USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 512 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.173 K(o=-0.17,f=-0.88) USER MOD Single : A 21 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0335) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 59:sc= 0.632 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0.00181 X(o=0.0018,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 129 N ILE A 10 -0.502 -11.431 6.907 1.00 31.02 N ATOM 130 CA ILE A 10 0.448 -10.653 6.122 1.00 4.43 C ATOM 131 C ILE A 10 1.588 -10.137 6.994 1.00 41.41 C ATOM 132 O ILE A 10 1.363 -9.622 8.090 1.00 2.32 O ATOM 133 CB ILE A 10 -0.236 -9.458 5.432 1.00 62.52 C ATOM 134 CG1 ILE A 10 0.733 -8.778 4.462 1.00 12.33 C ATOM 135 CG2 ILE A 10 -0.743 -8.466 6.467 1.00 24.25 C ATOM 136 CD1 ILE A 10 0.344 -8.934 3.009 1.00 34.01 C ATOM 0 HA ILE A 10 0.849 -11.321 5.360 1.00 4.43 H new ATOM 0 HB ILE A 10 -1.090 -9.826 4.864 1.00 62.52 H new ATOM 0 HG12 ILE A 10 0.789 -7.716 4.702 1.00 12.33 H new ATOM 0 HG13 ILE A 10 1.731 -9.191 4.609 1.00 12.33 H new ATOM 0 HG21 ILE A 10 -1.224 -7.628 5.963 1.00 24.25 H new ATOM 0 HG22 ILE A 10 -1.464 -8.958 7.120 1.00 24.25 H new ATOM 0 HG23 ILE A 10 0.094 -8.100 7.061 1.00 24.25 H new ATOM 0 HD11 ILE A 10 1.076 -8.427 2.380 1.00 34.01 H new ATOM 0 HD12 ILE A 10 0.316 -9.993 2.752 1.00 34.01 H new ATOM 0 HD13 ILE A 10 -0.640 -8.495 2.847 1.00 34.01 H new ATOM 148 N THR A 11 2.814 -10.275 6.498 1.00 24.24 N ATOM 149 CA THR A 11 3.990 -9.822 7.231 1.00 70.10 C ATOM 150 C THR A 11 4.419 -8.432 6.777 1.00 72.43 C ATOM 151 O THR A 11 5.017 -8.274 5.712 1.00 14.25 O ATOM 152 CB THR A 11 5.171 -10.795 7.054 1.00 23.31 C ATOM 153 OG1 THR A 11 4.784 -12.115 7.453 1.00 14.11 O ATOM 154 CG2 THR A 11 6.372 -10.344 7.873 1.00 32.53 C ATOM 0 H THR A 11 3.018 -10.697 5.592 1.00 24.24 H new ATOM 0 HA THR A 11 3.712 -9.787 8.284 1.00 70.10 H new ATOM 0 HB THR A 11 5.451 -10.802 6.001 1.00 23.31 H new ATOM 0 HG1 THR A 11 5.540 -12.727 7.336 1.00 14.11 H new ATOM 0 HG21 THR A 11 7.193 -11.047 7.732 1.00 32.53 H new ATOM 0 HG22 THR A 11 6.683 -9.352 7.546 1.00 32.53 H new ATOM 0 HG23 THR A 11 6.101 -10.310 8.928 1.00 32.53 H new ATOM 162 N TRP A 12 4.112 -7.428 7.590 1.00 22.44 N ATOM 163 CA TRP A 12 4.467 -6.050 7.271 1.00 71.12 C ATOM 164 C TRP A 12 5.705 -5.613 