USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 478 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 42 THR OG1 : rot -120:sc= 0.463 USER MOD Set 1.2: A 48 LYS NZ :NH3+ -173:sc= 0.767 (180deg=-0.0863) USER MOD Set 2.1: A 14 TYR OH : rot 59:sc= 0.917 USER MOD Set 2.2: A 36 GLN : amide:sc= -0.0343 K(o=0.23,f=-4.3!) USER MOD Set 2.3: A 52 HIS :FLIP no HD1:sc= -0.65 F(o=-0.52,f=0.23) USER MOD Single : A 13 GLN : amide:sc=-0.00242 X(o=-0.0024,f=-0.48) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -1.19 F(o=-3.8!,f=-1.2) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.5 USER MOD Single : A 26 SER OG : rot 180:sc= -2.02 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 100:sc= 0.982 USER MOD Single : A 31 SER OG : rot 180:sc=0.000803 USER MOD Single : A 32 ASN : amide:sc= -0.151 X(o=-0.15,f=-0.0017) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0047 USER MOD Single : A 43 THR OG1 : rot -82:sc= 0.901 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot -153:sc= 1.9 USER MOD Single : A 55 LYS NZ :NH3+ -135:sc= -0.0109 (180deg=-0.256) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0.303 K(o=0.3,f=-1.3!) USER MOD Single : A 60 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.055) USER MOD Single : A 61 TYR OH : rot -89:sc= 0.385 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N CYS A 10 10.066 -3.028 -4.546 1.00 0.00 N ATOM 138 CA CYS A 10 8.956 -3.319 -5.497 1.00 0.00 C ATOM 139 C CYS A 10 8.041 -4.406 -4.923 1.00 0.00 C ATOM 140 O CYS A 10 8.342 -5.014 -3.914 1.00 0.00 O ATOM 141 CB CYS A 10 9.645 -3.819 -6.770 1.00 0.00 C ATOM 142 SG CYS A 10 10.862 -2.600 -7.337 1.00 0.00 S ATOM 0 HA CYS A 10 8.334 -2.444 -5.686 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.136 -4.773 -6.577 1.00 0.00 H new ATOM 0 HB3 CYS A 10 8.904 -3.995 -7.550 1.00 0.00 H new ATOM 147 N CYS A 11 6.928 -4.660 -5.558 1.00 0.00 N ATOM 148 CA CYS A 11 6.001 -5.712 -5.047 1.00 0.00 C ATOM 149 C CYS A 11 5.817 -6.813 -6.096 1.00 0.00 C ATOM 150 O CYS A 11 5.341 -6.568 -7.187 1.00 0.00 O ATOM 151 CB CYS A 11 4.673 -4.994 -4.801 1.00 0.00 C ATOM 152 SG CYS A 11 4.746 -4.089 -3.235 1.00 0.00 S ATOM 0 H CYS A 11 6.621 -4.186 -6.407 1.00 0.00 H new ATOM 0 HA CYS A 11 6.384 -6.187 -4.144 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.464 -4.306 -5.620 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.857 -5.717 -4.776 1.00 0.00 H new ATOM 157 N PHE A 12 6.187 -8.023 -5.777 1.00 0.00 N ATOM 158 CA PHE A 12 6.028 -9.132 -6.758 1.00 0.00 C ATOM 159 C PHE A 12 4.865 -10.047 -6.350 1.00 0.00 C ATOM 160 O PHE A 12 4.726 -11.146 -6.849 1.00 0.00 O ATOM 161 CB PHE A 12 7.354 -9.895 -6.714 1.00 0.00 C ATOM 162 CG PHE A 12 8.149 -9.609 -7.966 1.00 0.00 C ATOM 163 CD1 PHE A 12 8.688 -8.334 -8.178 1.00 0.00 C ATOM 164 CD2 PHE A 12 8.350 -10.620 -8.915 1.00 0.00 C ATOM 165 CE1 PHE A 12 9.427 -8.070 -9.338 1.00 0.00 C ATOM 166 CE2 PHE A 12 9.089 -10.355 -10.075 1.00 0.00 C ATOM 167 CZ PHE A 12 9.628 -9.080 -10.286 1.00 0.00 C ATOM 0 H PHE A 12 6.592 -8.291 -4.880 1.00 0.00 H new ATOM 0 HA PHE A 12 5.802 -8.765 -7.759 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.925 -9.600 -5.834 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.166 -10.965 -6.628 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.534 -7.554 -7.447 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.935 -11.604 -8.752 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.842 -7.086 -9.501 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.243 -11.134 -10.807 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.199 -8.876 -11.180 1.00 0.00 H new ATOM 177 N GLN A 13 4.028 -9.605 -5.447 1.00 0.00 N ATOM 178 CA GLN A 13 2.880 -10.453 -5.016 1.00 0.00 C ATOM 179 C GLN A 13 1.722 -9.570 -4.545 1.00 0.00 C ATOM 180 O GLN A 13 1.925 -8.505 -3.997 1.00 0.00 O ATOM 181 CB GLN A 13 3.417 -11.295 -3.858 1.00 0.00 C ATOM 182 CG GLN A 13 2.953 -12.744 -4.020 1.00 0.00 C ATOM 183 CD GLN A 13 4.024 -13.689 -3.471 1.00 0.00 C ATOM 184 OE1 GLN A 13 4.724 -13.353 -2.535 1.00 0.00 O ATOM 185 NE2 GLN A 13 4.182 -14.865 -4.014 1.00 0.00 N ATOM 0 H GLN A 13 4.091 -8.695 -4.991 1.00 0.00 H new ATOM 0 HA GLN A 13 2.499 -11.075 -5.826 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.506 -11.251 -3.837 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.064 -10.893 -2.908 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.013 -12.897 -3.491 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.766 -12.961 -5.072 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.595 -15.147 -4.799 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.892 -15.502 -3.653 1.00 0.00 H new ATOM 194 N TYR A 14 0.507 -10.003 -4.752 1.00 0.00 N ATOM 195 CA TYR A 14 -0.660 -9.186 -4.316 1.00 0.00 C ATOM 196 C TYR A 14 -1.723 -10.082 -3.671 1.00 0.00 C ATOM 197 O TYR A 14 -2.053 -11.134 -4.181 1.00 0.00 O ATOM 198 CB TYR A 14 -1.209 -8.546 -5.595 1.00 0.00 C ATOM 199 CG TYR A 14 -0.102 -7.829 -6.334 1.00 0.00 C ATOM 200 CD1 TYR A 14 0.667 -6.859 -5.680 1.00 0.00 C ATOM 201 CD2 TYR A 14 0.154 -8.135 -7.676 1.00 0.00 C ATOM 202 CE1 TYR A 14 1.692 -6.197 -6.367 1.00 0.00 C ATOM 203 CE2 TYR A 14 1.179 -7.473 -8.363 1.00 0.00 C ATOM 204 CZ TYR A 14 1.948 -6.504 -7.709 1.00 0.00 C ATOM 205 OH TYR A 14 2.957 -5.852 -8.387 1.00 0.00 O ATOM 0 H TYR A 14 0.273 -10.887 -5.204 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.379 -8.437 -3.576 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.647 -9.312 -6.235 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.005 -7.844 -5.347 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.470 -6.621 -4.645 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.440 -8.882 -8.182 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.285 -5.449 -5.862 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.376 -7.710 -9.398 1.00 0.00 H new ATOM 0 HH TYR A 14 3.810 -6.005 -7.930 1.00 0.00 H new ATOM 215 N SER A 15 -2.264 -9.673 -2.556 1.00 0.00 N ATOM 216 CA SER A 15 -3.305 -10.502 -1.885 1.00 0.00 C ATOM 217 C SER A 15 -4.655 -10.336 -2.590 1.00 0.00 C ATOM 218 O SER A 15 -4.744 -9.766 -3.660 1.00 0.00 O ATOM 219 CB SER A 15 -3.382 -9.966 -0.455 1.00 0.00 C ATOM 220 OG SER A 15 -3.573 -11.051 0.442 1.00 0.00 O ATOM 0 H SER A 15 -2.030 -8.801 -2.081 1.00 0.00 H new ATOM 0 HA SER A 15 -3.061 -11.564 -1.911 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.467 -9.429 -0.205 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.203 -9.255 -0.364 1.00 0.00 H new ATOM 0 HG SER A 15 -3.621 -10.712 1.360 1.00 0.00 H new ATOM 226 N HIS A 16 -5.707 -10.833 -1.997 1.00 0.00 N ATOM 227 CA HIS A 16 -7.056 -10.712 -2.625 1.00 0.00 C ATOM 228 C HIS A 16 -8.143 -10.810 -1.552 1.00 0.00 C ATOM 229 O HIS A 16 -9.275 -11.156 -1.829 1.00 0.00 O ATOM 230 CB HIS A 16 -7.153 -11.891 -3.596 1.00 0.00 C ATOM 231 CG HIS A 16 -6.890 -13.175 -2.857 1.00 0.00 C ATOM 232 ND1 HIS A 16 -6.805 -13.461 -1.516 1.00 0.00 N flip ATOM 233 CD2 HIS A 16 -6.667 -14.374 -3.515 1.00 0.00 C flip ATOM 234 CE1 HIS A 16 -6.534 -14.815 -1.343 1.00 0.00 C flip ATOM 235 NE2 HIS A 16 -6.459 -15.318 -2.578 1.00 0.00 N flip ATOM 0 H HIS A 16 -5.691 -11.320 -1.101 1.00 0.00 H new ATOM 0 HA HIS A 16 -7.192 -9.757 -3.133 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -8.142 -11.919 -4.053 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.432 -11.770 -4.404 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -6.661 -14.524 -4.585 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.411 -15.345 -0.410 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.267 -16.298 -2.786 1.00 0.00 H new ATOM 243 N LYS A 17 -7.806 -10.511 -0.327 1.00 0.00 N ATOM 244 CA LYS A 17 -8.812 -10.587 0.767 1.00 0.00 C ATOM 245 C LYS A 17 -8.900 -9.241 1.498 1.00 0.00 C ATOM 246 O LYS A 17 -7.910 -8.550 1.638 1.00 0.00 O ATOM 247 CB LYS A 17 -8.290 -11.676 1.706 1.00 0.00 C ATOM 248 CG LYS A 17 -8.743 -13.047 1.198 1.00 0.00 C ATOM 249 CD LYS A 17 -9.306 -13.862 2.362 1.00 0.00 C ATOM 250 CE LYS A 17 -8.227 -14.036 3.433 1.00 0.00 C ATOM 251 NZ LYS A 17 -8.195 -15.498 3.712 1.00 0.00 N ATOM 0 H LYS A 17 -6.873 -10.216 -0.037 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.812 -10.813 0.397 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.202 -11.636 1.757 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.663 -11.509 2.717 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.501 -12.927 0.424 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.904 -13.574 0.744 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.175 -13.359 2.785 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.643 -14.836 2.008 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.259 -13.680 3.080 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.467 -13.468 4.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.478 -15.697 4.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.128 -15.807 4.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.957 -16.013 2.840 1.00 0.00 H new ATOM 265 N PRO A 18 -10.089 -8.909 1.939 1.00 0.00 N ATOM 266 CA PRO A 18 -10.296 -7.627 2.656 1.00 0.00 C ATOM 267 C PRO A 18 -9.698 -7.696 4.065 1.00 0.00 C ATOM 268 O PRO A 18 -10.199 -8.385 4.931 1.00 0.00 O ATOM 269 CB PRO A 18 -11.814 -7.487 2.713 1.00 0.00 C ATOM 270 CG PRO A 18 -12.338 -8.884 2.612 1.00 0.00 C ATOM 271 CD PRO A 18 -11.334 -9.678 1.816 1.00 0.00 C ATOM 0 HA PRO A 18 -9.814 -6.781 2.166 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.132 -7.013 3.642 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.184 -6.867 1.896 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.473 -9.317 3.603 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.312 -8.895 2.124 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -11.220 -10.687 2.212 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.640 -9.777 0.775 1.00 0.00 H new ATOM 279 N LEU A 19 -8.632 -6.982 4.298 1.00 0.00 N ATOM 280 CA LEU A 19 -7.997 -6.994 5.648 1.00 0.00 C ATOM 281 C LEU A 19 -8.899 -6.273 6.657 1.00 0.00 C ATOM 282 O LEU A 19 -9.647 -5.390 6.290 1.00 0.00 O ATOM 283 CB LEU A 19 -6.688 -6.224 5.461 1.00 0.00 C ATOM 284 CG LEU A 19 -5.547 -6.949 6.178 1.00 0.00 C ATOM 285 CD1 LEU A 19 -4.365 -7.108 5.220 1.00 0.00 C ATOM 286 CD2 LEU A 19 -5.109 -6.125 7.394 1.00 0.00 C ATOM 0 H LEU A 19 -8.171 -6.388 3.609 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.834 -8.003 6.027 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.460 -6.131 4.399 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.792 -5.213 5.855 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.886 -7.932 6.505 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.551 -7.624 5.729 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.676 -7.689 4.352 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.024 -6.125 4.896 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.296 -6.638 7.908 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.768 -5.144 7.065 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.951 -6.006 8.076 1.00 0.00 H new ATOM 298 N PRO A 20 -8.793 -6.661 7.904 1.00 0.00 N ATOM 299 CA PRO A 20 -9.610 -6.018 8.965 1.00 0.00 C ATOM 300 C PRO A 20 -9.143 -4.574 9.166 1.00 0.00 C ATOM 301 O PRO A 20 -8.067 -4.327 9.672 1.00 0.00 O ATOM 302 CB PRO A 20 -9.334 -6.873 10.201 1.00 0.00 C ATOM 303 CG PRO A 20 -8.006 -7.503 9.936 1.00 0.00 C ATOM 304 CD PRO A 20 -7.919 -7.710 8.447 1.00 0.00 C ATOM 0 HA PRO A 20 -10.674 -5.968 8.733 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -9.311 -6.266 11.106 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.109 -7.626 10.343 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.196 -6.863 10.286 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.914 -8.451 10.465 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.896 -7.606 8.086 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.259 -8.705 8.159 1.00 0.00 H new ATOM 312 N TRP A 21 -9.937 -3.624 8.748 1.00 0.00 N ATOM 313 CA TRP A 21 -9.544 -2.187 8.882 1.00 0.00 C ATOM 314 C TRP A 21 -8.946 -1.893 10.261 1.00 0.00 C ATOM 315 O TRP A 21 -8.122 -1.012 10.410 1.00 0.00 O ATOM 316 CB TRP A 21 -10.839 -1.403 8.675 1.00 0.00 C ATOM 317 CG TRP A 21 -11.195 -1.434 7.225 1.00 0.00 C ATOM 318 CD1 TRP A 21 -12.078 -2.288 6.662 1.00 0.00 C ATOM 319 CD2 TRP A 21 -10.684 -0.599 6.147 1.00 0.00 C ATOM 320 NE1 TRP A 21 -12.144 -2.031 5.304 1.00 0.00 N ATOM 321 CE2 TRP A 21 -11.301 -0.998 4.939 1.00 0.00 C ATOM 322 CE3 TRP A 21 -9.754 0.455 6.101 1.00 0.00 C ATOM 323 CZ2 TRP A 21 -11.006 -0.372 3.727 1.00 0.00 C ATOM 324 CZ3 TRP A 21 -9.455 1.087 4.883 1.00 0.00 C ATOM 325 CH2 TRP A 21 -10.080 0.673 3.699 1.00 0.00 C ATOM 0 H TRP A 21 -10.848 -3.781 8.316 1.00 0.00 H new ATOM 0 HA TRP A 21 -8.774 -1.914 8.160 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.642 -1.838 9.270 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -10.715 -0.374 9.011 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.640 -3.047 7.186 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -12.741 -2.541 4.653 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -9.267 0.780 7.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -11.491 -0.694 2.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.740 1.896 4.859 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -9.846 1.162 2.765 1.00 0.00 H new ATOM 336 N THR A 22 -9.337 -2.623 11.267 1.00 0.00 N ATOM 337 CA THR A 22 -8.766 -2.374 12.619 1.00 0.00 C ATOM 338 C THR A 22 -7.243 -2.487 12.557 1.00 0.00 C ATOM 339 O THR A 22 -6.522 -1.679 13.108 1.00 0.00 O ATOM 340 CB THR A 22 -9.350 -3.471 13.507 1.00 0.00 C ATOM 341 OG1 THR A 22 -9.231 -4.724 12.849 1.00 0.00 O ATOM 342 CG2 THR A 22 -10.823 -3.175 13.787 1.00 0.00 C ATOM 0 H THR A 22 -10.023 -3.376 11.213 1.00 0.00 H new ATOM 0 HA THR A 22 -9.005 -1.381 12.999 1.00 0.00 H new ATOM 0 HB THR A 22 -8.805 -3.503 14.450 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.604 -5.429 13.418 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.238 -3.959 14.421 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.911 -2.214 14.294 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.372 -3.141 12.846 1.00 0.00 H new ATOM 350 N TRP A 23 -6.752 -3.486 11.879 1.00 0.00 N ATOM 351 CA TRP A 23 -5.282 -3.667 11.760 1.00 0.00 C ATOM 352 C TRP A 23 -4.745 -2.900 10.551 1.00 0.00 C ATOM 353 O TRP A 23 -3.558 -2.747 10.395 1.00 0.00 O ATOM 354 CB TRP A 23 -5.088 -5.172 11.568 1.00 0.00 C ATOM 355 CG TRP A 23 -4.865 -5.834 12.893 1.00 0.00 C ATOM 356 CD1 TRP A 23 -5.369 -5.410 14.077 1.00 0.00 C ATOM 357 CD2 TRP A 23 -4.092 -7.034 13.185 1.00 0.00 C ATOM 358 NE1 TRP A 23 -4.951 -6.271 15.075 1.00 0.00 N ATOM 359 CE2 TRP A 23 -4.162 -7.288 14.575 1.00 0.00 C ATOM 360 CE3 TRP A 23 -3.343 -7.915 12.386 1.00 0.00 C ATOM 361 CZ2 TRP A 23 -3.512 -8.380 15.152 1.00 0.00 C ATOM 362 CZ3 TRP A 23 -2.687 -9.015 12.963 1.00 0.00 C ATOM 363 CH2 TRP A 23 -2.771 -9.247 14.344 1.00 0.00 C ATOM 0 H TRP A 23 -7.313 -4.190 11.399 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.748 -3.291 12.633 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.964 -5.601 11.081 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.237 -5.356 10.912 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.995 -4.541 14.218 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.196 -6.168 16.060 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.271 -7.745 11.