USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=13 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= -1.27 K(o=-13,f=-11) USER MOD Set 1.2: A 64 HIS : no HE2:sc= -11.3! C(o=-13!,f=-14!) USER MOD Single : A 9 THR OG1 : rot -142:sc= -2.46 USER MOD Single : A 10 THR OG1 : rot 173:sc= -1.3 USER MOD Single : A 13 MET CE :methyl -161:sc= -1.91 (180deg=-2.79!) USER MOD Single : A 17 ASN : amide:sc= -0.892 K(o=-0.89,f=-1.4) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.928 USER MOD Single : A 24 LYS NZ :NH3+ 147:sc= -0.487 (180deg=-1.9!) USER MOD Single : A 27 ASN : amide:sc= -4.11! K(o=-4.1!,f=-2.7) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 85:sc= -3.66 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 146:sc= 0.266 (180deg=-0.0126) USER MOD Single : A 42 MET CE :methyl 155:sc= -4.48! (180deg=-6.07!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -164:sc= -0.0526 (180deg=-0.214) 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 -5.832 -6.364 14.115 1.00 0.00 N ATOM 108 CA ALA A 8 -5.905 -5.071 13.453 1.00 0.00 C ATOM 109 C ALA A 8 -4.646 -4.770 12.643 1.00 0.00 C ATOM 110 O ALA A 8 -3.648 -5.485 12.730 1.00 0.00 O ATOM 111 CB ALA A 8 -6.175 -3.986 14.479 1.00 0.00 C ATOM 0 HA ALA A 8 -6.730 -5.098 12.741 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.229 -3.019 13.980 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.121 -4.188 14.982 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.369 -3.971 15.213 1.00 0.00 H new ATOM 117 N THR A 9 -4.725 -3.723 11.828 1.00 0.00 N ATOM 118 CA THR A 9 -3.623 -3.323 10.954 1.00 0.00 C ATOM 119 C THR A 9 -2.945 -2.044 11.415 1.00 0.00 C ATOM 120 O THR A 9 -3.615 -1.062 11.685 1.00 0.00 O ATOM 121 CB THR A 9 -4.175 -3.069 9.558 1.00 0.00 C ATOM 122 OG1 THR A 9 -5.461 -2.483 9.635 1.00 0.00 O ATOM 123 CG2 THR A 9 -4.296 -4.305 8.723 1.00 0.00 C ATOM 0 H THR A 9 -5.551 -3.129 11.753 1.00 0.00 H new ATOM 0 HA THR A 9 -2.889 -4.129 10.971 1.00 0.00 H new ATOM 0 HB THR A 9 -3.454 -2.404 9.083 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.029 -2.846 8.924 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.696 -4.044 7.743 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.313 -4.761 8.604 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.967 -5.011 9.213 1.00 0.00 H new ATOM 131 N THR A 10 -1.616 -2.045 11.465 1.00 0.00 N ATOM 132 CA THR A 10 -0.868 -0.857 11.851 1.00 0.00 C ATOM 133 C THR A 10 -1.136 0.246 10.855 1.00 0.00 C ATOM 134 O THR A 10 -1.451 -0.021 9.695 1.00 0.00 O ATOM 135 CB THR A 10 0.633 -1.159 11.915 1.00 0.00 C ATOM 136 OG1 THR A 10 0.899 -2.489 11.506 1.00 0.00 O ATOM 137 CG2 THR A 10 1.219 -0.978 13.299 1.00 0.00 C ATOM 0 H THR A 10 -1.037 -2.855 11.243 1.00 0.00 H new ATOM 0 HA THR A 10 -1.192 -0.540 12.842 1.00 0.00 H new ATOM 0 HB THR A 10 1.100 -0.441 11.241 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.868 -2.625 11.446 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.284 -1.207 13.276 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.077 0.053 13.622 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.718 -1.649 13.997 1.00 0.00 H new ATOM 145 N ALA A 11 -1.008 1.485 11.303 1.00 0.00 N ATOM 146 CA ALA A 11 -1.229 2.625 10.434 1.00 0.00 C ATOM 147 C ALA A 11 -0.562 2.365 9.098 1.00 0.00 C ATOM 148 O ALA A 11 -1.123 2.626 8.035 1.00 0.00 O ATOM 149 CB ALA A 11 -0.677 3.890 11.073 1.00 0.00 C ATOM 0 H ALA A 11 -0.753 1.724 12.261 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.299 2.766 10.280 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.850 4.738 10.410 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.179 4.066 12.025 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.393 3.774 11.243 1.00 0.00 H new ATOM 155 N PHE A 12 0.659 1.853 9.178 1.00 0.00 N ATOM 156 CA PHE A 12 1.460 1.554 7.998 1.00 0.00 C ATOM 157 C PHE A 12 0.917 0.364 7.219 1.00 0.00 C ATOM 158 O PHE A 12 1.067 0.286 6.003 1.00 0.00 O ATOM 159 CB PHE A 12 2.891 1.246 8.435 1.00 0.00 C ATOM 160 CG PHE A 12 3.936 1.460 7.366 1.00 0.00 C ATOM 161 CD1 PHE A 12 3.643 2.145 6.194 1.00 0.00 C ATOM 162 CD2 PHE A 12 5.218 0.967 7.541 1.00 0.00 C ATOM 163 CE1 PHE A 12 4.610 2.330 5.225 1.00 0.00 C ATOM 164 CE2 PHE A 12 6.188 1.151 6.573 1.00 0.00 C ATOM 165 CZ PHE A 12 5.882 1.833 5.415 1.00 0.00 C ATOM 0 H PHE A 12 1.121 1.634 10.060 1.00 0.00 H new ATOM 0 HA PHE A 12 1.426 2.425 7.344 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.136 1.870 9.294 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.939 0.210 8.769 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.649 2.537 6.039 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.464 0.431 8.446 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.369 2.864 4.318 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.184 0.761 6.724 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.638 1.978 4.657 1.00 0.00 H new ATOM 175 N MET A 13 0.321 -0.578 7.929 1.00 0.00 N ATOM 176 CA MET A 13 -0.201 -1.766 7.296 1.00 0.00 C ATOM 177 C MET A 13 -1.530 -1.474 6.641 1.00 0.00 C ATOM 178 O MET A 13 -1.678 -1.621 5.429 1.00 0.00 O ATOM 179 CB MET A 13 -0.353 -2.895 8.317 1.00 0.00 C ATOM 180 CG MET A 13 0.974 -3.459 8.806 1.00 0.00 C ATOM 181 SD MET A 13 2.048 -4.003 7.461 1.00 0.00 S ATOM 182 CE MET A 13 0.850 -4.665 6.305 1.00 0.00 C ATOM 0 H MET A 13 0.189 -0.540 8.940 1.00 0.00 H new ATOM 0 HA MET A 13 0.505 -2.084 6.528 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.918 -2.526 9.173 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.938 -3.700 7.872 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.491 -2.699 9.392 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.782 -4.300 9.473 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.352 -5.328 5.600 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.089 -5.224 6.850 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.379 -3.847 5.761 1.00 0.00 H new ATOM 192 N LEU A 14 -2.510 -1.104 7.447 1.00 0.00 N ATOM 193 CA LEU A 14 -3.840 -0.845 6.942 1.00 0.00 C ATOM 194 C LEU A 14 -3.840 0.071 5.722 1.00 0.00 C ATOM 195 O LEU A 14 -4.686 -0.074 4.839 1.00 0.00 O ATOM 196 CB LEU A 14 -4.757 -0.375 8.101 1.00 0.00 C ATOM 197 CG LEU A 14 -5.230 1.096 8.209 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.724 1.693 9.498 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.816 1.990 7.062 1.00 0.00 C ATOM 0 H LEU A 14 -2.406 -0.977 8.454 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.262 -1.775 6.561 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.653 -0.995 8.068 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.240 -0.611 9.031 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.319 1.051 8.177 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.056 2.728 9.575 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.115 1.123 10.341 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.635 1.660 9.511 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.195 2.998 7.231 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.728 2.018 6.997 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.226 1.600 6.130 1.00 0.00 H new ATOM 211 N TRP A 15 -2.888 0.999 5.651 1.00 0.00 N ATOM 212 CA TRP A 15 -2.814 1.898 4.507 1.00 