOM 410 CA ARG A 33 -7.412 6.870 12.127 1.00 0.00 C ATOM 411 C ARG A 33 -6.126 6.441 12.826 1.00 0.00 C ATOM 412 O ARG A 33 -5.150 7.192 12.870 1.00 0.00 O ATOM 413 CB ARG A 33 -8.622 6.487 12.981 1.00 0.00 C ATOM 414 CG ARG A 33 -8.577 7.055 14.390 1.00 0.00 C ATOM 415 CD ARG A 33 -7.748 6.181 15.318 1.00 0.00 C ATOM 416 NE ARG A 33 -8.207 6.262 16.702 1.00 0.00 N ATOM 417 CZ ARG A 33 -9.215 5.545 17.186 1.00 0.00 C ATOM 418 NH1 ARG A 33 -9.865 4.697 16.401 1.00 0.00 N ATOM 419 NH2 ARG A 33 -9.573 5.674 18.457 1.00 0.00 N ATOM 0 H ARG A 33 -7.770 5.275 10.814 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.392 7.953 12.001 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.529 6.835 12.487 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.686 5.400 13.038 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.157 8.061 14.365 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.591 7.143 14.781 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.796 5.146 14.980 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.703 6.485 15.264 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.727 6.905 17.332 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.591 4.594 15.424 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.639 4.147 16.774 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.074 6.324 19.064 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.347 5.123 18.827 1.00 0.00 H new ATOM 433 N CYS A 34 -6.131 5.230 13.373 1.00 0.00 N ATOM 434 CA CYS A 34 -4.966 4.701 14.072 1.00 0.00 C ATOM 435 C CYS A 34 -3.680 5.061 13.334 1.00 0.00 C ATOM 436 O CYS A 34 -2.669 5.392 13.954 1.00 0.00 O ATOM 437 CB CYS A 34 -5.078 3.182 14.213 1.00 0.00 C ATOM 438 SG CYS A 34 -6.621 2.619 15.001 1.00 0.00 S ATOM 0 H CYS A 34 -6.930 4.596 13.346 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.932 5.150 15.065 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.002 2.730 13.224 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.232 2.819 14.796 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.614 2.787 14.179 1.00 0.00 H new ATOM 443 N PHE A 35 -3.726 4.995 12.008 1.00 0.00 N ATOM 444 CA PHE A 35 -2.565 5.313 11.185 1.00 0.00 C ATOM 445 C PHE A 35 -2.168 6.777 11.348 1.00 0.00 C ATOM 446 O PHE A 35 -1.035 7.087 11.718 1.00 0.00 O ATOM 447 CB PHE A 35 -2.858 5.013 9.714 1.00 0.00 C ATOM 448 CG PHE A 35 -1.664 5.181 8.819 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.590 4.310 8.902 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.615 6.211 7.893 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.510 4.463 8.080 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.518 6.370 7.068 1.00 0.00 C ATOM 453 CZ PHE A 35 0.546 5.493 7.161 1.00 0.00 C ATOM 0 H PHE A 35 -4.555 4.724 11.480 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.734 4.690 11.517 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.227 3.991 9.626 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.656 5.671 9.369 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.613 3.502 9.618 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.445 6.898 7.815 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.341 3.777 8.156 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.492 7.178 6.352 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.404 5.613 6.516 1.00 0.00 H new ATOM 463 N ARG A 36 -3.109 7.674 11.070 1.00 0.00 N ATOM 464 CA ARG A 36 -2.858 9.105 11.183 1.00 0.00 C ATOM 465 C ARG A 36 -2.606 9.500 12.635 1.00 0.00 C ATOM 466 O ARG A 36 -2.268 10.646 12.927 1.00 0.00 O ATOM 467 CB ARG A 36 -4.042 9.898 10.626 1.00 0.00 C ATOM 468 CG ARG A 36 -4.374 9.563 9.181 1.00 0.00 C ATOM 469 CD ARG A 36 -5.238 10.639 8.544 1.00 0.00 C ATOM 470 NE ARG A 36 -4.509 11.892 8.365 1.00 0.00 N ATOM 471 CZ ARG A 36 -4.504 12.873 9.260 1.00 0.00 C ATOM 472 NH1 ARG A 36 -5.184 12.747 10.391 