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.581 -8.554 16.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.115 -9.686 12.340 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.264 -10.094 14.782 1.00 0.00 H new ATOM 374 N VAL A 24 -5.603 -2.410 9.694 1.00 0.00 N ATOM 375 CA VAL A 24 -5.108 -1.650 8.509 1.00 0.00 C ATOM 376 C VAL A 24 -4.815 -0.205 8.923 1.00 0.00 C ATOM 377 O VAL A 24 -5.670 0.484 9.445 1.00 0.00 O ATOM 378 CB VAL A 24 -6.241 -1.704 7.479 1.00 0.00 C ATOM 379 CG1 VAL A 24 -5.763 -1.094 6.161 1.00 0.00 C ATOM 380 CG2 VAL A 24 -6.650 -3.159 7.234 1.00 0.00 C ATOM 0 H VAL A 24 -6.617 -2.502 9.763 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.188 -2.067 8.099 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.095 -1.143 7.859 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.569 -1.133 5.429 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.471 -0.057 6.325 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.907 -1.657 5.789 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.456 -3.192 6.501 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.794 -3.719 6.858 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.992 -3.603 8.169 1.00 0.00 H new ATOM 390 N ARG A 25 -3.612 0.258 8.713 1.00 0.00 N ATOM 391 CA ARG A 25 -3.274 1.651 9.122 1.00 0.00 C ATOM 392 C ARG A 25 -3.218 2.589 7.912 1.00 0.00 C ATOM 393 O ARG A 25 -3.656 3.721 7.982 1.00 0.00 O ATOM 394 CB ARG A 25 -1.898 1.547 9.778 1.00 0.00 C ATOM 395 CG ARG A 25 -1.611 2.824 10.569 1.00 0.00 C ATOM 396 CD ARG A 25 -0.529 3.636 9.854 1.00 0.00 C ATOM 397 NE ARG A 25 -0.503 4.946 10.560 1.00 0.00 N ATOM 398 CZ ARG A 25 0.320 5.882 10.170 1.00 0.00 C ATOM 399 NH1 ARG A 25 0.490 6.112 8.897 1.00 0.00 N ATOM 400 NH2 ARG A 25 0.971 6.588 11.053 1.00 0.00 N ATOM 0 H ARG A 25 -2.852 -0.265 8.278 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.026 2.064 9.794 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.864 0.681 10.440 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.131 1.398 9.018 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.521 3.417 10.666 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.285 2.573 11.578 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.439 3.138 9.909 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.763 3.762 8.797 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.128 5.113 11.349 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.020 5.561 8.207 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.133 6.843 8.592 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.837 6.409 12.048 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.614 7.319 10.748 1.00 0.00 H new ATOM 414 N SER A 26 -2.682 2.145 6.808 1.00 0.00 N ATOM 415 CA SER A 26 -2.609 3.043 5.619 1.00 0.00 C ATOM 416 C SER A 26 -2.080 2.285 4.405 1.00 0.00 C ATOM 417 O SER A 26 -2.230 1.084 4.294 1.00 0.00 O ATOM 418 CB SER A 26 -1.635 4.151 6.019 1.00 0.00 C ATOM 419 OG SER A 26 -0.303 3.684 5.854 1.00 0.00 O ATOM 0 H SER A 26 -2.295 1.210 6.677 1.00 0.00 H new ATOM 0 HA SER A 26 -3.588 3.435 5.343 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.801 5.037 5.406 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.805 4.444 7.055 1.00 0.00 H new ATOM 0 HG SER A 26 0.326 4.392 6.108 1.00 0.00 H new ATOM 425 N TYR A 27 -1.457 2.977 3.491 1.00 0.00 N ATOM 426 CA TYR A 27 -0.916 2.290 2.287 1.00 0.00 C ATOM 427 C TYR A 27 0.303 3.043 1.736 1.00 0.00 C ATOM 428 O TYR A 27 0.808 3.963 2.350 1.00 0.00 O ATOM 429 CB TYR A 27 -2.077 2.279 1.278 1.00 0.00 C ATOM 430 CG TYR A 27 -2.250 3.643 0.643 1.00 0.00 C ATOM 431 CD1 TYR A 27 -1.520 3.977 -0.505 1.00 0.00 C ATOM 432 CD2 TYR A 27 -3.139 4.567 1.199 1.00 0.00 C ATOM 433 CE1 TYR A 27 -1.680 5.234 -1.096 1.00 0.00 C ATOM 434 CE2 TYR A 27 -3.299 5.826 0.609 1.00 0.00 C ATOM 435 CZ TYR A 27 -2.570 6.160 -0.539 1.00 0.00 C ATOM 436 OH TYR A 27 -2.729 7.402 -1.121 1.00 0.00 O ATOM 0 H TYR A 27 -1.300 3.984 3.526 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.570 1.280 2.507 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.886 1.535 0.505 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.999 1.987 1.781 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.833 3.263 -0.934 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.702 4.310 2.084 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.117 5.490 -1.982 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.985 6.540 1.039 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.384 7.921 -0.610 1.00 0.00 H new ATOM 446 N GLU A 28 0.771 2.662 0.579 1.00 0.00 N ATOM 447 CA GLU A 28 1.950 3.351 -0.024 1.00 0.00 C ATOM 448 C GLU A 28 2.256 2.755 -1.401 1.00 0.00 C ATOM 449 O GLU A 28 2.341 1.555 -1.563 1.00 0.00 O ATOM 450 CB GLU A 28 3.111 3.100 0.943 1.00 0.00 C ATOM 451 CG GLU A 28 3.284 1.595 1.167 1.00 0.00 C ATOM 452 CD GLU A 28 4.030 1.355 2.480 1.00 0.00 C ATOM 453 OE1 GLU A 28 5.250 1.361 2.454 1.00 0.00 O ATOM 454 OE2 GLU A 28 3.370 1.169 3.489 1.00 0.00 O ATOM 0 H GLU A 28 0.386 1.899 0.022 1.00 0.00 H new ATOM 0 HA GLU A 28 1.773 4.417 -0.167 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.030 3.525 0.540 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.919 3.599 1.893 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.310 1.107 1.196 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.837 1.155 0.337 1.00 0.00 H new ATOM 461 N PHE A 29 2.417 3.583 -2.395 1.00 0.00 N ATOM 462 CA PHE A 29 2.714 3.059 -3.760 1.00 0.00 C ATOM 463 C PHE A 29 4.212 2.780 -3.905 1.00 0.00 C ATOM 464 O PHE A 29 5.041 3.495 -3.377 1.00 0.00 O ATOM 465 CB PHE A 29 2.282 4.171 -4.715 1.00 0.00 C ATOM 466 CG PHE A 29 1.357 3.603 -5.765 1.00 0.00 C ATOM 467 CD1 PHE A 29 1.802 2.582 -6.614 1.00 0.00 C ATOM 468 CD2 PHE A 29 0.054 4.099 -5.892 1.00 0.00 C ATOM 469 CE1 PHE A 29 0.944 2.058 -7.589 1.00 0.00 C ATOM 470 CE2 PHE A 29 -0.803 3.575 -6.866 1.00 0.00 C ATOM 471 CZ PHE A 29 -0.358 2.554 -7.715 1.00 0.00 C ATOM 0 H PHE A 29 2.356 4.599 -2.323 1.00 0.00 H new ATOM 0 HA PHE A 29 2.195 2.122 -3.964 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.778 4.964 -4.162 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.156 4.618 -5.189 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.807 2.199 -6.517 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.290 4.887 -5.238 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.288 1.271 -8.244 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.808 3.958 -6.963 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.020 2.150 -8.467 1.00 0.00 H new ATOM 481 N THR A 30 4.566 1.747 -4.619 