0.00 C ATOM 213 C TRP A 15 -2.040 1.220 3.405 1.00 0.00 C ATOM 214 O TRP A 15 -2.420 1.270 2.237 1.00 0.00 O ATOM 215 CB TRP A 15 -2.157 3.235 4.868 1.00 0.00 C ATOM 216 CG TRP A 15 -1.311 3.796 3.759 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.656 4.760 2.853 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.026 3.410 3.439 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.606 4.994 1.990 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.440 4.173 2.331 1.00 0.00 C ATOM 221 CE3 TRP A 15 0.916 2.488 3.987 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.717 4.026 1.771 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.162 2.357 3.422 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.540 3.116 2.340 1.00 0.00 C ATOM 0 H TRP A 15 -2.170 1.145 6.360 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.829 2.120 4.177 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.933 3.956 5.125 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.539 3.101 5.756 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.610 5.264 2.818 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.607 5.667 1.224 1.00 0.00 H new ATOM 0 HE3 TRP A 15 0.632 1.888 4.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.030 4.614 0.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 2.858 1.643 3.837 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.530 2.981 1.930 1.00 0.00 H new ATOM 235 N LEU A 16 -0.967 0.546 3.792 1.00 0.00 N ATOM 236 CA LEU A 16 -0.172 -0.177 2.830 1.00 0.00 C ATOM 237 C LEU A 16 -0.989 -1.317 2.279 1.00 0.00 C ATOM 238 O LEU A 16 -0.653 -1.899 1.276 1.00 0.00 O ATOM 239 CB LEU A 16 1.105 -0.738 3.437 1.00 0.00 C ATOM 240 CG LEU A 16 1.994 -1.451 2.421 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.514 -0.456 1.405 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.145 -2.163 3.114 1.00 0.00 C ATOM 0 H LEU A 16 -0.636 0.489 4.755 1.00 0.00 H new ATOM 0 HA LEU A 16 0.113 0.523 2.044 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.669 0.075 3.895 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.845 -1.435 4.234 1.00 0.00 H new ATOM 0 HG LEU A 16 1.399 -2.204 1.904 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.148 -0.971 0.683 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.674 0.007 0.886 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.095 0.313 1.914 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.764 -2.664 2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.748 -1.436 3.658 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.749 -2.901 3.812 1.00 0.00 H new ATOM 254 N ASN A 17 -2.078 -1.626 2.941 1.00 0.00 N ATOM 255 CA ASN A 17 -2.952 -2.685 2.521 1.00 0.00 C ATOM 256 C ASN A 17 -3.724 -2.253 1.279 1.00 0.00 C ATOM 257 O ASN A 17 -3.654 -2.866 0.184 1.00 0.00 O ATOM 258 CB ASN A 17 -3.927 -2.947 3.684 1.00 0.00 C ATOM 259 CG ASN A 17 -4.100 -4.412 4.009 1.00 0.00 C ATOM 260 OD1 ASN A 17 -3.874 -5.284 3.170 1.00 0.00 O ATOM 261 ND2 ASN A 17 -4.508 -4.685 5.244 1.00 0.00 N ATOM 0 H ASN A 17 -2.380 -1.146 3.789 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.390 -3.586 2.274 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.569 -2.426 4.572 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.899 -2.521 3.435 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.647 -5.653 5.533 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.682 -3.926 5.903 1.00 0.00 H new ATOM 268 N ASP A 18 -4.365 -1.108 1.451 1.00 0.00 N ATOM 269 CA ASP A 18 -5.120 -0.484 0.400 1.00 0.00 C ATOM 270 C ASP A 18 -4.199 0.080 -0.652 1.00 0.00 C ATOM 271 O ASP A 18 -4.576 0.195 -1.818 1.00 0.00 O ATOM 272 CB ASP A 18 -6.014 0.621 0.965 1.00 0.00 C ATOM 273 CG ASP A 18 -7.352 0.701 0.257 1.00 0.00 C ATOM 274 OD1 ASP A 18 -8.203 -0.183 0.493 1.00 0.00 O ATOM 275 OD2 ASP A 18 -7.549 1.648 -0.534 1.00 0.00 O ATOM 0 H ASP A 18 -4.370 -0.591 2.330 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.752 -1.242 -0.062 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.179 0.443 2.028 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.502 1.579 0.877 1.00 0.00 H new ATOM 280 N THR A 19 -2.992 0.449 -0.248 1.00 0.00 N ATOM 281 CA THR A 19 -2.035 1.015 -1.165 1.00 0.00 C ATOM 282 C THR A 19 -0.984 0.005 -1.599 1.00 0.00 C ATOM 283 O THR A 19 -0.401 0.170 -2.657 1.00 0.00 O ATOM 284 CB THR A 19 -1.384 2.216 -0.507 1.00 0.00 C ATOM 285 OG1 THR A 19 -1.712 3.411 -1.193 1.00 0.00 O ATOM 286 CG2 THR A 19 0.120 2.135 -0.408 1.00 0.00 C ATOM 0 H THR A 19 -2.659 0.363 0.712 1.00 0.00 H new ATOM 0 HA THR A 19 -2.561 1.320 -2.070 1.00 0.00 H new ATOM 0 HB THR A 19 -1.783 2.218 0.507 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.282 4.172 -0.749 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.502 3.034 0.075 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.399 1.261 0.180 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.546 2.051 -1.408 1.00 0.00 H new ATOM 294 N ARG A 20 -0.742 -1.050 -0.811 1.00 0.00 N ATOM 295 CA ARG A 20 0.244 -2.053 -1.223 1.00 0.00 C ATOM 296 C ARG A 20 -0.182 -2.548 -2.560 1.00 0.00 C ATOM 297 O ARG A 20 0.633 -2.822 -3.442 1.00 0.00 O ATOM 298 CB ARG A 20 0.354 -3.249 -0.277 1.00 0.00 C ATOM 299 CG ARG A 20 -0.806 -4.215 -0.403 1.00 0.00 C ATOM 300 CD ARG A 20 -0.992 -5.025 0.864 1.00 0.00 C ATOM 301 NE ARG A 20 -0.524 -6.400 0.711 1.00 0.00 N ATOM 302 CZ ARG A 20 -1.210 -7.350 0.081 1.00 0.00 C ATOM 303 NH1 ARG A 20 -2.393 -7.079 -0.457 1.00 0.00 N ATOM 304 NH2 ARG A 20 -0.712 -8.575 -0.014 1.00 0.00 N ATOM 0 H ARG A 20 -1.198 -1.228 0.084 1.00 0.00 H new ATOM 0 HA ARG A 20 1.225 -1.577 -1.224 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.284 -3.780 -0.479 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.409 -2.888 0.750 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.720 -3.662 -0.620 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.632 -4.887 -1.244 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.452 -4.548 1.681 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.047 -5.030 1.139 1.00 0.00 H new ATOM 0 HE ARG A 20 0.382 -6.646 1.110 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.781 -6.138 -0.389 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.914 -7.812 -0.939 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.197 -8.789 0.396 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.238 -9.303 -0.497 1.00 0.00 H new ATOM 318 N GLU A 21 -1.493 -2.600 -2.720 1.00 0.00 N ATOM 319 CA GLU A 21 -2.034 -3.006 -4.005 1.00 0.00 C ATOM 320 C GLU A 21 -1.615 -1.954 -5.035 1.00 0.00 C ATOM 321 O GLU A 21 -1.270 -2.261 -6.178 1.00 0.00 O ATOM 322 CB GLU A 21 -3.563 -3.151 -3.940 1.00 0.00 C ATOM 323 CG GLU A 21 -4.334 -1.912 -4.381 1.00 0.00 C ATOM 324 CD GLU A 21 -5.803 -1.979 -4.014 1.00 0.00 C ATOM 325 OE1 GLU A 21 -6.144 -2.707 -3.059 1.00 0.00 O ATOM 326 OE2 GLU A 21 -6.613 -1.303 -4.682 1.00 0.00 O ATOM 0 H GLU A 21 -2.183 -2.375 -2.003 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.644 -3.983 -4.290 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.863 -3.992 -4.566 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.849 -3.397 -2.917 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.889 -1.029 -3.923 