USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 506 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 15 TYR OH : rot 12:sc= 0.538 USER MOD Set 1.2: A 37 MET CE :methyl -128:sc= -0.446 (180deg=-2.82!) USER MOD Single : A 10 THR OG1 : rot -28:sc= 0.373 USER MOD Single : A 12 LYS NZ :NH3+ -153:sc= 1.03 (180deg=0.848) USER MOD Single : A 14 LYS NZ :NH3+ 145:sc= 1.17 (180deg=0.681) USER MOD Single : A 20 SER OG : rot -13:sc= 0.0153 USER MOD Single : A 24 LYS NZ :NH3+ -152:sc= -0.152 (180deg=-0.481) USER MOD Single : A 25 ASN : amide:sc= 0.132 K(o=0.13,f=-8.1!) USER MOD Single : A 26 HIS : no HD1:sc= -8.01! C(o=-8!,f=-7.8!) USER MOD Single : A 27 ASN :FLIP amide:sc= 0 F(o=-0.81,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.521 K(o=-0.52,f=-4.8!) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0894 USER MOD Single : A 34 SER OG : rot 69:sc= 1.16 USER MOD Single : A 36 LYS NZ :NH3+ -172:sc= 1.19 (180deg=1.17) USER MOD Single : A 38 GLN : amide:sc= -0.985 K(o=-0.98,f=-2) USER MOD Single : A 40 SER OG : rot 91:sc= 0.483 USER MOD Single : A 43 TYR OH : rot 180:sc= -2.29! USER MOD Single : A 44 GLN :FLIP amide:sc= 0 F(o=-0.6!,f=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0.0393 USER MOD Single : A 53 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -0.0256 K(o=-0.026,f=-0.91) USER MOD Single : A 62 HIS : no HD1:sc= -6.66! C(o=-6.7!,f=-6.2!) USER MOD Single : A 64 HIS : no HD1:sc= -2.73! C(o=-2.7!,f=-5.7!) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N THR A 10 -10.947 4.194 1.955 1.00 0.00 N ATOM 76 CA THR A 10 -10.506 3.682 3.244 1.00 0.00 C ATOM 77 C THR A 10 -9.546 2.492 3.127 1.00 0.00 C ATOM 78 O THR A 10 -8.605 2.382 3.913 1.00 0.00 O ATOM 79 CB THR A 10 -11.716 3.293 4.094 1.00 0.00 C ATOM 80 OG1 THR A 10 -12.657 2.565 3.296 1.00 0.00 O ATOM 81 CG2 THR A 10 -12.383 4.532 4.672 1.00 0.00 C ATOM 0 HA THR A 10 -9.951 4.487 3.726 1.00 0.00 H new ATOM 0 HB THR A 10 -11.375 2.664 4.916 1.00 0.00 H new ATOM 0 HG1 THR A 10 -12.578 2.845 2.360 1.00 0.00 H new ATOM 0 HG21 THR A 10 -13.242 4.235 5.274 1.00 0.00 H new ATOM 0 HG22 THR A 10 -11.671 5.071 5.297 1.00 0.00 H new ATOM 0 HG23 THR A 10 -12.715 5.179 3.860 1.00 0.00 H new ATOM 89 N ALA A 11 -9.768 1.604 2.162 1.00 0.00 N ATOM 90 CA ALA A 11 -8.858 0.478 1.958 1.00 0.00 C ATOM 91 C ALA A 11 -7.507 0.985 1.488 1.00 0.00 C ATOM 92 O ALA A 11 -6.465 0.486 1.908 1.00 0.00 O ATOM 93 CB ALA A 11 -9.422 -0.522 0.963 1.00 0.00 C ATOM 0 H ALA A 11 -10.557 1.639 1.517 1.00 0.00 H new ATOM 0 HA ALA A 11 -8.739 -0.037 2.911 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.719 -1.345 0.836 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.371 -0.909 1.334 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.581 -0.030 0.003 1.00 0.00 H new ATOM 99 N LYS A 12 -7.536 1.992 0.623 1.00 0.00 N ATOM 100 CA LYS A 12 -6.319 2.637 0.161 1.00 0.00 C ATOM 101 C LYS A 12 -5.658 3.363 1.315 1.00 0.00 C ATOM 102 O LYS A 12 -4.454 3.291 1.498 1.00 0.00 O ATOM 103 CB LYS A 12 -6.631 3.627 -0.960 1.00 0.00 C ATOM 104 CG LYS A 12 -5.407 4.353 -1.490 1.00 0.00 C ATOM 105 CD LYS A 12 -5.746 5.220 -2.689 1.00 0.00 C ATOM 106 CE LYS A 12 -4.555 6.063 -3.123 1.00 0.00 C ATOM 107 NZ LYS A 12 -4.271 7.163 -2.165 1.00 0.00 N ATOM 0 H LYS A 12 -8.393 2.378 0.228 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.643 1.874 -0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.110 3.094 -1.781 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.349 4.362 -0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.981 4.973 -0.701 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.645 3.626 -1.770 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.067 4.588 -3.517 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.584 5.872 -2.442 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.675 5.426 -3.215 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.749 6.483 -4.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.808 7.948 -2.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.162 7.497 -1.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.644 6.814 -1.412 1.00 0.00 H new ATOM 121 N ASP A 13 -6.478 4.062 2.077 1.00 0.00 N ATOM 122 CA ASP A 13 -6.041 4.787 3.267 1.00 0.00 C ATOM 123 C ASP A 13 -5.322 3.862 4.244 1.00 0.00 C ATOM 124 O ASP A 13 -4.216 4.166 4.695 1.00 0.00 O ATOM 125 CB ASP A 13 -7.262 5.416 3.947 1.00 0.00 C ATOM 126 CG ASP A 13 -6.890 6.334 5.090 1.00 0.00 C ATOM 127 OD1 ASP A 13 -6.572 7.515 4.832 1.00 0.00 O ATOM 128 OD2 ASP A 13 -6.933 5.882 6.256 1.00 0.00 O ATOM 0 H ASP A 13 -7.477 4.147 1.890 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.340 5.565 2.965 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.834 5.977 3.208 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -7.912 4.625 4.320 1.00 0.00 H new ATOM 133 N LYS A 14 -5.947 2.741 4.588 1.00 0.00 N ATOM 134 CA LYS A 14 -5.299 1.762 5.423 1.00 0.00 C ATOM 135 C LYS A 14 -4.068 1.205 4.737 1.00 0.00 C ATOM 136 O LYS A 14 -3.005 1.165 5.336 1.00 0.00 O ATOM 137 CB LYS A 14 -6.253 0.635 5.769 1.00 0.00 C ATOM 138 CG LYS A 14 -6.541 0.538 7.251 1.00 0.00 C ATOM 139 CD LYS A 14 -7.593 1.544 7.696 1.00 0.00 C ATOM 140 CE LYS A 14 -8.941 1.266 7.048 1.00 0.00 C ATOM 141 NZ LYS A 14 -9.397 -0.128 7.288 1.00 0.00 N ATOM 0 H LYS A 14 -6.894 2.498 4.299 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.993 2.256 6.345 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.190 0.781 5.231 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.832 -0.309 5.424 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.880 -0.470 7.489 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.621 0.705 7.811 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.696 1.509 8.781 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.266 2.552 7.439 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.682 1.962 7.440 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.871 1.445 5.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.432 -0.142 7.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.123 -0.726 6.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.956 -0.493 8.157 1.00 0.00 H new ATOM 155 N TYR A 15 -4.211 0.793 3.479 1.00 0.00 N ATOM 156 CA TYR A 15 -3.085 0.261 2.713 1.00 0.00 C ATOM 157 C TYR A 15 -1.911 1.229 2.736 1.00 0.00 C ATOM 158 O TYR A 15 -0.754 0.834 2.882 1.00 0.00 O ATOM 159 CB TYR A 15 -3.481 0.004 1.262 1.00 0.00 C ATOM 160 CG TYR A 15 -2.297 -0.386 0.418 1.00 0.00 C ATOM 161 CD1 TYR A 15 -1.858 -1.702 0.398 1.00 0.00 C ATOM 162 CD2 TYR A 15 -1.594 0.561 -0.329 1.00 0.00 C ATOM 163 CE1 TYR A 15 -0.755 -2.068 -0.340 1.00 0.00 C ATOM 164 CE2 TYR A 15 -0.496 0.194 -1.071 1.00 0.00 C ATOM 165 CZ TYR A 15 -0.081 -1.116 -1.071 1.00 0.00 C ATOM 166 OH TYR A 15 1.023 -1.469 -1.793 1.00 0.00 O ATOM 0 H TYR A 15 -5.094 0.817 2.969 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.793 -0.680 3.179 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -4.230 -0.787 1.225 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.943 0.900 0.848 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.389 -2.449 0.969 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.916 1.592 -0.324 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.421 -3.095 -0.345 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.038 0.932 -1.651 1.00 0.00 H new ATOM 0 HH TYR A 15 1.088 -2.446 -1.834 1.00 0.00 H new ATOM 176 N GLU A 16 -2.232 2.493 2.558 1.00 0.00 N ATOM 