USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 474 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 61 GLN : amide:sc= -1.4 K(o=-17,f=-15) USER MOD Set 1.2: A 64 HIS : no HD1:sc= -15.9! C(o=-17!,f=-16!) USER MOD Set 2.1: A 27 ASN : amide:sc= -6.01! K(o=-12!,f=-9.1) USER MOD Set 2.2: A 38 LYS NZ :NH3+ -135:sc= -6.34! (180deg=-8.19!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0316 USER MOD Single : A 13 MET CE :methyl 168:sc= -2.27 (180deg=-2.37!) USER MOD Single : A 17 ASN : amide:sc= -0.0681 K(o=-0.068,f=-0.86) USER MOD Single : A 19 THR OG1 : rot 165:sc= 0.0335 USER MOD Single : A 22 SER OG : rot 180:sc= -0.302 USER MOD Single : A 24 LYS NZ :NH3+ -124:sc= -0.474 (180deg=-2.42!) USER MOD Single : A 31 LYS NZ :NH3+ -107:sc=-0.00525 (180deg=-0.292) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.278 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -174:sc= -6.34! (180deg=-6.44!) USER MOD Single : A 44 LYS NZ :NH3+ -164:sc=-0.00689 (180deg=-0.116) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -125:sc= 0.464 (180deg=-0.00851) USER MOD Single : A 58 LYS NZ :NH3+ -168:sc=-0.00423 (180deg=-0.0845) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 -4.272 -5.822 16.165 1.00 0.00 N ATOM 108 CA ALA A 8 -4.624 -5.036 14.961 1.00 0.00 C ATOM 109 C ALA A 8 -3.440 -4.784 14.021 1.00 0.00 C ATOM 110 O ALA A 8 -2.452 -5.518 14.023 1.00 0.00 O ATOM 111 CB ALA A 8 -5.279 -3.712 15.343 1.00 0.00 C ATOM 0 HA ALA A 8 -5.336 -5.650 14.409 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.527 -3.155 14.440 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.189 -3.907 15.911 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.589 -3.127 15.952 1.00 0.00 H new ATOM 117 N THR A 9 -3.587 -3.744 13.193 1.00 0.00 N ATOM 118 CA THR A 9 -2.593 -3.363 12.200 1.00 0.00 C ATOM 119 C THR A 9 -2.073 -1.943 12.442 1.00 0.00 C ATOM 120 O THR A 9 -2.824 -1.064 12.858 1.00 0.00 O ATOM 121 CB THR A 9 -3.238 -3.441 10.820 1.00 0.00 C ATOM 122 OG1 THR A 9 -4.383 -4.275 10.846 1.00 0.00 O ATOM 123 CG2 THR A 9 -2.317 -3.971 9.759 1.00 0.00 C ATOM 0 H THR A 9 -4.410 -3.141 13.198 1.00 0.00 H new ATOM 0 HA THR A 9 -1.744 -4.043 12.272 1.00 0.00 H new ATOM 0 HB THR A 9 -3.501 -2.413 10.570 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.783 -4.310 9.952 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.841 -3.999 8.804 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.446 -3.321 9.676 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.995 -4.977 10.026 1.00 0.00 H new ATOM 131 N THR A 10 -0.786 -1.731 12.183 1.00 0.00 N ATOM 132 CA THR A 10 -0.156 -0.430 12.366 1.00 0.00 C ATOM 133 C THR A 10 -0.579 0.538 11.283 1.00 0.00 C ATOM 134 O THR A 10 -0.898 0.138 10.162 1.00 0.00 O ATOM 135 CB THR A 10 1.369 -0.575 12.369 1.00 0.00 C ATOM 136 OG1 THR A 10 1.752 -1.902 12.049 1.00 0.00 O ATOM 137 CG2 THR A 10 1.999 -0.224 13.700 1.00 0.00 C ATOM 0 H THR A 10 -0.153 -2.455 11.841 1.00 0.00 H new ATOM 0 HA THR A 10 -0.481 -0.032 13.327 1.00 0.00 H new ATOM 0 HB THR A 10 1.726 0.129 11.617 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.730 -1.971 12.055 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.080 -0.348 13.635 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.767 0.811 13.951 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.605 -0.882 14.474 1.00 0.00 H new ATOM 145 N ALA A 11 -0.545 1.819 11.623 1.00 0.00 N ATOM 146 CA ALA A 11 -0.886 2.870 10.685 1.00 0.00 C ATOM 147 C ALA A 11 -0.201 2.581 9.366 1.00 0.00 C ATOM 148 O ALA A 11 -0.799 2.672 8.296 1.00 0.00 O ATOM 149 CB ALA A 11 -0.451 4.219 11.238 1.00 0.00 C ATOM 0 H ALA A 11 -0.282 2.153 12.550 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.965 2.903 10.530 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.710 5.004 10.528 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.958 4.404 12.185 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.627 4.216 11.398 1.00 0.00 H new ATOM 155 N PHE A 12 1.073 2.235 9.472 1.00 0.00 N ATOM 156 CA PHE A 12 1.907 1.924 8.317 1.00 0.00 C ATOM 157 C PHE A 12 1.469 0.640 7.629 1.00 0.00 C ATOM 158 O PHE A 12 1.639 0.473 6.424 1.00 0.00 O ATOM 159 CB PHE A 12 3.348 1.758 8.796 1.00 0.00 C ATOM 160 CG PHE A 12 4.379 1.728 7.700 1.00 0.00 C ATOM 161 CD1 PHE A 12 4.090 2.190 6.425 1.00 0.00 C ATOM 162 CD2 PHE A 12 5.646 1.227 7.953 1.00 0.00 C ATOM 163 CE1 PHE A 12 5.045 2.153 5.430 1.00 0.00 C ATOM 164 CE2 PHE A 12 6.604 1.189 6.959 1.00 0.00 C ATOM 165 CZ PHE A 12 6.302 1.653 5.696 1.00 0.00 C ATOM 0 H PHE A 12 1.561 2.161 10.365 1.00 0.00 H new ATOM 0 HA PHE A 12 1.815 2.738 7.598 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.586 2.575 9.477 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.421 0.834 9.369 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.107 2.583 6.209 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.887 0.862 8.940 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.808 2.516 4.441 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.588 0.797 7.170 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.049 1.625 4.916 1.00 0.00 H new ATOM 175 N MET A 13 0.952 -0.283 8.415 1.00 0.00 N ATOM 176 CA MET A 13 0.539 -1.564 7.896 1.00 0.00 C ATOM 177 C MET A 13 -0.834 -1.465 7.276 1.00 0.00 C ATOM 178 O MET A 13 -1.006 -1.717 6.083 1.00 0.00 O ATOM 179 CB MET A 13 0.551 -2.613 9.007 1.00 0.00 C ATOM 180 CG MET A 13 1.883 -3.331 9.151 1.00 0.00 C ATOM 181 SD MET A 13 1.896 -4.945 8.347 1.00 0.00 S ATOM 182 CE MET A 13 0.819 -4.637 6.949 1.00 0.00 C ATOM 0 H MET A 13 0.809 -0.166 9.418 1.00 0.00 H new ATOM 0 HA MET A 13 1.243 -1.870 7.122 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.303 -2.131 9.953 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.229 -3.348 8.810 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.673 -2.712 8.725 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.111 -3.455 10.210 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.893 -5.464 6.243 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.210 -4.547 7.296 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.118 -3.712 6.456 1.00 0.00 H new ATOM 192 N LEU A 14 -1.824 -1.131 8.089 1.00 0.00 N ATOM 193 CA LEU A 14 -3.182 -1.043 7.607 1.00 0.00 C ATOM 194 C LEU A 14 -3.296 -0.168 6.365 1.00 0.00 C ATOM 195 O LEU A 14 -4.150 -0.409 5.511 1.00 0.00 O ATOM 196 CB LEU A 14 -4.129 -0.635 8.759 1.00 0.00 C ATOM 197 CG LEU A 14 -4.583 0.832 8.926 1.00 0.00 C ATOM 198 CD1 LEU A 14 -3.775 1.495 10.006 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.514 1.666 7.663 1.00 0.00 C ATOM 0 H LEU A 14 -1.708 -0.918 9.080 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.503 -2.029 7.272 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.030 -1.240 8.663 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.646 -0.929 9.691 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.638 0.782 9.194 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.099 2.529 10.120 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.920 0.964 10.947 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.719 1.473 9.736 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.852 2.680 7.878 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.486 1.695 7.302 