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.238 -1.794 -5.460 1.00 0.00 H new ATOM 333 N SER A 22 -1.683 -0.704 -4.588 1.00 0.00 N ATOM 334 CA SER A 22 -1.351 0.442 -5.423 1.00 0.00 C ATOM 335 C SER A 22 0.145 0.519 -5.707 1.00 0.00 C ATOM 336 O SER A 22 0.586 1.250 -6.593 1.00 0.00 O ATOM 337 CB SER A 22 -1.822 1.735 -4.756 1.00 0.00 C ATOM 338 OG SER A 22 -3.127 1.591 -4.225 1.00 0.00 O ATOM 0 H SER A 22 -1.969 -0.459 -3.640 1.00 0.00 H new ATOM 0 HA SER A 22 -1.866 0.316 -6.375 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.131 2.009 -3.959 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.810 2.548 -5.482 1.00 0.00 H new ATOM 0 HG SER A 22 -3.403 2.431 -3.803 1.00 0.00 H new ATOM 344 N ILE A 23 0.918 -0.213 -4.921 1.00 0.00 N ATOM 345 CA ILE A 23 2.364 -0.204 -5.053 1.00 0.00 C ATOM 346 C ILE A 23 2.845 -1.202 -6.079 1.00 0.00 C ATOM 347 O ILE A 23 3.718 -0.896 -6.892 1.00 0.00 O ATOM 348 CB ILE A 23 3.041 -0.510 -3.717 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.310 0.234 -2.597 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.517 -0.143 -3.794 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.201 0.828 -1.530 1.00 0.00 C ATOM 0 H ILE A 23 0.566 -0.822 -4.183 1.00 0.00 H new ATOM 0 HA ILE A 23 2.635 0.799 -5.383 1.00 0.00 H new ATOM 0 HB ILE A 23 2.985 -1.576 -3.496 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.718 1.035 -3.041 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.610 -0.454 -2.122 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.997 -0.362 -2.840 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.996 -0.723 -4.583 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.617 0.920 -4.014 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.588 1.333 -0.784 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.775 0.034 -1.052 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.884 1.546 -1.984 1.00 0.00 H new ATOM 363 N LYS A 24 2.285 -2.399 -6.045 1.00 0.00 N ATOM 364 CA LYS A 24 2.691 -3.413 -6.988 1.00 0.00 C ATOM 365 C LYS A 24 2.238 -3.035 -8.393 1.00 0.00 C ATOM 366 O LYS A 24 2.896 -3.365 -9.376 1.00 0.00 O ATOM 367 CB LYS A 24 2.163 -4.785 -6.590 1.00 0.00 C ATOM 368 CG LYS A 24 3.241 -5.855 -6.568 1.00 0.00 C ATOM 369 CD LYS A 24 3.905 -5.956 -5.203 1.00 0.00 C ATOM 370 CE LYS A 24 3.731 -7.345 -4.601 1.00 0.00 C ATOM 371 NZ LYS A 24 3.912 -8.422 -5.614 1.00 0.00 N ATOM 0 H LYS A 24 1.561 -2.684 -5.385 1.00 0.00 H new ATOM 0 HA LYS A 24 3.779 -3.472 -6.980 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.705 -4.719 -5.603 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.379 -5.082 -7.286 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.804 -6.818 -6.832 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.994 -5.629 -7.323 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.967 -5.728 -5.296 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.477 -5.211 -4.532 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.451 -7.482 -3.794 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.738 -7.426 -4.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.334 -9.257 -5.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.988 -8.677 -6.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.540 -8.084 -6.371 1.00 0.00 H new ATOM 385 N ARG A 25 1.126 -2.307 -8.479 1.00 0.00 N ATOM 386 CA ARG A 25 0.624 -1.852 -9.771 1.00 0.00 C ATOM 387 C ARG A 25 1.512 -0.710 -10.255 1.00 0.00 C ATOM 388 O ARG A 25 1.923 -0.660 -11.414 1.00 0.00 O ATOM 389 CB ARG A 25 -0.839 -1.406 -9.660 1.00 0.00 C ATOM 390 CG ARG A 25 -1.029 -0.044 -9.009 1.00 0.00 C ATOM 391 CD ARG A 25 -2.496 0.234 -8.709 1.00 0.00 C ATOM 392 NE ARG A 25 -3.352 0.001 -9.871 1.00 0.00 N ATOM 393 CZ ARG A 25 -4.533 0.590 -10.054 1.00 0.00 C ATOM 394 NH1 ARG A 25 -5.008 1.440 -9.151 1.00 0.00 N ATOM 395 NH2 ARG A 25 -5.243 0.324 -11.141 1.00 0.00 N ATOM 0 H ARG A 25 0.562 -2.023 -7.678 1.00 0.00 H new ATOM 0 HA ARG A 25 0.655 -2.670 -10.491 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.277 -1.383 -10.658 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.391 -2.150 -9.087 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.453 0.002 -8.085 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.638 0.732 -9.667 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.823 -0.401 -7.886 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.608 1.267 -8.379 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.026 -0.651 -10.584 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.468 1.646 -8.311 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.913 1.887 -9.298 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.885 -0.331 -11.836 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.147 0.774 -11.282 1.00 0.00 H new ATOM 409 N GLU A 26 1.824 0.183 -9.321 1.00 0.00 N ATOM 410 CA GLU A 26 2.693 1.317 -9.591 1.00 0.00 C ATOM 411 C GLU A 26 4.100 0.809 -9.883 1.00 0.00 C ATOM 412 O GLU A 26 4.944 1.535 -10.406 1.00 0.00 O ATOM 413 CB GLU A 26 2.712 2.276 -8.399 1.00 0.00 C ATOM 414 CG GLU A 26 1.510 3.205 -8.346 1.00 0.00 C ATOM 415 CD GLU A 26 1.762 4.525 -9.046 1.00 0.00 C ATOM 416 OE1 GLU A 26 2.587 5.316 -8.543 1.00 0.00 O ATOM 417 OE2 GLU A 26 1.134 4.768 -10.098 1.00 0.00 O ATOM 0 H GLU A 26 1.482 0.139 -8.361 1.00 0.00 H new ATOM 0 HA GLU A 26 2.315 1.861 -10.456 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.753 1.696 -7.477 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.622 2.875 -8.440 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.654 2.712 -8.806 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.247 3.394 -7.305 1.00 0.00 H new ATOM 424 N ASN A 27 4.326 -0.462 -9.554 1.00 0.00 N ATOM 425 CA ASN A 27 5.599 -1.109 -9.788 1.00 0.00 C ATOM 426 C ASN A 27 5.388 -2.610 -9.944 1.00 0.00 C ATOM 427 O ASN A 27 5.683 -3.386 -9.036 1.00 0.00 O ATOM 428 CB ASN A 27 6.572 -0.816 -8.646 1.00 0.00 C ATOM 429 CG ASN A 27 6.688 0.666 -8.351 1.00 0.00 C ATOM 430 OD1 ASN A 27 7.626 1.329 -8.794 1.00 0.00 O ATOM 431 ND2 ASN A 27 5.731 1.196 -7.597 1.00 0.00 N ATOM 0 H ASN A 27 3.627 -1.064 -9.119 1.00 0.00 H new ATOM 0 HA ASN A 27 6.034 -0.715 -10.706 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.241 -1.338 -7.748 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.556 -1.211 -8.900 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.756 2.189 -7.365 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.971 0.610 -7.251 1.00 0.00 H new ATOM 438 N PRO A 28 4.843 -3.037 -11.101 1.00 0.00 N ATOM 439 CA PRO A 28 4.557 -4.452 -11.384 1.00 0.00 C ATOM 440 C PRO A 28 5.813 -5.309 -11.515 1.00 0.00 C ATOM 441 O PRO A 28 5.929 -6.115 -12.440 1.00 0.00 O ATOM 442 CB PRO A 28 3.801 -4.414 -12.722 1.00 0.00 C ATOM 443 CG PRO A 28 3.391 -2.992 -12.906 1.00 0.00 C ATOM 444 CD PRO A 28 4.440 -2.171 -12.217 1.00 0.00 C ATOM 0 HA PRO A 28 3.995 -4.906 -10.568 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.437 -4.749 -13.542 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.933 -5.073 -12.702 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.328 -2.737 -13.964 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.407 -2.810 -12.475 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.277 -1.945 -12.878 