1.00 0.00 N ATOM 482 CA THR A 30 6.013 1.427 -4.796 1.00 0.00 C ATOM 483 C THR A 30 6.757 2.641 -5.359 1.00 0.00 C ATOM 484 O THR A 30 6.156 3.617 -5.763 1.00 0.00 O ATOM 485 CB THR A 30 6.051 0.263 -5.793 1.00 0.00 C ATOM 486 OG1 THR A 30 4.936 0.348 -6.669 1.00 0.00 O ATOM 487 CG2 THR A 30 6.009 -1.064 -5.033 1.00 0.00 C ATOM 0 H THR A 30 3.919 1.112 -5.087 1.00 0.00 H new ATOM 0 HA THR A 30 6.494 1.167 -3.853 1.00 0.00 H new ATOM 0 HB THR A 30 6.971 0.316 -6.376 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.218 0.744 -7.520 1.00 0.00 H new ATOM 0 HG21 THR A 30 6.036 -1.891 -5.743 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.869 -1.129 -4.367 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.092 -1.119 -4.447 1.00 0.00 H new ATOM 495 N SER A 31 8.060 2.589 -5.387 1.00 0.00 N ATOM 496 CA SER A 31 8.844 3.741 -5.923 1.00 0.00 C ATOM 497 C SER A 31 8.697 3.821 -7.444 1.00 0.00 C ATOM 498 O SER A 31 7.936 3.088 -8.044 1.00 0.00 O ATOM 499 CB SER A 31 10.293 3.444 -5.540 1.00 0.00 C ATOM 500 OG SER A 31 10.345 3.036 -4.179 1.00 0.00 O ATOM 0 H SER A 31 8.617 1.799 -5.062 1.00 0.00 H new ATOM 0 HA SER A 31 8.502 4.695 -5.522 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.698 2.662 -6.182 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.910 4.330 -5.690 1.00 0.00 H new ATOM 0 HG SER A 31 11.273 2.843 -3.931 1.00 0.00 H new ATOM 506 N ASN A 32 9.421 4.707 -8.073 1.00 0.00 N ATOM 507 CA ASN A 32 9.323 4.832 -9.556 1.00 0.00 C ATOM 508 C ASN A 32 10.336 3.905 -10.234 1.00 0.00 C ATOM 509 O ASN A 32 10.107 3.406 -11.318 1.00 0.00 O ATOM 510 CB ASN A 32 9.656 6.295 -9.854 1.00 0.00 C ATOM 511 CG ASN A 32 8.361 7.100 -9.981 1.00 0.00 C ATOM 512 OD1 ASN A 32 8.164 8.070 -9.274 1.00 0.00 O ATOM 513 ND2 ASN A 32 7.466 6.741 -10.859 1.00 0.00 N ATOM 0 H ASN A 32 10.075 5.349 -7.625 1.00 0.00 H new ATOM 0 HA ASN A 32 8.337 4.553 -9.928 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.276 6.707 -9.058 1.00 0.00 H new ATOM 0 HB3 ASN A 32 10.233 6.367 -10.776 1.00 0.00 H new ATOM 0 HD21 ASN A 32 6.601 7.274 -10.953 1.00 0.00 H new ATOM 0 HD22 ASN A 32 7.631 5.928 -11.452 1.00 0.00 H new ATOM 520 N SER A 33 11.454 3.670 -9.602 1.00 0.00 N ATOM 521 CA SER A 33 12.480 2.775 -10.211 1.00 0.00 C ATOM 522 C SER A 33 11.911 1.367 -10.398 1.00 0.00 C ATOM 523 O SER A 33 12.332 0.627 -11.266 1.00 0.00 O ATOM 524 CB SER A 33 13.633 2.756 -9.209 1.00 0.00 C ATOM 525 OG SER A 33 14.507 1.679 -9.519 1.00 0.00 O ATOM 0 H SER A 33 11.701 4.058 -8.692 1.00 0.00 H new ATOM 0 HA SER A 33 12.798 3.122 -11.194 1.00 0.00 H new ATOM 0 HB2 SER A 33 14.175 3.701 -9.243 1.00 0.00 H new ATOM 0 HB3 SER A 33 13.247 2.646 -8.195 1.00 0.00 H new ATOM 0 HG SER A 33 15.249 1.665 -8.879 1.00 0.00 H new ATOM 531 N CYS A 34 10.958 0.990 -9.591 1.00 0.00 N ATOM 532 CA CYS A 34 10.363 -0.370 -9.722 1.00 0.00 C ATOM 533 C CYS A 34 9.785 -0.564 -11.127 1.00 0.00 C ATOM 534 O CYS A 34 9.231 0.346 -11.712 1.00 0.00 O ATOM 535 CB CYS A 34 9.249 -0.418 -8.675 1.00 0.00 C ATOM 536 SG CYS A 34 9.955 -0.817 -7.057 1.00 0.00 S ATOM 0 H CYS A 34 10.565 1.565 -8.846 1.00 0.00 H new ATOM 0 HA CYS A 34 11.101 -1.158 -9.571 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.735 0.542 -8.632 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.506 -1.165 -8.953 1.00 0.00 H new ATOM 541 N SER A 35 9.908 -1.744 -11.670 1.00 0.00 N ATOM 542 CA SER A 35 9.363 -1.997 -13.036 1.00 0.00 C ATOM 543 C SER A 35 7.879 -2.361 -12.952 1.00 0.00 C ATOM 544 O SER A 35 7.121 -2.135 -13.875 1.00 0.00 O ATOM 545 CB SER A 35 10.172 -3.177 -13.571 1.00 0.00 C ATOM 546 OG SER A 35 11.512 -3.079 -13.105 1.00 0.00 O ATOM 0 H SER A 35 10.362 -2.544 -11.228 1.00 0.00 H new ATOM 0 HA SER A 35 9.441 -1.122 -13.681 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.728 -4.116 -13.241 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.153 -3.181 -14.661 1.00 0.00 H new ATOM 0 HG SER A 35 12.033 -3.836 -13.445 1.00 0.00 H new ATOM 552 N GLN A 36 7.460 -2.925 -11.853 1.00 0.00 N ATOM 553 CA GLN A 36 6.025 -3.305 -11.707 1.00 0.00 C ATOM 554 C GLN A 36 5.327 -2.368 -10.717 1.00 0.00 C ATOM 555 O GLN A 36 5.309 -2.612 -9.527 1.00 0.00 O ATOM 556 CB GLN A 36 6.049 -4.736 -11.165 1.00 0.00 C ATOM 557 CG GLN A 36 5.302 -5.659 -12.128 1.00 0.00 C ATOM 558 CD GLN A 36 3.804 -5.614 -11.822 1.00 0.00 C ATOM 559 OE1 GLN A 36 3.306 -4.634 -11.306 1.00 0.00 O ATOM 560 NE2 GLN A 36 3.060 -6.643 -12.121 1.00 0.00 N ATOM 0 H GLN A 36 8.049 -3.140 -11.049 1.00 0.00 H new ATOM 0 HA GLN A 36 5.481 -3.234 -12.649 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.078 -5.074 -11.046 1.00 0.00 H new ATOM 0 HB3 GLN A 36 5.586 -4.770 -10.179 1.00 0.00 H new ATOM 0 HG2 GLN A 36 5.483 -5.350 -13.158 1.00 0.00 H new ATOM 0 HG3 GLN A 36 5.673 -6.679 -12.031 1.00 0.00 H new ATOM 0 HE21 GLN A 36 3.478 -7.466 -12.554 1.00 0.00 H new ATOM 0 HE22 GLN A 36 2.060 -6.624 -11.921 1.00 0.00 H new ATOM 569 N ARG A 37 4.752 -1.300 -11.197 1.00 0.00 N ATOM 570 CA ARG A 37 4.059 -0.353 -10.276 1.00 0.00 C ATOM 571 C ARG A 37 2.968 -1.089 -9.494 1.00 0.00 C ATOM 572 O ARG A 37 2.169 -1.814 -10.053 1.00 0.00 O ATOM 573 CB ARG A 37 3.449 0.715 -11.186 1.00 0.00 C ATOM 574 CG ARG A 37 4.511 1.768 -11.513 1.00 0.00 C ATOM 575 CD ARG A 37 4.254 2.344 -12.909 1.00 0.00 C ATOM 576 NE ARG A 37 3.802 3.742 -12.669 1.00 0.00 N ATOM 577 CZ ARG A 37 3.516 4.518 -13.677 1.00 0.00 C ATOM 578 NH1 ARG A 37 2.408 4.342 -14.345 1.00 0.00 N ATOM 579 NH2 ARG A 37 4.341 5.470 -14.022 1.00 0.00 N ATOM 0 H ARG A 37 4.731 -1.042 -12.184 1.00 0.00 H new ATOM 0 HA ARG A 37 4.736 0.084 -9.542 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.078 0.259 -12.104 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.595 1.183 -10.695 1.00 0.00 H new ATOM 0 HG2 ARG A 37 4.487 2.565 -10.770 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.505 1.322 -11.470 1.00 0.00 H new ATOM 0 HD2 ARG A 37 5.157 2.320 -13.519 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.495 1.769 -13.440 1.00 0.00 H new ATOM 0 HE ARG A 37 3.716 4.093 -11.715 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.765 3.597 -14.079 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.186 4.950 -15.133 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.208 5.606 -13.503 1.00 0.00 H new ATOM 0 HH22 ARG A 37 4.118 6.077 -14.810 1.00 0.00 H new ATOM 593 N ALA A 38 2.931 -0.912 -8.201 1.00 0.00 N ATOM 594 CA ALA A 38 1.897 -1.604 -7.384 1.00 0.00 C ATOM 595 C ALA A 38 1.627 -0.822 -6.097 1.00 0.00 C ATOM 596 O ALA A 38 2.416 0.002 -5.681 1.00 0.00 O ATOM 597 CB ALA A 38 2.501 -2.971 -7.063 1.00 0.00 C ATOM 0 H ALA A 38 3.573 -0.318 -7.676 1.00 0.00 H new ATOM 0 HA ALA A 38 0.945 -1.689 -7.908 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.799 -3.547 -6.460 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.706 -3.505 -7.991 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.430 -2.837 -6.509 1.00 0.00 H new ATOM 603 N VAL A 39 0.517 -1.077 -5.460 1.00 0.00 N ATOM 604 CA VAL A 39 0.200 -0.352 -4.198 1.00 0.00 C ATOM 605 C VAL A 39 0.504 -1.246 -2.993 1.00 0.00 C ATOM 606 O VAL A 39 0.582 -2.451 -3.112 1.00 0.00 O ATOM 607 CB VAL A 39 -1.296 -0.053 -4.282 1.00 0.00 C ATOM 608 CG1 VAL A 39 -1.734 0.711 -3.034 1.00 0.00 C ATOM 609 CG2 VAL A 39 -1.575 0.796 -5.525 1.00 0.00 C ATOM 0 H VAL A 39 -0.183 -1.756 -5.759 1.00 0.00 