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.155 1.224 6.900 1.00 0.00 H new ATOM 211 N TRP A 15 -2.431 0.838 6.246 1.00 0.00 N ATOM 212 CA TRP A 15 -2.465 1.706 5.078 1.00 0.00 C ATOM 213 C TRP A 15 -1.734 1.038 3.946 1.00 0.00 C ATOM 214 O TRP A 15 -2.188 1.047 2.805 1.00 0.00 O ATOM 215 CB TRP A 15 -1.825 3.070 5.348 1.00 0.00 C ATOM 216 CG TRP A 15 -1.063 3.605 4.163 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.507 4.496 3.229 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.272 3.257 3.779 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.521 4.734 2.295 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.580 3.980 2.610 1.00 0.00 C ATOM 221 CE3 TRP A 15 1.240 2.408 4.312 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.823 3.864 1.977 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.455 2.305 3.671 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.726 3.024 2.529 1.00 0.00 C ATOM 0 H TRP A 15 -1.712 1.067 6.932 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.511 1.874 4.823 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.602 3.782 5.625 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.150 2.987 6.200 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.488 4.949 3.223 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.598 5.368 1.499 1.00 0.00 H new ATOM 0 HE3 TRP A 15 1.042 1.842 5.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.051 4.424 1.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 3.211 1.646 4.073 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.692 2.913 2.059 1.00 0.00 H new ATOM 235 N LEU A 16 -0.608 0.424 4.277 1.00 0.00 N ATOM 236 CA LEU A 16 0.155 -0.273 3.273 1.00 0.00 C ATOM 237 C LEU A 16 -0.666 -1.406 2.730 1.00 0.00 C ATOM 238 O LEU A 16 -0.375 -1.925 1.686 1.00 0.00 O ATOM 239 CB LEU A 16 1.461 -0.844 3.802 1.00 0.00 C ATOM 240 CG LEU A 16 2.236 -1.629 2.742 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.742 -0.684 1.675 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.389 -2.400 3.367 1.00 0.00 C ATOM 0 H LEU A 16 -0.214 0.398 5.218 1.00 0.00 H new ATOM 0 HA LEU A 16 0.401 0.457 2.502 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.084 -0.030 4.173 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.250 -1.496 4.649 1.00 0.00 H new ATOM 0 HG LEU A 16 1.563 -2.354 2.284 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.293 -1.247 0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.897 -0.180 1.205 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.400 0.057 2.128 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.923 -2.949 2.591 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.072 -1.703 3.853 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.000 -3.101 4.105 1.00 0.00 H new ATOM 254 N ASN A 17 -1.690 -1.787 3.450 1.00 0.00 N ATOM 255 CA ASN A 17 -2.553 -2.863 3.040 1.00 0.00 C ATOM 256 C ASN A 17 -3.453 -2.405 1.896 1.00 0.00 C ATOM 257 O ASN A 17 -3.479 -2.983 0.782 1.00 0.00 O ATOM 258 CB ASN A 17 -3.413 -3.237 4.260 1.00 0.00 C ATOM 259 CG ASN A 17 -3.321 -4.698 4.636 1.00 0.00 C ATOM 260 OD1 ASN A 17 -3.091 -5.562 3.791 1.00 0.00 O ATOM 261 ND2 ASN A 17 -3.506 -4.976 5.921 1.00 0.00 N ATOM 0 H ASN A 17 -1.949 -1.358 4.339 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.971 -3.716 2.692 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.105 -2.631 5.112 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.454 -2.988 4.051 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.460 -5.942 6.246 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.694 -4.224 6.584 1.00 0.00 H new ATOM 268 N ASP A 18 -4.108 -1.291 2.168 1.00 0.00 N ATOM 269 CA ASP A 18 -4.987 -0.664 1.216 1.00 0.00 C ATOM 270 C ASP A 18 -4.194 0.003 0.123 1.00 0.00 C ATOM 271 O ASP A 18 -4.677 0.161 -0.998 1.00 0.00 O ATOM 272 CB ASP A 18 -5.890 0.356 1.909 1.00 0.00 C ATOM 273 CG ASP A 18 -7.183 -0.260 2.406 1.00 0.00 C ATOM 274 OD1 ASP A 18 -7.132 -1.052 3.372 1.00 0.00 O ATOM 275 OD2 ASP A 18 -8.248 0.048 1.830 1.00 0.00 O ATOM 0 H ASP A 18 -4.041 -0.800 3.059 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.613 -1.437 0.770 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.355 0.799 2.749 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.119 1.165 1.215 1.00 0.00 H new ATOM 280 N THR A 19 -2.973 0.401 0.443 1.00 0.00 N ATOM 281 CA THR A 19 -2.120 1.053 -0.513 1.00 0.00 C ATOM 282 C THR A 19 -1.079 0.092 -1.051 1.00 0.00 C ATOM 283 O THR A 19 -0.552 0.314 -2.126 1.00 0.00 O ATOM 284 CB THR A 19 -1.464 2.250 0.154 1.00 0.00 C ATOM 285 OG1 THR A 19 -1.980 3.463 -0.362 1.00 0.00 O ATOM 286 CG2 THR A 19 0.041 2.297 0.028 1.00 0.00 C ATOM 0 H THR A 19 -2.557 0.279 1.366 1.00 0.00 H new ATOM 0 HA THR A 19 -2.715 1.392 -1.361 1.00 0.00 H new ATOM 0 HB THR A 19 -1.702 2.131 1.211 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.730 4.203 0.230 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.421 3.185 0.534 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.472 1.406 0.485 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.317 2.334 -1.026 1.00 0.00 H new ATOM 294 N ARG A 20 -0.794 -0.993 -0.323 1.00 0.00 N ATOM 295 CA ARG A 20 0.176 -1.970 -0.807 1.00 0.00 C ATOM 296 C ARG A 20 -0.286 -2.397 -2.158 1.00 0.00 C ATOM 297 O ARG A 20 0.496 -2.585 -3.091 1.00 0.00 O ATOM 298 CB ARG A 20 0.297 -3.187 0.125 1.00 0.00 C ATOM 299 CG ARG A 20 0.012 -4.523 -0.533 1.00 0.00 C ATOM 300 CD ARG A 20 -0.373 -5.559 0.499 1.00 0.00 C ATOM 301 NE ARG A 20 0.786 -6.278 1.022 1.00 0.00 N ATOM 302 CZ ARG A 20 1.512 -5.867 2.060 1.00 0.00 C ATOM 303 NH1 ARG A 20 1.208 -4.740 2.692 1.00 0.00 N ATOM 304 NH2 ARG A 20 2.549 -6.587 2.468 1.00 0.00 N ATOM 0 H ARG A 20 -1.212 -1.211 0.582 1.00 0.00 H new ATOM 0 HA ARG A 20 1.167 -1.518 -0.842 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.305 -3.210 0.540 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.390 -3.056 0.961 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.792 -4.411 -1.260 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.892 -4.859 -1.081 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.897 -5.072 1.321 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.069 -6.270 0.054 1.00 0.00 H new ATOM 0 HE ARG A 20 1.056 -7.148 0.564 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.413 -4.181 2.384 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.770 -4.433 3.486 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.789 -7.454 1.987 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.106 -6.274 3.263 1.00 0.00 H new ATOM 318 N GLU A 21 -1.595 -2.492 -2.254 1.00 0.00 N ATOM 319 CA GLU A 21 -2.204 -2.840 -3.526 1.00 0.00 C ATOM 320 C GLU A 21 -1.906 -1.710 -4.515 1.00 0.00 C ATOM 321 O GLU A 21 -1.638 -1.931 -5.698 1.00 0.00 O ATOM 322 CB GLU A 21 -3.716 -3.053 -3.354 1.00 0.00 C ATOM 323 CG GLU A 21 -4.572 -2.404 -4.433 1.00 0.00 C ATOM 324 CD GLU A 21 -4.340 -3.007 -5.804 1.00 0.00 C ATOM 325 OE1 GLU A 21 -4.323 -4.252 -5.909 1.00 0.00 O ATOM 326 OE2 GLU A 21 -4.177 -2.236 -6.773 1.00 0.00 O ATOM 0 H GLU A 21 -2.249 -2.338 -1.486 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.792 -3.775 -3.907 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.920 -4.124 -3.341 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.017 -2.659 -2.383 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.624 -2.508 -4.168 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.356 -1.336 -4.469 1.00 0.00 H new ATOM 333 N SER A 22 -1.988 -0.493 -3.988 1.00 0.00 N ATOM 334 CA SER A 22 -1.769 0.718 -4.771 1.00 0.00 C ATOM 335 C SER A 22 -0.307 0.868 -5.186 1.00 0.00 C ATOM 336 O SER A 22 0.027 1.665 -6.061 1.00 0.00 O ATOM 337 CB SER A 22 -2.213 1.948 -3.978 1.00 0.00 C ATOM 338 OG SER A 22 -3.557 1.822 -3.550 1.00 0.00 O ATOM 0 H SER A 22 -2.208 -0.318 -3.007 1.00 0.00 H new ATOM 0 HA SER A 22 -2.367 0.634 -5.678 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.564 2.080 -3.113 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.107 2.840 -4.595 1.00 0.00 H new ATOM 0 HG SER A 22 -3.815 2.621 -3.044 1.00 0.00 H new ATOM 344 N ILE A 23 0.552 0.118 -4.522 1.00 0.00 N ATOM 345 CA ILE A 23 1.979 0.169 -4.774 1.00 0.00 C ATOM 346 C ILE A 23 2.381 -0.740 -5.913 1.00 0.00 C ATOM 347 O ILE A 23 3.150 -0.346 -6.790 1.00 0.00 O ATOM 348 CB ILE A 23 2.770 -0.241 -3.530 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.111 0.340 -2.274 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.220 0.192 -3.679 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.069 0.838 -1.208 1.00 0.00 C ATOM 0 H ILE A 23 0.280 -0.543 -3.794 1.00 0.00 H new ATOM 0 HA ILE A 23 2.209 1.201 -5.040 1.00 0.00 H new ATOM 0 HB ILE A 23 2.762 -1.326 -3.423 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.465 1.166 -2.572 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.470 -0.424 -1.834 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.780 -0.102 -2.791 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.654 -0.286 -4.557 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.266 1.275 -3.796 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.502 1.229 -0.363 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.700 0.015 -0.872 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.695 1.629 -1.622 1.00 0.00 H new ATOM 363 N LYS A 24 1.869 -1.961 -5.900 1.00 0.00 N ATOM 364 CA LYS A 24 2.206 -2.903 -6.946 1.00 0.00 C ATOM 365 C LYS A 24 1.642 -2.432 -8.280 1.00 0.00 C ATOM 366 O LYS A 24 2.229 -2.675 -9.332 1.00 0.00 O ATOM 367 CB LYS A 24 1.716 -4.306 -6.607 1.00 0.00 C ATOM 368 CG LYS A 24 2.775 -5.374 -6.822 1.00 0.00 C ATOM 369 CD LYS A 24 3.601 -5.610 -5.566 1.00 0.00 C ATOM 370 CE LYS A 24 3.526 -7.063 -5.120 1.00 0.00 C ATOM 371 NZ LYS A 24 2.398 -7.303 -4.178 1.00 0.00 N ATOM 0 H LYS A 24 1.230 -2.315 -5.188 1.00 0.00 H new ATOM 0 HA LYS A 24 3.292 -2.950 -7.027 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.390 -4.330 -5.567 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.845 -4.538 -7.219 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.296 -6.306 -7.123 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.432 -5.075 -7.639 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.640 -5.338 -5.755 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.243 -4.963 -4.766 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.411 -7.704 -5.994 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.464 -7.343 -4.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.763 -7.721 -3.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.927 -6.401 -3.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.715 -7.955 -4.613 1.00 0.00 H new ATOM 385 N ARG A 25 0.515 -1.726 -8.229 1.00 0.00 N ATOM 386 CA ARG A 25 -0.093 -1.191 -9.442 1.00 0.00 C ATOM 387 C ARG A 25 0.738 -0.001 -9.913 1.00 0.00 C ATOM 388 O ARG A 25 1.019 0.159 -11.101 1.00 0.00 O ATOM 389 CB ARG A 25 -1.548 -0.779 -9.185 1.00 0.00 C ATOM 390 CG ARG A 25 -1.700 0.531 -8.428 1.00 0.00 C ATOM 391 CD ARG A 25 -3.134 0.751 -7.972 1.00 0.00 C ATOM 392 NE ARG A 25 -4.088 0.622 -9.071 1.00 0.00 N ATOM 393 CZ ARG A 25 -5.308 1.154 -9.061 1.00 0.00 C ATOM 394 NH1 ARG A 25 -5.731 1.848 -8.011 1.00 0.00 N ATOM 395 NH2 ARG A 25 -6.110 0.990 -10.104 1.00 0.00 N ATOM 0 H ARG A 25 0.009 -1.513 -7.369 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.107 -1.957 -10.218 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.065 -0.695 -10.141 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.044 -1.570 -8.623 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.038 0.530 -7.562 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.389 1.359 -9.066 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.380 0.030 -7.193 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.225 1.743 -7.529 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.802 0.093 -9.895 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.120 1.976 -7.205 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.667 2.253 -8.011 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.792 0.457 -10.913 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.045 1.397 -10.097 1.00 0.00 H new ATOM 409 N GLU A 26 1.146 0.806 -8.941 1.00 0.00 N ATOM 410 CA GLU A 26 1.980 1.971 -9.195 1.00 0.00 C ATOM 411 C GLU A 26 3.334 1.514 -9.724 1.00 0.00 C ATOM 412 O GLU A 26 4.102 2.302 -10.276 1.00 0.00 O ATOM 413 CB GLU A 26 2.157 2.794 -7.918 1.00 0.00 C ATOM 414 CG GLU A 26 0.984 3.714 -7.621 1.00 0.00 C ATOM 415 CD GLU A 26 1.239 5.143 -8.056 1.00 0.00 C ATOM 416 OE1 GLU A 26 1.369 5.378 -9.277 1.00 0.00 O ATOM 417 OE2 GLU A 26 1.310 6.028 -7.177 1.00 0.00 O ATOM 0 H GLU A 26 0.908 0.671 -7.958 1.00 0.00 H new ATOM 0 HA GLU A 26 1.496 2.603 -9.939 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.299 2.117 -7.076 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.065 3.392 -8.003 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.095 3.337 -8.127 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.774 3.696 -6.551 1.00 0.00 H new ATOM 424 N ASN A 27 3.597 0.216 -9.576 1.00 0.00 N ATOM 425 CA ASN A 27 4.820 -0.388 -10.054 1.00 0.00 C ATOM 426 C ASN A 27 4.603 -1.883 -10.256 1.00 0.00 C ATOM 427 O ASN A 27 5.019 -2.698 -9.433 1.00 0.00 O ATOM 428 CB ASN A 27 5.976 -0.133 -9.084 1.00 0.00 C ATOM 429 CG ASN A 27 6.388 1.327 -9.049 1.00 0.00 C ATOM 430 OD1 ASN A 27 7.335 1.733 -9.723 1.00 0.00 O ATOM 431 ND2 ASN A 27 5.678 2.126 -8.261 1.00 0.00 N ATOM 0 H ASN A 27 2.962 -0.439 -9.120 1.00 0.00 H new ATOM 0 HA ASN A 27 5.087 0.067 -11.008 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.684 -0.450 -8.083 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.832 -0.743 -9.374 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.910 3.117 -8.198 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.901 1.748 -7.719 1.00 0.00 H new ATOM 438 N PRO A 28 3.914 -2.259 -11.352 1.00 0.00 N ATOM 439 CA PRO A 28 3.602 -3.661 -11.666 1.00 0.00 C ATOM 440 C PRO A 28 4.839 -4.488 -12.002 1.00 0.00 C ATOM 441 O PRO A 28 4.876 -5.182 -13.018 1.00 0.00 O ATOM 442 CB PRO A 28 2.678 -3.568 -12.891 1.00 0.00 C ATOM 443 CG PRO A 28 2.238 -2.144 -12.948 1.00 0.00 C ATOM 444 CD PRO A 28 3.360 -1.344 -12.361 1.00 0.00 C ATOM 0 HA PRO A 28 3.152 -4.164 -10.810 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.204 -3.854 -13.802 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.825 -4.239 -12.792 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.036 -1.838 -13.975 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.317 -1.997 -12.384 