1.00 0.00 N ATOM 473 NH2 ARG A 36 -3.816 13.983 9.025 1.00 0.00 N ATOM 0 H ARG A 36 -4.052 7.434 10.765 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.967 9.339 10.601 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.919 9.708 11.245 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.823 10.963 10.702 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.452 9.451 8.611 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.893 8.606 9.138 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.599 10.289 7.577 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.115 10.816 9.167 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.975 12.020 7.506 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.713 11.895 10.576 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.178 13.502 11.076 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.291 14.083 8.156 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.813 14.736 9.713 1.00 0.00 H new ATOM 487 N GLU A 37 -2.773 8.541 13.541 1.00 0.00 N ATOM 488 CA GLU A 37 -2.565 8.790 14.963 1.00 0.00 C ATOM 489 C GLU A 37 -1.117 8.511 15.358 1.00 0.00 C ATOM 490 O GLU A 37 -0.510 9.273 16.108 1.00 0.00 O ATOM 491 CB GLU A 37 -3.509 7.923 15.798 1.00 0.00 C ATOM 492 CG GLU A 37 -4.937 8.441 15.838 1.00 0.00 C ATOM 493 CD GLU A 37 -5.688 7.988 17.075 1.00 0.00 C ATOM 494 OE1 GLU A 37 -5.293 6.963 17.667 1.00 0.00 O ATOM 495 OE2 GLU A 37 -6.672 8.660 17.449 1.00 0.00 O ATOM 0 H GLU A 37 -3.051 7.586 13.316 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.781 9.841 15.157 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.510 6.910 15.395 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.126 7.860 16.816 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.925 9.530 15.803 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.468 8.099 14.950 1.00 0.00 H new ATOM 502 N GLY A 38 -0.572 7.411 14.846 1.00 0.00 N ATOM 503 CA GLY A 38 0.799 7.050 15.156 1.00 0.00 C ATOM 504 C GLY A 38 1.718 7.179 13.958 1.00 0.00 C ATOM 505 O GLY A 38 2.874 7.581 14.093 1.00 0.00 O ATOM 0 H GLY A 38 -1.055 6.764 14.223 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.166 7.686 15.961 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.827 6.024 15.523 1.00 0.00 H new ATOM 509 N HIS A 39 1.205 6.835 12.781 1.00 0.00 N ATOM 510 CA HIS A 39 1.989 6.913 11.553 1.00 0.00 C ATOM 511 C HIS A 39 1.942 8.321 10.968 1.00 0.00 C ATOM 512 O HIS A 39 1.787 8.497 9.759 1.00 0.00 O ATOM 513 CB HIS A 39 1.471 5.905 10.527 1.00 0.00 C ATOM 514 CG HIS A 39 1.891 4.495 10.809 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.173 3.644 11.622 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.961 3.787 10.378 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.785 2.474 11.681 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.872 2.535 10.934 1.00 0.00 N ATOM 0 H HIS A 39 0.250 6.500 12.651 1.00 0.00 H new ATOM 0 HA HIS A 39 3.024 6.673 11.796 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.382 5.953 10.500 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.827 6.191 9.537 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.305 3.880 12.103 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.740 4.141 9.719 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.453 1.615 12.244 1.00 0.00 H new ATOM 526 N ASP A 40 2.077 9.321 11.832 1.00 0.00 N ATOM 527 CA ASP A 40 2.050 10.714 11.401 1.00 0.00 C ATOM 528 C ASP A 40 3.171 11.509 12.064 1.00 0.00 C ATOM 529 O ASP A 40 3.315 12.708 11.831 1.00 0.00 O ATOM 530 CB ASP A 40 0.697 11.346 11.729 1.00 0.00 C ATOM 531 CG ASP A 40 0.385 12.537 10.845 1.00 0.00 C ATOM 532 OD1 ASP A 40 1.116 13.546 10.928 1.00 0.00 O ATOM 533 OD2 ASP A 40 -0.590 12.460 10.069 1.00 0.00 O ATOM 0 H ASP A 40 2.206 9.193 12.836 1.00 0.00 H new ATOM 0 HA ASP A 40 2.201 10.738 10.322 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.087 