8.048 1.00 54.25 C ATOM 165 O TRP A 12 5.626 -5.307 9.237 1.00 21.32 O ATOM 166 CB TRP A 12 3.297 -5.115 7.584 1.00 71.24 C ATOM 167 CG TRP A 12 2.227 -5.133 6.535 1.00 71.30 C ATOM 168 CD1 TRP A 12 0.952 -5.602 6.673 1.00 34.45 C ATOM 169 CD2 TRP A 12 2.339 -4.663 5.187 1.00 4.12 C ATOM 170 NE1 TRP A 12 0.264 -5.451 5.492 1.00 4.02 N ATOM 171 CE2 TRP A 12 1.093 -4.877 4.566 1.00 41.43 C ATOM 172 CE3 TRP A 12 3.370 -4.080 4.446 1.00 53.33 C ATOM 173 CZ2 TRP A 12 0.854 -4.529 3.239 1.00 34.31 C ATOM 174 CZ3 TRP A 12 3.131 -3.736 3.129 1.00 41.31 C ATOM 175 CH2 TRP A 12 1.881 -3.960 2.537 1.00 73.33 C ATOM 0 H TRP A 12 3.618 -7.542 8.475 1.00 22.44 H new ATOM 0 HA TRP A 12 4.692 -5.996 6.206 1.00 71.12 H new ATOM 0 HB2 TRP A 12 2.861 -5.398 8.542 1.00 71.24 H new ATOM 0 HB3 TRP A 12 3.673 -4.098 7.692 1.00 71.24 H new ATOM 0 HD1 TRP A 12 0.544 -6.029 7.577 1.00 34.45 H new ATOM 0 HE1 TRP A 12 -0.706 -5.722 5.332 1.00 4.02 H new ATOM 0 HE3 TRP A 12 4.336 -3.901 4.894 1.00 53.33 H new ATOM 0 HZ2 TRP A 12 -0.108 -4.702 2.780 1.00 34.31 H new ATOM 0 HZ3 TRP A 12 3.921 -3.287 2.546 1.00 41.31 H new ATOM 0 HH2 TRP A 12 1.725 -3.678 1.506 1.00 73.33 H new ATOM 186 N ARG A 13 6.846 -5.585 7.367 1.00 54.05 N ATOM 187 CA ARG A 13 8.099 -5.185 7.994 1.00 23.20 C ATOM 188 C ARG A 13 8.465 -3.753 7.615 1.00 10.13 C ATOM 189 O ARG A 13 8.057 -3.253 6.567 1.00 15.52 O ATOM 190 CB ARG A 13 9.225 -6.136 7.583 1.00 72.23 C ATOM 191 CG ARG A 13 8.988 -7.577 7.999 1.00 21.54 C ATOM 192 CD ARG A 13 10.165 -8.466 7.628 1.00 13.02 C ATOM 193 NE ARG A 13 11.045 -8.713 8.768 1.00 21.50 N ATOM 194 CZ ARG A 13 12.121 -9.491 8.710 1.00 10.24 C ATOM 195 NH1 ARG A 13 12.448 -10.092 7.576 1.00 31.02 N ATOM 196 NH2 ARG A 13 12.872 -9.666 9.791 1.00 71.44 N ATOM 0 H ARG A 13 6.928 -5.835 6.381 1.00 54.05 H new ATOM 0 HA ARG A 13 7.967 -5.233 9.075 1.00 23.20 H new ATOM 0 HB2 ARG A 13 9.347 -6.095 6.501 1.00 72.23 H new ATOM 0 HB3 ARG A 13 10.160 -5.789 8.022 1.00 72.23 H new ATOM 0 HG2 ARG A 13 8.821 -7.623 9.075 1.00 21.54 H new ATOM 0 HG3 ARG A 13 8.083 -7.951 7.520 1.00 21.54 H new ATOM 0 HD2 ARG A 13 9.795 -9.416 7.243 1.00 13.02 H new ATOM 0 HD3 ARG A 13 10.734 -7.997 6.825 1.00 13.02 H new ATOM 0 HE ARG A 13 10.821 -8.264 9.656 1.00 21.50 H new ATOM 0 HH11 ARG A 13 11.873 -9.958 6.744 1.00 31.02 H new