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.044 -1.218 -11.868 1.00 0.00 H new ATOM 452 N GLY A 29 6.747 -5.138 -10.589 1.00 0.00 N ATOM 453 CA GLY A 29 7.971 -5.910 -10.624 1.00 0.00 C ATOM 454 C GLY A 29 8.765 -5.803 -9.335 1.00 0.00 C ATOM 455 O GLY A 29 9.941 -6.164 -9.298 1.00 0.00 O ATOM 0 H GLY A 29 6.678 -4.478 -9.814 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.731 -6.956 -10.813 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.588 -5.569 -11.456 1.00 0.00 H new ATOM 459 N ILE A 30 8.130 -5.304 -8.273 1.00 0.00 N ATOM 460 CA ILE A 30 8.801 -5.160 -7.001 1.00 0.00 C ATOM 461 C ILE A 30 8.685 -6.428 -6.175 1.00 0.00 C ATOM 462 O ILE A 30 8.601 -7.533 -6.710 1.00 0.00 O ATOM 463 CB ILE A 30 8.257 -3.953 -6.200 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.881 -4.243 -5.572 1.00 0.00 C ATOM 465 CG2 ILE A 30 8.175 -2.745 -7.098 1.00 0.00 C ATOM 466 CD1 ILE A 30 6.242 -3.030 -4.919 1.00 0.00 C ATOM 0 H ILE A 30 7.157 -4.997 -8.278 1.00 0.00 H new ATOM 0 HA ILE A 30 9.854 -4.977 -7.216 1.00 0.00 H new ATOM 0 HB ILE A 30 8.949 -3.759 -5.381 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.212 -4.624 -6.344 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.990 -5.031 -4.827 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.792 -1.896 -6.532 1.00 0.00 H new ATOM 0 HG22 ILE A 30 9.168 -2.508 -7.480 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.506 -2.957 -7.932 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.276 -3.310 -4.499 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.890 -2.661 -4.124 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.100 -2.248 -5.665 1.00 0.00 H new ATOM 478 N LYS A 31 8.699 -6.253 -4.872 1.00 0.00 N ATOM 479 CA LYS A 31 8.618 -7.335 -3.947 1.00 0.00 C ATOM 480 C LYS A 31 7.975 -6.866 -2.663 1.00 0.00 C ATOM 481 O LYS A 31 8.069 -5.702 -2.286 1.00 0.00 O ATOM 482 CB LYS A 31 10.021 -7.871 -3.691 1.00 0.00 C ATOM 483 CG LYS A 31 10.888 -6.962 -2.832 1.00 0.00 C ATOM 484 CD LYS A 31 12.182 -7.648 -2.424 1.00 0.00 C ATOM 485 CE LYS A 31 13.368 -6.701 -2.513 1.00 0.00 C ATOM 486 NZ LYS A 31 14.645 -7.431 -2.749 1.00 0.00 N ATOM 0 H LYS A 31 8.768 -5.336 -4.430 1.00 0.00 H new ATOM 0 HA LYS A 31 8.003 -8.135 -4.359 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.943 -8.844 -3.207 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.518 -8.030 -4.648 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.117 -6.049 -3.382 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.335 -6.666 -1.940 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.090 -8.023 -1.405 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.356 -8.511 -3.067 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.203 -5.988 -3.320 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.444 -6.126 -1.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 15.429 -6.750 -2.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.816 -8.094 -1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.583 -7.959 -3.643 1.00 0.00 H new ATOM 500 N VAL A 32 7.335 -7.800 -2.010 1.00 0.00 N ATOM 501 CA VAL A 32 6.663 -7.581 -0.744 1.00 0.00 C ATOM 502 C VAL A 32 7.385 -6.555 0.134 1.00 0.00 C ATOM 503 O VAL A 32 6.762 -5.809 0.890 1.00 0.00 O ATOM 504 CB VAL A 32 6.590 -8.926 0.006 1.00 0.00 C ATOM 505 CG1 VAL A 32 7.343 -10.009 -0.757 1.00 0.00 C ATOM 506 CG2 VAL A 32 7.142 -8.808 1.411 1.00 0.00 C ATOM 0 H VAL A 32 7.261 -8.760 -2.347 1.00 0.00 H new ATOM 0 HA VAL A 32 5.669 -7.185 -0.953 1.00 0.00 H new ATOM 0 HB VAL A 32 5.538 -9.204 0.075 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.279 -10.950 -0.211 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.900 -10.132 -1.745 1.00 0.00 H new ATOM 0 HG13 VAL A 32 8.389 -9.720 -0.861 1.00 0.00 H new ATOM 0 HG21 VAL A 32 7.075 -9.774 1.911 1.00 0.00 H new ATOM 0 HG22 VAL A 32 8.185 -8.494 1.367 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.564 -8.071 1.968 1.00 0.00 H new ATOM 516 N THR A 33 8.705 -6.565 0.048 1.00 0.00 N ATOM 517 CA THR A 33 9.550 -5.678 0.853 1.00 0.00 C ATOM 518 C THR A 33 9.672 -4.270 0.267 1.00 0.00 C ATOM 519 O THR A 33 9.905 -3.304 1.001 1.00 0.00 O ATOM 520 CB THR A 33 10.943 -6.287 1.011 1.00 0.00 C ATOM 521 OG1 THR A 33 11.690 -6.147 -0.184 1.00 0.00 O ATOM 522 CG2 THR A 33 10.918 -7.758 1.368 1.00 0.00 C ATOM 0 H THR A 33 9.225 -7.182 -0.576 1.00 0.00 H new ATOM 0 HA THR A 33 9.064 -5.580 1.824 1.00 0.00 H new ATOM 0 HB THR A 33 11.405 -5.739 1.832 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.120 -5.266 -0.200 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.939 -8.126 1.465 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.392 -7.894 2.313 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.405 -8.314 0.584 1.00 0.00 H new ATOM 530 N GLU A 34 9.481 -4.137 -1.037 1.00 0.00 N ATOM 531 CA GLU A 34 9.552 -2.829 -1.673 1.00 0.00 C ATOM 532 C GLU A 34 8.249 -2.082 -1.439 1.00 0.00 C ATOM 533 O GLU A 34 8.229 -0.861 -1.334 1.00 0.00 O ATOM 534 CB GLU A 34 9.830 -2.979 -3.174 1.00 0.00 C ATOM 535 CG GLU A 34 9.330 -1.817 -4.027 1.00 0.00 C ATOM 536 CD GLU A 34 10.356 -1.356 -5.044 1.00 0.00 C ATOM 537 OE1 GLU A 34 10.872 -2.210 -5.794 1.00 0.00 O ATOM 538 OE2 GLU A 34 10.642 -0.141 -5.089 1.00 0.00 O ATOM 0 H GLU A 34 9.278 -4.910 -1.671 1.00 0.00 H new ATOM 0 HA GLU A 34 10.371 -2.259 -1.235 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.904 -3.087 -3.323 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.365 -3.899 -3.527 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.419 -2.117 -4.546 1.00 0.00 H new ATOM 0 HG3 GLU A 34 9.067 -0.982 -3.378 1.00 0.00 H new ATOM 545 N ILE A 35 7.161 -2.830 -1.359 1.00 0.00 N ATOM 546 CA ILE A 35 5.859 -2.246 -1.134 1.00 0.00 C ATOM 547 C ILE A 35 5.832 -1.587 0.226 1.00 0.00 C ATOM 548 O ILE A 35 5.292 -0.494 0.403 1.00 0.00 O ATOM 549 CB ILE A 35 4.744 -3.307 -1.183 1.00 0.00 C ATOM 550 CG1 ILE A 35 4.863 -4.170 -2.434 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.380 -2.648 -1.123 1.00 0.00 C ATOM 552 CD1 ILE A 35 4.429 -5.598 -2.209 1.00 0.00 C ATOM 0 H ILE A 35 7.159 -3.846 -1.448 1.00 0.00 H new ATOM 0 HA ILE A 35 5.682 -1.517 -1.924 1.00 0.00 H new ATOM 0 HB ILE A 35 4.857 -3.954 -0.313 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.258 -3.733 -3.229 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.897 -4.160 -2.778 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.604 -3.413 -1.159 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.290 -2.083 -0.195 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.264 -1.974 -1.972 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.537 -6.161 -3.136 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.050 -6.049 -1.435 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.386 -5.616 -1.893 1.00 0.00 H new ATOM 564 N ALA A 36 6.419 -2.281 1.188 1.00 0.00 N ATOM 565 CA ALA A 36 6.463 -1.801 2.549 1.00 0.00 C ATOM 566 C ALA A 36 7.462 -0.665 2.733 1.00 0.00 C ATOM 567 O ALA A 36 7.350 0.112 3.682 1.00 0.00 O ATOM 568 CB ALA A 36 6.787 -2.943 3.498 1.00 0.00 C ATOM 0 H ALA A 36 6.872 -3.183 1.044 1.00 0.00 H new ATOM 0 HA ALA A 36 5.476 -1.402 2.782 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.817 -2.568 