USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 491 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 HIS : no HD1:sc= -0.798 K(o=-0.8,f=-0.0033) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -153:sc= -3.66! (180deg=-5.05!) USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= -0.0143 (180deg=-0.211) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 97:sc= -0.341 USER MOD Single : A 31 GLN : amide:sc= -1.02 X(o=-1,f=-0.94) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0834 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.444 X(o=-0.44,f=-0.94) USER MOD Single : A 46 HIS : no HD1:sc= -0.276 X(o=-0.28,f=-0.18) USER MOD Single : A 49 LYS NZ :NH3+ 150:sc= -0.286 (180deg=-1.27!) USER MOD Single : A 52 GLN : amide:sc= -4.3 K(o=-4.3,f=-0.61) USER MOD Single : A 56 ASN : amide:sc= -0.775 K(o=-0.78,f=-0.16) USER MOD Single : A 60 THR OG1 : rot 170:sc= 0.0539 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 10.773 3.167 -1.055 1.00 0.00 N ATOM 111 CA ASP A 8 9.292 3.102 -0.925 1.00 0.00 C ATOM 112 C ASP A 8 8.610 3.899 -2.036 1.00 0.00 C ATOM 113 O ASP A 8 9.069 4.944 -2.449 1.00 0.00 O ATOM 114 CB ASP A 8 8.880 3.675 0.434 1.00 0.00 C ATOM 115 CG ASP A 8 9.829 3.152 1.515 1.00 0.00 C ATOM 116 OD1 ASP A 8 10.989 3.528 1.488 1.00 0.00 O ATOM 117 OD2 ASP A 8 9.377 2.388 2.352 1.00 0.00 O ATOM 0 HA ASP A 8 8.982 2.060 -1.006 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.909 4.764 0.406 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.854 3.389 0.666 1.00 0.00 H new ATOM 122 N TRP A 9 7.486 3.417 -2.489 1.00 0.00 N ATOM 123 CA TRP A 9 6.724 4.128 -3.551 1.00 0.00 C ATOM 124 C TRP A 9 6.218 5.440 -2.961 1.00 0.00 C ATOM 125 O TRP A 9 5.474 5.439 -2.000 1.00 0.00 O ATOM 126 CB TRP A 9 5.525 3.258 -3.953 1.00 0.00 C ATOM 127 CG TRP A 9 5.973 2.163 -4.868 1.00 0.00 C ATOM 128 CD1 TRP A 9 7.042 1.357 -4.659 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.330 1.678 -6.080 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.141 0.460 -5.707 1.00 0.00 N ATOM 131 CE2 TRP A 9 6.100 0.604 -6.602 1.00 0.00 C ATOM 132 CE3 TRP A 9 4.173 2.078 -6.788 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.732 -0.054 -7.785 1.00 0.00 C ATOM 134 CZ3 TRP A 9 3.796 1.414 -7.975 1.00 0.00 C ATOM 135 CH2 TRP A 9 4.576 0.351 -8.472 1.00 0.00 C ATOM 0 H TRP A 9 7.059 2.550 -2.164 1.00 0.00 H new ATOM 0 HA TRP A 9 7.349 4.320 -4.423 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.059 2.833 -3.064 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.770 3.870 -4.447 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.709 1.407 -3.811 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.891 -0.224 -5.806 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.574 2.897 -6.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.334 -0.867 -8.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.906 1.722 -8.504 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.285 -0.153 -9.382 1.00 0.00 H new ATOM 146 N HIS A 10 6.610 6.554 -3.522 1.00 0.00 N ATOM 147 CA HIS A 10 6.151 7.872 -2.991 1.00 0.00 C ATOM 148 C HIS A 10 4.671 7.786 -2.611 1.00 0.00 C ATOM 149 O HIS A 10 3.897 7.116 -3.262 1.00 0.00 O ATOM 150 CB HIS A 10 6.350 8.950 -4.068 1.00 0.00 C ATOM 151 CG HIS A 10 6.411 10.315 -3.430 1.00 0.00 C ATOM 152 ND1 HIS A 10 7.543 11.110 -3.499 1.00 0.00 N ATOM 153 CD2 HIS A 10 5.491 11.036 -2.709 1.00 0.00 C ATOM 154 CE1 HIS A 10 7.279 12.250 -2.836 1.00 0.00 C ATOM 155 NE2 HIS A 10 6.043 12.257 -2.337 1.00 0.00 N ATOM 0 H HIS A 10 7.231 6.608 -4.329 1.00 0.00 H new ATOM 0 HA HIS A 10 6.732 8.132 -2.106 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.269 8.757 -4.621 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.532 8.912 -4.787 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.492 10.705 -2.468 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.983 13.061 -2.722 1.00 0.00 H new ATOM 0 HE2 HIS A 10 5.597 12.999 -1.798 1.00 0.00 H new ATOM 163 N ARG A 11 4.286 8.439 -1.550 1.00 0.00 N ATOM 164 CA ARG A 11 2.854 8.388 -1.110 1.00 0.00 C ATOM 165 C ARG A 11 1.935 8.527 -2.330 1.00 0.00 C ATOM 166 O ARG A 11 0.869 7.943 -2.394 1.00 0.00 O ATOM 167 CB ARG A 11 2.579 9.536 -0.134 1.00 0.00 C ATOM 168 CG ARG A 11 3.406 9.336 1.141 1.00 0.00 C ATOM 169 CD ARG A 11 2.855 10.221 2.264 1.00 0.00 C ATOM 170 NE ARG A 11 2.528 11.589 1.737 1.00 0.00 N ATOM 171 CZ ARG A 11 3.419 12.320 1.118 1.00 0.00 C ATOM 172 NH1 ARG A 11 4.671 11.956 1.088 1.00 0.00 N ATOM 173 NH2 ARG A 11 3.060 13.451 0.573 1.00 0.00 N ATOM 0 H ARG A 11 4.898 9.008 -0.965 1.00 0.00 H new ATOM 0 HA ARG A 11 2.661 7.435 -0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.832 10.489 -0.598 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.517 9.572 0.111 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.377 8.289 1.443 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.450 9.584 0.950 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.961 9.765 2.690 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.587 10.299 3.067 1.00 0.00 H new ATOM 0 HE ARG A 11 1.586 11.958 1.865 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.963 11.095 1.550 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.358 12.533 0.603 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.090 13.760 0.631 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.750 14.026 0.089 1.00 0.00 H new ATOM 187 N ALA A 12 2.353 9.290 -3.301 1.00 0.00 N ATOM 188 CA ALA A 12 1.526 9.469 -4.524 1.00 0.00 C ATOM 189 C ALA A 12 1.803 8.320 -5.493 1.00 0.00 C ATOM 190 O ALA A 12 0.964 7.953 -6.280 1.00 0.00 O ATOM 191 CB ALA A 12 1.877 10.796 -5.189 1.00 0.00 C ATOM 0 H ALA A 12 3.237 9.799 -3.299 1.00 0.00 H new ATOM 0 HA ALA A 12 0.470 9.471 -4.254 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.270 10.926 -6.085 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.680 11.614 -4.496 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.932 10.798 -5.462 1.00 0.00 H new ATOM 197 N ASP A 13 2.970 7.735 -5.440 1.00 0.00 N ATOM 198 CA ASP A 13 3.253 6.605 -6.365 1.00 0.00 C ATOM 199 C ASP A 13 2.334 5.457 -5.981 1.00 0.00 C ATOM 200 O ASP A 13 2.017 4.597 -6.780 1.00 0.00 O ATOM 201 CB ASP A 13 4.713 6.173 -6.235 1.00 0.00 C ATOM 202 CG ASP A 13 5.612 7.198 -6.930 1.00 0.00 C ATOM 203 OD1 ASP A 13 5.077 8.088 -7.572 1.00 0.00 O ATOM 204 OD2 ASP A 13 6.819 7.074 -6.813 1.00 0.00 O ATOM 0 H ASP A 13 3.728 7.987 -4.806 1.00 0.00 H new ATOM 0 HA ASP A 13 3.080 6.905 -7.399 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.986 6.088 -5.183 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.853 5.189 -6.681 1.00 0.00 H new ATOM 209 N VAL A 14 1.874 5.460 -4.762 1.00 0.00 N ATOM 210 CA VAL A 14 0.948 4.390 -4.318 1.00 0.00 C ATOM 211 C VAL A 14 -0.441 4.680 -4.885 1.00 0.00 C ATOM 212 O VAL A 14 -0.987 3.898 -5.632 1.00 0.00 O ATOM 213 CB VAL A 14 0.875 4.370 -2.785 1.00 0.00 C ATOM 214 CG1 VAL A 14 -0.244 3.429 -2.328 1.00 0.00 C ATOM 215 CG2 VAL A 14 2.214 3.891 -2.218 1.00 0.00 C ATOM 0 H VAL A 14 2.101 6.159 -4.055 1.00 0.00 H new ATOM 0 HA VAL A 14 1.306 3.423 -4.672 1.00 0.00 H new ATOM 0 HB VAL A 14 0.664 5.376 -2.422 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.290 3.420 -1.239 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.197 3.775 -2.728 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.043 2.421 -2.691 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.164 3.876 -1.129 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.426 