ATOM 0 HH12 ARG A 13 13.274 -10.688 7.535 1.00 31.02 H new ATOM 0 HH21 ARG A 13 12.623 -9.203 10.665 1.00 71.44 H new ATOM 0 HH22 ARG A 13 13.698 -10.263 9.747 1.00 71.44 H new ATOM 210 N LYS A 14 9.236 -3.098 8.476 1.00 31.12 N ATOM 211 CA LYS A 14 9.658 -1.723 8.234 1.00 52.13 C ATOM 212 C LYS A 14 10.321 -1.591 6.866 1.00 14.42 C ATOM 213 O LYS A 14 10.213 -0.553 6.213 1.00 61.00 O ATOM 214 CB LYS A 14 10.625 -1.264 9.327 1.00 30.31 C ATOM 215 CG LYS A 14 11.883 -2.110 9.420 1.00 0.43 C ATOM 216 CD LYS A 14 13.005 -1.534 8.573 1.00 61.52 C ATOM 217 CE LYS A 14 14.022 -0.791 9.425 1.00 43.12 C ATOM 218 NZ LYS A 14 15.417 -1.025 8.956 1.00 13.30 N ATOM 0 H LYS A 14 9.582 -3.497 9.349 1.00 31.12 H new ATOM 0 HA LYS A 14 8.772 -1.089 8.252 1.00 52.13 H new ATOM 0 HB2 LYS A 14 10.907 -0.228 9.139 1.00 30.31 H new ATOM 0 HB3 LYS A 14 10.111 -1.285 10.288 1.00 30.31 H new ATOM 0 HG2 LYS A 14 12.205 -2.172 10.459 1.00 0.43 H new ATOM 0 HG3 LYS A 14 11.664 -3.127 9.093 1.00 0.43 H new ATOM 0 HD2 LYS A 14 13.502 -2.338 8.030 1.00 61.52 H new ATOM 0 HD3 LYS A 14 12.589 -0.856 7.828 1.00 61.52 H new ATOM 0 HE2 LYS A 14 13.805 0.277 9.400 1.00 43.12 H new ATOM 0 HE3 LYS A 14 13.929 -1.111 10.463 1.00 43.12 H new ATOM 0 HZ1 LYS A 14 16.080 -0.501 9.563 1.00 13.30 H new ATOM 0 HZ2 LYS A 14 15.633 -2.041 9.003 1.00 13.30 H new ATOM 0 HZ3 LYS A 14 15.513 -0.696 7.974 1.00 13.30 H new ATOM 232 N GLN A 15 11.002 -2.648 6.439 1.00 24.31 N ATOM 233 CA GLN A 15 11.681 -2.649 5.149 1.00 3.41 C ATOM 234 C GLN A 15 10.674 -2.665 4.004 1.00 32.33 C ATOM 235 O GLN A 15 10.895 -2.049 2.961 1.00 12.51 O ATOM 236 CB GLN A 15 12.614 -3.856 5.040 1.00 42.24 C ATOM 237 CG GLN A 15 13.437 -3.875 3.762 1.00 22.02 C ATOM 238 CD GLN A 15 14.848 -3.362 3.969 1.00 3.23 C ATOM 239 OE1 GLN A 15 15.481 -3.643 4.988 1.00 31.11 O ATOM 240 NE2 GLN A 15 15.351 -2.603 3.002 1.00 34.41 N ATOM 0 H GLN A 15 11.099 -3.515 6.967 1.00 24.31 H new ATOM 0 HA GLN A 15 12.271 -1.735 5.077 1.00 3.41 H new ATOM 0 HB2 GLN A 15 13.288 -3.862 5.897 1.00 42.24 H new ATOM 0 HB3 GLN A 15 12.021 -4.769 5.094 1.00 42.24 H new ATOM 0 HG2 GLN A 15 13.478 -4.893 3.376 1.00 22.02 H new ATOM 0 HG3 GLN A 15 12.941 -3.267 3.006 1.00 22.02 H new ATOM 0 HE21 GLN A 15 14.792 -2.395 2.174 1.00 34.41 H new ATOM 0 HE22 GLN A 15 16.296 -2.228 3.087 