4.521 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.020 -3.713 3.416 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.757 -3.368 3.238 1.00 0.00 H new ATOM 574 N LYS A 37 8.453 -0.573 1.851 1.00 0.00 N ATOM 575 CA LYS A 37 9.467 0.470 1.970 1.00 0.00 C ATOM 576 C LYS A 37 9.107 1.712 1.162 1.00 0.00 C ATOM 577 O LYS A 37 9.101 2.834 1.688 1.00 0.00 O ATOM 578 CB LYS A 37 10.827 -0.066 1.518 1.00 0.00 C ATOM 579 CG LYS A 37 11.959 0.939 1.671 1.00 0.00 C ATOM 580 CD LYS A 37 12.419 1.476 0.324 1.00 0.00 C ATOM 581 CE LYS A 37 11.944 2.903 0.099 1.00 0.00 C ATOM 582 NZ LYS A 37 13.036 3.893 0.312 1.00 0.00 N ATOM 0 H LYS A 37 8.575 -1.199 1.055 1.00 0.00 H new ATOM 0 HA LYS A 37 9.516 0.760 3.020 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.066 -0.960 2.094 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.760 -0.369 0.473 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.629 1.766 2.299 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.799 0.467 2.181 1.00 0.00 H new ATOM 0 HD2 LYS A 37 13.507 1.441 0.270 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.040 0.836 -0.472 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.558 3.001 -0.916 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.119 3.122 0.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.671 4.853 0.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.388 3.817 1.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 13.813 3.701 -0.352 1.00 0.00 H new ATOM 596 N LYS A 38 8.798 1.521 -0.117 1.00 0.00 N ATOM 597 CA LYS A 38 8.441 2.637 -0.970 1.00 0.00 C ATOM 598 C LYS A 38 7.082 3.199 -0.587 1.00 0.00 C ATOM 599 O LYS A 38 6.743 4.331 -0.931 1.00 0.00 O ATOM 600 CB LYS A 38 8.425 2.219 -2.434 1.00 0.00 C ATOM 601 CG LYS A 38 7.655 3.189 -3.307 1.00 0.00 C ATOM 602 CD LYS A 38 6.209 2.760 -3.479 1.00 0.00 C ATOM 603 CE LYS A 38 5.748 2.918 -4.918 1.00 0.00 C ATOM 604 NZ LYS A 38 4.355 3.439 -5.001 1.00 0.00 N ATOM 0 H LYS A 38 8.789 0.611 -0.577 1.00 0.00 H new ATOM 0 HA LYS A 38 9.196 3.411 -0.831 1.00 0.00 H new ATOM 0 HB2 LYS A 38 9.450 2.143 -2.798 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.982 1.227 -2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.689 4.184 -2.864 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.133 3.258 -4.284 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.098 1.720 -3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.572 3.355 -2.824 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.421 3.596 -5.442 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.806 1.955 -5.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.262 4.051 -5.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.691 2.643 -5.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.138 3.988 -4.145 1.00 0.00 H new ATOM 618 N GLY A 39 6.315 2.415 0.143 1.00 0.00 N ATOM 619 CA GLY A 39 5.033 2.880 0.570 1.00 0.00 C ATOM 620 C GLY A 39 5.191 3.832 1.732 1.00 0.00 C ATOM 621 O GLY A 39 4.480 4.826 1.854 1.00 0.00 O ATOM 0 H GLY A 39 6.560 1.471 0.443 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.525 3.380 -0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.409 2.035 0.863 1.00 0.00 H new ATOM 625 N GLY A 40 6.134 3.506 2.588 1.00 0.00 N ATOM 626 CA GLY A 40 6.404 4.314 3.764 1.00 0.00 C ATOM 627 C GLY A 40 6.805 5.726 3.423 1.00 0.00 C ATOM 628 O GLY A 40 6.317 6.678 4.030 1.00 0.00 O ATOM 0 H GLY A 40 6.731 2.684 2.494 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.516 4.336 4.396 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.198 3.846 4.346 1.00 0.00 H new ATOM 632 N GLU A 41 7.692 5.873 2.451 1.00 0.00 N ATOM 633 CA GLU A 41 8.141 7.200 2.045 1.00 0.00 C ATOM 634 C GLU A 41 6.953 8.076 1.663 1.00 0.00 C ATOM 635 O GLU A 41 6.876 9.246 2.036 1.00 0.00 O ATOM 636 CB GLU A 41 9.091 7.087 0.858 1.00 0.00 C ATOM 637 CG GLU A 41 8.501 6.300 -0.301 1.00 0.00 C ATOM 638 CD GLU A 41 9.433 6.235 -1.495 1.00 0.00 C ATOM 639 OE1 GLU A 41 10.075 7.261 -1.803 1.00 0.00 O ATOM 640 OE2 GLU A 41 9.523 5.159 -2.122 1.00 0.00 O ATOM 0 H GLU A 41 8.112 5.101 1.933 1.00 0.00 H new ATOM 0 HA GLU A 41 8.661 7.659 2.886 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.355 8.087 0.514 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.014 6.608 1.183 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.271 5.288 0.032 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.559 6.757 -0.604 1.00 0.00 H new ATOM 647 N MET A 42 6.038 7.487 0.913 1.00 0.00 N ATOM 648 CA MET A 42 4.841 8.175 0.454 1.00 0.00 C ATOM 649 C MET A 42 3.800 8.237 1.556 1.00 0.00 C ATOM 650 O MET A 42 3.085 9.229 1.697 1.00 0.00 O ATOM 651 CB MET A 42 4.266 7.442 -0.742 1.00 0.00 C ATOM 652 CG MET A 42 4.054 5.969 -0.471 1.00 0.00 C ATOM 653 SD MET A 42 3.559 5.072 -1.950 1.00 0.00 S ATOM 654 CE MET A 42 1.938 4.526 -1.449 1.00 0.00 C ATOM 0 H MET A 42 6.103 6.517 0.604 1.00 0.00 H new ATOM 0 HA MET A 42 5.111 9.193 0.173 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.316 7.897 -1.021 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.937 7.559 -1.593 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.974 5.537 -0.077 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.291 5.849 0.298 1.00 0.00 H new ATOM 0 HE1 MET A 42 1.322 4.357 -2.332 1.00 0.00 H new ATOM 0 HE2 MET A 42 2.025 3.598 -0.884 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.474 5.289 -0.824 1.00 0.00 H new ATOM 664 N TRP A 43 3.726 7.172 2.343 1.00 0.00 N ATOM 665 CA TRP A 43 2.792 7.097 3.437 1.00 0.00 C ATOM 666 C TRP A 43 3.043 8.225 4.437 1.00 0.00 C ATOM 667 O TRP A 43 2.131 8.985 4.763 1.00 0.00 O ATOM 668 CB TRP A 43 2.938 5.714 4.059 1.00 0.00 C ATOM 669 CG TRP A 43 2.657 5.616 5.504 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.569 5.551 6.493 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.378 5.518 6.107 1.00 0.00 C ATOM 672 NE1 TRP A 43 2.932 5.419 7.709 1.00 0.00 N ATOM 673 CE2 TRP A 43 1.573 5.396 7.489 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.087 5.529 5.600 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.505 5.275 8.375 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.974 5.411 6.472 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.761 5.284 7.849 1.00 0.00 C ATOM 0 H TRP A 43 4.312 6.344 2.235 1.00 0.00 H new ATOM 0 HA TRP A 43 1.766 7.230 3.095 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.272 5.030 3.533 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.956 5.365 3.884 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.639 5.596 6.354 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.390 5.350 8.618 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.084 5.628 4.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 0.668 5.178 9.