2.887 -2.585 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.007 4.568 -2.535 1.00 0.00 H new ATOM 225 N ILE A 15 -1.021 5.796 -4.537 1.00 0.00 N ATOM 226 CA ILE A 15 -2.386 6.106 -5.057 1.00 0.00 C ATOM 227 C ILE A 15 -2.318 6.542 -6.525 1.00 0.00 C ATOM 228 O ILE A 15 -3.088 6.092 -7.342 1.00 0.00 O ATOM 229 CB ILE A 15 -3.031 7.218 -4.221 1.00 0.00 C ATOM 230 CG1 ILE A 15 -2.984 6.833 -2.729 1.00 0.00 C ATOM 231 CG2 ILE A 15 -4.491 7.387 -4.665 1.00 0.00 C ATOM 232 CD1 ILE A 15 -3.202 8.068 -1.849 1.00 0.00 C ATOM 0 H ILE A 15 -0.615 6.501 -3.922 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.992 5.203 -4.985 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.490 8.153 -4.365 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.750 6.087 -2.516 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.022 6.378 -2.495 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.961 8.176 -4.077 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.521 7.654 -5.721 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.028 6.451 -4.512 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.166 7.778 -0.799 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.420 8.801 -2.050 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.175 8.506 -2.071 1.00 0.00 H new ATOM 244 N ALA A 16 -1.422 7.418 -6.875 1.00 0.00 N ATOM 245 CA ALA A 16 -1.346 7.853 -8.300 1.00 0.00 C ATOM 246 C ALA A 16 -1.169 6.624 -9.196 1.00 0.00 C ATOM 247 O ALA A 16 -1.857 6.454 -10.183 1.00 0.00 O ATOM 248 CB ALA A 16 -0.170 8.811 -8.500 1.00 0.00 C ATOM 0 H ALA A 16 -0.744 7.849 -6.246 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.268 8.371 -8.565 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.126 9.120 -9.544 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.304 9.688 -7.867 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.759 8.308 -8.232 1.00 0.00 H new ATOM 254 N GLY A 17 -0.246 5.770 -8.853 1.00 0.00 N ATOM 255 CA GLY A 17 -0.004 4.553 -9.676 1.00 0.00 C ATOM 256 C GLY A 17 -1.235 3.646 -9.653 1.00 0.00 C ATOM 257 O GLY A 17 -1.727 3.227 -10.679 1.00 0.00 O ATOM 0 H GLY A 17 0.354 5.863 -8.034 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.227 4.839 -10.702 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.862 4.013 -9.293 1.00 0.00 H new ATOM 261 N LEU A 18 -1.730 3.329 -8.492 1.00 0.00 N ATOM 262 CA LEU A 18 -2.923 2.438 -8.411 1.00 0.00 C ATOM 263 C LEU A 18 -4.132 3.137 -9.045 1.00 0.00 C ATOM 264 O LEU A 18 -4.780 2.604 -9.923 1.00 0.00 O ATOM 265 CB LEU A 18 -3.210 2.121 -6.933 1.00 0.00 C ATOM 266 CG LEU A 18 -2.273 1.002 -6.437 1.00 0.00 C ATOM 267 CD1 LEU A 18 -2.179 1.046 -4.913 1.00 0.00 C ATOM 268 CD2 LEU A 18 -2.824 -0.373 -6.837 1.00 0.00 C ATOM 0 H LEU A 18 -1.362 3.647 -7.595 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.732 1.510 -8.951 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.071 3.017 -6.328 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.249 1.814 -6.814 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.292 1.155 -6.887 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.516 0.253 -4.566 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.784 2.013 -4.601 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.170 0.903 -4.483 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.151 -1.153 -6.480 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.810 -0.513 -6.393 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.903 -0.432 -7.923 1.00 0.00 H new ATOM 280 N LYS A 19 -4.443 4.322 -8.606 1.00 0.00 N ATOM 281 CA LYS A 19 -5.611 5.052 -9.177 1.00 0.00 C ATOM 282 C LYS A 19 -5.425 5.251 -10.683 1.00 0.00 C ATOM 283 O LYS A 19 -6.348 5.607 -11.387 1.00 0.00 O ATOM 284 CB LYS A 19 -5.744 6.418 -8.488 1.00 0.00 C ATOM 285 CG LYS A 19 -7.172 6.949 -8.657 1.00 0.00 C ATOM 286 CD LYS A 19 -7.304 8.325 -7.984 1.00 0.00 C ATOM 287 CE LYS A 19 -8.778 8.617 -7.667 1.00 0.00 C ATOM 288 NZ LYS A 19 -8.978 10.088 -7.542 1.00 0.00 N ATOM 0 H LYS A 19 -3.938 4.820 -7.873 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.515 4.467 -9.009 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.504 6.326 -7.429 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.031 7.123 -8.917 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.416 7.028 -9.716 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.883 6.250 -8.217 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.715 8.348 -7.067 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.904 9.099 -8.639 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.416 8.218 -8.455 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.067 8.120 -6.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.976 10.286 -7.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.380 10.456 -6.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.718 10.551 -8.436 1.00 0.00 H new ATOM 302 N LYS A 20 -4.245 5.021 -11.189 1.00 0.00 N ATOM 303 CA LYS A 20 -4.032 5.199 -12.651 1.00 0.00 C ATOM 304 C LYS A 20 -5.000 4.278 -13.384 1.00 0.00 C ATOM 305 O LYS A 20 -5.400 4.529 -14.503 1.00 0.00 O ATOM 306 CB LYS A 20 -2.555 4.911 -13.021 1.00 0.00 C ATOM 307 CG LYS A 20 -2.354 3.452 -13.457 1.00 0.00 C ATOM 308 CD LYS A 20 -0.855 3.169 -13.593 1.00 0.00 C ATOM 309 CE LYS A 20 -0.652 1.801 -14.242 1.00 0.00 C ATOM 310 NZ LYS A 20 -1.316 0.754 -13.415 1.00 0.00 N ATOM 0 H LYS A 20 -3.427 4.720 -10.659 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.230 6.229 -12.948 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.245 5.578 -13.826 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.916 5.126 -12.164 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.799 2.777 -12.726 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.858 3.271 -14.406 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.381 3.943 -14.196 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.379 3.193 -12.613 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.066 1.800 -15.250 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.412 1.585 -14.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.834 -0.157 -13.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.266 1.021 -12.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.312 0.666 -13.701 1.00 0.00 H new ATOM 324 N ARG A 21 -5.414 3.233 -12.728 1.00 0.00 N ATOM 325 CA ARG A 21 -6.399 2.303 -13.329 1.00 0.00 C ATOM 326 C ARG A 21 -7.757 2.727 -12.797 1.00 0.00 C ATOM 327 O ARG A 21 -8.372 3.649 -13.295 1.00 0.00 O ATOM 328 CB ARG A 21 -6.090 0.867 -12.883 1.00 0.00 C ATOM 329 CG ARG A 21 -4.960 0.293 -13.746 1.00 0.00 C ATOM 330 CD ARG A 21 -4.371 -0.962 -13.082 1.00 0.00 C ATOM 331 NE ARG A 21 -3.040 -1.278 -13.701 1.00 0.00 N ATOM 332 CZ ARG A 21 -2.904 -1.426 -14.994 1.00 0.00 C ATOM 333 NH1 ARG A 21 -3.952 -1.525 -15.766 1.00 0.00 N ATOM 334 NH2 ARG A 21 -1.710 -1.539 -15.510 1.00 0.00 N ATOM 0 H ARG A 21 -5.106 2.983 -11.788 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.370 2.333 -14.418 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.800 0.856 -11.832 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.982 0.247 -12.974 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.340 0.045 -14.737 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.180 1.042 -13.882 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.256 -0.800 -12.010 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.051 -1.805 -13.206 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.223 -1.380 -13.099 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.888 -1.487 -15.363 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.835 -1.640 -16.773 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.889 -1.512 -14.906 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.599 -1.655 -16.517 1.00 0.00 H new ATOM 348 N LYS A 22 -8.216 2.086 -11.763 1.00 0.00 N ATOM 349 CA LYS A 22 -9.514 2.482 -11.155 1.00 0.00 C ATOM 350 C LYS A 22 -9.515 2.062 -9.684 1.00 0.00 C ATOM 351 O LYS A 22 -10.422 1.393 -9.230 1.00 0.00 O ATOM 352 CB LYS A 22 -10.678 1.797 -11.881 1.00 0.00 C ATOM 353 CG LYS A 22 -10.804 2.346 -13.305 1.00 0.00 C ATOM 354 CD LYS A 22 -12.172 1.964 -13.884 1.00 0.00 C ATOM 355 CE LYS A 22 -12.155 2.126 -15.406 1.00 0.00 C ATOM 356 NZ LYS A 22 -11.394 0.999 -16.018 1.00 0.00 N ATOM 0 H LYS A 22 -7.747 1.302 -11.310 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.638 3.561 -11.242 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.515 0.720 -11.911 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.606 1.964 -11.335 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.690 3.430 -13.299 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.008 1.945 -13.932 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.413 0.934 -13.622 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.949 2.594 -13.451 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -13.174 2.142 -15.792 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.697 3.077 -15.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.643 0.918 -17.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.374 1.179 -15.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.634 0.113 -15.530 1.00 0.00 H new ATOM 370 N LEU A 23 -8.496 2.425 -8.941 1.00 0.00 N ATOM 371 CA LEU A 23 -8.426 2.018 -7.497 1.00 0.00 C ATOM 372 C LEU A 23 -8.196 3.229 -6.595 1.00 0.00 C ATOM 373 O LEU A 23 -7.606 4.217 -6.977 1.00 0.00 O ATOM 374 CB LEU A 23 -7.243 1.074 -7.297 1.00 0.00 C ATOM 375 CG LEU A 23 -7.456 -0.251 -8.031 1.00 0.00 C ATOM 376 CD1 LEU A 23 -6.207 -1.108 -7.825 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.693 -0.984 -7.475 1.00 0.00 C ATOM 0 H LEU A 23 -7.710 2.985 -9.270 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.371 1.539 -7.239 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.331 1.549 -7.658 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.103 0.884 -6.233 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.623 -0.066 -9.092 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.331 -2.061 -8.339 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.338 -0.588 -8.229 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.060 -1.286 -6.760 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.829 -1.924 -8.009 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.549 -1.187 -6.414 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.576 -0.360 -7.609 1.00 0.00 H new ATOM 389 N SER A 24 -8.642 3.130 -5.377 1.00 0.00 N ATOM 390 CA SER A 24 -8.442 4.229 -4.395 1.00 0.00 C ATOM 391 C SER A 24 -8.393 3.609 -2.997 1.00 0.00 C ATOM 392 O SER A 24 -9.171 2.732 -2.688 1.00 0.00 O ATOM 393 CB SER A 24 -9.606 5.217 -4.480 1.00 0.00 C ATOM 394 OG SER A 24 -10.827 4.496 -4.582 1.00 0.00 O ATOM 0 H SER A 24 -9.145 2.320 -5.014 1.00 0.00 H new ATOM 0 HA SER A 24 -7.516 4.763 -4.607 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.621 5.857 -3.597 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.482 5.869 -5.344 1.00 0.00 H new ATOM 0 HG SER A 24 -11.576 5.126 -4.635 1.00 0.00 H new ATOM 400 N LEU A 25 -7.493 4.035 -2.147 1.00 0.00 N ATOM 401 CA LEU A 25 -7.442 3.436 -0.774 1.00 0.00 C ATOM 402 C LEU A 25 -8.864 3.384 -0.196 1.00 0.00 C ATOM 403 O LEU A 25 -9.140 2.682 0.755 1.00 0.00 O ATOM 404 CB LEU A 25 -6.559 4.289 0.145 1.00 0.00 C ATOM 405 CG LEU A 25 -5.097 4.273 -0.352 1.00 0.00 C ATOM 406 CD1 LEU A 25 -4.390 5.566 0.068 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.352 3.078 0.261 1.00 0.00 C ATOM 0 H LEU A 25 -6.801 4.760 -2.337 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.024 2.432 -0.839 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.931 5.313 0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.608 3.907 1.165 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.097 4.190 -1.439 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.359 5.548 -0.286 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.908 6.421 -0.366 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.399 5.649 1.155 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.321 3.071 -0.093 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.362 3.162 1.348 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.843 2.152 -0.036 1.00 0.00 H new ATOM 419 N SER A 26 -9.771 4.123 -0.774 1.00 0.00 N ATOM 420 CA SER A 26 -11.173 4.115 -0.272 1.00 0.00 C ATOM 421 C SER A 26 -11.914 2.907 -0.852 1.00 0.00 C ATOM 422 O SER A 26 -12.762 2.321 -0.211 1.00 0.00 O ATOM 423 CB SER A 26 -11.874 5.404 -0.710 1.00 0.00 C ATOM 424 OG SER A 26 -13.270 5.165 -0.825 1.00 0.00 O ATOM 0 H SER A 26 -9.601 4.733 -1.574 1.00 0.00 H new ATOM 0 HA SER A 26 -11.173 4.052 0.816 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.688 6.197 0.015 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.472 5.744 -1.664 1.00 0.00 H new ATOM 0 HG SER A 26 -13.721 5.989 -1.104 1.00 0.00 H new ATOM 430 N ALA A 27 -11.599 2.533 -2.063 1.00 0.00 N ATOM 431 CA ALA A 27 -12.283 1.366 -2.691 1.00 0.00 C ATOM 432 C ALA A 27 -11.834 0.064 -2.015 1.00 0.00 C ATOM 433 O ALA A 27 -12.644 -0.760 -1.645 1.00 0.00 O ATOM 434 CB ALA A 27 -11.932 1.312 -4.178 1.00 0.00 C ATOM 0 H ALA A 27 -10.896 2.987 -2.646 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.360 1.477 -2.569 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.431 0.460 -4.639 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.261 2.231 -4.663 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.853 1.207 -4.294 1.00 0.00 H new ATOM 440 N LEU A 28 -10.553 -0.132 -1.848 1.00 0.00 N ATOM 441 CA LEU A 28 -10.073 -1.387 -1.197 1.00 0.00 C ATOM 442 C LEU A 28 -10.657 -1.479 0.215 1.00 0.00 C ATOM 443 O LEU A 28 -11.029 -2.541 0.672 1.00 0.00 O ATOM 444 CB LEU A 28 -8.537 -1.361 -1.099 1.00 0.00 C ATOM 445 CG LEU A 28 -7.881 -1.899 -2.377 1.00 0.00 C ATOM 446 CD1 LEU A 28 -8.220 -3.394 -2.591 1.00 0.00 C ATOM 447 CD2 LEU A 28 -8.345 -1.068 -3.574 1.00 0.00 C ATOM 0 H LEU A 28 -9.821 0.519 -2.132 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.390 -2.245 -1.789 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.200 -0.340 -0.919 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.216 -1.958 -0.245 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.799 -1.817 -2.277 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.742 -3.748 -3.504 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.857 -3.974 -1.743 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.300 -3.513 -2.677 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.880 -1.449 -4.483 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.429 -1.135 -3.665 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.057 -0.027 -3.428 1.00 0.00 H new ATOM 459 N SER A 29 -10.732 -0.381 0.909 1.00 0.00 N ATOM 460 CA SER A 29 -11.276 -0.420 2.294 1.00 0.00 C ATOM 461 C SER A 29 -12.738 -0.881 2.258 1.00 0.00 C ATOM 462 O SER A 29 -13.145 -1.766 2.985 1.00 0.00 O ATOM 463 CB SER A 29 -11.214 0.979 2.903 1.00 0.00 C ATOM 