177 CA GLU A 16 -1.273 3.560 2.629 1.00 0.00 C ATOM 178 C GLU A 16 -0.527 3.540 3.959 1.00 0.00 C ATOM 179 O GLU A 16 0.695 3.730 4.001 1.00 0.00 O ATOM 180 CB GLU A 16 -2.003 4.873 2.400 1.00 0.00 C ATOM 181 CG GLU A 16 -1.912 5.351 0.974 1.00 0.00 C ATOM 182 CD GLU A 16 -2.181 6.830 0.846 1.00 0.00 C ATOM 183 OE1 GLU A 16 -1.443 7.626 1.465 1.00 0.00 O ATOM 184 OE2 GLU A 16 -3.132 7.201 0.139 1.00 0.00 O ATOM 0 H GLU A 16 -3.182 2.806 2.357 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.515 3.436 1.856 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.052 4.752 2.672 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.588 5.634 3.061 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.919 5.130 0.582 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.627 4.800 0.362 1.00 0.00 H new ATOM 191 N TRP A 17 -1.245 3.276 5.046 1.00 0.00 N ATOM 192 CA TRP A 17 -0.590 3.064 6.316 1.00 0.00 C ATOM 193 C TRP A 17 0.163 1.762 6.287 1.00 0.00 C ATOM 194 O TRP A 17 1.262 1.692 6.785 1.00 0.00 O ATOM 195 CB TRP A 17 -1.572 3.028 7.473 1.00 0.00 C ATOM 196 CG TRP A 17 -1.074 2.247 8.648 1.00 0.00 C ATOM 197 CD1 TRP A 17 -0.001 2.500 9.407 1.00 0.00 C ATOM 198 CD2 TRP A 17 -1.636 1.062 9.157 1.00 0.00 C ATOM 199 NE1 TRP A 17 0.110 1.571 10.408 1.00 0.00 N ATOM 200 CE2 TRP A 17 -0.898 0.672 10.270 1.00 0.00 C ATOM 201 CE3 TRP A 17 -2.709 0.322 8.768 1.00 0.00 C ATOM 202 CZ2 TRP A 17 -1.224 -0.450 11.016 1.00 0.00 C ATOM 203 CZ3 TRP A 17 -3.043 -0.804 9.492 1.00 0.00 C ATOM 204 CH2 TRP A 17 -2.300 -1.173 10.614 1.00 0.00 C ATOM 0 H TRP A 17 -2.262 3.206 5.067 1.00 0.00 H new ATOM 0 HA TRP A 17 0.088 3.903 6.470 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -1.788 4.049 7.789 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -2.512 2.595 7.130 1.00 0.00 H new ATOM 0 HD1 TRP A 17 0.682 3.322 9.252 1.00 0.00 H new ATOM 0 HE1 TRP A 17 0.827 1.557 11.133 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.291 0.612 7.905 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -0.645 -0.737 11.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.887 -1.405 9.188 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.587 -2.051 11.173 1.00 0.00 H new ATOM 215 N LEU A 18 -0.439 0.736 5.716 1.00 0.00 N ATOM 216 CA LEU A 18 0.173 -0.578 5.706 1.00 0.00 C ATOM 217 C LEU A 18 1.601 -0.474 5.165 1.00 0.00 C ATOM 218 O LEU A 18 2.558 -0.954 5.776 1.00 0.00 O ATOM 219 CB LEU A 18 -0.622 -1.565 4.825 1.00 0.00 C ATOM 220 CG LEU A 18 -1.707 -2.417 5.498 1.00 0.00 C ATOM 221 CD1 LEU A 18 -1.075 -3.487 6.367 1.00 0.00 C ATOM 222 CD2 LEU A 18 -2.641 -1.563 6.319 1.00 0.00 C ATOM 0 H LEU A 18 -1.347 0.787 5.255 1.00 0.00 H new ATOM 0 HA LEU A 18 0.178 -0.952 6.730 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.094 -0.994 4.025 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.091 -2.242 4.355 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.291 -2.898 4.713 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.857 -4.083 6.837 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.448 -4.132 5.752 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.465 -3.016 7.138 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.398 -2.195 6.783 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.075 -1.046 7.094 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.126 -0.830 5.674 1.00 0.00 H new ATOM 234 N VAL A 19 1.727 0.182 4.015 1.00 0.00 N ATOM 235 CA VAL A 19 3.031 0.455 3.427 1.00 0.00 C ATOM 236 C VAL A 19 3.895 1.261 4.385 1.00 0.00 C ATOM 237 O VAL A 19 5.070 0.982 4.539 1.00 0.00 O ATOM 238 CB VAL A 19 2.921 1.214 2.082 1.00 0.00 C ATOM 239 CG1 VAL A 19 4.280 1.731 1.634 1.00 0.00 C ATOM 240 CG2 VAL A 19 2.350 0.317 1.008 1.00 0.00 C ATOM 0 H VAL A 19 0.939 0.534 3.472 1.00 0.00 H new ATOM 0 HA VAL A 19 3.494 -0.513 3.235 1.00 0.00 H new ATOM 0 HB VAL A 19 2.253 2.061 2.237 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.174 2.260 0.687 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.677 2.412 2.387 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.964 0.892 1.506 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.281 0.870 0.071 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.000 -0.547 0.872 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.357 -0.019 1.305 1.00 0.00 H new ATOM 250 N SER A 20 3.317 2.253 5.039 1.00 0.00 N ATOM 251 CA SER A 20 4.081 3.074 5.958 1.00 0.00 C ATOM 252 C SER A 20 4.392 2.327 7.254 1.00 0.00 C ATOM 253 O SER A 20 5.329 2.672 7.975 1.00 0.00 O ATOM 254 CB SER A 20 3.332 4.367 6.250 1.00 0.00 C ATOM 255 OG SER A 20 2.204 4.158 7.079 1.00 0.00 O ATOM 0 H SER A 20 2.333 2.507 4.952 1.00 0.00 H new ATOM 0 HA SER A 20 5.033 3.314 5.484 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.007 5.075 6.730 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.012 4.819 5.311 1.00 0.00 H new ATOM 0 HG SER A 20 2.008 3.199 7.129 1.00 0.00 H new ATOM 261 N ARG A 21 3.609 1.298 7.538 1.00 0.00 N ATOM 262 CA ARG A 21 3.756 0.531 8.735 1.00 0.00 C ATOM 263 C ARG A 21 4.850 -0.511 8.534 1.00 0.00 C ATOM 264 O ARG A 21 5.413 -1.046 9.485 1.00 0.00 O ATOM 265 CB ARG A 21 2.412 -0.100 9.123 1.00 0.00 C ATOM 266 CG ARG A 21 2.301 -1.515 8.693 1.00 0.00 C ATOM 267 CD ARG A 21 1.081 -2.205 9.272 1.00 0.00 C ATOM 268 NE ARG A 21 0.995 -3.608 8.870 1.00 0.00 N ATOM 269 CZ ARG A 21 0.576 -4.587 9.671 1.00 0.00 C ATOM 270 NH1 ARG A 21 0.325 -4.340 10.951 1.00 0.00 N ATOM 271 NH2 ARG A 21 0.438 -5.821 9.203 1.00 0.00 N ATOM 0 H ARG A 21 2.853 0.981 6.931 1.00 0.00 H new ATOM 0 HA ARG A 21 4.057 1.175 9.561 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.286 -0.042 10.204 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.602 0.476 8.676 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.256 -1.558 7.605 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.198 -2.055 8.997 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.113 -2.142 10.360 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.182 -1.681 8.948 1.00 0.00 H new ATOM 0 HE ARG A 21 1.272 -3.852 7.919 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.453 -3.399 11.323 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.004 -5.091 11.562 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.653 -6.023 8.227 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.117 -6.567 9.820 1.00 0.00 H new ATOM 285 N ILE A 22 5.151 -0.777 7.274 1.00 0.00 N ATOM 286 CA ILE A 22 6.224 -1.695 6.918 1.00 0.00 C ATOM 287 C ILE A 22 7.417 -0.923 6.362 1.00 0.00 C ATOM 288 O ILE A 22 8.486 -0.862 6.970 1.00 0.00 O ATOM 289 CB ILE A 22 5.774 -2.728 5.875 1.00 0.00 C ATOM 290 CG1 ILE A 22 4.509 -3.441 6.340 1.00 0.00 C ATOM 291 CG2 ILE A 22 6.886 -3.737 5.625 1.00 0.00 C ATOM 292 CD1 ILE A 22 4.677 -4.244 7.608 1.00 0.00 C ATOM 0 H ILE A 22 4.665 -0.369 6.475 1.00 0.00 H new ATOM 0 HA ILE A 22 6.507 -2.223 7.829 1.00 0.00 H new ATOM 0 HB ILE A 22 5.554 -2.208 4.943 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.725 -2.700 6.495 1.00 0.00 H new ATOM 0 HG13 ILE A 22 4.168 -4.105 5.546 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.557 -4.465 4.884 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.771 -3.219 5.256 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.127 -4.250 6.556 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.730 -4.718 7.867 1.00 0.00 H new ATOM 0 HD12 ILE A 22 5.436 -5.011 7.455 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.986 -3.584 8.418 1.00 0.00 H