10.598 11.616 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.689 11.660 12.773 1.00 0.00 H new ATOM 538 N ASN A 41 3.961 10.832 12.890 1.00 0.00 N ATOM 539 CA ASN A 41 5.068 11.476 13.588 1.00 0.00 C ATOM 540 C ASN A 41 6.335 10.629 13.497 1.00 0.00 C ATOM 541 O ASN A 41 7.448 11.155 13.513 1.00 0.00 O ATOM 542 CB ASN A 41 4.705 11.714 15.055 1.00 0.00 C ATOM 543 CG ASN A 41 3.438 10.986 15.462 1.00 0.00 C ATOM 544 OD1 ASN A 41 2.525 11.579 16.037 1.00 0.00 O ATOM 545 ND2 ASN A 41 3.378 9.693 15.166 1.00 0.00 N ATOM 0 H ASN A 41 3.856 9.838 13.093 1.00 0.00 H new ATOM 0 HA ASN A 41 5.258 12.436 13.108 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.529 11.386 15.688 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.578 12.783 15.226 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.551 9.150 15.416 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.159 9.242 14.688 1.00 0.00 H new ATOM 552 N PHE A 42 6.156 9.316 13.403 1.00 0.00 N ATOM 553 CA PHE A 42 7.284 8.396 13.310 1.00 0.00 C ATOM 554 C PHE A 42 8.062 8.618 12.017 1.00 0.00 C ATOM 555 O PHE A 42 7.779 9.548 11.261 1.00 0.00 O ATOM 556 CB PHE A 42 6.795 6.948 13.381 1.00 0.00 C ATOM 557 CG PHE A 42 7.814 5.997 13.941 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.304 6.165 15.226 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.282 4.937 13.183 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.243 5.293 15.744 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.221 4.061 13.695 1.00 0.00 C ATOM 562 CZ PHE A 42 9.701 4.239 14.978 1.00 0.00 C ATOM 0 H PHE A 42 5.241 8.865 13.389 1.00 0.00 H new ATOM 0 HA PHE A 42 7.949 8.590 14.152 1.00 0.00 H new ATOM 0 HB2 PHE A 42 5.895 6.907 13.995 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.514 6.619 12.381 1.00 0.00 H new ATOM 0 HD1 PHE A 42 7.948 6.987 15.830 1.00 0.00 H new ATOM 0 HD2 PHE A 42 7.909 4.793 12.180 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.618 5.436 16.747 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.579 3.239 13.093 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.433 3.555 15.381 1.00 0.00 H new ATOM 572 N ASP A 43 9.045 7.759 11.770 1.00 0.00 N ATOM 573 CA ASP A 43 9.865 7.861 10.568 1.00 0.00 C ATOM 574 C ASP A 43 9.113 7.334 9.350 1.00 0.00 C ATOM 575 O ASP A 43 9.680 6.630 8.513 1.00 0.00 O ATOM 576 CB ASP A 43 11.172 7.087 10.750 1.00 0.00 C ATOM 577 CG ASP A 43 12.195 7.860 11.558 1.00 0.00 C ATOM 578 OD1 ASP A 43 11.928 8.134 12.748 1.00 0.00 O ATOM 579 OD2 ASP A 43 13.263 8.192 11.002 1.00 0.00 O ATOM 0 H ASP A 43 9.293 6.985 12.386 1.00 0.00 H new ATOM 0 HA ASP A 43 10.094 8.914 10.403 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.963 6.139 11.245 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.590 6.850 9.772 1.00 0.00 H new ATOM 584 N LEU A 44 7.833 7.677 9.258 1.00 0.00 N ATOM 585 CA LEU A 44 7.001 7.238 8.143 1.00 0.00 C ATOM 586 C LEU A 44 7.675 7.542 6.808 1.00 0.00 C ATOM 587 O LEU A 44 7.353 6.936 5.786 1.00 0.00 O ATOM 588 CB LEU A 44 5.632 7.918 8.202 1.00 0.00 C ATOM 589 CG LEU A 44 4.898 7.831 9.541 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.292 6.565 10.285 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.186 9.062 10.388 1.00 0.00 C ATOM 0 H LEU A 44 7.348 8.258 9.942 1.00 0.00 H new ATOM 0 HA LEU A 44 6.867 6.159 8.225 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.760 8.970 7.948 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.997 7.479 7.433 1.00 0.00 H new ATOM 0 HG LEU A 44 3.827 7.793 9.344 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.760 6.521 11.235 1.00 0.00 H new ATOM 0 HD12 LEU A 44 5.033 5.694 9.683 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.366 6.572 10.471 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.656 8.983 11.337 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.257 9.132 