1.00 34.41 H new ATOM 249 N ASP A 16 9.568 -3.372 4.205 1.00 21.51 N ATOM 250 CA ASP A 16 8.526 -3.468 3.190 1.00 34.34 C ATOM 251 C ASP A 16 7.712 -2.179 3.123 1.00 21.31 C ATOM 252 O ASP A 16 7.391 -1.691 2.039 1.00 64.14 O ATOM 253 CB ASP A 16 7.604 -4.653 3.485 1.00 30.40 C ATOM 254 CG ASP A 16 7.424 -5.559 2.284 1.00 73.03 C ATOM 255 OD1 ASP A 16 8.428 -6.144 1.825 1.00 55.40 O ATOM 256 OD2 ASP A 16 6.279 -5.683 1.800 1.00 73.21 O ATOM 0 H ASP A 16 9.370 -3.888 5.062 1.00 21.51 H new ATOM 0 HA ASP A 16 9.007 -3.624 2.224 1.00 34.34 H new ATOM 0 HB2 ASP A 16 8.013 -5.230 4.314 1.00 30.40 H new ATOM 0 HB3 ASP A 16 6.631 -4.281 3.805 1.00 30.40 H new ATOM 261 N LEU A 17 7.380 -1.634 4.288 1.00 71.20 N ATOM 262 CA LEU A 17 6.602 -0.403 4.363 1.00 43.54 C ATOM 263 C LEU A 17 7.311 0.733 3.632 1.00 41.33 C ATOM 264 O LEU A 17 6.687 1.494 2.891 1.00 34.35 O ATOM 265 CB LEU A 17 6.365 -0.014 5.823 1.00 13.23 C ATOM 266 CG LEU A 17 5.129 -0.622 6.486 1.00 31.25 C ATOM 267 CD1 LEU A 17 5.224 -0.506 8.000 1.00 0.12 C ATOM 268 CD2 LEU A 17 3.863 0.051 5.976 1.00 4.13 C ATOM 0 H LEU A 17 7.638 -2.026 5.194 1.00 71.20 H new ATOM 0 HA LEU A 17 5.641 -0.579 3.880 1.00 43.54 H new ATOM 0 HB2 LEU A 17 7.242 -0.302 6.402 1.00 13.23 H new ATOM 0 HB3 LEU A 17 6.287 1.072 5.881 1.00 13.23 H new ATOM 0 HG LEU A 17 5.084 -1.679 6.225 1.00 31.25 H new ATOM 0 HD11 LEU A 17 4.336 -0.944 8.455 1.00 0.12 H new ATOM 0 HD12 LEU A 17 6.110 -1.036 8.351 1.00 0.12 H new ATOM 0 HD13 LEU A 17 5.295 0.545 8.281 1.00 0.12 H new ATOM 0 HD21 LEU A 17 2.994 -0.395 6.459 1.00 4.13 H new ATOM 0 HD22 LEU A 17 3.899 1.116 6.206 1.00 4.13 H new ATOM 0 HD23 LEU A 17 3.788 -0.085 4.897 1.00 4.13 H new ATOM 280 N ASP A 18 8.619 0.840 3.841 1.00 13.12 N ATOM 281 CA ASP A 18 9.413 1.881 3.199 1.00 42.04 C ATOM 282 C ASP A 18 9.185 1.886 1.691 1.00 64.22 C ATOM 283 O ASP A 18 9.200 2.940 1.054 1.00 32.43 O ATOM 284 CB ASP A 18 10.899 1.678 3.502 1.00 13.53 C ATOM 285 CG ASP A 18 11.681 2.977 3.459 1.00 72.03 C ATOM 286 OD1 ASP A 18 11.208 3.932 2.809 1.00 75.42 O ATOM 287 OD2 ASP A 18 12.766 3.036 4.073 1.00 2.24 O ATOM 0 H ASP A 18 9.151 0.219 4.450 1.00 13.12 H new ATOM 0 HA ASP A 18 9.096 2.844 3.599 1.00 42.04 H new ATOM 0 HB2 ASP A 18 11.007 1.224 4.487 1.00 13.53 H new ATOM 0 HB3 ASP A 18 11.322 0.979 2.781 