new ATOM 304 N VAL A 23 7.198 -0.315 5.208 1.00 0.00 N ATOM 305 CA VAL A 23 8.207 0.446 4.499 1.00 0.00 C ATOM 306 C VAL A 23 8.506 1.768 5.202 1.00 0.00 C ATOM 307 O VAL A 23 7.820 2.771 5.002 1.00 0.00 O ATOM 308 CB VAL A 23 7.728 0.705 3.063 1.00 0.00 C ATOM 309 CG1 VAL A 23 8.796 1.420 2.260 1.00 0.00 C ATOM 310 CG2 VAL A 23 7.343 -0.604 2.398 1.00 0.00 C ATOM 0 H VAL A 23 6.297 -0.338 4.731 1.00 0.00 H new ATOM 0 HA VAL A 23 9.130 -0.133 4.482 1.00 0.00 H new ATOM 0 HB VAL A 23 6.849 1.349 3.101 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.434 1.593 1.246 1.00 0.00 H new ATOM 0 HG12 VAL A 23 9.027 2.376 2.731 1.00 0.00 H new ATOM 0 HG13 VAL A 23 9.696 0.807 2.224 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.005 -0.409 1.380 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.208 -1.267 2.372 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.540 -1.077 2.963 1.00 0.00 H new ATOM 320 N LYS A 24 9.534 1.745 6.035 1.00 0.00 N ATOM 321 CA LYS A 24 9.983 2.922 6.760 1.00 0.00 C ATOM 322 C LYS A 24 10.991 3.718 5.944 1.00 0.00 C ATOM 323 O LYS A 24 10.740 4.843 5.516 1.00 0.00 O ATOM 324 CB LYS A 24 10.656 2.506 8.055 1.00 0.00 C ATOM 325 CG LYS A 24 9.743 1.929 9.090 1.00 0.00 C ATOM 326 CD LYS A 24 8.450 2.665 9.161 1.00 0.00 C ATOM 327 CE LYS A 24 7.575 2.113 10.268 1.00 0.00 C ATOM 328 NZ LYS A 24 7.612 0.626 10.350 1.00 0.00 N ATOM 0 H LYS A 24 10.082 0.907 6.228 1.00 0.00 H new ATOM 0 HA LYS A 24 9.107 3.539 6.960 1.00 0.00 H new ATOM 0 HB2 LYS A 24 11.428 1.772 7.825 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.158 3.375 8.480 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.552 0.880 8.862 1.00 0.00 H new ATOM 0 HG3 LYS A 24 10.232 1.959 10.064 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.639 3.724 9.335 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.929 2.587 8.207 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.896 2.532 11.221 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.547 2.437 10.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.714 0.278 10.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.751 0.229 9.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.397 0.332 10.966 1.00 0.00 H new ATOM 342 N ASN A 25 12.140 3.098 5.744 1.00 0.00 N ATOM 343 CA ASN A 25 13.303 3.752 5.140 1.00 0.00 C ATOM 344 C ASN A 25 13.263 3.807 3.607 1.00 0.00 C ATOM 345 O ASN A 25 14.250 4.191 2.994 1.00 0.00 O ATOM 346 CB ASN A 25 14.580 3.021 5.572 1.00 0.00 C ATOM 347 CG ASN A 25 14.515 1.522 5.312 1.00 0.00 C ATOM 348 OD1 ASN A 25 13.791 1.057 4.431 1.00 0.00 O ATOM 349 ND2 ASN A 25 15.278 0.757 6.073 1.00 0.00 N ATOM 0 H ASN A 25 12.301 2.122 5.995 1.00 0.00 H new ATOM 0 HA ASN A 25 13.288 4.783 5.494 1.00 0.00 H new ATOM 0 HB2 ASN A 25 15.433 3.442 5.039 1.00 0.00 H new ATOM 0 HB3 ASN A 25 14.751 3.194 6.634 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.280 -0.254 5.940 1.00 0.00 H new ATOM 0 HD22 ASN A 25 15.865 1.178 6.793 1.00 0.00 H new ATOM 356 N HIS A 26 12.131 3.429 3.007 1.00 0.00 N ATOM 357 CA HIS A 26 11.974 3.288 1.537 1.00 0.00 C ATOM 358 C HIS A 26 13.052 2.403 0.890 1.00 0.00 C ATOM 359 O HIS A 26 13.131 2.321 -0.333 1.00 0.00 O ATOM 360 CB HIS A 26 11.891 4.651 0.800 1.00 0.00 C ATOM 361 CG HIS A 26 13.180 5.396 0.604 1.00 0.00 C ATOM 362 ND1 HIS A 26 13.249 6.752 0.729 1.00 0.00 N ATOM 363 CD2 HIS A 26 14.426 4.991 0.250 1.00 0.00 C ATOM 364 CE1 HIS A 26 14.478 7.162 0.465 1.00 0.00 C ATOM 365 NE2 HIS A 26 15.211 6.108 0.170 1.00 0.00 N ATOM 0 H HIS A 26 11.281 3.207 3.525 1.00 0.00 H new ATOM 0 HA HIS A 26 11.016 2.782 1.417 1.00 0.00 H new ATOM 0 HB2 HIS A 26 11.445 4.480 -0.180 1.00 0.00 H new ATOM 0 HB3 HIS A 26 11.208 5.295 1.353 1.00 0.00 H new ATOM 0 HD2 HIS A 26 14.740 3.974 0.066 1.00 0.00 H new ATOM 0 HE1 HIS A 26 14.822 8.186 0.487 1.00 0.00 H new ATOM 0 HE2 HIS A 26 16.200 6.123 -0.077 1.00 0.00 H new ATOM 374 N ASN A 27 13.865 1.733 1.695 1.00 0.00 N ATOM 375 CA ASN A 27 14.940 0.897 1.177 1.00 0.00 C ATOM 376 C ASN A 27 14.441 -0.522 0.971 1.00 0.00 C ATOM 377 O ASN A 27 15.202 -1.490 1.005 1.00 0.00 O ATOM 378 CB ASN A 27 16.125 0.869 2.133 1.00 0.00 C ATOM 379 CG ASN A 27 16.814 2.191 2.343 1.00 0.00 C ATOM 380 OD1 ASN A 27 16.796 3.052 1.357 1.00 0.00 O flip ATOM 381 ND2 ASN A 27 17.376 2.438 3.413 1.00 0.00 N flip ATOM 0 H ASN A 27 13.800 1.752 2.713 1.00 0.00 H new ATOM 0 HA ASN A 27 15.263 1.322 0.227 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.782 0.499 3.099 1.00 0.00 H new ATOM 0 HB3 ASN A 27 16.856 0.153 1.758 1.00 0.00 H new ATOM 0 HD21 ASN A 27 17.373 1.746 4.163 1.00 0.00 H new ATOM 0 HD22 ASN A 27 17.844 3.334 3.548 1.00 0.00 H new ATOM 388 N GLU A 28 13.150 -0.617 0.774 1.00 0.00 N ATOM 389 CA GLU A 28 12.467 -1.885 0.603 1.00 0.00 C ATOM 390 C GLU A 28 12.362 -2.271 -0.867 1.00 0.00 C ATOM 391 O GLU A 28 12.839 -1.561 -1.752 1.00 0.00 O ATOM 392 CB GLU A 28 11.062 -1.790 1.187 1.00 0.00 C ATOM 393 CG GLU A 28 11.014 -1.714 2.700 1.00 0.00 C ATOM 394 CD GLU A 28 11.525 -2.973 3.364 1.00 0.00 C ATOM 395 OE1 GLU A 28 10.894 -4.034 3.190 1.00 0.00 O ATOM 396 OE2 GLU A 28 12.553 -2.903 4.067 1.00 0.00 O ATOM 0 H GLU A 28 12.531 0.192 0.726 1.00 0.00 H new ATOM 0 HA GLU A 28 13.047 -2.648 1.121 1.00 0.00 H new ATOM 0 HB2 GLU A 28 10.570 -0.908 0.776 1.00 0.00 H new ATOM 0 HB3 GLU A 28 10.487 -2.657 0.861 1.00 0.00 H new ATOM 0 HG2 GLU A 28 11.608 -0.864 3.036 1.00 0.00 H new ATOM 0 HG3 GLU A 28 9.988 -1.531 3.018 1.00 0.00 H new ATOM 403 N ASN A 29 11.712 -3.398 -1.105 1.00 0.00 N ATOM 404 CA ASN A 29 11.428 -3.878 -2.453 1.00 0.00 C ATOM 405 C ASN A 29 9.993 -4.379 -2.492 1.00 0.00 C ATOM 406 O ASN A 29 9.648 -5.308 -1.763 1.00 0.00 O ATOM 407 CB ASN A 29 12.403 -4.999 -2.847 1.00 0.00 C ATOM 408 CG ASN A 29 12.241 -5.465 -4.289 1.00 0.00 C ATOM 409 OD1 ASN A 29 11.146 -5.451 -4.854 1.00 0.00 O ATOM 410 ND2 ASN A 29 13.340 -5.880 -4.898 1.00 0.00 N ATOM 0 H ASN A 29 11.364 -4.010 -0.367 1.00 0.00 H new ATOM 0 HA ASN A 29 11.556 -3.065 -3.168 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.425 -4.650 -2.699 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.256 -5.849 -2.180 1.00 0.00 H new ATOM 0 HD21 ASN A 29 13.297 -6.202 -5.865 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.230 -5.878 -4.400 1.00 0.00 H new ATOM 417 N TRP A 30 9.177 -3.757 -3.349 1.00 0.00 N ATOM 418 CA TRP A 30 7.724 -3.968 -3.384 1.00 0.00 C ATOM 419 C TRP A 30 7.305 -5.414 -3.126 1.00 0.00 C ATOM 420 O TRP A 30 6.524 -5.684 -2.215 1.00 0.00 O ATOM 421 CB TRP A 30 7.161 -3.489 -4.719 1.00 0.00 C ATOM 422 CG TRP A 30 5.819 -4.042 -4.999 1.00 0.00 C ATOM 423 CD1 TRP A 30 5.498 -4.816 -6.036 1.00 0.00 C ATOM 424 CD2 TRP A 30 4.644 -3.888 -4.219 1.00 0.00 C ATOM 425 NE1 TRP A 30 4.173 -5.171 -5.981 1.00 0.00 N ATOM 426 CE2 TRP A 30 3.623 -4.607 -4.860 1.00 0.00 C ATOM 427 CE3 TRP A 30 4.361 -3.212 -3.042 1.00 0.00 C ATOM 428 CZ2 TRP A 30 2.329 -4.665 -4.355 1.00 0.00 C ATOM 429 CZ3 TRP A 30 3.086 -3.267 -2.541 1.00 0.00 C ATOM 430 CH2 TRP A 30 2.078 -3.989 -3.194 1.00 0.00 C ATOM 0 H TRP A 30 9.508 -3.087 -4.044 1.00 0.00 H new ATOM 0 HA TRP A 30 7.309 -3.381 -2.565 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.109 -2.400 -4.718 1.00 0.00 H new ATOM 0 HB3 TRP A 30 7.842 -3.775 -5.520 1.00 0.00 H new ATOM 0 HD1 TRP A 30 6.185 -5.121 -6.812 1.00 0.00 H new ATOM 0 HE1 TRP A 30 3.682 -5.755 -6.658 1.00 0.00 H new ATOM 0 HE3 TRP A 30 5.130 -2.653 -2.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 1.553 -5.222 -4.