464 OG SER A 29 -9.886 1.467 2.824 1.00 0.00 O ATOM 0 H SER A 29 -10.442 0.540 0.580 1.00 0.00 H new ATOM 0 HA SER A 29 -10.685 -1.113 2.893 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.892 1.649 2.373 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.542 0.950 3.942 1.00 0.00 H new ATOM 0 HG SER A 29 -9.796 2.046 2.038 1.00 0.00 H new ATOM 470 N ARG A 30 -13.529 -0.270 1.417 1.00 0.00 N ATOM 471 CA ARG A 30 -14.970 -0.642 1.313 1.00 0.00 C ATOM 472 C ARG A 30 -15.122 -2.034 0.679 1.00 0.00 C ATOM 473 O ARG A 30 -16.052 -2.757 0.975 1.00 0.00 O ATOM 474 CB ARG A 30 -15.680 0.423 0.457 1.00 0.00 C ATOM 475 CG ARG A 30 -16.998 -0.118 -0.117 1.00 0.00 C ATOM 476 CD ARG A 30 -17.828 1.045 -0.662 1.00 0.00 C ATOM 477 NE ARG A 30 -16.999 1.832 -1.620 1.00 0.00 N ATOM 478 CZ ARG A 30 -17.562 2.697 -2.421 1.00 0.00 C ATOM 479 NH1 ARG A 30 -18.852 2.886 -2.373 1.00 0.00 N ATOM 480 NH2 ARG A 30 -16.832 3.376 -3.266 1.00 0.00 N ATOM 0 H ARG A 30 -13.235 0.479 0.791 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.418 -0.681 2.306 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -15.879 1.307 1.062 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -15.026 0.735 -0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -16.794 -0.837 -0.910 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -17.555 -0.646 0.657 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -18.721 0.668 -1.160 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -18.164 1.682 0.156 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.989 1.694 -1.650 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -19.420 2.359 -1.710 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -19.292 3.561 -2.998 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -15.823 3.231 -3.300 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.271 4.051 -3.892 1.00 0.00 H new ATOM 494 N GLN A 31 -14.241 -2.404 -0.205 1.00 0.00 N ATOM 495 CA GLN A 31 -14.368 -3.732 -0.869 1.00 0.00 C ATOM 496 C GLN A 31 -14.149 -4.866 0.138 1.00 0.00 C ATOM 497 O GLN A 31 -14.725 -5.928 0.011 1.00 0.00 O ATOM 498 CB GLN A 31 -13.339 -3.831 -1.997 1.00 0.00 C ATOM 499 CG GLN A 31 -13.823 -3.016 -3.201 1.00 0.00 C ATOM 500 CD GLN A 31 -12.666 -2.814 -4.183 1.00 0.00 C ATOM 501 OE1 GLN A 31 -12.688 -1.903 -4.986 1.00 0.00 O ATOM 502 NE2 GLN A 31 -11.654 -3.635 -4.153 1.00 0.00 N ATOM 0 H GLN A 31 -13.439 -1.846 -0.497 1.00 0.00 H new ATOM 0 HA GLN A 31 -15.374 -3.829 -1.277 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.373 -3.458 -1.656 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.196 -4.873 -2.283 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -14.647 -3.532 -3.695 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.205 -2.050 -2.870 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.637 -4.399 -3.478 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.879 -3.513 -4.805 1.00 0.00 H new ATOM 511 N PHE A 32 -13.322 -4.660 1.134 1.00 0.00 N ATOM 512 CA PHE A 32 -13.068 -5.744 2.142 1.00 0.00 C ATOM 513 C PHE A 32 -13.881 -5.466 3.409 1.00 0.00 C ATOM 514 O PHE A 32 -14.242 -6.376 4.129 1.00 0.00 O ATOM 515 CB PHE A 32 -11.568 -5.791 2.473 1.00 0.00 C ATOM 516 CG PHE A 32 -10.841 -6.538 1.376 1.00 0.00 C ATOM 517 CD1 PHE A 32 -10.368 -5.847 0.245 1.00 0.00 C ATOM 518 CD2 PHE A 32 -10.659 -7.929 1.478 1.00 0.00 C ATOM 519 CE1 PHE A 32 -9.710 -6.548 -0.783 1.00 0.00 C ATOM 520 CE2 PHE A 32 -9.999 -8.630 0.451 1.00 0.00 C ATOM 521 CZ PHE A 32 -9.525 -7.940 -0.680 1.00 0.00 C ATOM 0 H PHE A 32 -12.812 -3.792 1.295 1.00 0.00 H new ATOM 0 HA PHE A 32 -13.372 -6.707 1.732 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.172 -4.780 2.566 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.410 -6.284 3.432 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -10.510 -4.779 0.166 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.026 -8.459 2.344 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -9.347 -6.018 -1.651 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -9.856 -9.698 0.531 1.00 0.00 H new ATOM 0 HZ PHE A 32 -9.020 -8.478 -1.469 1.00 0.00 H new ATOM 531 N GLY A 33 -14.195 -4.218 3.677 1.00 0.00 N ATOM 532 CA GLY A 33 -15.014 -3.876 4.886 1.00 0.00 C ATOM 533 C GLY A 33 -14.215 -3.006 5.858 1.00 0.00 C ATOM 534 O GLY A 33 -14.725 -2.044 6.394 1.00 0.00 O ATOM 0 H GLY A 33 -13.918 -3.419 3.107 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.919 -3.350 4.581 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.331 -4.791 5.387 1.00 0.00 H new ATOM 538 N TYR A 34 -12.974 -3.332 6.104 1.00 0.00 N ATOM 539 CA TYR A 34 -12.175 -2.513 7.065 1.00 0.00 C ATOM 540 C TYR A 34 -12.353 -1.021 6.754 1.00 0.00 C ATOM 541 O TYR A 34 -12.114 -0.570 5.650 1.00 0.00 O ATOM 542 CB TYR A 34 -10.691 -2.879 6.972 1.00 0.00 C ATOM 543 CG TYR A 34 -10.524 -4.384 6.976 1.00 0.00 C ATOM 544 CD1 TYR A 34 -11.080 -5.161 8.014 1.00 0.00 C ATOM 545 CD2 TYR A 34 -9.806 -5.009 5.940 1.00 0.00 C ATOM 546 CE1 TYR A 34 -10.916 -6.560 8.013 1.00 0.00 C ATOM 547 CE2 TYR A 34 -9.644 -6.405 5.940 1.00 0.00 C ATOM 548 CZ TYR A 34 -10.199 -7.181 6.974 1.00 0.00 C ATOM 549 OH TYR A 34 -10.038 -8.552 6.973 1.00 0.00 O ATOM 0 H TYR A 34 -12.482 -4.122 5.686 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.530 -2.719 8.075 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.262 -2.460 6.062 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -10.148 -2.443 7.810 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.632 -4.683 8.810 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.379 -4.416 5.145 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.340 -7.155 8.808 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -9.092 -6.883 5.144 1.00 0.00 H new ATOM 0 HH TYR A 34 -9.520 -8.820 6.186 1.00 0.00 H new ATOM 559 N ALA A 35 -12.786 -0.258 7.721 1.00 0.00 N ATOM 560 CA ALA A 35 -12.993 1.205 7.498 1.00 0.00 C ATOM 561 C ALA A 35 -11.759 1.790 6.776 1.00 0.00 C ATOM 562 O ALA A 35 -10.686 1.227 6.865 1.00 0.00 O ATOM 563 CB ALA A 35 -13.181 1.889 8.866 1.00 0.00 C ATOM 0 H ALA A 35 -13.007 -0.586 8.661 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.876 1.374 6.881 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.333 2.958 8.720 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -14.050 1.464 9.369 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.293 1.729 9.478 1.00 0.00 H new ATOM 569 N PRO A 36 -11.928 2.910 6.091 1.00 0.00 N ATOM 570 CA PRO A 36 -10.803 3.549 5.382 1.00 0.00 C ATOM 571 C PRO A 36 -9.656 3.831 6.364 1.00 0.00 C ATOM 572 O PRO A 36 -8.498 3.816 5.998 1.00 0.00 O ATOM 573 CB PRO A 36 -11.386 4.862 4.802 1.00 0.00 C ATOM 574 CG PRO A 36 -12.886 4.928 5.215 1.00 0.00 C ATOM 575 CD PRO A 36 -13.223 3.619 5.962 1.00 0.00 C ATOM 0 HA PRO A 36 -10.389 2.918 4.595 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.844 5.726 5.187 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.286 4.880 3.717 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.069 5.792 5.854 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.520 5.041 4.336 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.661 3.823 6.939 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.947 3.022 5.407 1.00 0.00 H new ATOM 583 N THR A 37 -9.973 4.091 7.600 1.00 0.00 N ATOM 584 CA THR A 37 -8.904 4.375 8.598 1.00 0.00 C ATOM 585 C THR A 37 -7.984 3.160 8.723 1.00 0.00 C ATOM 586 O THR A 37 -6.777 3.278 8.668 1.00 0.00 O ATOM 587 CB THR A 37 -9.543 4.676 9.955 