H new ATOM 0 HA VAL A 39 0.790 0.557 -4.078 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.852 -0.989 -4.347 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.801 0.924 -3.094 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.534 0.107 -2.149 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.180 1.647 -2.967 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.642 1.011 -5.587 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.020 1.732 -5.459 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.262 0.251 -6.416 1.00 0.00 H new ATOM 619 N ILE A 40 0.687 -0.673 -1.837 1.00 0.00 N ATOM 620 CA ILE A 40 0.992 -1.501 -0.639 1.00 0.00 C ATOM 621 C ILE A 40 0.160 -1.034 0.558 1.00 0.00 C ATOM 622 O ILE A 40 0.335 0.058 1.055 1.00 0.00 O ATOM 623 CB ILE A 40 2.481 -1.268 -0.376 1.00 0.00 C ATOM 624 CG1 ILE A 40 3.309 -1.890 -1.499 1.00 0.00 C ATOM 625 CG2 ILE A 40 2.878 -1.908 0.954 1.00 0.00 C ATOM 626 CD1 ILE A 40 4.685 -1.223 -1.545 1.00 0.00 C ATOM 0 H ILE A 40 0.639 0.332 -1.670 1.00 0.00 H new ATOM 0 HA ILE A 40 0.758 -2.554 -0.794 1.00 0.00 H new ATOM 0 HB ILE A 40 2.669 -0.195 -0.336 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.418 -2.962 -1.335 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.799 -1.764 -2.454 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.939 -1.739 1.137 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.296 -1.462 1.760 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.683 -2.980 0.915 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.277 -1.666 -2.346 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.566 -0.155 -1.729 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.194 -1.372 -0.593 1.00 0.00 H new ATOM 638 N PHE A 41 -0.723 -1.863 1.039 1.00 0.00 N ATOM 639 CA PHE A 41 -1.543 -1.477 2.219 1.00 0.00 C ATOM 640 C PHE A 41 -0.812 -1.915 3.487 1.00 0.00 C ATOM 641 O PHE A 41 -0.453 -3.067 3.637 1.00 0.00 O ATOM 642 CB PHE A 41 -2.860 -2.240 2.062 1.00 0.00 C ATOM 643 CG PHE A 41 -3.542 -1.807 0.787 1.00 0.00 C ATOM 644 CD1 PHE A 41 -3.893 -0.466 0.605 1.00 0.00 C ATOM 645 CD2 PHE A 41 -3.824 -2.746 -0.212 1.00 0.00 C ATOM 646 CE1 PHE A 41 -4.526 -0.060 -0.575 1.00 0.00 C ATOM 647 CE2 PHE A 41 -4.457 -2.341 -1.394 1.00 0.00 C ATOM 648 CZ PHE A 41 -4.807 -0.999 -1.576 1.00 0.00 C ATOM 0 H PHE A 41 -0.912 -2.793 0.665 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.717 -0.403 2.287 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -2.671 -3.313 2.040 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.508 -2.048 2.917 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.675 0.258 1.376 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -3.554 -3.782 -0.071 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.798 0.976 -0.714 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -4.675 -3.065 -2.165 1.00 0.00 H new ATOM 0 HZ PHE A 41 -5.294 -0.687 -2.488 1.00 0.00 H new ATOM 658 N THR A 42 -0.575 -1.013 4.395 1.00 0.00 N ATOM 659 CA THR A 42 0.151 -1.401 5.638 1.00 0.00 C ATOM 660 C THR A 42 -0.829 -1.552 6.800 1.00 0.00 C ATOM 661 O THR A 42 -1.947 -1.077 6.752 1.00 0.00 O ATOM 662 CB THR A 42 1.148 -0.271 5.910 1.00 0.00 C ATOM 663 OG1 THR A 42 1.768 -0.480 7.174 1.00 0.00 O ATOM 664 CG2 THR A 42 0.422 1.073 5.919 1.00 0.00 C ATOM 0 H THR A 42 -0.849 -0.032 4.334 1.00 0.00 H new ATOM 0 HA THR A 42 0.659 -2.359 5.527 1.00 0.00 H new ATOM 0 HB THR A 42 1.905 -0.266 5.125 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.582 0.283 7.760 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.138 1.872 6.113 1.00 0.00 H new ATOM 0 HG22 THR A 42 -0.051 1.237 4.951 1.00 0.00 H new ATOM 0 HG23 THR A 42 -0.339 1.070 6.699 1.00 0.00 H new ATOM 672 N THR A 43 -0.418 -2.223 7.841 1.00 0.00 N ATOM 673 CA THR A 43 -1.330 -2.419 9.002 1.00 0.00 C ATOM 674 C THR A 43 -0.829 -1.664 10.237 1.00 0.00 C ATOM 675 O THR A 43 0.080 -0.859 10.164 1.00 0.00 O ATOM 676 CB THR A 43 -1.320 -3.927 9.263 1.00 0.00 C ATOM 677 OG1 THR A 43 0.022 -4.388 9.320 1.00 0.00 O ATOM 678 CG2 THR A 43 -2.064 -4.646 8.137 1.00 0.00 C ATOM 0 H THR A 43 0.507 -2.642 7.937 1.00 0.00 H new ATOM 0 HA THR A 43 -2.330 -2.038 8.794 1.00 0.00 H new ATOM 0 HB THR A 43 -1.815 -4.136 10.212 1.00 0.00 H new ATOM 0 HG1 THR A 43 0.360 -4.525 8.410 1.00 0.00 H new ATOM 0 HG21 THR A 43 -2.056 -5.720 8.324 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.094 -4.292 8.097 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.573 -4.439 7.186 1.00 0.00 H new ATOM 686 N LYS A 44 -1.426 -1.919 11.372 1.00 0.00 N ATOM 687 CA LYS A 44 -1.005 -1.224 12.620 1.00 0.00 C ATOM 688 C LYS A 44 0.184 -1.952 13.256 1.00 0.00 C ATOM 689 O LYS A 44 0.934 -1.383 14.025 1.00 0.00 O ATOM 690 CB LYS A 44 -2.226 -1.288 13.537 1.00 0.00 C ATOM 691 CG LYS A 44 -3.215 -0.186 13.145 1.00 0.00 C ATOM 692 CD LYS A 44 -3.430 0.757 14.331 1.00 0.00 C ATOM 693 CE LYS A 44 -4.838 1.355 14.259 1.00 0.00 C ATOM 694 NZ LYS A 44 -5.199 1.659 15.672 1.00 0.00 N ATOM 0 H LYS A 44 -2.192 -2.583 11.486 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.686 -0.198 12.435 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.703 -2.265 13.458 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.921 -1.165 14.576 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.834 0.371 12.289 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.164 -0.627 12.841 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.301 0.215 15.268 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.684 1.552 14.317 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.854 2.255 13.645 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.543 0.653 13.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.153 2.073 15.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.182 0.782 16.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.515 2.335 16.067 1.00 0.00 H new ATOM 708 N ARG A 45 0.358 -3.206 12.942 1.00 0.00 N ATOM 709 CA ARG A 45 1.495 -3.975 13.527 1.00 0.00 C ATOM 710 C ARG A 45 2.785 -3.673 12.760 1.00 0.00 C ATOM 711 O ARG A 45 3.873 -3.785 13.288 1.00 0.00 O ATOM 712 CB ARG A 45 1.099 -5.443 13.361 1.00 0.00 C ATOM 713 CG ARG A 45 2.075 -6.330 14.138 1.00 0.00 C ATOM 714 CD ARG A 45 2.066 -7.740 13.542 1.00 0.00 C ATOM 715 NE ARG A 45 1.554 -8.616 14.632 1.00 0.00 N ATOM 716 CZ ARG A 45 1.135 -9.822 14.358 1.00 0.00 C ATOM 717 NH1 ARG A 45 0.265 -10.008 13.405 1.00 0.00 N ATOM 718 NH2 ARG A 45 1.586 -10.841 15.038 1.00 0.00 N ATOM 0 H ARG A 45 -0.239 -3.733 12.304 1.00 0.00 H new ATOM 0 HA ARG A 45 1.681 -3.718 14.570 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.083 -5.599 13.723 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.106 -5.715 12.305 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.080 -5.910 14.092 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.792 -6.366 15.190 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.427 -7.792 12.661 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.065 -8.043 13.229 1.00 0.00 H new ATOM 0 HE ARG A 45 1.531 -8.274 15.593 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.088 -9.212 12.874 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.063 -10.950 13.190 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.266 -10.695 15.784 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.258 -11.783 14.823 1.00 0.00 