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.854 -2.744 -1.625 1.00 0.00 H new ATOM 0 HH2 TRP A 30 1.084 -4.012 -2.772 1.00 0.00 H new ATOM 441 N LEU A 31 7.829 -6.330 -3.915 1.00 0.00 N ATOM 442 CA LEU A 31 7.409 -7.712 -3.875 1.00 0.00 C ATOM 443 C LEU A 31 7.675 -8.332 -2.513 1.00 0.00 C ATOM 444 O LEU A 31 6.782 -8.900 -1.890 1.00 0.00 O ATOM 445 CB LEU A 31 8.141 -8.472 -4.958 1.00 0.00 C ATOM 446 CG LEU A 31 7.756 -8.100 -6.387 1.00 0.00 C ATOM 447 CD1 LEU A 31 6.251 -8.188 -6.589 1.00 0.00 C ATOM 448 CD2 LEU A 31 8.278 -6.726 -6.794 1.00 0.00 C ATOM 0 H LEU A 31 8.558 -6.135 -4.601 1.00 0.00 H new ATOM 0 HA LEU A 31 6.334 -7.764 -4.047 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.212 -8.310 -4.833 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.962 -9.538 -4.816 1.00 0.00 H new ATOM 0 HG LEU A 31 8.236 -8.829 -7.040 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.005 -7.918 -7.616 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.916 -9.206 -6.392 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.751 -7.503 -5.904 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.976 -6.511 -7.819 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.866 -5.968 -6.128 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.366 -6.715 -6.726 1.00 0.00 H new ATOM 460 N SER A 32 8.911 -8.226 -2.065 1.00 0.00 N ATOM 461 CA SER A 32 9.298 -8.681 -0.735 1.00 0.00 C ATOM 462 C SER A 32 8.460 -8.013 0.364 1.00 0.00 C ATOM 463 O SER A 32 8.163 -8.629 1.384 1.00 0.00 O ATOM 464 CB SER A 32 10.762 -8.378 -0.503 1.00 0.00 C ATOM 465 OG SER A 32 11.499 -8.514 -1.707 1.00 0.00 O ATOM 0 H SER A 32 9.676 -7.824 -2.607 1.00 0.00 H new ATOM 0 HA SER A 32 9.121 -9.755 -0.686 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.872 -7.365 -0.116 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.163 -9.053 0.253 1.00 0.00 H new ATOM 0 HG SER A 32 12.443 -8.312 -1.537 1.00 0.00 H new ATOM 471 N VAL A 33 8.082 -6.757 0.166 1.00 0.00 N ATOM 472 CA VAL A 33 7.226 -6.071 1.130 1.00 0.00 C ATOM 473 C VAL A 33 5.817 -6.630 1.060 1.00 0.00 C ATOM 474 O VAL A 33 5.109 -6.659 2.053 1.00 0.00 O ATOM 475 CB VAL A 33 7.180 -4.547 0.895 1.00 0.00 C ATOM 476 CG1 VAL A 33 6.527 -3.841 2.066 1.00 0.00 C ATOM 477 CG2 VAL A 33 8.568 -4.002 0.672 1.00 0.00 C ATOM 0 H VAL A 33 8.350 -6.196 -0.643 1.00 0.00 H new ATOM 0 HA VAL A 33 7.654 -6.243 2.118 1.00 0.00 H new ATOM 0 HB VAL A 33 6.583 -4.363 0.002 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.506 -2.768 1.878 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.508 -4.208 2.190 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.097 -4.039 2.974 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.514 -2.926 0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 33 9.184 -4.205 1.548 1.00 0.00 H new ATOM 0 HG23 VAL A 33 9.011 -4.480 -0.202 1.00 0.00 H new ATOM 487 N SER A 34 5.426 -7.088 -0.117 1.00 0.00 N ATOM 488 CA SER A 34 4.130 -7.723 -0.307 1.00 0.00 C ATOM 489 C SER A 34 4.111 -9.069 0.414 1.00 0.00 C ATOM 490 O SER A 34 3.088 -9.493 0.935 1.00 0.00 O ATOM 491 CB SER A 34 3.871 -7.908 -1.802 1.00 0.00 C ATOM 492 OG SER A 34 4.005 -6.679 -2.493 1.00 0.00 O ATOM 0 H SER A 34 5.992 -7.032 -0.963 1.00 0.00 H new ATOM 0 HA SER A 34 3.343 -7.094 0.110 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.571 -8.637 -2.209 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.869 -8.309 -1.955 1.00 0.00 H new ATOM 0 HG SER A 34 4.945 -6.402 -2.488 1.00 0.00 H new ATOM 498 N ARG A 35 5.268 -9.720 0.441 1.00 0.00 N ATOM 499 CA ARG A 35 5.498 -10.910 1.217 1.00 0.00 C ATOM 500 C ARG A 35 5.182 -10.660 2.675 1.00 0.00 C ATOM 501 O ARG A 35 4.466 -11.407 3.335 1.00 0.00 O ATOM 502 CB ARG A 35 6.955 -11.212 1.081 1.00 0.00 C ATOM 503 CG ARG A 35 7.365 -11.420 -0.328 1.00 0.00 C ATOM 504 CD ARG A 35 6.808 -12.716 -0.834 1.00 0.00 C ATOM 505 NE ARG A 35 7.366 -13.111 -2.124 1.00 0.00 N ATOM 506 CZ ARG A 35 7.608 -14.374 -2.469 1.00 0.00 C ATOM 507 NH1 ARG A 35 7.370 -15.356 -1.612 1.00 0.00 N ATOM 508 NH2 ARG A 35 8.091 -14.651 -3.672 1.00 0.00 N ATOM 0 H ARG A 35 6.084 -9.420 -0.092 1.00 0.00 H new ATOM 0 HA ARG A 35 4.869 -11.730 0.871 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.533 -10.392 1.507 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.193 -12.104 1.660 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.009 -10.595 -0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.452 -11.427 -0.402 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.006 -13.500 -0.103 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.725 -12.630 -0.924 1.00 0.00 H new ATOM 0 HE ARG A 35 7.583 -12.378 -2.799 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.000 -15.145 -0.685 1.00 0.00 H new ATOM 0 HH12 ARG A 35 7.556 -16.323 -1.879 1.00 0.00 H new ATOM 0 HH21 ARG A 35 8.277 -13.897 -4.333 1.00 0.00 H new ATOM 0 HH22 ARG A 35 8.277 -15.618 -3.937 1.00 0.00 H new ATOM 522 N LYS A 36 5.802 -9.617 3.160 1.00 0.00 N ATOM 523 CA LYS A 36 5.540 -9.074 4.479 1.00 0.00 C ATOM 524 C LYS A 36 4.063 -8.741 4.663 1.00 0.00 C ATOM 525 O LYS A 36 3.375 -9.249 5.549 1.00 0.00 O ATOM 526 CB LYS A 36 6.357 -7.798 4.628 1.00 0.00 C ATOM 527 CG LYS A 36 7.821 -8.022 4.386 1.00 0.00 C ATOM 528 CD LYS A 36 8.660 -6.829 4.762 1.00 0.00 C ATOM 529 CE LYS A 36 10.138 -7.109 4.547 1.00 0.00 C ATOM 530 NZ LYS A 36 10.995 -5.953 4.923 1.00 0.00 N ATOM 0 H LYS A 36 6.519 -9.107 2.644 1.00 0.00 H new ATOM 0 HA LYS A 36 5.813 -9.815 5.230 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.987 -7.049 3.928 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.215 -7.395 5.631 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.152 -8.889 4.958 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.980 -8.256 3.333 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.360 -5.967 4.166 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.484 -6.571 5.806 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.429 -7.980 5.134 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.309 -7.359 3.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.976 -6.140 4.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.650 -5.096 4.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.958 -5.814 5.953 1.00 0.00 H new ATOM 544 N MET A 37 3.617 -7.865 3.801 1.00 0.00 N ATOM 545 CA MET A 37 2.286 -7.256 3.871 1.00 0.00 C ATOM 546 C MET A 37 1.111 -8.206 3.603 1.00 0.00 C ATOM 547 O MET A 37 -0.010 -7.902 4.006 1.00 0.00 O ATOM 548 CB MET A 37 2.218 -6.083 2.895 1.00 0.00 C ATOM 549 CG MET A 37 2.714 -4.775 3.486 1.00 0.00 C ATOM 550 SD MET A 37 2.212 -3.340 2.517 1.00 0.00 S ATOM 551 CE MET A 37 3.017 -3.690 0.955 1.00 0.00 C ATOM 0 H MET A 37 4.170 -7.539 3.008 1.00 0.00 H new ATOM 0 HA MET A 37 2.168 -6.935 4.906 1.00 0.00 H new ATOM 0 HB2 MET A 37 2.810 -6.321 2.011 1.00 0.00 H new ATOM 0 HB3 MET A 37 1.187 -5.955 2.564 1.00 0.00 H new ATOM 0 HG2 MET A 37 2.334 -4.673 4.503 1.00 0.00 H new ATOM 0 HG3 MET A 37 3.802 -4.801 3.553 1.00 0.00 H new ATOM 0 HE1 MET A 37 3.605 -2.826 0.647 1.00 0.00 H new ATOM 0 HE2 MET A 37 3.673 -4.553 1.069 1.00 0.00 H new ATOM 0 HE3 MET A 37 2.263 -3.904 0.197 1.00 0.00 H new ATOM 561 N GLN A 38 1.344 -9.336 2.938 1.00 0.00 N ATOM 562 CA GLN A 38 0.244 -10.221 2.525 1.00 0.00 C ATOM 563 C GLN A 38 -0.603 -10.676 3.699 1.00 0.00 C ATOM 564 O GLN A 38 -1.818 -10.832 3.578 1.00 0.00 O ATOM 565 CB GLN A 38 0.759 -11.426 1.735 1.00 0.00 