1.00 0.00 C ATOM 588 OG1 THR A 37 -10.402 3.605 10.319 1.00 0.00 O ATOM 589 CG2 THR A 37 -10.349 5.971 9.864 1.00 0.00 C ATOM 0 H THR A 37 -10.926 4.119 7.963 1.00 0.00 H new ATOM 0 HA THR A 37 -8.321 5.236 8.272 1.00 0.00 H new ATOM 0 HB THR A 37 -8.763 4.789 10.708 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.811 3.795 11.189 1.00 0.00 H new ATOM 0 HG21 THR A 37 -10.804 6.185 10.831 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.689 6.792 9.584 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.130 5.861 9.112 1.00 0.00 H new ATOM 597 N THR A 38 -8.542 1.996 8.885 1.00 0.00 N ATOM 598 CA THR A 38 -7.695 0.777 9.012 1.00 0.00 C ATOM 599 C THR A 38 -6.764 0.668 7.801 1.00 0.00 C ATOM 600 O THR A 38 -5.558 0.773 7.918 1.00 0.00 O ATOM 601 CB THR A 38 -8.604 -0.458 9.075 1.00 0.00 C ATOM 602 OG1 THR A 38 -9.247 -0.504 10.342 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.783 -1.739 8.876 1.00 0.00 C ATOM 0 H THR A 38 -9.548 1.834 8.935 1.00 0.00 H new ATOM 0 HA THR A 38 -7.094 0.840 9.919 1.00 0.00 H new ATOM 0 HB THR A 38 -9.348 -0.389 8.281 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.830 -1.291 10.385 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.443 -2.605 8.924 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.293 -1.709 7.903 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.029 -1.814 9.660 1.00 0.00 H new ATOM 611 N LEU A 39 -7.314 0.440 6.642 1.00 0.00 N ATOM 612 CA LEU A 39 -6.464 0.303 5.430 1.00 0.00 C ATOM 613 C LEU A 39 -5.489 1.481 5.351 1.00 0.00 C ATOM 614 O LEU A 39 -4.308 1.307 5.128 1.00 0.00 O ATOM 615 CB LEU A 39 -7.361 0.271 4.186 1.00 0.00 C ATOM 616 CG LEU A 39 -6.516 0.056 2.923 1.00 0.00 C ATOM 617 CD1 LEU A 39 -5.691 -1.241 3.034 1.00 0.00 C ATOM 618 CD2 LEU A 39 -7.440 -0.041 1.712 1.00 0.00 C ATOM 0 H LEU A 39 -8.317 0.343 6.482 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.891 -0.623 5.482 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.096 -0.529 4.280 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.916 1.206 4.106 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.833 0.898 2.811 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.099 -1.374 2.128 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.026 -1.177 3.896 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.363 -2.090 3.157 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.845 -0.194 0.812 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.123 -0.880 1.842 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.012 0.882 1.616 1.00 0.00 H new ATOM 630 N ALA A 40 -5.971 2.679 5.528 1.00 0.00 N ATOM 631 CA ALA A 40 -5.066 3.862 5.466 1.00 0.00 C ATOM 632 C ALA A 40 -3.922 3.686 6.471 1.00 0.00 C ATOM 633 O ALA A 40 -2.764 3.613 6.111 1.00 0.00 O ATOM 634 CB ALA A 40 -5.857 5.124 5.810 1.00 0.00 C ATOM 0 H ALA A 40 -6.951 2.891 5.713 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.654 3.952 4.461 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.197 5.990 5.765 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.670 5.250 5.095 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.268 5.033 6.815 1.00 0.00 H new ATOM 640 N ASN A 41 -4.248 3.633 7.734 1.00 0.00 N ATOM 641 CA ASN A 41 -3.204 3.478 8.790 1.00 0.00 C ATOM 642 C ASN A 41 -2.368 2.218 8.540 1.00 0.00 C ATOM 643 O ASN A 41 -1.373 1.989 9.199 1.00 0.00 O ATOM 644 CB ASN A 41 -3.882 3.374 10.160 1.00 0.00 C ATOM 645 CG ASN A 41 -2.817 3.232 11.250 1.00 0.00 C ATOM 646 OD1 ASN A 41 -1.785 3.869 11.195 1.00 0.00 O ATOM 647 ND2 ASN A 41 -3.028 2.416 12.247 1.00 0.00 N ATOM 0 H ASN A 41 -5.204 3.691 8.084 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.545 4.346 8.764 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.490 4.260 10.344 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.554 2.516 10.180 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.326 2.314 12.980 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.895 1.881 12.293 1.00 0.00 H new ATOM 654 N ALA A 42 -2.762 1.390 7.611 1.00 0.00 N ATOM 655 CA ALA A 42 -1.976 0.150 7.347 1.00 0.00 C ATOM 656 C ALA A 42 -0.663 0.515 6.653 1.00 0.00 C ATOM 657 O ALA A 42 0.073 -0.341 6.204 1.00 0.00 O ATOM 658 CB ALA A 42 -2.782 -0.793 6.450 1.00 0.00 C ATOM 0 H ALA A 42 -3.588 1.517 7.027 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.762 -0.348 8.293 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.204 -1.697 6.260 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.716 -1.057 6.946 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.001 -0.297 5.504 1.00 0.00 H new ATOM 664 N LEU A 43 -0.371 1.783 6.549 1.00 0.00 N ATOM 665 CA LEU A 43 0.887 2.210 5.875 1.00 0.00 C ATOM 666 C LEU A 43 2.047 2.212 6.879 1.00 0.00 C ATOM 667 O LEU A 43 3.200 2.153 6.496 1.00 0.00 O ATOM 668 CB LEU A 43 0.700 3.625 5.308 1.00 0.00 C ATOM 669 CG LEU A 43 -0.156 3.572 4.022 1.00 0.00 C ATOM 670 CD1 LEU A 43 -0.900 4.898 3.837 1.00 0.00 C ATOM 671 CD2 LEU A 43 0.742 3.330 2.800 1.00 0.00 C ATOM 0 H LEU A 43 -0.952 2.543 6.903 1.00 0.00 H new ATOM 0 HA LEU A 43 1.117 1.514 5.068 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.217 4.262 6.050 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.671 4.069 5.090 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.873 2.756 4.115 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.501 4.854 2.929 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.550 5.073 4.694 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.179 5.711 3.756 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.129 3.294 1.899 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.466 4.140 2.714 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.269 2.383 2.918 1.00 0.00 H new ATOM 683 N GLU A 44 1.757 2.291 8.159 1.00 0.00 N ATOM 684 CA GLU A 44 2.852 2.315 9.186 1.00 0.00 C ATOM 685 C GLU A 44 2.551 1.338 10.329 1.00 0.00 C ATOM 686 O GLU A 44 3.434 0.968 11.077 1.00 0.00 O ATOM 687 CB GLU A 44 2.969 3.728 9.759 1.00 0.00 C ATOM 688 CG GLU A 44 1.583 4.228 10.172 1.00 0.00 C ATOM 689 CD GLU A 44 1.701 5.638 10.753 1.00 0.00 C ATOM 690 OE1 GLU A 44 2.251 6.493 10.077 1.00 0.00 O ATOM 691 OE2 GLU A 44 1.242 5.840 11.866 1.00 0.00 O ATOM 0 H GLU A 44 0.811 2.340 8.536 1.00 0.00 H new ATOM 0 HA GLU A 44 3.785 2.017 8.707 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.639 3.729 10.619 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.403 4.398 9.017 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.915 4.233 9.311 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.147 3.555 10.910 1.00 0.00 H new ATOM 698 N ARG A 45 1.321 0.932 10.494 1.00 0.00 N ATOM 699 CA ARG A 45 1.003 -0.003 11.613 1.00 0.00 C ATOM 700 C ARG A 45 1.484 -1.415 11.273 1.00 0.00 C ATOM 701 O ARG A 45 1.380 -1.868 10.150 1.00 0.00 O ATOM 702 CB ARG A 45 -0.509 -0.018 11.870 1.00 0.00 C ATOM 703 CG ARG A 45 -0.795 -0.725 13.207 1.00 0.00 C ATOM 704 CD ARG A 45 -0.448 0.198 14.405 1.00 0.00 C ATOM 705 NE ARG A 45 0.532 -0.486 15.313 1.00 0.00 N ATOM 706 CZ ARG A 45 0.324 -1.703 15.745 1.00 0.00 C ATOM 707 NH1 ARG A 45 -0.792 -2.316 15.461 1.00 0.00 N ATOM 708 NH2 ARG A 45 1.225 -2.299 16.477 1.00 0.00 N ATOM 0 H ARG A 45 0.530 1.203 9.910 1.00 0.00 H new ATOM 0 HA ARG A 45 1.515 0.339 12.512 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.894 1.001 11.896 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.022 -0.532 11.057 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.846 -1.010 13.255 