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.101 -1.073 -13.113 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.005 -0.415 -11.914 1.00 0.00 H new ATOM 452 N GLY A 29 5.846 -4.415 -11.143 1.00 0.00 N ATOM 453 CA GLY A 29 7.064 -5.164 -11.364 1.00 0.00 C ATOM 454 C GLY A 29 7.991 -5.146 -10.162 1.00 0.00 C ATOM 455 O GLY A 29 9.143 -5.568 -10.261 1.00 0.00 O ATOM 0 H GLY A 29 5.840 -3.848 -10.295 1.00 0.00 H new ATOM 0 HA2 GLY A 29 6.812 -6.196 -11.607 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.587 -4.752 -12.227 1.00 0.00 H new ATOM 459 N ILE A 30 7.498 -4.658 -9.022 1.00 0.00 N ATOM 460 CA ILE A 30 8.307 -4.598 -7.824 1.00 0.00 C ATOM 461 C ILE A 30 8.322 -5.939 -7.109 1.00 0.00 C ATOM 462 O ILE A 30 8.244 -6.997 -7.733 1.00 0.00 O ATOM 463 CB ILE A 30 7.821 -3.487 -6.861 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.518 -3.874 -6.138 1.00 0.00 C ATOM 465 CG2 ILE A 30 7.628 -2.199 -7.622 1.00 0.00 C ATOM 466 CD1 ILE A 30 5.941 -2.758 -5.288 1.00 0.00 C ATOM 0 H ILE A 30 6.548 -4.303 -8.913 1.00 0.00 H new ATOM 0 HA ILE A 30 9.323 -4.355 -8.135 1.00 0.00 H new ATOM 0 HB ILE A 30 8.588 -3.353 -6.098 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.777 -4.176 -6.878 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.707 -4.741 -5.505 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.286 -1.421 -6.940 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.574 -1.897 -8.072 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.885 -2.347 -8.405 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.024 -3.102 -4.809 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.664 -2.471 -4.524 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.719 -1.897 -5.919 1.00 0.00 H new ATOM 478 N LYS A 31 8.437 -5.877 -5.800 1.00 0.00 N ATOM 479 CA LYS A 31 8.483 -7.039 -4.969 1.00 0.00 C ATOM 480 C LYS A 31 7.838 -6.740 -3.638 1.00 0.00 C ATOM 481 O LYS A 31 7.887 -5.621 -3.136 1.00 0.00 O ATOM 482 CB LYS A 31 9.934 -7.468 -4.790 1.00 0.00 C ATOM 483 CG LYS A 31 10.727 -6.592 -3.832 1.00 0.00 C ATOM 484 CD LYS A 31 12.112 -7.162 -3.573 1.00 0.00 C ATOM 485 CE LYS A 31 12.923 -7.263 -4.855 1.00 0.00 C ATOM 486 NZ LYS A 31 12.871 -8.632 -5.438 1.00 0.00 N ATOM 0 H LYS A 31 8.501 -4.999 -5.284 1.00 0.00 H new ATOM 0 HA LYS A 31 7.932 -7.855 -5.437 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.956 -8.496 -4.428 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.426 -7.462 -5.763 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.817 -5.588 -4.246 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.188 -6.501 -2.889 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.638 -6.530 -2.857 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.021 -8.149 -3.120 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.544 -6.544 -5.582 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.959 -6.994 -4.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.785 -9.107 -5.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.118 -9.179 -4.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.674 -8.568 -6.457 1.00 0.00 H new ATOM 500 N VAL A 32 7.249 -7.766 -3.087 1.00 0.00 N ATOM 501 CA VAL A 32 6.585 -7.714 -1.798 1.00 0.00 C ATOM 502 C VAL A 32 7.280 -6.756 -0.823 1.00 0.00 C ATOM 503 O VAL A 32 6.635 -6.099 -0.006 1.00 0.00 O ATOM 504 CB VAL A 32 6.576 -9.134 -1.196 1.00 0.00 C ATOM 505 CG1 VAL A 32 7.414 -10.080 -2.046 1.00 0.00 C ATOM 506 CG2 VAL A 32 7.085 -9.133 0.229 1.00 0.00 C ATOM 0 H VAL A 32 7.212 -8.686 -3.526 1.00 0.00 H new ATOM 0 HA VAL A 32 5.572 -7.343 -1.952 1.00 0.00 H new ATOM 0 HB VAL A 32 5.543 -9.482 -1.188 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.396 -11.077 -1.606 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.005 -10.121 -3.055 1.00 0.00 H new ATOM 0 HG13 VAL A 32 8.442 -9.719 -2.086 1.00 0.00 H new ATOM 0 HG21 VAL A 32 7.065 -10.149 0.623 1.00 0.00 H new ATOM 0 HG22 VAL A 32 8.107 -8.755 0.250 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.449 -8.494 0.842 1.00 0.00 H new ATOM 516 N THR A 33 8.602 -6.728 -0.899 1.00 0.00 N ATOM 517 CA THR A 33 9.418 -5.900 -0.002 1.00 0.00 C ATOM 518 C THR A 33 9.554 -4.456 -0.486 1.00 0.00 C ATOM 519 O THR A 33 9.813 -3.549 0.310 1.00 0.00 O ATOM 520 CB THR A 33 10.812 -6.518 0.189 1.00 0.00 C ATOM 521 OG1 THR A 33 11.752 -5.954 -0.711 1.00 0.00 O ATOM 522 CG2 THR A 33 10.843 -8.021 0.001 1.00 0.00 C ATOM 0 H THR A 33 9.142 -7.270 -1.574 1.00 0.00 H new ATOM 0 HA THR A 33 8.894 -5.874 0.954 1.00 0.00 H new ATOM 0 HB THR A 33 11.074 -6.293 1.223 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.630 -6.364 -0.566 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.859 -8.386 0.151 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.178 -8.492 0.725 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.514 -8.268 -1.008 1.00 0.00 H new ATOM 530 N GLU A 34 9.344 -4.228 -1.774 1.00 0.00 N ATOM 531 CA GLU A 34 9.420 -2.880 -2.318 1.00 0.00 C ATOM 532 C GLU A 34 8.177 -2.107 -1.913 1.00 0.00 C ATOM 533 O GLU A 34 8.217 -0.901 -1.718 1.00 0.00 O ATOM 534 CB GLU A 34 9.552 -2.922 -3.844 1.00 0.00 C ATOM 535 CG GLU A 34 9.119 -1.638 -4.544 1.00 0.00 C ATOM 536 CD GLU A 34 10.133 -1.157 -5.564 1.00 0.00 C ATOM 537 OE1 GLU A 34 10.698 -2.007 -6.284 1.00 0.00 O ATOM 538 OE2 GLU A 34 10.362 0.068 -5.641 1.00 0.00 O ATOM 0 H GLU A 34 9.121 -4.952 -2.457 1.00 0.00 H new ATOM 0 HA GLU A 34 10.302 -2.380 -1.918 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.590 -3.131 -4.102 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.955 -3.750 -4.227 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.162 -1.804 -5.039 1.00 0.00 H new ATOM 0 HG3 GLU A 34 8.961 -0.858 -3.799 1.00 0.00 H new ATOM 545 N ILE A 35 7.069 -2.820 -1.804 1.00 0.00 N ATOM 546 CA ILE A 35 5.811 -2.214 -1.431 1.00 0.00 C ATOM 547 C ILE A 35 5.919 -1.630 -0.039 1.00 0.00 C ATOM 548 O ILE A 35 5.522 -0.490 0.217 1.00 0.00 O ATOM 549 CB ILE A 35 4.673 -3.256 -1.440 1.00 0.00 C ATOM 550 CG1 ILE A 35 4.648 -4.023 -2.759 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.332 -2.592 -1.189 1.00 0.00 C ATOM 552 CD1 ILE A 35 4.227 -5.465 -2.599 1.00 0.00 C ATOM 0 H ILE A 35 7.020 -3.825 -1.971 1.00 0.00 H new ATOM 0 HA ILE A 35 5.585 -1.431 -2.155 1.00 0.00 H new ATOM 0 HB ILE A 35 4.862 -3.965 -0.634 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.965 -3.526 -3.448 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.639 -3.988 -3.211 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.545 -3.346 -1.200 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.347 -2.097 -0.218 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.139 -1.855 -1.969 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.230 -5.955 -3.573 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.923 -5.976 -1.934 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.224 -5.506 -2.175 1.00 0.00 H new ATOM 564 N ALA A 36 6.452 -2.440 0.860 1.00 0.00 N ATOM 565 CA ALA A 36 6.600 -2.045 2.239 1.00 0.00 C ATOM 566 C ALA A 36 7.617 -0.926 2.433 1.00 0.00 C ATOM 567 O ALA A 36 7.541 -0.185 3.413 1.00 0.00 O ATOM 568 CB ALA A 36 6.968 -3.249 3.094 1.00 0.00 C ATOM 0 H ALA A 36 6.790 -3.380 0.652 1.00 0.00 H new ATOM 0 HA ALA A 36 5.636 -1.649 2.558 