1.00 13.53 H new ATOM 292 N ARG A 19 8.975 0.702 1.125 1.00 53.14 N ATOM 293 CA ARG A 19 8.746 0.569 -0.309 1.00 2.53 C ATOM 294 C ARG A 19 7.364 1.093 -0.690 1.00 13.14 C ATOM 295 O ARG A 19 7.211 1.813 -1.676 1.00 0.20 O ATOM 296 CB ARG A 19 8.886 -0.892 -0.737 1.00 32.35 C ATOM 297 CG ARG A 19 8.685 -1.113 -2.227 1.00 74.22 C ATOM 298 CD ARG A 19 9.169 -2.489 -2.657 1.00 2.25 C ATOM 299 NE ARG A 19 10.192 -2.408 -3.695 1.00 43.04 N ATOM 300 CZ ARG A 19 9.941 -2.045 -4.948 1.00 43.42 C ATOM 301 NH1 ARG A 19 8.707 -1.728 -5.315 1.00 61.10 N ATOM 302 NH2 ARG A 19 10.926 -1.996 -5.837 1.00 11.42 N ATOM 0 H ARG A 19 8.959 -0.180 1.638 1.00 53.14 H new ATOM 0 HA ARG A 19 9.497 1.165 -0.828 1.00 2.53 H new ATOM 0 HB2 ARG A 19 9.876 -1.251 -0.456 1.00 32.35 H new ATOM 0 HB3 ARG A 19 8.161 -1.493 -0.188 1.00 32.35 H new ATOM 0 HG2 ARG A 19 7.629 -1.005 -2.473 1.00 74.22 H new ATOM 0 HG3 ARG A 19 9.222 -0.346 -2.785 1.00 74.22 H new ATOM 0 HD2 ARG A 19 9.570 -3.019 -1.793 1.00 2.25 H new ATOM 0 HD3 ARG A 19 8.325 -3.072 -3.025 1.00 2.25 H new ATOM 0 HE ARG A 19 11.152 -2.643 -3.445 1.00 43.04 H new ATOM 0 HH11 ARG A 19 7.948 -1.763 -4.635 1.00 61.10 H new ATOM 0 HH12 ARG A 19 8.517 -1.450 -6.278 1.00 61.10 H new ATOM 0 HH21 ARG A 19 11.877 -2.237 -5.558 1.00 11.42 H new ATOM 0 HH22 ARG A 19 10.732 -1.717 -6.799 1.00 11.42 H new ATOM 316 N LEU A 20 6.360 0.725 0.100 1.00 43.12 N ATOM 317 CA LEU A 20 4.991 1.156 -0.154 1.00 14.43 C ATOM 318 C LEU A 20 4.916 2.671 -0.310 1.00 52.51 C ATOM 319 O LEU A 20 4.230 3.183 -1.195 1.00 32.04 O ATOM 320 CB LEU A 20 4.073 0.704 0.984 1.00 62.52 C ATOM 321 CG LEU A 20 2.778 0.007 0.564 1.00 22.51 C ATOM 322 CD1 LEU A 20 2.255 -0.870 1.692 1.00 12.21 C ATOM 323 CD2 LEU A 20 1.731 1.031 0.153 1.00 51.31 C ATOM 0 H LEU A 20 6.469 0.130 0.921 1.00 43.12 H new ATOM 0 HA LEU A 20 4.660 0.696 -1.085 1.00 14.43 H new ATOM 0 HB2 LEU A 20 4.633 0.028 1.629 1.00 62.52 H new ATOM 0 HB3 LEU A 20 3.815 1.576 1.584 1.00 62.52 H new ATOM 0 HG LEU A 20 2.991 -0.629 -0.295 1.00 22.51 H new ATOM 0 HD11 LEU A 20 1.333 -1.358 1.376 1.00 12.21 H new ATOM 0 HD12 LEU A 20 3.000 -1.626 1.940 1.00 12.21 H new ATOM 0 HD13 LEU A 20 2.057 -0.254 2.570 1.00 12.21 H new ATOM 0 HD21 LEU A 20 0.816 0.517 -0.143 1.00 51.31 H new ATOM 0 HD22 LEU A 20 1.520 1.693 0.993 1.00 51.31 