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.983 5.417 6.087 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.610 5.191 8.510 1.00 0.00 H new ATOM 688 N LYS A 44 4.277 8.332 4.922 1.00 0.00 N ATOM 689 CA LYS A 44 4.630 9.372 5.881 1.00 0.00 C ATOM 690 C LYS A 44 4.289 10.763 5.347 1.00 0.00 C ATOM 691 O LYS A 44 4.014 11.682 6.119 1.00 0.00 O ATOM 692 CB LYS A 44 6.122 9.294 6.216 1.00 0.00 C ATOM 693 CG LYS A 44 6.415 8.562 7.516 1.00 0.00 C ATOM 694 CD LYS A 44 7.779 7.889 7.480 1.00 0.00 C ATOM 695 CE LYS A 44 7.738 6.515 8.130 1.00 0.00 C ATOM 696 NZ LYS A 44 8.733 5.586 7.527 1.00 0.00 N ATOM 0 H LYS A 44 5.046 7.713 4.667 1.00 0.00 H new ATOM 0 HA LYS A 44 4.046 9.205 6.786 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.643 8.793 5.401 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.525 10.305 6.279 1.00 0.00 H new ATOM 0 HG2 LYS A 44 6.377 9.265 8.348 1.00 0.00 H new ATOM 0 HG3 LYS A 44 5.643 7.814 7.696 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.112 7.794 6.447 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.509 8.515 7.994 1.00 0.00 H new ATOM 0 HE2 LYS A 44 7.933 6.613 9.198 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.738 6.094 8.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.673 4.660 7.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.532 5.473 6.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 9.690 5.975 7.649 1.00 0.00 H new ATOM 710 N GLU A 45 4.314 10.916 4.026 1.00 0.00 N ATOM 711 CA GLU A 45 4.010 12.201 3.399 1.00 0.00 C ATOM 712 C GLU A 45 2.639 12.180 2.728 1.00 0.00 C ATOM 713 O GLU A 45 2.445 12.777 1.669 1.00 0.00 O ATOM 714 CB GLU A 45 5.089 12.564 2.375 1.00 0.00 C ATOM 715 CG GLU A 45 5.213 11.562 1.237 1.00 0.00 C ATOM 716 CD GLU A 45 4.468 12.002 -0.009 1.00 0.00 C ATOM 717 OE1 GLU A 45 4.586 13.188 -0.383 1.00 0.00 O ATOM 718 OE2 GLU A 45 3.768 11.160 -0.610 1.00 0.00 O ATOM 0 H GLU A 45 4.541 10.169 3.370 1.00 0.00 H new ATOM 0 HA GLU A 45 3.993 12.958 4.183 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.867 13.547 1.959 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.049 12.643 2.885 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.266 11.420 0.995 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.828 10.596 1.564 1.00 0.00 H new ATOM 725 N LEU A 46 1.692 11.489 3.352 1.00 0.00 N ATOM 726 CA LEU A 46 0.343 11.395 2.808 1.00 0.00 C ATOM 727 C LEU A 46 -0.691 11.882 3.834 1.00 0.00 C ATOM 728 O LEU A 46 -0.575 11.605 5.027 1.00 0.00 O ATOM 729 CB LEU A 46 0.089 9.955 2.318 1.00 0.00 C ATOM 730 CG LEU A 46 -1.132 9.232 2.878 1.00 0.00 C ATOM 731 CD1 LEU A 46 -1.582 8.139 1.928 1.00 0.00 C ATOM 732 CD2 LEU A 46 -0.820 8.644 4.238 1.00 0.00 C ATOM 0 H LEU A 46 1.832 10.989 4.230 1.00 0.00 H new ATOM 0 HA LEU A 46 0.239 12.053 1.946 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.002 9.979 1.232 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.971 9.359 2.551 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.940 9.955 2.987 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.454 7.633 2.342 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.841 8.578 0.965 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.775 7.419 1.793 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.701 8.132 4.624 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.002 7.934 4.147 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.536 9.443 4.923 1.00 0.00 H new ATOM 744 N LYS A 47 -1.686 12.642 3.358 1.00 0.00 N ATOM 745 CA LYS A 47 -2.726 13.204 4.230 1.00 0.00 C ATOM 746 C LYS A 47 -3.904 12.257 4.402 1.00 0.00 C ATOM 747 O LYS A 47 -4.989 12.663 4.816 1.00 0.00 O ATOM 748 CB LYS A 47 -3.213 14.546 3.679 1.00 0.00 C ATOM 749 CG LYS A 47 -3.985 15.375 4.693 1.00 0.00 C ATOM 750 CD LYS A 47 -5.144 16.112 4.042 1.00 0.00 C ATOM 751 CE LYS A 47 -6.149 16.593 5.075 1.00 0.00 C ATOM 752 NZ LYS A 47 -7.242 17.394 4.459 1.00 0.00 N ATOM 0 H LYS A 47 -1.793 12.882 2.372 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.277 13.354 5.212 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.354 15.120 3.331 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.848 14.365 2.812 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.363 14.726 5.483 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.314 16.093 5.164 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.764 16.964 3.478 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.640 15.454 3.329 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.576 15.734 5.592 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.637 17.195 5.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.905 17.702 5.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.838 18.228 3.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.748 16.812 3.761 1.00 0.00 H new ATOM 766 N ASP A 48 -3.665 10.992 4.125 1.00 0.00 N ATOM 767 CA ASP A 48 -4.674 9.965 4.288 1.00 0.00 C ATOM 768 C ASP A 48 -4.310 9.103 5.490 1.00 0.00 C ATOM 769 O ASP A 48 -5.113 8.306 5.965 1.00 0.00 O ATOM 770 CB ASP A 48 -4.774 9.102 3.027 1.00 0.00 C ATOM 771 CG ASP A 48 -5.826 9.609 2.062 1.00 0.00 C ATOM 772 OD1 ASP A 48 -5.513 10.520 1.267 1.00 0.00 O ATOM 773 OD2 ASP A 48 -6.964 9.096 2.100 1.00 0.00 O ATOM 0 H ASP A 48 -2.769 10.647 3.781 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.644 10.434 4.452 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.806 9.081 2.527 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.009 8.076 3.310 1.00 0.00 H new ATOM 778 N LYS A 49 -3.079 9.286 5.977 1.00 0.00 N ATOM 779 CA LYS A 49 -2.577 8.548 7.120 1.00 0.00 C ATOM 780 C LYS A 49 -3.084 9.156 8.419 1.00 0.00 C ATOM 781 O LYS A 49 -3.245 8.461 9.412 1.00 0.00 O ATOM 782 CB LYS A 49 -1.051 8.536 7.102 1.00 0.00 C ATOM 783 CG LYS A 49 -0.421 8.098 8.401 1.00 0.00 C ATOM 784 CD LYS A 49 0.157 9.277 9.163 1.00 0.00 C ATOM 785 CE LYS A 49 1.262 9.950 8.366 1.00 0.00 C ATOM 786 NZ LYS A 49 2.121 10.814 9.223 1.00 0.00 N ATOM 0 H LYS A 49 -2.411 9.950 5.585 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.942 7.523 7.059 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.713 7.873 6.306 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.694 9.536 6.857 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.166 7.595 9.017 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.367 7.373 8.198 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.632 9.998 9.378 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.550 8.938 10.122 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.878 9.189 7.886 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.821 10.552 7.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.862 11.254 8.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.539 11.556 9.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.563 10.236 9.966 1.00 0.00 H new ATOM 800 N SER A 50 -3.390 10.443 8.401 1.00 0.00 N ATOM 801 CA SER A 50 -3.933 11.077 9.588 1.00 0.00 C ATOM 802 C SER A 50 -5.345 10.549 9.792 1.00 0.00 C ATOM 803 O SER A 50 -5.838 10.431 10.914 1.00 0.00 O ATOM 804 CB SER A 50 -3.945 12.600 9.439 1.00 0.00 C ATOM 805 OG SER A 50 -4.838 13.197 10.362 1.00 0.00 O ATOM 0 H SER A 50 -3.275 11.057 7.595 1.00 0.00 H new ATOM 0 HA SER A 50 -3.311 10.843 10.452 1.00 0.00 H new ATOM 0 HB2 SER A 50 -2.940 12.991 9.596 1.00 0.00 H new ATOM 0 HB3 SER A 50 -4.236 12.867 8.423 1.00 0.00 H new ATOM 0 HG SER A 50 -4.825 14.170 10.247 1.00 0.00 H new ATOM 811 N LYS A 51 -5.974 10.231 8.666 1.00 0.00 N ATOM 812 CA LYS A 51 -7.334 9.701 8.657 1.00 0.00 C ATOM 813 C LYS A 51 -7.343 8.175 8.541 1.00 0.00 C ATOM 814 O LYS A 51 -8.397 7.546 8.645 1.00 0.00 O ATOM 815 CB LYS A 51 -8.147 10.319 7.515 1.00 0.00 C ATOM 816 CG LYS A 51 -7.378 10.442 6.209 1.00 0.00 C ATOM 817 CD LYS A 51 -8.269 10.946 5.083 1.00 0.00 C ATOM 818 CE LYS A 51 -7.653 12.141 4.373 1.00 0.00 C ATOM 819 NZ LYS A 51 -8.665 12.908 3.595 1.00 0.00 N ATOM 0 H LYS A 51 -5.560 10.332 7.739 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.795 9.970 9.607 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.037 9.713 7.346 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.489 11.308 7.819 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.538 11.124 6.343 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.961 9.472 5.938 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.438 10.143 4.365 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.243 11.224 5.486 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.185 12.798 5.107 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -6.864 11.798 3.