C ATOM 566 CG GLN A 38 1.896 -12.203 2.385 1.00 0.00 C ATOM 567 CD GLN A 38 1.463 -13.135 3.500 1.00 0.00 C ATOM 568 OE1 GLN A 38 0.359 -13.675 3.493 1.00 0.00 O ATOM 569 NE2 GLN A 38 2.345 -13.339 4.465 1.00 0.00 N ATOM 0 H GLN A 38 2.273 -9.663 2.673 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.396 -9.630 1.870 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.073 -12.109 1.566 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.092 -11.080 0.756 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.406 -12.786 1.618 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.623 -11.495 2.782 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.251 -12.872 4.435 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.119 -13.963 5.239 1.00 0.00 H new ATOM 578 N ALA A 39 0.039 -10.870 4.832 1.00 0.00 N ATOM 579 CA ALA A 39 -0.651 -11.289 6.045 1.00 0.00 C ATOM 580 C ALA A 39 -1.343 -10.108 6.724 1.00 0.00 C ATOM 581 O ALA A 39 -1.290 -9.957 7.944 1.00 0.00 O ATOM 582 CB ALA A 39 0.319 -11.963 7.002 1.00 0.00 C ATOM 0 H ALA A 39 1.045 -10.744 4.943 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.419 -12.009 5.763 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.213 -12.270 7.903 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.754 -12.839 6.522 1.00 0.00 H new ATOM 0 HB3 ALA A 39 1.112 -11.264 7.269 1.00 0.00 H new ATOM 588 N SER A 40 -1.974 -9.269 5.921 1.00 0.00 N ATOM 589 CA SER A 40 -2.686 -8.115 6.411 1.00 0.00 C ATOM 590 C SER A 40 -3.954 -7.915 5.595 1.00 0.00 C ATOM 591 O SER A 40 -3.912 -7.858 4.363 1.00 0.00 O ATOM 592 CB SER A 40 -1.810 -6.876 6.292 1.00 0.00 C ATOM 593 OG SER A 40 -0.502 -7.116 6.788 1.00 0.00 O ATOM 0 H SER A 40 -2.003 -9.375 4.907 1.00 0.00 H new ATOM 0 HA SER A 40 -2.945 -8.274 7.458 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.754 -6.567 5.248 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.264 -6.053 6.844 1.00 0.00 H new ATOM 0 HG SER A 40 0.073 -7.428 6.058 1.00 0.00 H new ATOM 599 N PRO A 41 -5.092 -7.809 6.289 1.00 0.00 N ATOM 600 CA PRO A 41 -6.418 -7.685 5.678 1.00 0.00 C ATOM 601 C PRO A 41 -6.521 -6.517 4.732 1.00 0.00 C ATOM 602 O PRO A 41 -7.193 -6.594 3.707 1.00 0.00 O ATOM 603 CB PRO A 41 -7.360 -7.470 6.863 1.00 0.00 C ATOM 604 CG PRO A 41 -6.495 -7.165 8.020 1.00 0.00 C ATOM 605 CD PRO A 41 -5.169 -7.808 7.749 1.00 0.00 C ATOM 0 HA PRO A 41 -6.652 -8.566 5.080 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -8.053 -6.652 6.667 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -7.962 -8.359 7.049 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -6.384 -6.088 8.147 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -6.931 -7.551 8.941 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.349 -7.245 8.195 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.120 -8.818 8.156 1.00 0.00 H new ATOM 613 N GLU A 42 -5.843 -5.444 5.078 1.00 0.00 N ATOM 614 CA GLU A 42 -5.915 -4.228 4.296 1.00 0.00 C ATOM 615 C GLU A 42 -5.160 -4.370 2.985 1.00 0.00 C ATOM 616 O GLU A 42 -5.615 -3.903 1.942 1.00 0.00 O ATOM 617 CB GLU A 42 -5.385 -3.052 5.101 1.00 0.00 C ATOM 618 CG GLU A 42 -6.030 -2.930 6.470 1.00 0.00 C ATOM 619 CD GLU A 42 -7.547 -2.945 6.410 1.00 0.00 C ATOM 620 OE1 GLU A 42 -8.140 -1.974 5.902 1.00 0.00 O ATOM 621 OE2 GLU A 42 -8.153 -3.926 6.885 1.00 0.00 O ATOM 0 H GLU A 42 -5.236 -5.389 5.896 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.961 -4.041 4.054 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.307 -3.158 5.222 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.554 -2.131 4.543 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.688 -3.750 7.102 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.699 -2.005 6.941 1.00 0.00 H new ATOM 628 N TYR A 43 -4.009 -5.026 3.047 1.00 0.00 N ATOM 629 CA TYR A 43 -3.236 -5.328 1.854 1.00 0.00 C ATOM 630 C TYR A 43 -4.064 -6.194 0.911 1.00 0.00 C ATOM 631 O TYR A 43 -4.200 -5.893 -0.270 1.00 0.00 O ATOM 632 CB TYR A 43 -1.934 -6.043 2.243 1.00 0.00 C ATOM 633 CG TYR A 43 -1.180 -6.635 1.072 1.00 0.00 C ATOM 634 CD1 TYR A 43 -0.258 -5.884 0.351 1.00 0.00 C ATOM 635 CD2 TYR A 43 -1.400 -7.951 0.684 1.00 0.00 C ATOM 636 CE1 TYR A 43 0.419 -6.433 -0.724 1.00 0.00 C ATOM 637 CE2 TYR A 43 -0.730 -8.502 -0.386 1.00 0.00 C ATOM 638 CZ TYR A 43 0.177 -7.742 -1.086 1.00 0.00 C ATOM 639 OH TYR A 43 0.838 -8.295 -2.156 1.00 0.00 O ATOM 0 H TYR A 43 -3.590 -5.360 3.915 1.00 0.00 H new ATOM 0 HA TYR A 43 -2.981 -4.400 1.342 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -1.284 -5.336 2.760 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -2.167 -6.838 2.951 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -0.068 -4.859 0.634 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.110 -8.553 1.232 1.00 0.00 H new ATOM 0 HE1 TYR A 43 1.133 -5.840 -1.276 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -0.916 -9.526 -0.674 1.00 0.00 H new ATOM 0 HH TYR A 43 0.551 -9.225 -2.273 1.00 0.00 H new ATOM 649 N GLN A 44 -4.631 -7.259 1.459 1.00 0.00 N ATOM 650 CA GLN A 44 -5.450 -8.191 0.693 1.00 0.00 C ATOM 651 C GLN A 44 -6.633 -7.489 0.069 1.00 0.00 C ATOM 652 O GLN A 44 -6.772 -7.450 -1.149 1.00 0.00 O ATOM 653 CB GLN A 44 -5.976 -9.277 1.607 1.00 0.00 C ATOM 654 CG GLN A 44 -4.891 -10.049 2.298 1.00 0.00 C ATOM 655 CD GLN A 44 -4.272 -11.108 1.410 1.00 0.00 C ATOM 656 OE1 GLN A 44 -3.258 -10.725 0.656 1.00 0.00 O flip ATOM 657 NE2 GLN A 44 -4.710 -12.257 1.396 1.00 0.00 N flip ATOM 0 H GLN A 44 -4.537 -7.502 2.445 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.825 -8.615 -0.093 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.626 -8.827 2.357 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.589 -9.966 1.026 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.115 -9.359 2.630 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.300 -10.522 3.191 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.496 -12.511 1.995 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.288 -12.956 0.785 1.00 0.00 H new ATOM 666 N ASP A 45 -7.488 -6.971 0.936 1.00 0.00 N ATOM 667 CA ASP A 45 -8.720 -6.283 0.528 1.00 0.00 C ATOM 668 C ASP A 45 -8.480 -5.304 -0.620 1.00 0.00 C ATOM 669 O ASP A 45 -9.078 -5.432 -1.693 1.00 0.00 O ATOM 670 CB ASP A 45 -9.327 -5.536 1.718 1.00 0.00 C ATOM 671 CG ASP A 45 -10.758 -5.106 1.465 1.00 0.00 C ATOM 672 OD1 ASP A 45 -10.974 -4.108 0.753 1.00 0.00 O ATOM 673 OD2 ASP A 45 -11.680 -5.778 1.980 1.00 0.00 O ATOM 0 H ASP A 45 -7.354 -7.012 1.946 1.00 0.00 H new ATOM 0 HA ASP A 45 -9.413 -7.047 0.177 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -9.294 -6.176 2.600 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.721 -4.657 1.939 1.00 0.00 H new ATOM 678 N TYR A 46 -7.584 -4.356 -0.397 1.00 0.00 N ATOM 679 CA TYR A 46 -7.297 -3.311 -1.377 1.00 0.00 C ATOM 680 C TYR A 46 -6.740 -3.886 -2.661 1.00 0.00 C ATOM 681 O TYR A 46 -7.127 -3.474 -3.756 1.00 0.00 O ATOM 682 CB TYR A 46 -6.328 -2.277 -0.795 1.00 0.00 C ATOM 683 CG TYR A 46 -5.986 -1.160 -1.756 1.00 0.00 C ATOM 684 CD1 TYR A 46 -6.911 -0.170 -2.051 1.00 0.00 C ATOM 685 CD2 TYR A 46 -4.741 -1.099 -2.370 1.00 0.00 C ATOM 686 CE1 TYR A 46 -6.609 0.847 -2.934 1.00 0.00 C ATOM 687 CE2 TYR A 46 -4.431 -0.082 -3.252 1.00 0.00 C ATOM 688 CZ TYR A 46 -5.370 0.886 -3.531 1.00 0.00 C ATOM 689 OH TYR A 46 -5.072 1.897 -4.413 1.00 0.00 O ATOM 0 H TYR A 46 -7.037 -4.286 0.461 1.00 0.00 H new ATOM 0 HA TYR A 46 -8.240 -2.818 -1.614 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -6.766 -1.848 0.107 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -5.409 -2.781 -0.495 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -7.884 -0.195 -1.582 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -4.004 -1.859 -2.154 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -7.342 1.609 -3.155 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -3.458 -0.046 -3.720 1.00 0.00 H new ATOM 0 HH TYR A 46 -4.158 1.782 -4.746 1.00 0.00 H new ATOM 699 N VAL A 47 -5.859 -4.851 -2.540 1.00 0.00 N ATOM 700 CA VAL A 47 -5.238 -5.419 -3.712 1.00 0.00 C ATOM 701 C VAL A 47 -6.203 -6.355 -4.445 1.00 0.00 C ATOM 702 O VAL A 47 -6.049 -6.629 -5.637 1.00 0.00 O ATOM 703 CB VAL A 47 -3.916 -6.140 -3.348 1.00 0.00 C ATOM 704 CG1 VAL A 47 -3.389 -6.978 -4.498 1.00 0.00 C ATOM 705 CG2 VAL A 47 -2.866 -5.127 -2.918 1.00 0.00 C ATOM 0 H VAL A 47 -5.559 -5.255 -1.653 1.00 0.00 H new ATOM 0 HA VAL A 47 -4.990 -4.603 -4.391 1.00 0.00 H new ATOM 0 HB VAL A 47 -4.131 -6.815 -2.520 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -2.461 -7.465 -4.198 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -4.127 -7.735 -4.764 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -3.200 -6.337 -5.359 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -1.942 -5.646 -2.665 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -2.678 -4.429 -3.734 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -3.225 -4.579 -2.047 1.00 0.00 H new ATOM 715 N TYR A 48 -7.222 -6.805 -3.736 1.00 0.00 N ATOM 716 CA TYR A 48 -8.226 -7.675 -4.294 1.00 0.00 C ATOM 717 C TYR A 48 -9.111 -6.910 -5.265 1.00 0.00 C ATOM 718 O TYR A 48 -9.192 -7.244 -6.448 1.00 0.00 O ATOM 719 CB TYR A 48 -9.047 -8.255 -3.145 1.00 0.00 C ATOM 720 CG TYR A 48 -10.419 -8.741 -3.523 1.00 0.00 C ATOM 721 CD1 TYR A 48 -10.610 -9.958 -4.153 1.00 0.00 C ATOM 722 CD2 TYR A 48 -11.521 -7.961 -3.238 1.00 0.00 C ATOM 723 CE1 TYR A 48 -11.880 -10.391 -4.490 1.00 0.00 C ATOM 724 CE2 TYR A 48 -12.796 -8.380 -3.567 1.00 0.00 C ATOM 725 CZ TYR A 48 -12.971 -9.596 -4.195 1.00 0.00 C ATOM 726 OH TYR A 48 -14.237 -10.018 -4.530 1.00 0.00 O ATOM 0 H TYR A 48 -7.372 -6.573 -2.754 1.00 0.00 H new ATOM 0 HA TYR A 48 -7.755 -8.484 -4.852 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -8.493 -9.085 -2.706 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -9.148 -7.494 -2.371 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -9.757 -10.578 -4.385 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -11.385 -7.007 -2.750 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -12.018 -11.343 -4.980 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -13.649 -7.760 -3.334 1.00 0.00 H new ATOM 0 HH TYR A 48 -14.891 -9.343 -4.252 1.00 0.00 H new ATOM 736 N LEU A 49 -9.764 -5.874 -4.765 1.00 0.00 N ATOM 737 CA LEU A 49 -10.716 -5.126 -5.579 1.00 0.00 C ATOM 738 C LEU A 49 -10.038 -4.156 -6.537 1.00 0.00 C ATOM 739 O LEU A 49 -10.504 -3.969 -7.660 1.00 0.00 O ATOM 740 CB LEU A 49 -11.760 -4.407 -4.722 1.00 0.00 C ATOM 741 CG LEU A 49 -11.356 -4.098 -3.287 1.00 0.00 C ATOM 742 CD1 LEU A 49 -10.495 -2.847 -3.203 1.00 0.00 C ATOM 743 CD2 LEU A 49 -12.592 -3.958 -2.415 1.00 0.00 C ATOM 0 H LEU A 49 -9.656 -5.532 -3.810 1.00 0.00 H new ATOM 0 HA LEU A 49 -11.234 -5.867 -6.188 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -12.020 -3.470 -5.214 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -12.663 -5.017 -4.700 1.00 0.00 H new ATOM 0 HG LEU A 49 -10.756 -4.931 -2.920 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -10.227 -2.659 -2.163 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -9.589 -2.989 -3.792 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -11.052 -1.995 -3.594 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -12.292 -3.737 -1.391 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -13.214 -3.147 -2.794 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -13.158 -4.889 -2.434 1.00 0.00 H new ATOM 755 N GLU A 50 -8.945 -3.553 -6.109 1.00 0.00 N ATOM 756 CA GLU A 50 -8.242 -2.593 -6.947 1.00 0.00 C ATOM 757 C GLU A 50 -7.194 -3.287 -7.805 1.00 0.00 C ATOM 758 O GLU A 50 -7.387 -3.469 -9.008 1.00 0.00 O ATOM 759 CB GLU A 50 -7.601 -1.497 -6.096 1.00 0.00 C ATOM 760 CG GLU A 50 -8.617 -0.594 -5.415 1.00 0.00 C ATOM 761 CD GLU A 50 -9.439 0.203 -6.407 1.00 0.00 C ATOM 762 OE1 GLU A 50 -8.942 1.239 -6.901 1.00 0.00 O ATOM 763 OE2 GLU A 50 -10.581 -0.205 -6.704 1.00 0.00 O ATOM 0 H GLU A 50 -8.525 -3.708 -5.193 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.971 -2.128 -7.611 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.969 -1.959 -5.337 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -6.951 -0.890 -6.726 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.282 -1.200 -4.800 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.098 0.091 -4.744 1.00 0.00 H new ATOM 770 N GLY A 51 -6.098 -3.694 -7.186 1.00 0.00 N ATOM 771 CA GLY A 51 -5.068 -4.403 -7.912 1.00 0.00 C ATOM 772 C GLY A 51 -3.706 -4.271 -7.273 1.00 0.00 C ATOM 773 O GLY A 51 -3.439 -3.308 -6.552 1.00 0.00 O ATOM 0 H GLY A 51 -5.904 -3.546 -6.196 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.334 -5.458 -7.974 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -5.024 -4.025 -8.933 1.00 0.00 H new ATOM 777 N THR A 52 -2.846 -5.239 -7.542 1.00 0.00 N ATOM 778 CA THR A 52 -1.494 -5.250 -7.021 1.00 0.00 C ATOM 779 C THR A 52 -0.635 -4.223 -7.752 1.00 0.00 C ATOM 780 O THR A 52 0.388 -3.772 -7.247 1.00 0.00 O ATOM 781 CB THR A 52 -0.877 -6.645 -7.205 1.00 0.00 C ATOM 782 OG1 THR A 52 -1.912 -7.639 -7.173 1.00 0.00 O ATOM 783 CG2 THR A 52 0.134 -6.939 -6.113 1.00 0.00 C ATOM 0 H THR A 52 -3.069 -6.042 -8.131 1.00 0.00 H new ATOM 0 HA THR A 52 -1.529 -4.999 -5.961 1.00 0.00 H new ATOM 0 HB THR A 52 -0.367 -6.669 -8.168 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.516 -8.527 -7.292 1.00 0.00 H new ATOM 0 HG21 THR A 52 0.556 -7.932 -6.266 1.00 0.00 H new ATOM 0 HG22 THR A 52 0.931 -6.197 -6.146 1.00 0.00 H new ATOM 0 HG23 THR A 52 -0.358 -6.900 -5.141 1.00 0.00 H new ATOM 791 N GLN A 53 -1.076 -3.855 -8.947 1.00 0.00 N ATOM 792 CA GLN A 53 -0.334 -2.935 -9.798 1.00 0.00 C ATOM 793 C GLN A 53 -0.368 -1.525 -9.233 1.00 0.00 C ATOM 794 O GLN A 53 0.669 -0.946 -8.907 1.00 0.00 O ATOM 795 CB GLN A 53 -0.927 -2.949 -11.208 1.00 0.00 C ATOM 796 CG GLN A 53 -1.096 -4.341 -11.764 1.00 0.00 C ATOM 797 CD GLN A 53 -1.633 -4.366 -13.181 1.00 0.00 C ATOM 798 OE1 GLN A 53 -1.401 -3.448 -13.969 1.00 0.00 O ATOM 799 NE2 GLN A 53 -2.359 -5.422 -13.515 1.00 0.00 N ATOM 0 H GLN A 53 -1.953 -4.183 -9.352 1.00 0.00 H new ATOM 0 HA GLN A 53 0.706 -3.260 -9.837 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.896 -2.450 -11.193 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.282 -2.374 -11.873 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.134 -4.852 -11.740 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -1.772 -4.902 -11.118 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.528 -6.161 -12.833 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.749 -5.496 -14.455 1.00 0.00 H new ATOM 808 N LYS A 54 -1.568 -0.979 -9.127 1.00 0.00 N ATOM 809 CA LYS A 54 -1.768 0.330 -8.528 1.00 0.00 C ATOM 810 C LYS A 54 -1.239 0.389 -7.109 1.00 0.00 C ATOM 811 O LYS A 54 -0.673 1.391 -6.693 1.00 0.00 O ATOM 812 CB LYS A 54 -3.228 0.686 -8.554 1.00 0.00 C ATOM 813 CG LYS A 54 -3.618 1.420 -9.793 1.00 0.00 C ATOM 814 CD LYS A 54 -4.945 2.124 -9.609 1.00 0.00 C ATOM 815 CE LYS A 54 -5.102 3.312 -10.542 1.00 0.00 C ATOM 816 NZ LYS A 54 -6.396 4.018 -10.331 1.00 0.00 N ATOM 0 H LYS A 54 -2.425 -1.427 -9.451 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.206 1.055 -9.116 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.822 -0.225 -8.474 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.464 1.298 -7.684 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -2.848 2.148 -10.047 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -3.685 0.722 -10.628 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.756 1.417 -9.785 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.035 2.462 -8.576 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.279 4.009 -10.384 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.038 2.972 -11.