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.077 -2.938 4.133 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.182 -4.001 3.021 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.909 -3.672 2.741 1.00 0.00 H new ATOM 574 N LYS A 37 8.581 -0.807 1.525 1.00 0.00 N ATOM 575 CA LYS A 37 9.608 0.224 1.653 1.00 0.00 C ATOM 576 C LYS A 37 9.238 1.495 0.899 1.00 0.00 C ATOM 577 O LYS A 37 9.246 2.600 1.465 1.00 0.00 O ATOM 578 CB LYS A 37 10.950 -0.306 1.145 1.00 0.00 C ATOM 579 CG LYS A 37 11.460 -1.512 1.917 1.00 0.00 C ATOM 580 CD LYS A 37 12.324 -1.094 3.095 1.00 0.00 C ATOM 581 CE LYS A 37 11.532 -1.085 4.392 1.00 0.00 C ATOM 582 NZ LYS A 37 12.328 -0.540 5.526 1.00 0.00 N ATOM 0 H LYS A 37 8.673 -1.403 0.702 1.00 0.00 H new ATOM 0 HA LYS A 37 9.687 0.476 2.711 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.851 -0.574 0.093 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.691 0.491 1.202 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.615 -2.100 2.275 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.037 -2.154 1.251 1.00 0.00 H new ATOM 0 HD2 LYS A 37 13.169 -1.777 3.188 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.735 -0.101 2.912 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.630 -0.488 4.262 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.211 -2.100 4.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.752 -0.551 6.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.176 -1.125 5.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.613 0.437 5.312 1.00 0.00 H new ATOM 596 N LYS A 38 8.900 1.349 -0.378 1.00 0.00 N ATOM 597 CA LYS A 38 8.530 2.489 -1.190 1.00 0.00 C ATOM 598 C LYS A 38 7.138 2.993 -0.826 1.00 0.00 C ATOM 599 O LYS A 38 6.680 4.007 -1.355 1.00 0.00 O ATOM 600 CB LYS A 38 8.622 2.139 -2.675 1.00 0.00 C ATOM 601 CG LYS A 38 7.380 1.471 -3.234 1.00 0.00 C ATOM 602 CD LYS A 38 6.437 2.492 -3.850 1.00 0.00 C ATOM 603 CE LYS A 38 6.365 2.349 -5.364 1.00 0.00 C ATOM 604 NZ LYS A 38 6.013 0.963 -5.787 1.00 0.00 N ATOM 0 H LYS A 38 8.876 0.454 -0.866 1.00 0.00 H new ATOM 0 HA LYS A 38 9.233 3.297 -0.988 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.816 3.050 -3.240 1.00 0.00 H new ATOM 0 HB3 LYS A 38 9.476 1.480 -2.829 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.666 0.736 -3.986 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.866 0.930 -2.440 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.441 2.370 -3.425 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.772 3.497 -3.595 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.624 3.045 -5.757 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.325 2.626 -5.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.636 0.669 -6.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.134 0.314 -4.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.024 0.938 -6.107 1.00 0.00 H new ATOM 618 N GLY A 39 6.484 2.312 0.113 1.00 0.00 N ATOM 619 CA GLY A 39 5.195 2.759 0.552 1.00 0.00 C ATOM 620 C GLY A 39 5.361 3.705 1.721 1.00 0.00 C ATOM 621 O GLY A 39 4.727 4.756 1.796 1.00 0.00 O ATOM 0 H GLY A 39 6.830 1.467 0.568 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.675 3.260 -0.264 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.583 1.906 0.845 1.00 0.00 H new ATOM 625 N GLY A 40 6.245 3.330 2.626 1.00 0.00 N ATOM 626 CA GLY A 40 6.527 4.150 3.784 1.00 0.00 C ATOM 627 C GLY A 40 6.981 5.532 3.384 1.00 0.00 C ATOM 628 O GLY A 40 6.587 6.523 3.998 1.00 0.00 O ATOM 0 H GLY A 40 6.779 2.462 2.580 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.634 4.224 4.405 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.298 3.674 4.390 1.00 0.00 H new ATOM 632 N GLU A 41 7.797 5.605 2.336 1.00 0.00 N ATOM 633 CA GLU A 41 8.274 6.897 1.852 1.00 0.00 C ATOM 634 C GLU A 41 7.090 7.811 1.550 1.00 0.00 C ATOM 635 O GLU A 41 7.066 8.974 1.954 1.00 0.00 O ATOM 636 CB GLU A 41 9.118 6.717 0.592 1.00 0.00 C ATOM 637 CG GLU A 41 8.393 5.964 -0.506 1.00 0.00 C ATOM 638 CD GLU A 41 9.287 5.647 -1.688 1.00 0.00 C ATOM 639 OE1 GLU A 41 10.478 5.340 -1.467 1.00 0.00 O ATOM 640 OE2 GLU A 41 8.798 5.705 -2.836 1.00 0.00 O ATOM 0 H GLU A 41 8.137 4.798 1.813 1.00 0.00 H new ATOM 0 HA GLU A 41 8.891 7.350 2.628 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.415 7.697 0.218 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.033 6.183 0.848 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.992 5.035 -0.100 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.544 6.556 -0.847 1.00 0.00 H new ATOM 647 N MET A 42 6.106 7.269 0.835 1.00 0.00 N ATOM 648 CA MET A 42 4.912 8.014 0.466 1.00 0.00 C ATOM 649 C MET A 42 3.992 8.189 1.661 1.00 0.00 C ATOM 650 O MET A 42 3.352 9.228 1.828 1.00 0.00 O ATOM 651 CB MET A 42 4.154 7.274 -0.633 1.00 0.00 C ATOM 652 CG MET A 42 3.342 6.095 -0.118 1.00 0.00 C ATOM 653 SD MET A 42 2.168 5.485 -1.335 1.00 0.00 S ATOM 654 CE MET A 42 2.866 3.874 -1.639 1.00 0.00 C ATOM 0 H MET A 42 6.117 6.306 0.498 1.00 0.00 H new ATOM 0 HA MET A 42 5.226 8.995 0.109 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.487 7.973 -1.138 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.865 6.918 -1.378 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.018 5.289 0.166 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.805 6.393 0.783 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.325 3.390 -2.452 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.916 3.978 -1.913 1.00 0.00 H new ATOM 0 HE3 MET A 42 2.785 3.266 -0.738 1.00 0.00 H new ATOM 664 N TRP A 43 3.919 7.147 2.477 1.00 0.00 N ATOM 665 CA TRP A 43 3.075 7.147 3.641 1.00 0.00 C ATOM 666 C TRP A 43 3.453 8.273 4.606 1.00 0.00 C ATOM 667 O TRP A 43 2.585 9.007 5.076 1.00 0.00 O ATOM 668 CB TRP A 43 3.164 5.769 4.283 1.00 0.00 C ATOM 669 CG TRP A 43 2.901 5.740 5.736 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.823 5.815 6.714 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.636 5.607 6.362 1.00 0.00 C ATOM 672 NE1 TRP A 43 3.208 5.734 7.945 1.00 0.00 N ATOM 673 CE2 TRP A 43 1.853 5.606 7.746 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.342 5.492 5.876 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.805 5.486 8.655 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.699 5.373 6.773 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.463 5.369 8.151 1.00 0.00 C ATOM 0 H TRP A 43 4.446 6.284 2.342 1.00 0.00 H new ATOM 0 HA TRP A 43 2.040 7.343 3.360 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.454 5.107 3.787 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.159 5.363 4.101 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.886 5.923 6.557 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.678 5.764 8.850 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.153 5.496 4.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 0.986 5.485 9.