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.212 -1.644 13.269 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.027 1.136 14.042 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.354 0.448 14.957 1.00 0.00 H new ATOM 0 HE ARG A 45 1.377 0.008 15.599 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.504 -1.846 14.901 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.953 -3.265 15.799 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.092 -1.816 16.713 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.062 -3.248 16.814 1.00 0.00 H new ATOM 722 N HIS A 46 2.006 -2.112 12.248 1.00 0.00 N ATOM 723 CA HIS A 46 2.501 -3.500 12.009 1.00 0.00 C ATOM 724 C HIS A 46 1.340 -4.398 11.574 1.00 0.00 C ATOM 725 O HIS A 46 0.666 -4.995 12.389 1.00 0.00 O ATOM 726 CB HIS A 46 3.104 -4.050 13.305 1.00 0.00 C ATOM 727 CG HIS A 46 4.033 -3.027 13.902 1.00 0.00 C ATOM 728 ND1 HIS A 46 4.147 -2.842 15.272 1.00 0.00 N ATOM 729 CD2 HIS A 46 4.899 -2.127 13.332 1.00 0.00 C ATOM 730 CE1 HIS A 46 5.050 -1.866 15.477 1.00 0.00 C ATOM 731 NE2 HIS A 46 5.539 -1.395 14.327 1.00 0.00 N ATOM 0 H HIS A 46 2.111 -1.777 13.206 1.00 0.00 H new ATOM 0 HA HIS A 46 3.257 -3.483 11.224 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.311 -4.293 14.012 1.00 0.00 H new ATOM 0 HB3 HIS A 46 3.646 -4.974 13.103 1.00 0.00 H new ATOM 0 HD2 HIS A 46 5.059 -2.006 12.271 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.344 -1.507 16.452 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.233 -0.657 14.205 1.00 0.00 H new ATOM 739 N TRP A 47 1.107 -4.505 10.297 1.00 0.00 N ATOM 740 CA TRP A 47 -0.005 -5.370 9.810 1.00 0.00 C ATOM 741 C TRP A 47 0.191 -5.614 8.304 1.00 0.00 C ATOM 742 O TRP A 47 -0.547 -5.085 7.497 1.00 0.00 O ATOM 743 CB TRP A 47 -1.338 -4.656 10.064 1.00 0.00 C ATOM 744 CG TRP A 47 -2.481 -5.523 9.637 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.654 -6.823 9.982 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.617 -5.169 8.798 1.00 0.00 C ATOM 747 NE1 TRP A 47 -3.816 -7.291 9.394 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.447 -6.312 8.656 1.00 0.00 C ATOM 749 CE3 TRP A 47 -4.004 -3.976 8.145 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.621 -6.276 7.894 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -5.188 -3.933 7.378 1.00 0.00 C ATOM 752 CH2 TRP A 47 -5.992 -5.082 7.252 1.00 0.00 C ATOM 0 H TRP A 47 1.639 -4.031 9.567 1.00 0.00 H new ATOM 0 HA TRP A 47 -0.009 -6.326 10.334 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.432 -4.413 11.122 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.364 -3.713 9.517 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -1.993 -7.399 10.613 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.164 -8.245 9.494 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.390 -3.092 8.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -6.236 -7.158 7.800 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.478 -3.016 6.886 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.895 -5.046 6.661 1.00 0.00 H new ATOM 763 N PRO A 48 1.213 -6.383 7.966 1.00 0.00 N ATOM 764 CA PRO A 48 1.540 -6.679 6.553 1.00 0.00 C ATOM 765 C PRO A 48 0.351 -7.314 5.813 1.00 0.00 C ATOM 766 O PRO A 48 0.336 -7.371 4.599 1.00 0.00 O ATOM 767 CB PRO A 48 2.750 -7.644 6.619 1.00 0.00 C ATOM 768 CG PRO A 48 3.193 -7.734 8.108 1.00 0.00 C ATOM 769 CD PRO A 48 2.126 -7.008 8.955 1.00 0.00 C ATOM 0 HA PRO A 48 1.771 -5.773 5.994 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.477 -8.629 6.240 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.567 -7.278 5.997 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.285 -8.775 8.418 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.171 -7.272 8.246 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.592 -7.706 9.600 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.579 -6.258 9.603 1.00 0.00 H new ATOM 777 N LYS A 49 -0.646 -7.787 6.511 1.00 0.00 N ATOM 778 CA LYS A 49 -1.802 -8.403 5.798 1.00 0.00 C ATOM 779 C LYS A 49 -2.595 -7.284 5.112 1.00 0.00 C ATOM 780 O LYS A 49 -3.294 -7.505 4.141 1.00 0.00 O ATOM 781 CB LYS A 49 -2.675 -9.174 6.813 1.00 0.00 C ATOM 782 CG LYS A 49 -4.114 -9.419 6.294 1.00 0.00 C ATOM 783 CD LYS A 49 -4.124 -10.297 5.027 1.00 0.00 C ATOM 784 CE LYS A 49 -3.928 -11.775 5.393 1.00 0.00 C ATOM 785 NZ LYS A 49 -4.949 -12.185 6.398 1.00 0.00 N ATOM 0 H LYS A 49 -0.711 -7.775 7.529 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.464 -9.111 5.041 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.205 -10.132 7.037 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.720 -8.614 7.747 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.705 -9.900 7.074 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.590 -8.463 6.077 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.068 -10.170 4.497 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -3.333 -9.976 4.349 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.013 -12.395 4.500 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -2.926 -11.930 5.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.167 -13.195 6.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.579 -12.021 7.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.815 -11.626 6.261 1.00 0.00 H new ATOM 799 N GLY A 50 -2.471 -6.078 5.595 1.00 0.00 N ATOM 800 CA GLY A 50 -3.196 -4.946 4.956 1.00 0.00 C ATOM 801 C GLY A 50 -2.453 -4.556 3.678 1.00 0.00 C ATOM 802 O GLY A 50 -3.023 -4.023 2.741 1.00 0.00 O ATOM 0 H GLY A 50 -1.900 -5.829 6.403 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.221 -5.235 4.725 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.249 -4.097 5.638 1.00 0.00 H new ATOM 806 N GLU A 51 -1.177 -4.836 3.629 1.00 0.00 N ATOM 807 CA GLU A 51 -0.394 -4.510 2.418 1.00 0.00 C ATOM 808 C GLU A 51 -0.841 -5.474 1.322 1.00 0.00 C ATOM 809 O GLU A 51 -0.896 -5.136 0.156 1.00 0.00 O ATOM 810 CB GLU A 51 1.097 -4.702 2.720 1.00 0.00 C ATOM 811 CG GLU A 51 1.620 -3.567 3.616 1.00 0.00 C ATOM 812 CD GLU A 51 0.632 -3.267 4.746 1.00 0.00 C ATOM 813 OE1 GLU A 51 -0.410 -2.703 4.459 1.00 0.00 O ATOM 814 OE2 GLU A 51 0.935 -3.602 5.878 1.00 0.00 O ATOM 0 H GLU A 51 -0.649 -5.278 4.382 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.552 -3.478 2.103 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.253 -5.662 3.212 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.662 -4.726 1.788 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.586 -3.845 4.036 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.779 -2.670 3.018 1.00 0.00 H new ATOM 821 N GLN A 52 -1.190 -6.673 1.710 1.00 0.00 N ATOM 822 CA GLN A 52 -1.671 -7.677 0.725 1.00 0.00 C ATOM 823 C GLN A 52 -2.948 -7.150 0.074 1.00 0.00 C ATOM 824 O GLN A 52 -3.171 -7.319 -1.104 1.00 0.00 O ATOM 825 CB GLN A 52 -1.977 -8.994 1.447 1.00 0.00 C ATOM 826 CG GLN A 52 -0.670 -9.661 1.917 1.00 0.00 C ATOM 827 CD GLN A 52 -0.092 -10.541 0.802 1.00 0.00 C ATOM 828 OE1 GLN A 52 -0.095 -11.751 0.906 1.00 0.00 O ATOM 829 NE2 GLN A 52 0.406 -9.982 -0.266 1.00 0.00 N ATOM 0 H GLN A 52 -1.161 -6.999 2.676 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.907 -7.850 -0.033 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.625 -8.806 2.303 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.517 -9.666 0.780 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.055 -8.898 2.200 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.860 -10.265 2.805 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.409 -8.966 -0.355 1.00 0.00 H new ATOM 0 HE22 GLN A 52 0.792 -10.561 -1.012 1.00 0.00 H new ATOM 838 N ILE A 53 -3.787 -6.503 0.838 1.00 0.00 N ATOM 839 CA ILE A 53 -5.051 -5.963 0.263 1.00 0.00 C ATOM 840 C ILE A 53 -4.716 -5.060 -0.930 1.00 0.00 C ATOM 841 O ILE A 53 -5.214 -5.249 -2.024 1.00 0.00 O ATOM 842 CB ILE A 53 -5.799 -5.163 1.341 1.00 0.00 C ATOM 843 CG1 ILE A 53 -6.265 -6.133 2.442 1.00 0.00 C ATOM 844 CG2 ILE A 53 -7.013 -4.453 0.723 1.00 0.00 C ATOM 845 CD1 ILE A 53 -6.928 -5.365 3.602 1.00 0.00 C ATOM 0 H ILE A 53 -3.651 -6.326 1.833 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.686 -6.781 -0.076 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.136 -4.410 1.766 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.971 -6.852 2.025 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.414 -6.702 2.816 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.536 -3.889 1.495 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -6.677 -3.772 -0.059 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.688 -5.193 0.294 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -7.250 -6.070 4.368 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.212 -4.664 4.031 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.792 -4.816 3.228 1.00 0.00 H new ATOM 857 N ILE A 54 -3.879 -4.078 -0.734 1.00 0.00 N ATOM 858 CA ILE A 54 -3.528 -3.165 -1.863 1.00 0.00 C ATOM 859 C ILE A 54 -2.781 -3.930 -2.965 1.00 0.00 C ATOM 860 O ILE A 54 -3.145 -3.876 -4.123 1.00 0.00 O ATOM 861 CB ILE A 54 -2.641 -2.031 -1.339 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.477 -1.145 -0.410 1.00 0.00 C ATOM 863 CG2 ILE A 54 -2.125 -1.199 -2.517 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.584 -0.160 0.367 1.00 0.00 C ATOM 0 H ILE A 54 -3.424 -3.868 0.154 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.447 -2.756 -2.284 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.791 -2.442 -0.795 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.212 -0.591 -0.994 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.032 -1.769 0.291 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.494 -0.392 -2.144 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.544 -1.835 -3.185 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.969 -0.777 -3.062 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.203 0.456 1.019 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.866 -0.717 0.969 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.049 0.479 -0.336 1.00 0.00 H new ATOM 876 N ALA A 55 -1.733 -4.623 -2.621 1.00 0.00 N ATOM 877 CA ALA A 55 -0.962 -5.369 -3.658 1.00 0.00 C ATOM 878 C ALA A 55 -1.875 -6.375 -4.359 1.00 0.00 C ATOM 879 O ALA A 55 -1.740 -6.637 -5.537 1.00 0.00 O ATOM 880 CB ALA A 55 0.197 -6.111 -2.992 1.00 0.00 C ATOM 0 H ALA A 55 -1.376 -4.706 -1.669 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.573 -4.665 -4.393 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.762 -6.657 -3.748 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.852 -5.394 -2.497 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.195 -6.812 -2.255 1.00 0.00 H new ATOM 886 N ASN A 56 -2.800 -6.943 -3.642 1.00 0.00 N ATOM 887 CA ASN A 56 -3.726 -7.935 -4.259 1.00 0.00 C ATOM 888 C ASN A 56 -4.446 -7.293 -5.445 1.00 0.00 C ATOM 889 O ASN A 56 -4.729 -7.935 -6.436 1.00 0.00 O ATOM 890 CB ASN A 56 -4.755 -8.392 -3.221 1.00 0.00 C ATOM 891 CG ASN A 56 -5.779 -9.314 -3.886 1.00 0.00 C ATOM 892 OD1 ASN A 56 -5.674 -10.520 -3.799 1.00 0.00 O ATOM 893 ND2 ASN A 56 -6.773 -8.793 -4.553 1.00 0.00 N ATOM 0 H ASN A 56 -2.957 -6.764 -2.650 1.00 0.00 H new ATOM 0 HA ASN A 56 -3.155 -8.797 -4.605 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -4.256 -8.914 -2.405 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -5.257 -7.528 -2.786 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.460 -9.399 -5.000 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -6.862 -7.780 -4.627 1.00 0.00 H new ATOM 900 N ALA A 57 -4.760 -6.032 -5.341 1.00 0.00 N ATOM 901 CA ALA A 57 -5.479 -5.348 -6.452 1.00 0.00 C ATOM 902 C ALA A 57 -4.635 -5.383 -7.737 1.00 0.00 C ATOM 903 O ALA A 57 -5.158 -5.543 -8.821 1.00 0.00 O ATOM 904 CB ALA A 57 -5.769 -3.896 -6.049 1.00 0.00 C ATOM 0 H ALA A 57 -4.550 -5.445 -4.534 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.419 -5.866 -6.645 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -6.295 -3.392 -6.859 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.388 -3.884 -5.152 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.830 -3.379 -5.849 1.00 0.00 H new ATOM 910 N LEU A 58 -3.339 -5.242 -7.630 1.00 0.00 N ATOM 911 CA LEU A 58 -2.484 -5.274 -8.855 1.00 0.00 C ATOM 912 C LEU A 58 -2.099 -6.726 -9.148 1.00 0.00 C ATOM 913 O LEU A 58 -1.243 -6.999 -9.965 1.00 0.00 O ATOM 914 CB LEU A 58 -1.203 -4.468 -8.609 1.00 0.00 C ATOM 915 CG LEU A 58 -1.497 -2.958 -8.610 1.00 0.00 C ATOM 916 CD1 LEU A 58 -0.371 -2.223 -7.874 1.00 0.00 C ATOM 917 CD2 LEU A 58 -1.574 -2.424 -10.050 1.00 0.00 C ATOM 0 H LEU A 58 -2.837 -5.107 -6.752 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.032 -4.846 -9.695 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.765 -4.757 -7.654 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.468 -4.700 -9.380 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.452 -2.789 -8.113 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.576 -1.152 -7.872 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -0.312 -2.583 -6.847 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.577 -2.411 -8.379 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.783 -1.354 -10.031 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.624 -2.599 -10.554 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.370 -2.939 -10.587 1.00 0.00 H new ATOM 929 N GLU A 59 -2.722 -7.658 -8.479 1.00 0.00 N ATOM 930 CA GLU A 59 -2.393 -9.093 -8.711 1.00 0.00 C ATOM 931 C GLU A 59 -0.886 -9.307 -8.551 1.00 0.00 C ATOM 932 O GLU A 59 -0.345 -10.298 -9.002 1.00 0.00 O ATOM 933 CB GLU A 59 -2.817 -9.496 -10.126 1.00 0.00 C ATOM 934 CG GLU A 59 -4.318 -9.260 -10.296 1.00 0.00 C ATOM 935 CD GLU A 59 -4.747 -9.696 -11.698 1.00 0.00 C ATOM 936 OE1 GLU A 59 -3.924 -10.261 -12.399 1.00 0.00 O ATOM 937 OE2 GLU A 59 -5.891 -9.456 -12.048 1.00 0.00 O ATOM 0 H GLU A 59 -3.446 -7.487 -7.781 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.926 -9.706 -7.984 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.261 -8.916 -10.863 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.581 -10.545 -10.303 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -4.873 -9.821 -9.544 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -4.551 -8.206 -10.144 1.00 0.00 H new ATOM 944 N THR A 60 -0.203 -8.386 -7.908 1.00 0.00 N ATOM 945 CA THR A 60 1.278 -8.532 -7.711 1.00 0.00 C ATOM 946 C THR A 60 1.576 -8.793 -6.230 1.00 0.00 C ATOM 947 O THR A 60 0.687 -9.059 -5.447 1.00 0.00 O ATOM 948 CB THR A 60 1.988 -7.251 -8.181 1.00 0.00 C ATOM 949 OG1 THR A 60 3.370 -7.522 -8.364 1.00 0.00 O ATOM 950 CG2 THR A 60 1.822 -6.128 -7.147 1.00 0.00 C ATOM 0 H THR A 60 -0.608 -7.538 -7.511 1.00 0.00 H new ATOM 0 HA THR A 60 1.645 -9.374 -8.298 1.00 0.00 H new ATOM 0 HB THR A 60 1.542 -6.928 -9.121 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.796 -6.762 -8.814 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.332 -5.231 -7.499 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.762 -5.913 -7.010 