H new ATOM 732 N GLY A 46 2.669 -3.287 11.520 1.00 0.00 N ATOM 733 CA GLY A 46 3.888 -2.975 10.718 1.00 0.00 C ATOM 734 C GLY A 46 3.989 -3.928 9.521 1.00 0.00 C ATOM 735 O GLY A 46 4.978 -3.942 8.816 1.00 0.00 O ATOM 0 H GLY A 46 1.784 -3.174 11.026 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.849 -1.943 10.369 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.777 -3.067 11.342 1.00 0.00 H new ATOM 739 N LYS A 47 2.980 -4.725 9.283 1.00 0.00 N ATOM 740 CA LYS A 47 3.034 -5.669 8.131 1.00 0.00 C ATOM 741 C LYS A 47 2.504 -4.987 6.868 1.00 0.00 C ATOM 742 O LYS A 47 1.351 -4.612 6.792 1.00 0.00 O ATOM 743 CB LYS A 47 2.127 -6.833 8.534 1.00 0.00 C ATOM 744 CG LYS A 47 2.332 -8.000 7.567 1.00 0.00 C ATOM 745 CD LYS A 47 3.677 -8.670 7.853 1.00 0.00 C ATOM 746 CE LYS A 47 3.848 -9.883 6.936 1.00 0.00 C ATOM 747 NZ LYS A 47 5.282 -10.259 7.064 1.00 0.00 N ATOM 0 H LYS A 47 2.124 -4.762 9.836 1.00 0.00 H new ATOM 0 HA LYS A 47 4.049 -6.000 7.911 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.353 -7.148 9.553 1.00 0.00 H new ATOM 0 HB3 LYS A 47 1.084 -6.516 8.522 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.523 -8.723 7.676 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.303 -7.642 6.538 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.490 -7.962 7.692 1.00 0.00 H new ATOM 0 HD3 LYS A 47 3.726 -8.980 8.897 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.196 -10.702 7.239 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.594 -9.638 5.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 5.479 -11.085 6.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 5.878 -9.462 6.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 5.492 -10.493 8.055 1.00 0.00 H new ATOM 761 N LYS A 48 3.337 -4.821 5.876 1.00 0.00 N ATOM 762 CA LYS A 48 2.872 -4.157 4.621 1.00 0.00 C ATOM 763 C LYS A 48 2.256 -5.189 3.674 1.00 0.00 C ATOM 764 O LYS A 48 2.682 -6.325 3.615 1.00 0.00 O ATOM 765 CB LYS A 48 4.124 -3.544 3.986 1.00 0.00 C ATOM 766 CG LYS A 48 4.922 -2.757 5.030 1.00 0.00 C ATOM 767 CD LYS A 48 4.071 -1.603 5.560 1.00 0.00 C ATOM 768 CE LYS A 48 4.760 -0.978 6.775 1.00 0.00 C ATOM 769 NZ LYS A 48 4.179 0.389 6.885 1.00 0.00 N ATOM 0 H LYS A 48 4.314 -5.114 5.878 1.00 0.00 H new ATOM 0 HA LYS A 48 2.111 -3.404 4.824 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.747 -4.331 3.561 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.838 -2.886 3.166 1.00 0.00 H new ATOM 0 HG2 LYS A 48 5.215 -3.413 5.850 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.840 -2.372 4.587 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.931 -0.853 4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.080 -1.964 5.836 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.574 -1.560 7.678 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.841 -0.938 6.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.685 0.923 7.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.273 0.881 5.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.173 0.319 7.138 1.00 0.00 H new ATOM 783 N VAL A 49 1.258 -4.801 2.929 1.00 0.00 N ATOM 784 CA VAL A 49 0.618 -5.760 1.982 1.00 0.00 C ATOM 785 C VAL A 49 0.604 -5.176 0.564 1.00 0.00 C ATOM 786 O VAL A 49 -0.089 -4.218 0.286 1.00 0.00 O ATOM 787 CB VAL A 49 -0.807 -5.941 2.508 1.00 0.00 C ATOM 788 CG1 VAL A 49 -1.617 -6.793 1.528 1.00 0.00 C ATOM 789 CG2 VAL A 49 -0.761 -6.640 3.868 1.00 0.00 C ATOM 0 H VAL A 49 0.858 -3.863 2.934 1.00 0.00 H new ATOM 0 HA VAL A 49 1.154 -6.708 1.926 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.279 -4.964 2.612 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.631 -6.919 1.907 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.651 -6.298 0.558 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -1.146 -7.770 1.420 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -1.776 -6.770 4.245 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.286 -7.615 3.760 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.188 -6.033 4.570 1.00 0.00 H new ATOM 799 N CYS A 50 1.360 -5.749 -0.336 1.00 0.00 N ATOM 800 CA CYS A 50 1.382 -5.224 -1.733 1.00 0.00 C ATOM 801 C CYS A 50 0.041 -5.510 -2.419 1.00 0.00 C ATOM 802 O CYS A 50 -0.698 -6.386 -2.015 1.00 0.00 O ATOM 803 CB CYS A 50 2.506 -5.988 -2.434 1.00 0.00 C ATOM 804 SG CYS A 50 4.116 -5.409 -1.838 1.00 0.00 S ATOM 0 H CYS A 50 1.961 -6.555 -0.165 1.00 0.00 H new ATOM 0 HA CYS A 50 1.542 -4.146 -1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.402 -7.057 -2.246 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.436 -5.846 -3.512 1.00 0.00 H new ATOM 809 N THR A 51 -0.275 -4.778 -3.452 1.00 0.00 N ATOM 810 CA THR A 51 -1.564 -5.005 -4.167 1.00 0.00 C ATOM 811 C THR A 51 -1.493 -4.403 -5.574 1.00 0.00 C ATOM 812 O THR A 51 -0.614 -3.623 -5.880 1.00 0.00 O ATOM 813 CB THR A 51 -2.616 -4.281 -3.325 1.00 0.00 C ATOM 814 OG1 THR A 51 -2.049 -3.098 -2.778 1.00 0.00 O ATOM 815 CG2 THR A 51 -3.082 -5.196 -2.193 1.00 0.00 C ATOM 0 H THR A 51 0.305 -4.031 -3.833 1.00 0.00 H new ATOM 0 HA THR A 51 -1.796 -6.064 -4.283 1.00 0.00 H new ATOM 0 HB THR A 51 -3.468 -4.020 -3.952 1.00 0.00 H new ATOM 0 HG1 THR A 51 -2.508 -2.871 -1.943 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.832 -4.680 -1.593 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.516 -6.103 -2.614 1.00 0.00 H new ATOM 0 HG23 THR A 51 -2.232 -5.458 -1.564 1.00 0.00 H new ATOM 823 N HIS A 52 -2.410 -4.758 -6.433 1.00 0.00 N ATOM 824 CA HIS A 52 -2.385 -4.201 -7.813 1.00 0.00 C ATOM 825 C HIS A 52 -3.352 -3.015 -7.925 1.00 0.00 C ATOM 826 O HIS A 52 -4.421 -3.037 -7.350 1.00 0.00 O ATOM 827 CB HIS A 52 -2.839 -5.350 -8.714 1.00 0.00 C ATOM 828 CG HIS A 52 -1.958 -5.408 -9.933 1.00 0.00 C ATOM 829 ND1 HIS A 52 -0.620 -5.158 -10.109 1.00 0.00 N flip ATOM 830 CD2 HIS A 52 -2.444 -5.767 -11.180 1.00 0.00 C flip ATOM 831 CE1 HIS A 52 -0.279 -5.357 -11.444 1.00 0.00 C flip ATOM 832 NE2 HIS A 52 -1.414 -5.723 -12.044 1.00 0.00 N flip ATOM 0 H HIS A 52 -3.172 -5.407 -6.239 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.398 -3.832 -8.090 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.790 -6.294 -8.171 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.878 -5.206 -9.009 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.464 -6.034 -11.415 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.694 -5.240 -11.897 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -1.491 -5.943 -13.037 1.00 0.00 H new ATOM 840 N PRO A 53 -2.945 -2.011 -8.666 1.00 0.00 N ATOM 841 CA PRO A 53 -3.801 -0.813 -8.846 1.00 0.00 C ATOM 842 C PRO A 53 -4.979 -1.130 -9.773 1.00 0.00 C ATOM 843 O PRO A 53 -6.028 -0.523 -9.687 1.00 0.00 O ATOM 844 CB PRO A 53 -2.865 0.205 -9.491 1.00 0.00 C ATOM 845 CG PRO A 53 -1.815 -0.611 -10.174 1.00 0.00 C ATOM 846 CD PRO A 53 -1.675 -1.894 -9.396 1.00 0.00 C ATOM 0 HA PRO A 53 -4.235 -0.455 -7.912 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -3.398 0.836 -10.202 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.426 0.866 -8.744 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -2.097 -0.816 -11.207 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.868 -0.073 -10.203 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -1.515 -2.746 -10.057 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -0.825 -1.856 -8.714 1.00 0.00 H new ATOM 854 