10.576 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.852 9.954 9.859 1.00 0.00 H new ATOM 603 N LYS A 45 8.614 8.482 6.826 1.00 0.00 N ATOM 604 CA LYS A 45 9.337 8.865 5.619 1.00 0.00 C ATOM 605 C LYS A 45 9.680 7.639 4.779 1.00 0.00 C ATOM 606 O LYS A 45 9.808 7.729 3.558 1.00 0.00 O ATOM 607 CB LYS A 45 10.616 9.621 5.984 1.00 0.00 C ATOM 608 CG LYS A 45 11.742 8.718 6.457 1.00 0.00 C ATOM 609 CD LYS A 45 12.839 9.510 7.150 1.00 0.00 C ATOM 610 CE LYS A 45 14.159 8.755 7.146 1.00 0.00 C ATOM 611 NZ LYS A 45 15.326 9.678 7.203 1.00 0.00 N ATOM 0 H LYS A 45 8.892 8.993 7.664 1.00 0.00 H new ATOM 0 HA LYS A 45 8.692 9.518 5.031 1.00 0.00 H new ATOM 0 HB2 LYS A 45 10.955 10.186 5.115 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.389 10.345 6.766 1.00 0.00 H new ATOM 0 HG2 LYS A 45 11.345 7.969 7.142 1.00 0.00 H new ATOM 0 HG3 LYS A 45 12.161 8.182 5.606 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.967 10.471 6.651 1.00 0.00 H new ATOM 0 HD3 LYS A 45 12.543 9.722 8.177 1.00 0.00 H new ATOM 0 HE2 LYS A 45 14.191 8.076 7.998 1.00 0.00 H new ATOM 0 HE3 LYS A 45 14.224 8.142 6.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 16.207 9.125 7.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 15.310 10.310 6.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 15.278 10.245 8.073 1.00 0.00 H new ATOM 625 N GLU A 46 9.827 6.495 5.441 1.00 0.00 N ATOM 626 CA GLU A 46 10.155 5.252 4.753 1.00 0.00 C ATOM 627 C GLU A 46 8.923 4.363 4.619 1.00 0.00 C ATOM 628 O GLU A 46 8.768 3.642 3.633 1.00 0.00 O ATOM 629 CB GLU A 46 11.258 4.504 5.504 1.00 0.00 C ATOM 630 CG GLU A 46 12.547 5.297 5.641 1.00 0.00 C ATOM 631 CD GLU A 46 13.257 5.490 4.315 1.00 0.00 C ATOM 632 OE1 GLU A 46 13.869 4.520 3.822 1.00 0.00 O ATOM 633 OE2 GLU A 46 13.200 6.613 3.771 1.00 0.00 O ATOM 0 H GLU A 46 9.724 6.404 6.452 1.00 0.00 H new ATOM 0 HA GLU A 46 10.511 5.503 3.754 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.895 4.242 6.498 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.470 3.569 4.985 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.325 6.272 6.075 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.213 4.783 6.334 1.00 0.00 H new ATOM 640 N HIS A 47 8.048 4.419 5.618 1.00 0.00 N ATOM 641 CA HIS A 47 6.828 3.619 5.613 1.00 0.00 C ATOM 642 C HIS A 47 5.916 4.028 4.460 1.00 0.00 C ATOM 643 O HIS A 47 5.120 4.958 4.587 1.00 0.00 O ATOM 644 CB HIS A 47 6.088 3.770 6.943 1.00 0.00 C ATOM 645 CG HIS A 47 6.846 3.226 8.115 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.344 2.249 8.948 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.077 3.528 8.590 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.233 1.974 9.886 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.294 2.736 9.691 1.00 0.00 N ATOM 0 H HIS A 47 8.161 5.010 6.442 1.00 0.00 H new ATOM 0 HA HIS A 47 7.108 2.574 5.479 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.878 4.826 7.115 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.127 3.261 6.874 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.429 1.807 8.855 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.761 4.256 8.180 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.113 1.249 10.678 1.00 0.00 H new ATOM 657 N GLN A 48 6.038 3.327 3.338 1.00 0.00 N ATOM 658 CA GLN A 48 5.225 3.618 2.163 1.00 0.00 C ATOM 659 C GLN A 48 3.963 2.763 2.149 1.00 0.00 C ATOM 660 O GLN A 48 4.010 1.572 1.837 1.00 0.00 O ATOM 661 CB GLN A 48 6.033 3.378 0.886 1.00 0.00 C ATOM 662 CG GLN A 48 6.881 4.569 0.470 1.00 0.00 C ATOM 663 CD GLN A 48 8.239 4.581 1.144 1.00 0.00 C ATOM 664 OE1 GLN A 48 8.976 3.595 1.101 1.00 0.00 O ATOM 665 NE2 GLN A 48 8.579 5.701 1.772 1.00 0.00 N ATOM 0 H GLN A 48 6.692 2.553 3.218 1.00 0.00 H new ATOM 0 HA GLN A 48 4.930 4.667 2.206 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.682 2.514 1.033 