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -6.464 4.822 -10.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -7.183 3.361 -10.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -6.447 4.365 -9.352 1.00 0.00 H new ATOM 830 N ALA A 55 -1.437 -0.685 -6.372 1.00 0.00 N ATOM 831 CA ALA A 55 -0.879 -0.809 -5.028 1.00 0.00 C ATOM 832 C ALA A 55 0.645 -0.751 -5.064 1.00 0.00 C ATOM 833 O ALA A 55 1.260 -0.143 -4.195 1.00 0.00 O ATOM 834 CB ALA A 55 -1.343 -2.102 -4.379 1.00 0.00 C ATOM 0 H ALA A 55 -1.982 -1.491 -6.677 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.238 0.030 -4.432 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.919 -2.179 -3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.431 -2.106 -4.313 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -1.013 -2.950 -4.980 1.00 0.00 H new ATOM 840 N LYS A 56 1.260 -1.359 -6.076 1.00 0.00 N ATOM 841 CA LYS A 56 2.696 -1.310 -6.203 1.00 0.00 C ATOM 842 C LYS A 56 3.128 0.126 -6.480 1.00 0.00 C ATOM 843 O LYS A 56 4.056 0.636 -5.860 1.00 0.00 O ATOM 844 CB LYS A 56 3.158 -2.259 -7.309 1.00 0.00 C ATOM 845 CG LYS A 56 4.611 -2.085 -7.663 1.00 0.00 C ATOM 846 CD LYS A 56 5.051 -3.063 -8.736 1.00 0.00 C ATOM 847 CE LYS A 56 6.562 -3.047 -8.909 1.00 0.00 C ATOM 848 NZ LYS A 56 7.015 -3.965 -9.987 1.00 0.00 N ATOM 0 H LYS A 56 0.783 -1.884 -6.809 1.00 0.00 H new ATOM 0 HA LYS A 56 3.162 -1.636 -5.274 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.987 -3.288 -6.992 1.00 0.00 H new ATOM 0 HB3 LYS A 56 2.550 -2.094 -8.199 1.00 0.00 H new ATOM 0 HG2 LYS A 56 4.781 -1.065 -8.009 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.222 -2.225 -6.771 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.723 -4.068 -8.472 1.00 0.00 H new ATOM 0 HD3 LYS A 56 4.571 -2.810 -9.681 1.00 0.00 H new ATOM 0 HE2 LYS A 56 6.889 -2.033 -9.137 1.00 0.00 H new ATOM 0 HE3 LYS A 56 7.036 -3.331 -7.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 8.051 -3.921 -10.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 6.727 -4.938 -9.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 6.584 -3.680 -10.890 1.00 0.00 H new ATOM 862 N LYS A 57 2.413 0.782 -7.388 1.00 0.00 N ATOM 863 CA LYS A 57 2.606 2.178 -7.686 1.00 0.00 C ATOM 864 C LYS A 57 2.381 3.028 -6.436 1.00 0.00 C ATOM 865 O LYS A 57 3.063 4.026 -6.218 1.00 0.00 O ATOM 866 CB LYS A 57 1.608 2.553 -8.767 1.00 0.00 C ATOM 867 CG LYS A 57 1.815 1.819 -10.077 1.00 0.00 C ATOM 868 CD LYS A 57 3.002 2.344 -10.866 1.00 0.00 C ATOM 869 CE LYS A 57 3.045 1.690 -12.236 1.00 0.00 C ATOM 870 NZ LYS A 57 4.283 2.015 -12.995 1.00 0.00 N ATOM 0 H LYS A 57 1.675 0.344 -7.940 1.00 0.00 H new ATOM 0 HA LYS A 57 3.626 2.358 -8.026 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.601 2.350 -8.404 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.671 3.626 -8.949 1.00 0.00 H new ATOM 0 HG2 LYS A 57 1.960 0.758 -9.874 1.00 0.00 H new ATOM 0 HG3 LYS A 57 0.914 1.907 -10.684 1.00 0.00 H new ATOM 0 HD2 LYS A 57 2.928 3.426 -10.973 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.927 2.139 -10.327 1.00 0.00 H new ATOM 0 HE2 LYS A 57 2.970 0.609 -12.119 1.00 0.00 H new ATOM 0 HE3 LYS A 57 2.177 2.009 -12.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.257 1.542 -13.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.345 3.044 -13.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.113 1.687 -12.462 1.00 0.00 H new ATOM 884 N LEU A 58 1.411 2.614 -5.626 1.00 0.00 N ATOM 885 CA LEU A 58 1.104 3.274 -4.361 1.00 0.00 C ATOM 886 C LEU A 58 2.295 3.145 -3.409 1.00 0.00 C ATOM 887 O LEU A 58 2.664 4.102 -2.718 1.00 0.00 O ATOM 888 CB LEU A 58 -0.163 2.653 -3.751 1.00 0.00 C ATOM 889 CG LEU A 58 -0.744 3.345 -2.525 1.00 0.00 C ATOM 890 CD1 LEU A 58 -0.516 4.852 -2.567 1.00 0.00 C ATOM 891 CD2 LEU A 58 -2.231 3.058 -2.438 1.00 0.00 C ATOM 0 H LEU A 58 0.815 1.811 -5.828 1.00 0.00 H new ATOM 0 HA LEU A 58 0.919 4.334 -4.533 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.933 2.625 -4.522 1.00 0.00 H new ATOM 0 HB3 LEU A 58 0.059 1.620 -3.485 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.234 2.954 -1.645 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.945 5.310 -1.676 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.554 5.057 -2.602 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -0.994 5.268 -3.454 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -2.646 3.553 -1.560 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.727 3.431 -3.334 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.390 1.983 -2.357 1.00 0.00 H new ATOM 903 N PHE A 59 2.883 1.956 -3.380 1.00 0.00 N ATOM 904 CA PHE A 59 4.141 1.726 -2.675 1.00 0.00 C ATOM 905 C PHE A 59 5.201 2.725 -3.145 1.00 0.00 C ATOM 906 O PHE A 59 5.834 3.389 -2.327 1.00 0.00 O ATOM 907 CB PHE A 59 4.603 0.273 -2.889 1.00 0.00 C ATOM 908 CG PHE A 59 6.048 0.006 -2.552 1.00 0.00 C ATOM 909 CD1 PHE A 59 6.480 0.030 -1.236 1.00 0.00 C ATOM 910 CD2 PHE A 59 6.974 -0.281 -3.550 1.00 0.00 C ATOM 911 CE1 PHE A 59 7.800 -0.221 -0.922 1.00 0.00 C ATOM 912 CE2 PHE A 59 8.295 -0.534 -3.236 1.00 0.00 C ATOM 913 CZ PHE A 59 8.707 -0.507 -1.922 1.00 0.00 C ATOM 0 H PHE A 59 2.506 1.128 -3.841 1.00 0.00 H new ATOM 0 HA PHE A 59 3.990 1.880 -1.606 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.978 -0.384 -2.284 1.00 0.00 H new ATOM 0 HB3 PHE A 59 4.433 0.004 -3.932 1.00 0.00 H new ATOM 0 HD1 PHE A 59 5.776 0.248 -0.447 1.00 0.00 H new ATOM 0 HD2 PHE A 59 6.656 -0.306 -4.582 1.00 0.00 H new ATOM 0 HE1 PHE A 59 8.124 -0.194 0.108 1.00 0.00 H new ATOM 0 HE2 PHE A 59 9.004 -0.753 -4.020 1.00 0.00 H new ATOM 0 HZ PHE A 59 9.739 -0.709 -1.675 1.00 0.00 H new ATOM 923 N LEU A 60 5.356 2.842 -4.463 1.00 0.00 N ATOM 924 CA LEU A 60 6.284 3.806 -5.068 1.00 0.00 C ATOM 925 C LEU A 60 6.027 5.222 -4.564 1.00 0.00 C ATOM 926 O LEU A 60 6.948 5.935 -4.164 1.00 0.00 O ATOM 927 CB LEU A 60 6.141 3.792 -6.591 1.00 0.00 C ATOM 928 CG LEU A 60 6.960 2.767 -7.347 1.00 0.00 C ATOM 929 CD1 LEU A 60 8.443 3.006 -7.145 1.00 0.00 C ATOM 930 CD2 LEU A 60 6.602 1.348 -6.956 1.00 0.00 C ATOM 0 H LEU A 60 4.846 2.276 -5.141 1.00 0.00 H new ATOM 0 HA LEU A 60 7.293 3.509 -4.782 1.00 0.00 H new ATOM 0 HB2 LEU A 60 5.090 3.631 -6.831 1.00 0.00 H new ATOM 0 HB3 LEU A 60 6.406 4.781 -6.966 1.00 0.00 H new ATOM 0 HG LEU A 60 6.721 2.888 -8.404 1.00 0.00 H new ATOM 0 HD11 LEU A 60 9.011 2.257 -7.698 1.00 0.00 H new ATOM 0 HD12 LEU A 60 8.704 4.000 -7.508 1.00 0.00 H new ATOM 0 HD13 LEU A 60 8.682 2.933 -6.084 1.00 0.00 H new ATOM 0 HD21 LEU A 60 7.215 0.648 -7.524 1.00 0.00 H new ATOM 0 HD22 LEU A 60 6.784 1.207 -5.890 1.00 0.00 H new ATOM 0 HD23 LEU A 60 5.549 1.166 -7.172 1.00 0.00 H new