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.254 -6.442 -6.197 1.00 0.00 H new ATOM 958 N LYS A 61 2.827 -8.724 -5.846 1.00 0.00 N ATOM 959 CA LYS A 61 3.207 -8.975 -4.420 1.00 0.00 C ATOM 960 C LYS A 61 3.545 -7.632 -3.738 1.00 0.00 C ATOM 961 O LYS A 61 4.030 -6.736 -4.399 1.00 0.00 O ATOM 962 CB LYS A 61 4.458 -9.862 -4.398 1.00 0.00 C ATOM 963 CG LYS A 61 4.186 -11.189 -5.132 1.00 0.00 C ATOM 964 CD LYS A 61 5.513 -11.795 -5.635 1.00 0.00 C ATOM 965 CE LYS A 61 5.854 -11.236 -7.022 1.00 0.00 C ATOM 966 NZ LYS A 61 7.129 -11.839 -7.503 1.00 0.00 N ATOM 0 H LYS A 61 3.608 -8.503 -6.464 1.00 0.00 H new ATOM 0 HA LYS A 61 2.383 -9.460 -3.896 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.290 -9.341 -4.871 1.00 0.00 H new ATOM 0 HB3 LYS A 61 4.752 -10.062 -3.368 1.00 0.00 H new ATOM 0 HG2 LYS A 61 3.688 -11.889 -4.462 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.513 -11.018 -5.972 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.316 -11.565 -4.934 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.432 -12.881 -5.682 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.048 -11.456 -7.722 1.00 0.00 H new ATOM 0 HE3 LYS A 61 5.948 -10.151 -6.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.359 -11.459 -8.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 7.895 -11.607 -6.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 7.024 -12.872 -7.563 1.00 0.00 H new ATOM 980 N PRO A 62 3.311 -7.516 -2.438 1.00 0.00 N ATOM 981 CA PRO A 62 3.633 -6.266 -1.718 1.00 0.00 C ATOM 982 C PRO A 62 5.139 -5.990 -1.828 1.00 0.00 C ATOM 983 O PRO A 62 5.585 -4.866 -1.718 1.00 0.00 O ATOM 984 CB PRO A 62 3.208 -6.530 -0.251 1.00 0.00 C ATOM 985 CG PRO A 62 2.786 -8.023 -0.153 1.00 0.00 C ATOM 986 CD PRO A 62 2.721 -8.579 -1.592 1.00 0.00 C ATOM 0 HA PRO A 62 3.122 -5.392 -2.123 1.00 0.00 H new ATOM 0 HB2 PRO A 62 4.031 -6.318 0.432 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.382 -5.878 0.033 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.503 -8.586 0.444 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.818 -8.117 0.339 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.280 -9.511 -1.681 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.694 -8.794 -1.887 1.00 0.00 H new ATOM 994 N GLU A 63 5.919 -7.014 -2.038 1.00 0.00 N ATOM 995 CA GLU A 63 7.393 -6.825 -2.155 1.00 0.00 C ATOM 996 C GLU A 63 7.706 -5.879 -3.318 1.00 0.00 C ATOM 997 O GLU A 63 8.822 -5.426 -3.475 1.00 0.00 O ATOM 998 CB GLU A 63 8.062 -8.179 -2.409 1.00 0.00 C ATOM 999 CG GLU A 63 7.419 -9.244 -1.520 1.00 0.00 C ATOM 1000 CD GLU A 63 8.285 -10.504 -1.529 1.00 0.00 C ATOM 1001 OE1 GLU A 63 8.396 -11.114 -2.578 1.00 0.00 O ATOM 1002 OE2 GLU A 63 8.824 -10.836 -0.486 1.00 0.00 O ATOM 0 H GLU A 63 5.598 -7.977 -2.134 1.00 0.00 H new ATOM 0 HA GLU A 63 7.773 -6.395 -1.229 1.00 0.00 H new ATOM 0 HB2 GLU A 63 7.959 -8.456 -3.458 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.130 -8.113 -2.200 1.00 0.00 H new ATOM 0 HG2 GLU A 63 7.314 -8.869 -0.502 1.00 0.00 H new ATOM 0 HG3 GLU A 63 6.416 -9.476 -1.879 1.00 0.00 H new ATOM 1009 N VAL A 64 6.737 -5.597 -4.147 1.00 0.00 N ATOM 1010 CA VAL A 64 6.985 -4.703 -5.320 1.00 0.00 C ATOM 1011 C VAL A 64 6.671 -3.243 -4.969 1.00 0.00 C ATOM 1012 O VAL A 64 7.243 -2.330 -5.530 1.00 0.00 O ATOM 1013 CB VAL A 64 6.088 -5.146 -6.478 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.462 -4.369 -7.741 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.281 -6.646 -6.727 1.00 0.00 C ATOM 0 H VAL A 64 5.782 -5.947 -4.064 1.00 0.00 H new ATOM 0 HA VAL A 64 8.036 -4.774 -5.602 1.00 0.00 H new ATOM 0 HB VAL A 64 5.046 -4.949 -6.226 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.823 -4.685 -8.565 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.326 -3.302 -7.565 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.504 -4.566 -7.994 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.643 -6.963 -7.552 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.323 -6.842 -6.979 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.015 -7.201 -5.828 1.00 0.00 H new ATOM 1025 N ILE A 65 5.759 -3.004 -4.060 1.00 0.00 N ATOM 1026 CA ILE A 65 5.416 -1.590 -3.704 1.00 0.00 C ATOM 1027 C ILE A 65 6.295 -1.094 -2.550 1.00 0.00 C ATOM 1028 O ILE A 65 6.487 0.092 -2.388 1.00 0.00 O ATOM 1029 CB ILE A 65 3.943 -1.506 -3.293 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.057 -1.946 -4.474 1.00 0.00 C ATOM 1031 CG2 ILE A 65 3.614 -0.060 -2.904 1.00 0.00 C ATOM 1032 CD1 ILE A 65 1.654 -2.341 -3.981 1.00 0.00 C ATOM 0 H ILE A 65 5.240 -3.720 -3.552 1.00 0.00 H new ATOM 0 HA ILE A 65 5.593 -0.960 -4.576 1.00 0.00 H new ATOM 0 HB ILE A 65 3.756 -2.162 -2.443 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.979 -1.136 -5.199 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.519 -2.789 -4.988 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.567 0.008 -2.610 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.246 0.245 -2.070 1.00 0.00 H new ATOM 0 HG23 ILE A 65 3.795 0.596 -3.755 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.043 -2.649 -4.830 1.00 0.00 H new ATOM 0 HD12 ILE A 65 1.736 -3.167 -3.274 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.188 -1.488 -3.489 1.00 0.00 H new ATOM 1044 N TRP A 66 6.836 -1.983 -1.747 1.00 0.00 N ATOM 1045 CA TRP A 66 7.707 -1.545 -0.597 1.00 0.00 C ATOM 1046 C TRP A 66 9.019 -2.346 -0.579 1.00 0.00 C ATOM 1047 O TRP A 66 9.198 -3.200 0.264 1.00 0.00 O ATOM 1048 CB TRP A 66 6.945 -1.771 0.715 1.00 0.00 C ATOM 1049 CG TRP A 66 5.865 -0.744 0.813 1.00 0.00 C ATOM 1050 CD1 TRP A 66 6.053 0.546 1.177 1.00 0.00 C ATOM 1051 CD2 TRP A 66 4.446 -0.887 0.525 1.00 0.00 C ATOM 1052 NE1 TRP A 66 4.841 1.210 1.122 1.00 0.00 N ATOM 1053 CE2 TRP A 66 3.818 0.372 0.729 1.00 0.00 C ATOM 1054 CE3 TRP A 66 3.645 -1.974 0.107 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 2.444 0.548 0.522 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 2.259 -1.801 -0.102 1.00 0.00 C ATOM 1057 CH2 TRP A 66 1.661 -0.541 0.105 1.00 0.00 C ATOM 0 H TRP A 66 6.714 -2.992 -1.835 1.00 0.00 H new ATOM 0 HA TRP A 66 7.950 -0.489 -0.712 1.00 0.00 H new ATOM 0 HB2 TRP A 66 6.519 -2.774 0.739 1.00 0.00 H new ATOM 0 HB3 TRP A 66 7.622 -1.692 1.566 1.00 0.00 H new ATOM 0 HD1 TRP A 66 6.997 0.986 1.464 1.00 0.00 H new ATOM 0 HE1 TRP A 66 4.719 2.198 1.345 1.00 0.00 H new ATOM 0 HE3 TRP A 66 4.095 -2.942 -0.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 1.990 1.515 0.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 1.655 -2.637 -0.422 1.00 0.00 H new ATOM 0 HH2 TRP A 66 0.601 -0.413 -0.057 1.00 0.00 H new ATOM 1068 N PRO A 67 9.911 -2.047 -1.504 1.00 0.00 N ATOM 1069 CA PRO A 67 11.212 -2.737 -1.589 1.00 0.00 C ATOM 1070 C PRO A 67 12.134 -2.243 -0.463 1.00 0.00 C ATOM 1071 O PRO A 67 13.142 -2.850 -0.161 1.00 0.00 O ATOM 1072 CB PRO A 67 11.775 -2.332 -2.970 1.00 0.00 C ATOM 1073 CG PRO A 67 10.928 -1.126 -3.470 1.00 0.00 C ATOM 1074 CD PRO A 67 9.700 -1.011 -2.540 1.00 0.00 C ATOM 0 HA PRO A 67 11.127 -3.818 -1.483 1.00 0.00 H new ATOM 0 HB2 PRO A 67 12.827 -2.059 -2.892 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.713 -3.164 -3.671 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.515 -0.208 -3.447 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.615 -1.278 -4.503 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.631 -0.017 -2.097 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.773 -1.182 -3.087 1.00 0.00 H new