N ARG A 54 -4.815 -2.077 -10.656 1.00 0.00 N ATOM 855 CA ARG A 54 -5.929 -2.428 -11.584 1.00 0.00 C ATOM 856 C ARG A 54 -7.132 -2.948 -10.794 1.00 0.00 C ATOM 857 O ARG A 54 -8.268 -2.725 -11.161 1.00 0.00 O ATOM 858 CB ARG A 54 -5.365 -3.526 -12.487 1.00 0.00 C ATOM 859 CG ARG A 54 -6.263 -3.685 -13.716 1.00 0.00 C ATOM 860 CD ARG A 54 -5.828 -2.693 -14.797 1.00 0.00 C ATOM 861 NE ARG A 54 -4.458 -3.125 -15.187 1.00 0.00 N ATOM 862 CZ ARG A 54 -3.752 -2.395 -16.008 1.00 0.00 C ATOM 863 NH1 ARG A 54 -4.054 -2.362 -17.277 1.00 0.00 N ATOM 864 NH2 ARG A 54 -2.743 -1.699 -15.559 1.00 0.00 N ATOM 0 H ARG A 54 -3.961 -2.622 -10.775 1.00 0.00 H new ATOM 0 HA ARG A 54 -6.274 -1.567 -12.157 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.350 -3.273 -12.795 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -5.307 -4.467 -11.941 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -6.200 -4.705 -14.096 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -7.304 -3.510 -13.444 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.507 -2.716 -15.650 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -5.827 -1.671 -14.418 1.00 0.00 H new ATOM 0 HE ARG A 54 -4.071 -3.991 -14.813 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -4.842 -2.907 -17.628 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -3.502 -1.792 -17.918 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -2.506 -1.725 -14.567 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -2.191 -1.129 -16.200 1.00 0.00 H new ATOM 878 N LYS A 55 -6.895 -3.638 -9.711 1.00 0.00 N ATOM 879 CA LYS A 55 -8.033 -4.167 -8.906 1.00 0.00 C ATOM 880 C LYS A 55 -8.780 -3.015 -8.230 1.00 0.00 C ATOM 881 O LYS A 55 -8.205 -2.228 -7.503 1.00 0.00 O ATOM 882 CB LYS A 55 -7.398 -5.086 -7.863 1.00 0.00 C ATOM 883 CG LYS A 55 -7.549 -6.543 -8.307 1.00 0.00 C ATOM 884 CD LYS A 55 -6.450 -6.889 -9.314 1.00 0.00 C ATOM 885 CE LYS A 55 -5.184 -7.307 -8.564 1.00 0.00 C ATOM 886 NZ LYS A 55 -5.425 -8.721 -8.163 1.00 0.00 N ATOM 0 H LYS A 55 -5.967 -3.858 -9.350 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.759 -4.699 -9.520 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.343 -4.840 -7.740 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.875 -4.939 -6.894 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -7.487 -7.205 -7.443 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -8.530 -6.697 -8.757 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -6.782 -7.696 -9.967 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -6.241 -6.029 -9.950 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.302 -7.221 -9.199 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.013 -6.673 -7.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.139 -8.854 -7.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.436 -8.943 -8.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.869 -9.354 -8.772 1.00 0.00 H new ATOM 900 N LYS A 56 -10.056 -2.909 -8.473 1.00 0.00 N ATOM 901 CA LYS A 56 -10.851 -1.806 -7.860 1.00 0.00 C ATOM 902 C LYS A 56 -10.759 -1.847 -6.331 1.00 0.00 C ATOM 903 O LYS A 56 -10.603 -0.829 -5.685 1.00 0.00 O ATOM 904 CB LYS A 56 -12.288 -2.062 -8.312 1.00 0.00 C ATOM 905 CG LYS A 56 -13.120 -0.796 -8.106 1.00 0.00 C ATOM 906 CD LYS A 56 -13.067 0.058 -9.374 1.00 0.00 C ATOM 907 CE LYS A 56 -13.992 -0.543 -10.434 1.00 0.00 C ATOM 908 NZ LYS A 56 -14.873 0.581 -10.855 1.00 0.00 N ATOM 0 H LYS A 56 -10.586 -3.541 -9.073 1.00 0.00 H new ATOM 0 HA LYS A 56 -10.486 -0.825 -8.166 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.304 -2.354 -9.362 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -12.717 -2.888 -7.745 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -14.152 -1.059 -7.874 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -12.737 -0.230 -7.257 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -13.370 1.081 -9.149 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -12.046 0.104 -9.752 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -13.424 -0.937 -11.277 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -14.574 -1.370 -10.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -15.537 0.248 -11.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -15.406 0.931 -10.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -14.292 1.351 -11.244 1.00 0.00 H new ATOM 922 N TRP A 57 -10.862 -3.008 -5.744 1.00 0.00 N ATOM 923 CA TRP A 57 -10.787 -3.097 -4.256 1.00 0.00 C ATOM 924 C TRP A 57 -9.528 -2.370 -3.746 1.00 0.00 C ATOM 925 O TRP A 57 -9.537 -1.748 -2.702 1.00 0.00 O ATOM 926 CB TRP A 57 -10.777 -4.616 -3.951 1.00 0.00 C ATOM 927 CG TRP A 57 -9.398 -5.110 -3.622 1.00 0.00 C ATOM 928 CD1 TRP A 57 -8.565 -5.739 -4.482 1.00 0.00 C ATOM 929 CD2 TRP A 57 -8.682 -5.013 -2.357 1.00 0.00 C ATOM 930 NE1 TRP A 57 -7.384 -6.034 -3.825 1.00 0.00 N ATOM 931 CE2 TRP A 57 -7.408 -5.607 -2.512 1.00 0.00 C ATOM 932 CE3 TRP A 57 -9.013 -4.472 -1.101 1.00 0.00 C ATOM 933 CZ2 TRP A 57 -6.494 -5.661 -1.459 1.00 0.00 C ATOM 934 CZ3 TRP A 57 -8.095 -4.526 -0.040 1.00 0.00 C ATOM 935 CH2 TRP A 57 -6.839 -5.119 -0.219 1.00 0.00 C ATOM 0 H TRP A 57 -10.994 -3.896 -6.227 1.00 0.00 H new ATOM 0 HA TRP A 57 -11.622 -2.612 -3.750 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -11.446 -4.823 -3.116 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -11.163 -5.162 -4.812 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -8.786 -5.973 -5.513 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -6.592 -6.509 -4.258 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -9.979 -4.012 -0.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -5.526 -6.119 -1.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -8.359 -4.108 0.920 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -6.138 -5.157 0.601 1.00 0.00 H new ATOM 946 N VAL A 58 -8.451 -2.447 -4.481 1.00 0.00 N ATOM 947 CA VAL A 58 -7.199 -1.765 -4.044 1.00 0.00 C ATOM 948 C VAL A 58 -7.387 -0.249 -4.080 1.00 0.00 C ATOM 949 O VAL A 58 -7.100 0.444 -3.123 1.00 0.00 O ATOM 950 CB VAL A 58 -6.140 -2.192 -5.057 1.00 0.00 C ATOM 951 CG1 VAL A 58 -4.810 -1.516 -4.721 1.00 0.00 C ATOM 952 CG2 VAL A 58 -5.964 -3.710 -5.007 1.00 0.00 C ATOM 0 H VAL A 58 -8.384 -2.952 -5.364 1.00 0.00 H new ATOM 0 HA VAL A 58 -6.919 -2.030 -3.024 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.458 -1.896 -6.057 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -4.054 -1.821 -5.444 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -4.932 -0.434 -4.758 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -4.495 -1.811 -3.720 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -5.208 -4.013 -5.731 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -5.648 -4.007 -4.007 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -6.911 -4.194 -5.247 1.00 0.00 H new ATOM 962 N GLN A 59 -7.876 0.274 -5.171 1.00 0.00 N ATOM 963 CA GLN A 59 -8.090 1.743 -5.254 1.00 0.00 C ATOM 964 C GLN A 59 -9.060 2.160 -4.154 1.00 0.00 C ATOM 965 O GLN A 59 -9.013 3.264 -3.645 1.00 0.00 O ATOM 966 CB GLN A 59 -8.702 1.984 -6.637 1.00 0.00 C ATOM 967 CG GLN A 59 -7.790 1.393 -7.713 1.00 0.00 C ATOM 968 CD GLN A 59 -8.118 2.029 -9.066 1.00 0.00 C ATOM 969 OE1 GLN A 59 -8.408 3.206 -9.141 1.00 0.00 O ATOM 970 NE2 GLN A 59 -8.085 1.295 -10.145 1.00 0.00 N ATOM 0 H GLN A 59 -8.135 -0.252 -6.005 