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.711 5.282 6.406 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.296 5.272 8.831 1.00 0.00 H new ATOM 688 N LYS A 44 4.743 8.409 4.903 1.00 0.00 N ATOM 689 CA LYS A 44 5.219 9.455 5.814 1.00 0.00 C ATOM 690 C LYS A 44 4.486 10.780 5.581 1.00 0.00 C ATOM 691 O LYS A 44 3.944 11.371 6.515 1.00 0.00 O ATOM 692 CB LYS A 44 6.727 9.655 5.644 1.00 0.00 C ATOM 693 CG LYS A 44 7.547 9.110 6.802 1.00 0.00 C ATOM 694 CD LYS A 44 7.256 7.638 7.047 1.00 0.00 C ATOM 695 CE LYS A 44 8.440 6.937 7.693 1.00 0.00 C ATOM 696 NZ LYS A 44 9.555 6.726 6.728 1.00 0.00 N ATOM 0 H LYS A 44 5.479 7.810 4.528 1.00 0.00 H new ATOM 0 HA LYS A 44 5.009 9.130 6.833 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.048 9.170 4.722 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.934 10.719 5.532 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.608 9.242 6.591 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.328 9.680 7.705 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.380 7.541 7.688 1.00 0.00 H new ATOM 0 HD3 LYS A 44 7.015 7.151 6.102 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.797 7.529 8.536 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.119 5.975 8.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 10.218 6.022 7.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 9.172 6.383 5.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 10.055 7.625 6.574 1.00 0.00 H new ATOM 710 N GLU A 45 4.467 11.234 4.330 1.00 0.00 N ATOM 711 CA GLU A 45 3.792 12.482 3.976 1.00 0.00 C ATOM 712 C GLU A 45 2.454 12.191 3.303 1.00 0.00 C ATOM 713 O GLU A 45 2.180 12.662 2.199 1.00 0.00 O ATOM 714 CB GLU A 45 4.676 13.320 3.051 1.00 0.00 C ATOM 715 CG GLU A 45 5.923 13.865 3.728 1.00 0.00 C ATOM 716 CD GLU A 45 5.786 15.324 4.114 1.00 0.00 C ATOM 717 OE1 GLU A 45 4.711 15.706 4.624 1.00 0.00 O ATOM 718 OE2 GLU A 45 6.753 16.087 3.908 1.00 0.00 O ATOM 0 H GLU A 45 4.911 10.758 3.545 1.00 0.00 H new ATOM 0 HA GLU A 45 3.607 13.046 4.890 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.973 12.711 2.197 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.091 14.153 2.661 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.135 13.275 4.620 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.776 13.748 3.059 1.00 0.00 H new ATOM 725 N LEU A 46 1.634 11.391 3.974 1.00 0.00 N ATOM 726 CA LEU A 46 0.329 10.999 3.452 1.00 0.00 C ATOM 727 C LEU A 46 -0.810 11.705 4.204 1.00 0.00 C ATOM 728 O LEU A 46 -0.807 11.768 5.433 1.00 0.00 O ATOM 729 CB LEU A 46 0.205 9.472 3.566 1.00 0.00 C ATOM 730 CG LEU A 46 -1.198 8.890 3.426 1.00 0.00 C ATOM 731 CD1 LEU A 46 -1.559 8.706 1.960 1.00 0.00 C ATOM 732 CD2 LEU A 46 -1.293 7.567 4.173 1.00 0.00 C ATOM 0 H LEU A 46 1.852 10.998 4.889 1.00 0.00 H new ATOM 0 HA LEU A 46 0.247 11.300 2.408 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.839 9.020 2.803 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.605 9.169 4.533 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.910 9.589 3.864 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.563 8.290 1.882 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.525 9.670 1.453 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.847 8.026 1.493 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.299 7.160 4.066 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.571 6.863 3.759 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.077 7.729 5.229 1.00 0.00 H new ATOM 744 N LYS A 47 -1.796 12.211 3.453 1.00 0.00 N ATOM 745 CA LYS A 47 -2.959 12.885 4.045 1.00 0.00 C ATOM 746 C LYS A 47 -4.108 11.909 4.204 1.00 0.00 C ATOM 747 O LYS A 47 -5.127 12.219 4.819 1.00 0.00 O ATOM 748 CB LYS A 47 -3.386 14.086 3.198 1.00 0.00 C ATOM 749 CG LYS A 47 -4.207 15.110 3.965 1.00 0.00 C ATOM 750 CD LYS A 47 -3.328 16.198 4.559 1.00 0.00 C ATOM 751 CE LYS A 47 -3.970 16.825 5.785 1.00 0.00 C ATOM 752 NZ LYS A 47 -2.955 17.241 6.793 1.00 0.00 N ATOM 0 H LYS A 47 -1.812 12.167 2.434 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.675 13.253 5.031 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.496 14.572 2.797 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.966 13.731 2.346 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.944 15.559 3.299 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.759 14.612 4.762 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.359 15.778 4.829 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -3.144 16.968 3.810 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.558 17.692 5.483 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.660 16.113 6.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.434 17.664 7.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.410 16.410 7.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.312 17.940 6.370 1.00 0.00 H new ATOM 766 N ASP A 48 -3.884 10.701 3.730 1.00 0.00 N ATOM 767 CA ASP A 48 -4.832 9.630 3.899 1.00 0.00 C ATOM 768 C ASP A 48 -4.379 8.836 5.122 1.00 0.00 C ATOM 769 O ASP A 48 -5.002 7.854 5.519 1.00 0.00 O ATOM 770 CB ASP A 48 -4.873 8.741 2.654 1.00 0.00 C ATOM 771 CG ASP A 48 -6.270 8.246 2.339 1.00 0.00 C ATOM 772 OD1 ASP A 48 -7.239 8.978 2.632 1.00 0.00 O ATOM 773 OD2 ASP A 48 -6.398 7.128 1.800 1.00 0.00 O ATOM 0 H ASP A 48 -3.041 10.439 3.219 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.841 10.018 4.040 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.488 9.299 1.800 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.213 7.886 2.800 1.00 0.00 H new ATOM 778 N LYS A 49 -3.265 9.309 5.708 1.00 0.00 N ATOM 779 CA LYS A 49 -2.662 8.709 6.885 1.00 0.00 C ATOM 780 C LYS A 49 -3.352 9.188 8.144 1.00 0.00 C ATOM 781 O LYS A 49 -3.405 8.476 9.139 1.00 0.00 O ATOM 782 CB LYS A 49 -1.182 9.073 6.968 1.00 0.00 C ATOM 783 CG LYS A 49 -0.410 8.221 7.955 1.00 0.00 C ATOM 784 CD LYS A 49 0.440 9.072 8.883 1.00 0.00 C ATOM 785 CE LYS A 49 1.772 9.427 8.244 1.00 0.00 C ATOM 786 NZ LYS A 49 2.825 9.690 9.264 1.00 0.00 N ATOM 0 H LYS A 49 -2.762 10.127 5.365 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.772 7.628 6.800 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.733 8.969 5.980 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.088 10.121 7.252 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.106 7.624 8.544 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.229 7.524 7.413 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.098 9.985 9.137 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.614 8.534 9.815 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.091 8.612 7.594 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.649 10.308 7.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.718 9.929 8.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.532 10.484 9.