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.349 3.128 0.075 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.016 4.554 -0.611 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.351 5.490 0.712 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.938 6.494 1.783 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.481 5.768 2.243 1.00 0.00 H new ATOM 674 N THR A 49 2.834 3.377 2.489 1.00 0.00 N ATOM 675 CA THR A 49 1.559 2.672 2.517 1.00 0.00 C ATOM 676 C THR A 49 0.915 2.645 1.136 1.00 0.00 C ATOM 677 O THR A 49 1.385 3.303 0.208 1.00 0.00 O ATOM 678 CB THR A 49 0.580 3.320 3.515 1.00 0.00 C ATOM 679 OG1 THR A 49 0.612 4.745 3.376 1.00 0.00 O ATOM 680 CG2 THR A 49 0.931 2.936 4.944 1.00 0.00 C ATOM 0 H THR A 49 2.777 4.362 2.749 1.00 0.00 H new ATOM 0 HA THR A 49 1.770 1.651 2.837 1.00 0.00 H new ATOM 0 HB THR A 49 -0.424 2.956 3.295 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.014 5.150 4.012 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.226 3.405 5.630 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.877 1.853 5.053 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.941 3.274 5.174 1.00 0.00 H new ATOM 688 N SER A 50 -0.164 1.879 1.006 1.00 0.00 N ATOM 689 CA SER A 50 -0.871 1.764 -0.265 1.00 0.00 C ATOM 690 C SER A 50 -2.374 1.635 -0.040 1.00 0.00 C ATOM 691 O SER A 50 -2.836 1.242 1.031 1.00 0.00 O ATOM 692 CB SER A 50 -0.356 0.558 -1.052 1.00 0.00 C ATOM 693 OG SER A 50 0.737 0.917 -1.879 1.00 0.00 O ATOM 0 H SER A 50 -0.567 1.329 1.765 1.00 0.00 H new ATOM 0 HA SER A 50 -0.684 2.671 -0.840 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.050 -0.227 -0.361 1.00 0.00 H new ATOM 0 HB3 SER A 50 -1.160 0.149 -1.664 1.00 0.00 H new ATOM 0 HG SER A 50 1.227 1.660 -1.469 1.00 0.00 H new ATOM 699 N PRO A 51 -3.158 1.974 -1.075 1.00 0.00 N ATOM 700 CA PRO A 51 -4.621 1.905 -1.016 1.00 0.00 C ATOM 701 C PRO A 51 -5.132 0.468 -0.973 1.00 0.00 C ATOM 702 O PRO A 51 -5.507 -0.098 -2.000 1.00 0.00 O ATOM 703 CB PRO A 51 -5.061 2.590 -2.312 1.00 0.00 C ATOM 704 CG PRO A 51 -3.909 2.419 -3.241 1.00 0.00 C ATOM 705 CD PRO A 51 -2.675 2.451 -2.382 1.00 0.00 C ATOM 0 HA PRO A 51 -5.015 2.374 -0.115 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -5.965 2.133 -2.714 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.283 3.644 -2.147 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -3.982 1.477 -3.784 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -3.887 3.215 -3.986 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.891 1.807 -2.780 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.258 3.456 -2.314 1.00 0.00 H new ATOM 713 N TYR A 52 -5.143 -0.115 0.220 1.00 0.00 N ATOM 714 CA TYR A 52 -5.607 -1.487 0.396 1.00 0.00 C ATOM 715 C TYR A 52 -7.127 -1.538 0.506 1.00 0.00 C ATOM 716 O TYR A 52 -7.750 -0.647 1.084 1.00 0.00 O ATOM 717 CB TYR A 52 -4.972 -2.106 1.642 1.00 0.00 C ATOM 718 CG TYR A 52 -5.217 -3.592 1.772 1.00 0.00 C ATOM 719 CD1 TYR A 52 -4.497 -4.504 1.010 1.00 0.00 C ATOM 720 CD2 TYR A 52 -6.169 -4.084 2.657 1.00 0.00 C ATOM 721 CE1 TYR A 52 -4.718 -5.863 1.125 1.00 0.00 C ATOM 722 CE2 TYR A 52 -6.396 -5.441 2.779 1.00 0.00 C ATOM 723 CZ TYR A 52 -5.669 -6.327 2.011 1.00 0.00 C ATOM 724 OH TYR A 52 -5.891 -7.679 2.129 1.00 0.00 O ATOM 0 H TYR A 52 -4.836 0.340 1.080 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.306 -2.061 -0.480 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.898 -1.924 1.620 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.363 -1.603 2.527 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.752 -4.144 0.316 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.741 -3.394 3.259 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.150 -6.558 0.525 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.139 -5.807 3.472 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.591 -7.839 2.796 1.00 0.00 H new