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -8.205 13.714 3.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.093 12.289 2.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.405 13.257 4.237 1.00 0.00 H new ATOM 833 N TRP A 52 -6.170 7.581 8.320 1.00 0.00 N ATOM 834 CA TRP A 52 -6.063 6.129 8.189 1.00 0.00 C ATOM 835 C TRP A 52 -5.274 5.527 9.345 1.00 0.00 C ATOM 836 O TRP A 52 -5.655 4.499 9.907 1.00 0.00 O ATOM 837 CB TRP A 52 -5.387 5.764 6.867 1.00 0.00 C ATOM 838 CG TRP A 52 -6.306 5.851 5.685 1.00 0.00 C ATOM 839 CD1 TRP A 52 -7.292 6.774 5.474 1.00 0.00 C ATOM 840 CD2 TRP A 52 -6.327 4.979 4.551 1.00 0.00 C ATOM 841 NE1 TRP A 52 -7.919 6.529 4.276 1.00 0.00 N ATOM 842 CE2 TRP A 52 -7.345 5.432 3.691 1.00 0.00 C ATOM 843 CE3 TRP A 52 -5.580 3.860 4.179 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -7.634 4.802 2.483 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -5.866 3.235 2.980 1.00 0.00 C ATOM 846 CH2 TRP A 52 -6.885 3.708 2.144 1.00 0.00 C ATOM 0 H TRP A 52 -5.285 8.080 8.228 1.00 0.00 H new ATOM 0 HA TRP A 52 -7.073 5.720 8.208 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.537 6.427 6.707 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.992 4.751 6.937 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -7.542 7.578 6.150 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -8.687 7.075 3.886 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -4.792 3.489 4.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -8.421 5.164 1.837 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -5.295 2.368 2.683 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -7.084 3.199 1.213 1.00 0.00 H new ATOM 857 N GLU A 53 -4.179 6.183 9.712 1.00 0.00 N ATOM 858 CA GLU A 53 -3.345 5.717 10.811 1.00 0.00 C ATOM 859 C GLU A 53 -4.199 5.434 12.032 1.00 0.00 C ATOM 860 O GLU A 53 -3.904 4.540 12.828 1.00 0.00 O ATOM 861 CB GLU A 53 -2.274 6.758 11.151 1.00 0.00 C ATOM 862 CG GLU A 53 -2.762 7.883 12.055 1.00 0.00 C ATOM 863 CD GLU A 53 -1.709 8.951 12.275 1.00 0.00 C ATOM 864 OE1 GLU A 53 -1.547 9.816 11.389 1.00 0.00 O ATOM 865 OE2 GLU A 53 -1.048 8.923 13.334 1.00 0.00 O ATOM 0 H GLU A 53 -3.849 7.038 9.264 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.850 4.796 10.503 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.436 6.256 11.634 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.896 7.190 10.224 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.650 8.338 11.616 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.060 7.468 13.018 1.00 0.00 H new ATOM 872 N ASP A 54 -5.265 6.206 12.169 1.00 0.00 N ATOM 873 CA ASP A 54 -6.165 6.046 13.286 1.00 0.00 C ATOM 874 C ASP A 54 -6.956 4.770 13.147 1.00 0.00 C ATOM 875 O ASP A 54 -7.298 4.146 14.138 1.00 0.00 O ATOM 876 CB ASP A 54 -7.096 7.250 13.425 1.00 0.00 C ATOM 877 CG ASP A 54 -7.387 7.593 14.872 1.00 0.00 C ATOM 878 OD1 ASP A 54 -6.477 8.104 15.556 1.00 0.00 O ATOM 879 OD2 ASP A 54 -8.527 7.351 15.322 1.00 0.00 O ATOM 0 H ASP A 54 -5.523 6.948 11.518 1.00 0.00 H new ATOM 0 HA ASP A 54 -5.567 5.985 14.195 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.645 8.112 12.934 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -8.033 7.042 12.908 1.00 0.00 H new ATOM 884 N ALA A 55 -7.214 4.353 11.918 1.00 0.00 N ATOM 885 CA ALA A 55 -7.926 3.110 11.708 1.00 0.00 C ATOM 886 C ALA A 55 -7.153 1.993 12.395 1.00 0.00 C ATOM 887 O ALA A 55 -7.724 1.137 13.070 1.00 0.00 O ATOM 888 CB ALA A 55 -8.086 2.824 10.221 1.00 0.00 C ATOM 0 H ALA A 55 -6.946 4.848 11.068 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.927 3.181 12.133 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -8.624 1.885 10.087 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.646 3.633 9.753 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.103 2.748 9.757 1.00 0.00 H new ATOM 894 N ALA A 56 -5.839 2.006 12.188 1.00 0.00 N ATOM 895 CA ALA A 56 -4.943 0.997 12.751 1.00 0.00 C ATOM 896 C ALA A 56 -5.024 0.919 14.271 1.00 0.00 C ATOM 897 O ALA A 56 -5.241 -0.153 14.833 1.00 0.00 O ATOM 898 CB ALA A 56 -3.516 1.300 12.337 1.00 0.00 C ATOM 0 H ALA A 56 -5.365 2.714 11.627 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.260 0.030 12.360 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.848 0.548 12.757 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.442 1.285 11.250 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.231 2.285 12.707 1.00 0.00 H new ATOM 904 N ALA A 57 -4.844 2.057 14.933 1.00 0.00 N ATOM 905 CA ALA A 57 -4.893 2.095 16.390 1.00 0.00 C ATOM 906 C ALA A 57 -6.309 1.851 16.887 1.00 0.00 C ATOM 907 O ALA A 57 -6.519 1.250 17.938 1.00 0.00 O ATOM 908 CB ALA A 57 -4.374 3.431 16.902 1.00 0.00 C ATOM 0 H ALA A 57 -4.664 2.958 14.489 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.254 1.301 16.776 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -4.417 3.445 17.991 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -3.343 3.569 16.577 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.991 4.237 16.505 1.00 0.00 H new ATOM 914 N LYS A 58 -7.273 2.330 16.118 1.00 0.00 N ATOM 915 CA LYS A 58 -8.677 2.176 16.469 1.00 0.00 C ATOM 916 C LYS A 58 -9.114 0.726 16.306 1.00 0.00 C ATOM 917 O LYS A 58 -9.961 0.238 17.056 1.00 0.00 O ATOM 918 CB LYS A 58 -9.564 3.119 15.637 1.00 0.00 C ATOM 919 CG LYS A 58 -10.215 2.478 14.419 1.00 0.00 C ATOM 920 CD LYS A 58 -11.181 3.433 13.734 1.00 0.00 C ATOM 921 CE LYS A 58 -10.493 4.723 13.311 1.00 0.00 C ATOM 922 NZ LYS A 58 -10.753 5.048 11.882 1.00 0.00 N ATOM 0 H LYS A 58 -7.109 2.830 15.244 1.00 0.00 H new ATOM 0 HA LYS A 58 -8.797 2.451 17.517 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.347 3.520 16.281 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -8.960 3.964 15.306 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.444 2.171 13.713 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -10.747 1.576 14.722 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.613 2.948 12.859 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -12.004 3.664 14.410 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -10.841 5.543 13.939 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -9.419 4.632 13.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -10.069 5.761 11.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -10.654 4.187 11.