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.961 8.841 9.849 1.00 0.00 H new ATOM 800 N SER A 50 -3.937 10.374 8.086 1.00 0.00 N ATOM 801 CA SER A 50 -4.670 10.882 9.225 1.00 0.00 C ATOM 802 C SER A 50 -5.942 10.068 9.342 1.00 0.00 C ATOM 803 O SER A 50 -6.492 9.881 10.428 1.00 0.00 O ATOM 804 CB SER A 50 -4.994 12.368 9.050 1.00 0.00 C ATOM 805 OG SER A 50 -4.918 13.055 10.287 1.00 0.00 O ATOM 0 H SER A 50 -3.918 10.991 7.274 1.00 0.00 H new ATOM 0 HA SER A 50 -4.071 10.792 10.131 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.298 12.814 8.339 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.994 12.479 8.630 1.00 0.00 H new ATOM 0 HG SER A 50 -5.127 14.002 10.148 1.00 0.00 H new ATOM 811 N LYS A 51 -6.392 9.579 8.190 1.00 0.00 N ATOM 812 CA LYS A 51 -7.601 8.764 8.125 1.00 0.00 C ATOM 813 C LYS A 51 -7.272 7.268 8.151 1.00 0.00 C ATOM 814 O LYS A 51 -8.098 6.453 8.566 1.00 0.00 O ATOM 815 CB LYS A 51 -8.424 9.113 6.878 1.00 0.00 C ATOM 816 CG LYS A 51 -7.850 8.576 5.575 1.00 0.00 C ATOM 817 CD LYS A 51 -8.953 8.160 4.614 1.00 0.00 C ATOM 818 CE LYS A 51 -8.614 6.859 3.904 1.00 0.00 C ATOM 819 NZ LYS A 51 -9.150 6.830 2.515 1.00 0.00 N ATOM 0 H LYS A 51 -5.938 9.733 7.290 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.197 8.988 9.009 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.434 8.723 7.004 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.507 10.197 6.804 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.227 9.339 5.108 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.206 7.722 5.784 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.889 8.044 5.161 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.111 8.947 3.877 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.532 6.730 3.879 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.022 6.020 4.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.742 5.984 2.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.723 7.681 2.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -8.360 6.804 1.839 1.00 0.00 H new ATOM 833 N TRP A 52 -6.067 6.908 7.711 1.00 0.00 N ATOM 834 CA TRP A 52 -5.647 5.504 7.696 1.00 0.00 C ATOM 835 C TRP A 52 -4.912 5.136 8.980 1.00 0.00 C ATOM 836 O TRP A 52 -5.147 4.075 9.564 1.00 0.00 O ATOM 837 CB TRP A 52 -4.742 5.216 6.496 1.00 0.00 C ATOM 838 CG TRP A 52 -5.492 4.872 5.243 1.00 0.00 C ATOM 839 CD1 TRP A 52 -5.408 5.512 4.042 1.00 0.00 C ATOM 840 CD2 TRP A 52 -6.432 3.803 5.064 1.00 0.00 C ATOM 841 NE1 TRP A 52 -6.238 4.911 3.127 1.00 0.00 N ATOM 842 CE2 TRP A 52 -6.877 3.860 3.730 1.00 0.00 C ATOM 843 CE3 TRP A 52 -6.941 2.804 5.901 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -7.804 2.957 3.214 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -7.860 1.909 5.388 1.00 0.00 C ATOM 846 CH2 TRP A 52 -8.283 1.991 4.055 1.00 0.00 C ATOM 0 H TRP A 52 -5.367 7.563 7.362 1.00 0.00 H new ATOM 0 HA TRP A 52 -6.550 4.898 7.618 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.117 6.088 6.306 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.073 4.392 6.746 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -4.780 6.367 3.839 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -6.359 5.200 2.156 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -6.621 2.734 6.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -8.132 3.018 2.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -8.259 1.133 6.025 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -9.003 1.276 3.684 1.00 0.00 H new ATOM 857 N GLU A 53 -4.046 6.030 9.445 1.00 0.00 N ATOM 858 CA GLU A 53 -3.320 5.782 10.680 1.00 0.00 C ATOM 859 C GLU A 53 -4.311 5.573 11.807 1.00 0.00 C ATOM 860 O GLU A 53 -4.038 4.864 12.776 1.00 0.00 O ATOM 861 CB GLU A 53 -2.372 6.943 11.011 1.00 0.00 C ATOM 862 CG GLU A 53 -3.011 8.062 11.823 1.00 0.00 C ATOM 863 CD GLU A 53 -2.691 7.965 13.301 1.00 0.00 C ATOM 864 OE1 GLU A 53 -2.414 6.843 13.777 1.00 0.00 O ATOM 865 OE2 GLU A 53 -2.714 9.011 13.984 1.00 0.00 O ATOM 0 H GLU A 53 -3.833 6.919 8.992 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.712 4.886 10.555 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.517 6.552 11.563 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.988 7.359 10.080 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.667 9.024 11.443 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.092 8.033 11.686 1.00 0.00 H new ATOM 872 N ASP A 54 -5.473 6.197 11.661 1.00 0.00 N ATOM 873 CA ASP A 54 -6.510 6.077 12.654 1.00 0.00 C ATOM 874 C ASP A 54 -7.092 4.684 12.635 1.00 0.00 C ATOM 875 O ASP A 54 -7.555 4.196 13.655 1.00 0.00 O ATOM 876 CB ASP A 54 -7.603 7.127 12.442 1.00 0.00 C ATOM 877 CG ASP A 54 -8.506 7.273 13.650 1.00 0.00 C ATOM 878 OD1 ASP A 54 -9.040 6.246 14.119 1.00 0.00 O ATOM 879 OD2 ASP A 54 -8.681 8.415 14.127 1.00 0.00 O ATOM 0 H ASP A 54 -5.712 6.787 10.864 1.00 0.00 H new ATOM 0 HA ASP A 54 -6.067 6.256 13.634 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.141 8.089 12.219 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -8.203 6.853 11.574 1.00 0.00 H new ATOM 884 N ALA A 55 -7.030 4.024 11.486 1.00 0.00 N ATOM 885 CA ALA A 55 -7.517 2.662 11.399 1.00 0.00 C ATOM 886 C ALA A 55 -6.673 1.805 12.331 1.00 0.00 C ATOM 887 O ALA A 55 -7.177 0.927 13.027 1.00 0.00 O ATOM 888 CB ALA A 55 -7.456 2.154 9.967 1.00 0.00 C ATOM 0 H ALA A 55 -6.654 4.405 10.618 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.563 2.614 11.701 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -7.827 1.130 9.928 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.073 2.788 9.330 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -6.425 2.180 9.615 1.00 0.00 H new ATOM 894 N ALA A 56 -5.371 2.087 12.330 1.00 0.00 N ATOM 895 CA ALA A 56 -4.412 1.370 13.175 1.00 0.00 C ATOM 896 C ALA A 56 -4.756 1.505 14.654 1.00 0.00 C ATOM 897 O ALA A 56 -4.715 0.529 15.402 1.00 0.00 O ATOM 898 CB ALA A 56 -3.010 1.904 12.941 1.00 0.00 C ATOM 0 H ALA A 56 -4.952 2.813 11.749 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.461 0.316 12.903 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.305 1.365 13.574 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -2.738 1.766 11.895 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.979 2.966 13.187 1.00 0.00 H new ATOM 904 N ALA A 57 -5.084 2.726 15.071 1.00 0.00 N ATOM 905 CA ALA A 57 -5.423 2.989 16.467 1.00 0.00 C ATOM 906 C ALA A 57 -6.859 2.581 16.780 1.00 0.00 C ATOM 907 O ALA A 57 -7.207 2.343 17.936 1.00 0.00 O ATOM 908 CB ALA A 57 -5.210 4.460 16.790 1.00 0.00 C ATOM 0 H ALA A 57 -5.122 3.545 14.465 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.763 2.387 17.091 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.466 4.644 17.833 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -4.166 4.722 16.621 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.846 5.069 16.148 1.00 0.00 H new ATOM 914 N LYS A 58 -7.687 2.505 15.746 1.00 0.00 N ATOM 915 CA LYS A 58 -9.083 2.128 15.913 1.00 0.00 C ATOM 916 C LYS A 58 -9.229 0.615 15.866 1.00 0.00 C ATOM 917 O LYS A 58 -9.960 0.026 16.661 1.00 0.00 O ATOM 918 CB LYS A 58 -9.953 2.798 14.836 1.00 0.00 C ATOM 919 CG LYS A 58 -10.268 1.914 13.635 1.00 0.00 C ATOM 920 CD LYS A 58 -11.195 2.614 12.651 1.00 0.00 C ATOM 921 CE LYS A 58 -10.622 3.942 12.178 1.00 0.00 C ATOM 922 NZ LYS A 58 -10.567 4.024 10.692 1.00 0.00 N ATOM 0 H LYS A 58 -7.415 2.700 14.782 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.426 2.474 16.888 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.890 3.117 15.292 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.446 3.697 14.486 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.341 1.641 13.131 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -10.731 0.988 13.976 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.368 1.966 11.791 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -12.163 2.784 13.122 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -11.231 4.759 12.565 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -9.620 4.071 12.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -9.992 4.843 10.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -10.141 3.155 10.