ATOM 942 N GLN A 61 4.772 5.627 -4.627 1.00 0.00 N ATOM 943 CA GLN A 61 4.343 6.929 -4.123 1.00 0.00 C ATOM 944 C GLN A 61 4.804 7.156 -2.707 1.00 0.00 C ATOM 945 O GLN A 61 5.490 8.136 -2.411 1.00 0.00 O ATOM 946 CB GLN A 61 2.839 7.010 -4.146 1.00 0.00 C ATOM 947 CG GLN A 61 2.269 6.915 -5.525 1.00 0.00 C ATOM 948 CD GLN A 61 2.506 8.154 -6.348 1.00 0.00 C ATOM 949 OE1 GLN A 61 2.597 9.264 -5.823 1.00 0.00 O ATOM 950 NE2 GLN A 61 2.594 7.976 -7.647 1.00 0.00 N ATOM 0 H GLN A 61 4.019 5.068 -5.027 1.00 0.00 H new ATOM 0 HA GLN A 61 4.785 7.691 -4.766 1.00 0.00 H new ATOM 0 HB2 GLN A 61 2.428 6.208 -3.533 1.00 0.00 H new ATOM 0 HB3 GLN A 61 2.524 7.950 -3.693 1.00 0.00 H new ATOM 0 HG2 GLN A 61 2.708 6.058 -6.035 1.00 0.00 H new ATOM 0 HG3 GLN A 61 1.197 6.731 -5.457 1.00 0.00 H new ATOM 0 HE21 GLN A 61 2.513 7.038 -8.040 1.00 0.00 H new ATOM 0 HE22 GLN A 61 2.743 8.776 -8.262 1.00 0.00 H new ATOM 959 N HIS A 62 4.381 6.271 -1.826 1.00 0.00 N ATOM 960 CA HIS A 62 4.814 6.331 -0.433 1.00 0.00 C ATOM 961 C HIS A 62 6.327 6.350 -0.335 1.00 0.00 C ATOM 962 O HIS A 62 6.876 7.050 0.505 1.00 0.00 O ATOM 963 CB HIS A 62 4.298 5.159 0.393 1.00 0.00 C ATOM 964 CG HIS A 62 4.452 5.411 1.837 1.00 0.00 C ATOM 965 ND1 HIS A 62 5.303 4.696 2.629 1.00 0.00 N ATOM 966 CD2 HIS A 62 3.876 6.340 2.631 1.00 0.00 C ATOM 967 CE1 HIS A 62 5.250 5.169 3.842 1.00 0.00 C ATOM 968 NE2 HIS A 62 4.396 6.173 3.881 1.00 0.00 N ATOM 0 H HIS A 62 3.743 5.505 -2.042 1.00 0.00 H new ATOM 0 HA HIS A 62 4.395 7.253 -0.031 1.00 0.00 H new ATOM 0 HB2 HIS A 62 3.247 4.984 0.163 1.00 0.00 H new ATOM 0 HB3 HIS A 62 4.839 4.253 0.120 1.00 0.00 H new ATOM 0 HD2 HIS A 62 3.143 7.075 2.333 1.00 0.00 H new ATOM 0 HE1 HIS A 62 5.816 4.797 4.683 1.00 0.00 H new ATOM 0 HE2 HIS A 62 4.164 6.729 4.704 1.00 0.00 H new ATOM 977 N ILE A 63 6.989 5.569 -1.173 1.00 0.00 N ATOM 978 CA ILE A 63 8.443 5.590 -1.233 1.00 0.00 C ATOM 979 C ILE A 63 8.949 7.013 -1.418 1.00 0.00 C ATOM 980 O ILE A 63 9.844 7.454 -0.704 1.00 0.00 O ATOM 981 CB ILE A 63 8.985 4.698 -2.351 1.00 0.00 C ATOM 982 CG1 ILE A 63 8.764 3.243 -1.976 1.00 0.00 C ATOM 983 CG2 ILE A 63 10.463 4.972 -2.602 1.00 0.00 C ATOM 984 CD1 ILE A 63 9.467 2.825 -0.710 1.00 0.00 C ATOM 0 H ILE A 63 6.546 4.915 -1.819 1.00 0.00 H new ATOM 0 HA ILE A 63 8.808 5.195 -0.285 1.00 0.00 H new ATOM 0 HB ILE A 63 8.451 4.920 -3.275 1.00 0.00 H new ATOM 0 HG12 ILE A 63 7.695 3.066 -1.862 1.00 0.00 H new ATOM 0 HG13 ILE A 63 9.106 2.611 -2.795 1.00 0.00 H new ATOM 0 HG21 ILE A 63 10.822 4.324 -3.402 1.00 0.00 H new ATOM 0 HG22 ILE A 63 10.596 6.014 -2.892 1.00 0.00 H new ATOM 0 HG23 ILE A 63 11.029 4.774 -1.692 1.00 0.00 H new ATOM 0 HD11 ILE A 63 9.261 1.774 -0.509 1.00 0.00 H new ATOM 0 HD12 ILE A 63 10.541 2.968 -0.826 1.00 0.00 H new ATOM 0 HD13 ILE A 63 9.108 3.430 0.122 1.00 0.00 H new ATOM 996 N HIS A 64 8.319 7.738 -2.339 1.00 0.00 N ATOM 997 CA HIS A 64 8.658 9.131 -2.602 1.00 0.00 C ATOM 998 C HIS A 64 8.478 9.927 -1.335 1.00 0.00 C ATOM 999 O HIS A 64 9.365 10.669 -0.922 1.00 0.00 O ATOM 1000 CB HIS A 64 7.758 9.672 -3.726 1.00 0.00 C ATOM 1001 CG HIS A 64 7.721 11.149 -3.854 1.00 0.00 C ATOM 1002 ND1 HIS A 64 7.395 11.911 -2.796 1.00 0.00 N ATOM 1003 CD2 HIS A 64 7.937 11.991 -4.890 1.00 0.00 C ATOM 1004 CE1 HIS A 64 7.400 13.183 -3.136 1.00 0.00 C ATOM 1005 NE2 HIS A 64 7.725 13.262 -4.411 1.00 0.00 N ATOM 0 H HIS A 64 7.563 7.377 -2.921 1.00 0.00 H new ATOM 0 HA HIS A 64 9.696 9.215 -2.924 1.00 0.00 H new ATOM 0 HB2 HIS A 64 8.095 9.250 -4.673 1.00 0.00 H new ATOM 0 HB3 HIS A 64 6.742 9.313 -3.560 1.00 0.00 H new ATOM 0 HD2 HIS A 64 8.220 11.718 -5.896 1.00 0.00 H new ATOM 0 HE1 HIS A 64 7.177 14.015 -2.485 1.00 0.00 H new ATOM 0 HE2 HIS A 64 7.806 14.123 -4.952 1.00 0.00 H new ATOM 1014 N ARG A 65 7.297 9.811 -0.770 1.00 0.00 N ATOM 1015 CA ARG A 65 6.961 10.449 0.472 1.00 0.00 C ATOM 1016 C ARG A 65 7.994 10.201 1.567 1.00 0.00 C ATOM 1017 O ARG A 65 8.430 11.117 2.256 1.00 0.00 O ATOM 1018 CB ARG A 65 5.649 9.922 0.856 1.00 0.00 C ATOM 1019 CG ARG A 65 4.639 10.335 -0.124 1.00 0.00 C ATOM 1020 CD ARG A 65 3.451 9.472 -0.035 1.00 0.00 C ATOM 1021 NE ARG A 65 2.696 9.721 1.191 1.00 0.00 N ATOM 1022 CZ ARG A 65 1.489 9.233 1.453 1.00 0.00 C ATOM 1023 NH1 ARG A 65 0.779 8.623 0.512 1.00 0.00 N ATOM 1024 NH2 ARG A 65 0.968 9.408 2.658 1.00 0.00 N ATOM 0 H ARG A 65 6.536 9.262 -1.170 1.00 0.00 H new ATOM 0 HA ARG A 65 6.944 11.531 0.343 1.00 0.00 H new ATOM 0 HB2 ARG A 65 5.687 8.834 0.915 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.377 10.286 1.847 1.00 0.00 H new ATOM 0 HG2 ARG A 65 4.356 11.373 0.052 1.00 0.00 H new ATOM 0 HG3 ARG A 65 5.057 10.285 -1.129 1.00 0.00 H new ATOM 0 HD2 ARG A 65 2.810 9.645 -0.899 1.00 0.00 H new ATOM 0 HD3 ARG A 65 3.757 8.426 -0.069 1.00 0.00 H new ATOM 0 HE ARG A 65 3.129 10.314 1.899 1.00 0.00 H new ATOM 0 HH11 ARG A 65 1.159 8.523 -0.429 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -0.146 8.254 0.730 1.00 0.00 H new ATOM 0 HH21 ARG A 65 1.493 9.913 3.372 1.00 0.00 H new ATOM 0 HH22 ARG A 65 0.042 9.038 2.872 1.00 0.00 H new ATOM 1038 N LEU A 66 8.355 8.943 1.700 1.00 0.00 N ATOM 1039 CA LEU A 66 9.408 8.494 2.616 1.00 0.00 C ATOM 1040 C LEU A 66 10.671 9.291 2.439 1.00 0.00 C ATOM 1041 O LEU A 66 11.309 9.715 3.400 1.00 0.00 O ATOM 1042 CB LEU A 66 9.683 7.021 2.343 1.00 0.00 C ATOM 1043 CG LEU A 66 8.543 6.137 2.746 1.00 0.00 C ATOM 1044 CD1 LEU A 66 8.805 4.694 2.371 1.00 0.00 C ATOM 1045 CD2 LEU A 66 8.301 6.283 4.227 1.00 0.00 C ATOM 0 H LEU A 66 7.925 8.184 1.172 1.00 0.00 H new ATOM 0 HA LEU A 66 9.072 8.640 3.642 1.00 0.00 H new ATOM 0 HB2 LEU A 66 9.886 6.884 1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.581 6.717 2.881 1.00 0.00 H new ATOM 0 HG LEU A 66 7.647 6.445 2.207 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.959 4.079 2.677 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.938 4.617 1.292 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.707 4.346 2.873 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.472 5.641 4.525 1.00 0.00 H new ATOM 0 HD22 LEU A 66 9.199 5.993 4.773 1.00 0.00 H new ATOM 0 HD23 LEU A 66 8.057 7.321 4.455 1.00 0.00 H new ATOM 1057 N LYS A 67 11.022 9.467 1.196 1.00 0.00 N ATOM 1058 CA LYS A 67 12.187 10.267 0.838 1.00 0.00 C ATOM 1059 C LYS A 67 11.934 11.730 1.157 1.00 0.00 C ATOM 1060 O LYS A 67 12.763 12.406 1.767 1.00 0.00 O ATOM 1061 CB LYS A 67 12.493 10.146 -0.648 1.00 0.00 C ATOM 1062 CG LYS A 67 12.248 8.782 -1.214 1.00 0.00 C ATOM 1063 CD LYS A 67 12.912 8.610 -2.548 1.00 0.00 C ATOM 1064 CE LYS A 67 12.150 9.345 -3.630 1.00 0.00 C ATOM 1065 NZ LYS A 67 13.035 9.776 -4.746 1.00 0.00 N ATOM 0 H LYS A 67 10.522 9.069 0.401 1.00 0.00 H new ATOM 0 HA LYS A 67 13.034 9.896 1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 67 11.885 10.868 -1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 67 13.536 10.415 -0.816 1.00 0.00 H new ATOM 0 HG2 LYS A 67 12.621 8.028 -0.521 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.175 8.617 -1.317 1.00 0.00 H new ATOM 0 HD2 LYS A 67 13.935 8.984 -2.500 1.00 0.00 H new ATOM 0 HD3 LYS A 67 12.971 7.550 -2.795 1.00 0.00 H new ATOM 0 HE2 LYS A 67 11.363 8.699 -4.021 1.00 0.00 H new ATOM 0 HE3 LYS A 67 11.661 10.218 -3.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 12.471 10.275 -5.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 13.771 10.413 -4.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 13.483 8.942 -5.176 1.00 0.00 H new