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.718 5.423 11.781 1.00 0.00 H new ATOM 936 N ASP A 59 -8.541 0.037 15.322 1.00 0.00 N ATOM 937 CA ASP A 59 -8.893 -1.352 15.077 1.00 0.00 C ATOM 938 C ASP A 59 -8.106 -2.290 15.983 1.00 0.00 C ATOM 939 O ASP A 59 -8.616 -3.326 16.385 1.00 0.00 O ATOM 940 CB ASP A 59 -8.660 -1.708 13.608 1.00 0.00 C ATOM 941 CG ASP A 59 -9.127 -3.110 13.271 1.00 0.00 C ATOM 942 OD1 ASP A 59 -10.130 -3.558 13.864 1.00 0.00 O ATOM 943 OD2 ASP A 59 -8.492 -3.758 12.414 1.00 0.00 O ATOM 0 H ASP A 59 -7.838 0.417 14.689 1.00 0.00 H new ATOM 0 HA ASP A 59 -9.951 -1.476 15.306 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -9.185 -0.992 12.976 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -7.598 -1.617 13.379 1.00 0.00 H new ATOM 948 N LYS A 60 -6.863 -1.936 16.300 1.00 0.00 N ATOM 949 CA LYS A 60 -6.042 -2.781 17.164 1.00 0.00 C ATOM 950 C LYS A 60 -6.604 -2.764 18.574 1.00 0.00 C ATOM 951 O LYS A 60 -6.629 -3.778 19.270 1.00 0.00 O ATOM 952 CB LYS A 60 -4.570 -2.327 17.139 1.00 0.00 C ATOM 953 CG LYS A 60 -4.193 -1.279 18.187 1.00 0.00 C ATOM 954 CD LYS A 60 -3.072 -1.773 19.088 1.00 0.00 C ATOM 955 CE LYS A 60 -1.757 -1.875 18.334 1.00 0.00 C ATOM 956 NZ LYS A 60 -0.598 -1.481 19.182 1.00 0.00 N ATOM 0 H LYS A 60 -6.407 -1.083 15.977 1.00 0.00 H new ATOM 0 HA LYS A 60 -6.069 -3.805 16.792 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -3.935 -3.202 17.278 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.347 -1.925 16.150 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -3.884 -0.360 17.690 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -5.067 -1.036 18.791 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -2.957 -1.094 19.933 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -3.335 -2.749 19.497 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -1.619 -2.897 17.983 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.794 -1.237 17.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 0.280 -1.564 18.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -0.717 -0.497 19.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -0.546 -2.106 20.012 1.00 0.00 H new ATOM 970 N GLN A 61 -7.051 -1.591 18.972 1.00 0.00 N ATOM 971 CA GLN A 61 -7.620 -1.384 20.277 1.00 0.00 C ATOM 972 C GLN A 61 -9.044 -1.929 20.319 1.00 0.00 C ATOM 973 O GLN A 61 -9.543 -2.302 21.373 1.00 0.00 O ATOM 974 CB GLN A 61 -7.584 0.108 20.631 1.00 0.00 C ATOM 975 CG GLN A 61 -8.865 0.642 21.252 1.00 0.00 C ATOM 976 CD GLN A 61 -8.643 1.237 22.629 1.00 0.00 C ATOM 977 OE1 GLN A 61 -9.214 2.272 22.972 1.00 0.00 O ATOM 978 NE2 GLN A 61 -7.807 0.581 23.427 1.00 0.00 N ATOM 0 H GLN A 61 -7.027 -0.753 18.392 1.00 0.00 H new ATOM 0 HA GLN A 61 -7.031 -1.923 21.019 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -6.760 0.284 21.322 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -7.369 0.677 19.727 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -9.293 1.401 20.597 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -9.594 -0.165 21.323 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -7.356 -0.274 23.101 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -7.617 0.932 24.366 1.00 0.00 H new ATOM 987 N ARG A 62 -9.702 -1.973 19.175 1.00 0.00 N ATOM 988 CA ARG A 62 -11.060 -2.475 19.123 1.00 0.00 C ATOM 989 C ARG A 62 -11.088 -3.972 18.845 1.00 0.00 C ATOM 990 O ARG A 62 -12.110 -4.632 19.042 1.00 0.00 O ATOM 991 CB ARG A 62 -11.863 -1.744 18.054 1.00 0.00 C ATOM 992 CG ARG A 62 -13.103 -2.505 17.632 1.00 0.00 C ATOM 993 CD ARG A 62 -13.800 -1.834 16.462 1.00 0.00 C ATOM 994 NE ARG A 62 -12.916 -1.706 15.304 1.00 0.00 N ATOM 995 CZ ARG A 62 -13.283 -1.154 14.150 1.00 0.00 C ATOM 996 NH1 ARG A 62 -14.512 -0.678 13.995 1.00 0.00 N ATOM 997 NH2 ARG A 62 -12.418 -1.076 13.148 1.00 0.00 N ATOM 0 H ARG A 62 -9.322 -1.670 18.278 1.00 0.00 H new ATOM 0 HA ARG A 62 -11.511 -2.295 20.099 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -12.154 -0.764 18.431 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.231 -1.575 17.182 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -12.829 -3.524 17.357 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.791 -2.576 18.474 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -14.682 -2.412 16.184 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -14.148 -0.846 16.764 1.00 0.00 H new ATOM 0 HE ARG A 62 -11.963 -2.060 15.386 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -15.181 -0.734 14.763 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -14.787 -0.256 13.108 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -11.472 -1.439 13.262 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -12.699 -0.653 12.263 1.00 0.00 H new ATOM 1011 N TYR A 63 -9.969 -4.505 18.395 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.881 -5.926 18.097 1.00 0.00 C ATOM 1013 C TYR A 63 -9.492 -6.649 19.355 1.00 0.00 C ATOM 1014 O TYR A 63 -10.052 -7.683 19.707 1.00 0.00 O ATOM 1015 CB TYR A 63 -8.858 -6.196 16.989 1.00 0.00 C ATOM 1016 CG TYR A 63 -9.479 -6.432 15.627 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -10.684 -5.834 15.275 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -8.858 -7.254 14.696 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -11.251 -6.049 14.033 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -9.419 -7.474 13.452 1.00 0.00 C ATOM 1021 CZ TYR A 63 -10.615 -6.870 13.125 1.00 0.00 C ATOM 1022 OH TYR A 63 -11.176 -7.086 11.888 1.00 0.00 O ATOM 0 H TYR A 63 -9.110 -3.981 18.227 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.848 -6.282 17.741 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -8.174 -5.349 16.924 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -8.262 -7.067 17.262 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -11.185 -5.191 15.984 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -7.921 -7.729 14.948 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -12.187 -5.577 13.775 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -8.923 -8.116 12.739 1.00 0.00 H new ATOM 0 HH TYR A 63 -10.602 -7.687 11.369 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.535 -6.060 20.039 1.00 0.00 N ATOM 1033 CA HIS A 64 -8.054 -6.588 21.278 1.00 0.00 C ATOM 1034 C HIS A 64 -9.091 -6.314 22.372 1.00 0.00 C ATOM 1035 O HIS A 64 -9.165 -7.009 23.377 1.00 0.00 O ATOM 1036 CB HIS A 64 -6.700 -5.934 21.586 1.00 0.00 C ATOM 1037 CG HIS A 64 -6.808 -4.694 22.385 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -7.702 -3.717 22.081 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -6.132 -4.268 23.468 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -7.584 -2.728 22.933 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -6.635 -3.034 23.798 1.00 0.00 N ATOM 0 H HIS A 64 -8.074 -5.200 19.743 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.909 -7.667 21.224 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.075 -6.648 22.122 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.193 -5.708 20.648 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -8.365 -3.748 21.307 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.343 -4.797 23.981 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -8.165 -1.817 22.928 1.00 0.00 H new