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.530 4.131 10.314 1.00 0.00 H new ATOM 936 N ASP A 59 -8.515 -0.013 14.937 1.00 0.00 N ATOM 937 CA ASP A 59 -8.559 -1.455 14.807 1.00 0.00 C ATOM 938 C ASP A 59 -7.846 -2.088 15.984 1.00 0.00 C ATOM 939 O ASP A 59 -8.185 -3.183 16.404 1.00 0.00 O ATOM 940 CB ASP A 59 -7.922 -1.903 13.491 1.00 0.00 C ATOM 941 CG ASP A 59 -8.418 -3.264 13.040 1.00 0.00 C ATOM 942 OD1 ASP A 59 -9.573 -3.611 13.365 1.00 0.00 O ATOM 943 OD2 ASP A 59 -7.652 -3.981 12.364 1.00 0.00 O ATOM 0 H ASP A 59 -7.904 0.456 14.269 1.00 0.00 H new ATOM 0 HA ASP A 59 -9.600 -1.778 14.800 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.138 -1.166 12.717 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -6.839 -1.935 13.608 1.00 0.00 H new ATOM 948 N LYS A 60 -6.865 -1.382 16.530 1.00 0.00 N ATOM 949 CA LYS A 60 -6.137 -1.882 17.679 1.00 0.00 C ATOM 950 C LYS A 60 -7.082 -1.974 18.865 1.00 0.00 C ATOM 951 O LYS A 60 -6.913 -2.806 19.757 1.00 0.00 O ATOM 952 CB LYS A 60 -4.946 -0.966 18.002 1.00 0.00 C ATOM 953 CG LYS A 60 -4.708 -0.741 19.492 1.00 0.00 C ATOM 954 CD LYS A 60 -5.538 0.418 20.018 1.00 0.00 C ATOM 955 CE LYS A 60 -4.755 1.721 19.992 1.00 0.00 C ATOM 956 NZ LYS A 60 -5.075 2.586 21.161 1.00 0.00 N ATOM 0 H LYS A 60 -6.560 -0.468 16.196 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.743 -2.874 17.456 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -4.045 -1.394 17.563 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -5.106 -0.000 17.522 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.957 -1.648 20.043 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -3.651 -0.542 19.667 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -6.441 0.523 19.416 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -5.858 0.205 21.038 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -3.687 1.502 19.984 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -4.977 2.259 19.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -4.520 3.464 21.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -6.089 2.816 21.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -4.839 2.083 22.040 1.00 0.00 H new ATOM 970 N GLN A 61 -8.063 -1.084 18.873 1.00 0.00 N ATOM 971 CA GLN A 61 -9.021 -1.024 19.953 1.00 0.00 C ATOM 972 C GLN A 61 -10.270 -1.852 19.694 1.00 0.00 C ATOM 973 O GLN A 61 -10.907 -2.341 20.626 1.00 0.00 O ATOM 974 CB GLN A 61 -9.405 0.414 20.240 1.00 0.00 C ATOM 975 CG GLN A 61 -8.968 0.840 21.616 1.00 0.00 C ATOM 976 CD GLN A 61 -10.133 1.177 22.524 1.00 0.00 C ATOM 977 OE1 GLN A 61 -10.825 2.175 22.324 1.00 0.00 O ATOM 978 NE2 GLN A 61 -10.352 0.340 23.530 1.00 0.00 N ATOM 0 H GLN A 61 -8.212 -0.393 18.138 1.00 0.00 H new ATOM 0 HA GLN A 61 -8.529 -1.458 20.824 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -8.952 1.068 19.495 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -10.485 0.528 20.149 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -8.380 0.042 22.069 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -8.315 1.709 21.532 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -9.751 -0.475 23.656 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -11.121 0.511 24.178 1.00 0.00 H new ATOM 987 N ARG A 62 -10.609 -2.034 18.444 1.00 0.00 N ATOM 988 CA ARG A 62 -11.774 -2.826 18.112 1.00 0.00 C ATOM 989 C ARG A 62 -11.400 -4.296 17.992 1.00 0.00 C ATOM 990 O ARG A 62 -12.230 -5.187 18.169 1.00 0.00 O ATOM 991 CB ARG A 62 -12.378 -2.357 16.802 1.00 0.00 C ATOM 992 CG ARG A 62 -12.695 -3.514 15.877 1.00 0.00 C ATOM 993 CD ARG A 62 -13.221 -3.041 14.534 1.00 0.00 C ATOM 994 NE ARG A 62 -12.146 -2.543 13.680 1.00 0.00 N ATOM 995 CZ ARG A 62 -12.334 -2.074 12.449 1.00 0.00 C ATOM 996 NH1 ARG A 62 -13.552 -2.039 11.923 1.00 0.00 N ATOM 997 NH2 ARG A 62 -11.300 -1.641 11.740 1.00 0.00 N ATOM 0 H ARG A 62 -10.104 -1.651 17.644 1.00 0.00 H new ATOM 0 HA ARG A 62 -12.505 -2.703 18.911 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -13.289 -1.794 17.004 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.686 -1.676 16.307 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -11.797 -4.112 15.724 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.434 -4.163 16.348 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -13.733 -3.863 14.033 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -13.958 -2.253 14.688 1.00 0.00 H new ATOM 0 HE ARG A 62 -11.195 -2.555 14.049 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -14.350 -2.373 12.463 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -13.690 -1.678 10.979 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -10.361 -1.668 12.138 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -11.443 -1.281 10.796 1.00 0.00 H new ATOM 1011 N TYR A 63 -10.144 -4.520 17.668 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.609 -5.856 17.485 1.00 0.00 C ATOM 1013 C TYR A 63 -9.253 -6.432 18.826 1.00 0.00 C ATOM 1014 O TYR A 63 -9.629 -7.551 19.153 1.00 0.00 O ATOM 1015 CB TYR A 63 -8.387 -5.795 16.573 1.00 0.00 C ATOM 1016 CG TYR A 63 -7.796 -7.138 16.221 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -7.090 -7.874 17.160 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -7.938 -7.663 14.943 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -6.541 -9.099 16.836 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -7.393 -8.888 14.613 1.00 0.00 C ATOM 1021 CZ TYR A 63 -6.695 -9.602 15.562 1.00 0.00 C ATOM 1022 OH TYR A 63 -6.149 -10.822 15.237 1.00 0.00 O ATOM 0 H TYR A 63 -9.460 -3.777 17.523 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.354 -6.499 17.016 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -8.663 -5.282 15.652 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -7.619 -5.191 17.056 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -6.968 -7.484 18.160 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -8.483 -7.105 14.196 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -5.993 -9.661 17.578 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -7.513 -9.284 13.616 1.00 0.00 H new ATOM 0 HH TYR A 63 -6.349 -11.031 14.301 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.531 -5.657 19.610 1.00 0.00 N ATOM 1033 CA HIS A 64 -8.152 -6.113 20.912 1.00 0.00 C ATOM 1034 C HIS A 64 -9.386 -6.167 21.821 1.00 0.00 C ATOM 1035 O HIS A 64 -9.436 -6.947 22.763 1.00 0.00 O ATOM 1036 CB HIS A 64 -7.075 -5.191 21.489 1.00 0.00 C ATOM 1037 CG HIS A 64 -7.637 -3.998 22.162 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -8.724 -3.341 21.672 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -7.280 -3.356 23.291 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -9.026 -2.342 22.462 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -8.166 -2.322 23.462 1.00 0.00 N ATOM 0 H HIS A 64 -8.204 -4.723 19.364 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.737 -7.118 20.844 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.468 -5.751 22.200 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.411 -4.870 20.687 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -6.453 -3.607 23.939 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -9.843 -1.650 22.319 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -8.160 -1.652 24.231 1.00 0.00 H new