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.172 2.316 -5.125 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -9.690 1.527 -6.693 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -8.835 3.053 -6.806 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -6.746 1.573 -7.458 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -7.924 0.313 -7.765 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -7.841 0.307 -10.082 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -8.303 1.710 -11.051 1.00 0.00 H new ATOM 979 N LYS A 60 -9.935 1.269 -3.777 1.00 0.00 N ATOM 980 CA LYS A 60 -10.909 1.591 -2.704 1.00 0.00 C ATOM 981 C LYS A 60 -10.191 1.661 -1.355 1.00 0.00 C ATOM 982 O LYS A 60 -10.570 2.413 -0.479 1.00 0.00 O ATOM 983 CB LYS A 60 -11.917 0.441 -2.722 1.00 0.00 C ATOM 984 CG LYS A 60 -13.279 0.947 -2.241 1.00 0.00 C ATOM 985 CD LYS A 60 -14.088 -0.222 -1.679 1.00 0.00 C ATOM 986 CE LYS A 60 -14.754 -0.982 -2.829 1.00 0.00 C ATOM 987 NZ LYS A 60 -16.009 -0.231 -3.111 1.00 0.00 N ATOM 0 H LYS A 60 -10.015 0.331 -4.168 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.396 2.554 -2.858 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -12.003 0.035 -3.730 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.571 -0.370 -2.080 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -13.145 1.712 -1.476 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -13.818 1.413 -3.066 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -13.437 -0.891 -1.116 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -14.844 0.145 -0.986 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -14.108 -1.015 -3.706 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -14.966 -2.014 -2.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -16.827 -0.858 -2.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -16.081 0.580 -2.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -15.996 0.110 -4.093 1.00 0.00 H new ATOM 1001 N TYR A 61 -9.152 0.888 -1.181 1.00 0.00 N ATOM 1002 CA TYR A 61 -8.414 0.923 0.112 1.00 0.00 C ATOM 1003 C TYR A 61 -7.453 2.111 0.132 1.00 0.00 C ATOM 1004 O TYR A 61 -7.292 2.771 1.138 1.00 0.00 O ATOM 1005 CB TYR A 61 -7.645 -0.395 0.174 1.00 0.00 C ATOM 1006 CG TYR A 61 -8.373 -1.362 1.078 1.00 0.00 C ATOM 1007 CD1 TYR A 61 -9.619 -1.874 0.698 1.00 0.00 C ATOM 1008 CD2 TYR A 61 -7.800 -1.746 2.296 1.00 0.00 C ATOM 1009 CE1 TYR A 61 -10.292 -2.771 1.535 1.00 0.00 C ATOM 1010 CE2 TYR A 61 -8.473 -2.643 3.134 1.00 0.00 C ATOM 1011 CZ TYR A 61 -9.719 -3.156 2.754 1.00 0.00 C ATOM 1012 OH TYR A 61 -10.381 -4.041 3.579 1.00 0.00 O ATOM 0 H TYR A 61 -8.785 0.237 -1.876 1.00 0.00 H new ATOM 0 HA TYR A 61 -9.082 1.037 0.966 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -7.547 -0.819 -0.826 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -6.635 -0.222 0.547 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.061 -1.577 -0.241 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.839 -1.350 2.589 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -11.253 -3.166 1.241 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -8.031 -2.939 4.074 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.972 -3.545 4.184 1.00 0.00 H new ATOM 1022 N ILE A 62 -6.820 2.393 -0.971 1.00 0.00 N ATOM 1023 CA ILE A 62 -5.880 3.547 -1.006 1.00 0.00 C ATOM 1024 C ILE A 62 -6.625 4.824 -0.622 1.00 0.00 C ATOM 1025 O ILE A 62 -6.128 5.646 0.122 1.00 0.00 O ATOM 1026 CB ILE A 62 -5.389 3.632 -2.452 1.00 0.00 C ATOM 1027 CG1 ILE A 62 -4.635 2.351 -2.811 1.00 0.00 C ATOM 1028 CG2 ILE A 62 -4.448 4.829 -2.601 1.00 0.00 C ATOM 1029 CD1 ILE A 62 -4.299 2.359 -4.304 1.00 0.00 C ATOM 0 H ILE A 62 -6.912 1.877 -1.846 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.051 3.426 -0.309 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.244 3.752 -3.118 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -3.721 2.277 -2.222 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.242 1.479 -2.568 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.098 4.890 -3.631 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.980 5.745 -2.344 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -3.595 4.706 -1.934 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -3.761 1.446 -4.561 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -5.220 2.413 -4.884 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -3.676 3.224 -4.532 1.00 0.00 H new ATOM 1041 N SER A 63 -7.818 4.994 -1.123 1.00 0.00 N ATOM 1042 CA SER A 63 -8.597 6.216 -0.783 1.00 0.00 C ATOM 1043 C SER A 63 -9.057 6.156 0.675 1.00 0.00 C ATOM 1044 O SER A 63 -8.906 7.102 1.423 1.00 0.00 O ATOM 1045 CB SER A 63 -9.799 6.202 -1.726 1.00 0.00 C ATOM 1046 OG SER A 63 -9.785 7.382 -2.520 1.00 0.00 O ATOM 0 H SER A 63 -8.285 4.341 -1.752 1.00 0.00 H new ATOM 0 HA SER A 63 -8.007 7.126 -0.895 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.765 5.319 -2.365 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.725 6.146 -1.153 1.00 0.00 H new ATOM 0 HG SER A 63 -10.554 7.376 -3.128 1.00 0.00 H new ATOM 1052 N LEU A 64 -9.616 5.051 1.087 1.00 0.00 N ATOM 1053 CA LEU A 64 -10.082 4.937 2.498 1.00 0.00 C ATOM 1054 C LEU A 64 -8.891 5.039 3.455 1.00 0.00 C ATOM 1055 O LEU A 64 -8.984 5.629 4.512 1.00 0.00 O ATOM 1056 CB LEU A 64 -10.740 3.560 2.594 1.00 0.00 C ATOM 1057 CG LEU A 64 -12.259 3.715 2.485 1.00 0.00 C ATOM 1058 CD1 LEU A 64 -12.722 3.262 1.099 1.00 0.00 C ATOM 1059 CD2 LEU A 64 -12.937 2.853 3.552 1.00 0.00 C ATOM 0 H LEU A 64 -9.770 4.224 0.509 1.00 0.00 H new ATOM 0 HA LEU A 64 -10.776 5.733 2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -10.371 2.912 1.799 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -10.479 3.085 3.539 1.00 0.00 H new ATOM 0 HG LEU A 64 -12.527 4.761 2.635 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -13.804 3.373 1.023 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -12.240 3.874 0.336 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -12.453 2.216 0.949 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -14.019 2.963 3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -12.667 1.808 3.401 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -12.609 3.173 4.541 1.00 0.00 H new ATOM 1071 N LEU A 65 -7.771 4.473 3.094 1.00 0.00 N ATOM 1072 CA LEU A 65 -6.580 4.549 3.991 1.00 0.00 C ATOM 1073 C LEU A 65 -5.900 5.919 3.868 1.00 0.00 C ATOM 1074 O LEU A 65 -4.715 6.009 3.618 1.00 0.00 O ATOM 1075 CB LEU A 65 -5.632 3.448 3.501 1.00 0.00 C ATOM 1076 CG LEU A 65 -6.047 2.089 4.075 1.00 0.00 C ATOM 1077 CD1 LEU A 65 -5.018 1.029 3.669 1.00 0.00 C ATOM 1078 CD2 LEU A 65 -6.110 2.165 5.603 1.00 0.00 C ATOM 0 H LEU A 65 -7.628 3.964 2.222 1.00 0.00 H new ATOM 0 HA LEU A 65 -6.856 4.419 5.038 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.643 3.408 2.412 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.610 3.680 3.801 1.00 0.00 H new ATOM 0 HG LEU A 65 -7.029 1.823 3.684 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.312 0.062 4.077 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.971 0.965 2.582 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -4.038 1.305 4.059 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -6.406 1.195 6.004 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.129 2.436 5.995 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.840 2.918 5.900 1.00 0.00 H new