H new ATOM 0 HD23 LEU A 20 2.105 1.617 -0.686 1.00 51.31 H new ATOM 335 N LYS A 21 5.629 3.385 0.555 1.00 53.04 N ATOM 336 CA LYS A 21 5.648 4.842 0.513 1.00 54.33 C ATOM 337 C LYS A 21 6.138 5.341 -0.843 1.00 54.43 C ATOM 338 O LYS A 21 5.534 6.230 -1.442 1.00 54.23 O ATOM 339 CB LYS A 21 6.544 5.394 1.624 1.00 35.34 C ATOM 340 CG LYS A 21 6.265 6.848 1.965 1.00 32.45 C ATOM 341 CD LYS A 21 6.880 7.236 3.299 1.00 20.41 C ATOM 342 CE LYS A 21 6.511 8.658 3.692 1.00 53.44 C ATOM 343 NZ LYS A 21 7.105 9.661 2.765 1.00 4.24 N ATOM 0 H LYS A 21 6.202 2.977 1.294 1.00 53.04 H new ATOM 0 HA LYS A 21 4.629 5.197 0.666 1.00 54.33 H new ATOM 0 HB2 LYS A 21 6.412 4.788 2.520 1.00 35.34 H new ATOM 0 HB3 LYS A 21 7.586 5.294 1.322 1.00 35.34 H new ATOM 0 HG2 LYS A 21 6.664 7.490 1.179 1.00 32.45 H new ATOM 0 HG3 LYS A 21 5.188 7.015 1.997 1.00 32.45 H new ATOM 0 HD2 LYS A 21 6.542 6.545 4.071 1.00 20.41 H new ATOM 0 HD3 LYS A 21 7.965 7.143 3.241 1.00 20.41 H new ATOM 0 HE2 LYS A 21 5.426 8.764 3.695 1.00 53.44 H new ATOM 0 HE3 LYS A 21 6.854 8.855 4.708 1.00 53.44 H new ATOM 0 HZ1 LYS A 21 6.931 10.619 3.132 1.00 4.24 H new ATOM 0 HZ2 LYS A 21 8.130 9.500 2.690 1.00 4.24 H new ATOM 0 HZ3 LYS A 21 6.670 9.566 1.825 1.00 4.24 H new ATOM 357 N ARG A 22 7.234 4.763 -1.321 1.00 20.40 N ATOM 358 CA ARG A 22 7.804 5.148 -2.606 1.00 12.22 C ATOM 359 C ARG A 22 6.762 5.045 -3.715 1.00 71.33 C ATOM 360 O ARG A 22 6.836 5.754 -4.719 1.00 0.13 O ATOM 361 CB ARG A 22 9.009 4.267 -2.939 1.00 24.43 C ATOM 362 CG ARG A 22 10.093 4.988 -3.722 1.00 45.42 C ATOM 363 CD ARG A 22 10.909 4.020 -4.565 1.00 23.31 C ATOM 364 NE ARG A 22 11.927 3.331 -3.776 1.00 43.15 N ATOM 365 CZ ARG A 22 12.917 2.624 -4.310 1.00 32.31 C ATOM 366 NH1 ARG A 22 13.022 2.514 -5.627 1.00 32.32 N ATOM 367 NH2 ARG A 22 13.804 2.025 -3.526 1.00 4.01 N ATOM 0 H ARG A 22 7.746 4.025 -0.837 1.00 20.40 H new ATOM 0 HA ARG A 22 8.131 6.185 -2.534 1.00 12.22 H new ATOM 0 HB2 ARG A 22 9.436 3.885 -2.012 1.00 24.43 H new ATOM 0 HB3 ARG A 22 8.670 3.405 -3.513 1.00 24.43 H new ATOM 0 HG2 ARG A 22 9.638 5.740 -4.367 1.00 45.42 H new ATOM 0 HG3 ARG A 22 10.752 5.516 -3.032 1.00 45.42 H new ATOM 0 HD2 ARG A 22 10.244 3.286 -5.019 1.00 23.31 H new ATOM 0 HD3 ARG A 22 11.388 4.563 -5.380 1.00 23.31 H new ATOM 0 HE ARG A 22 11.875 3.396 -2.759 1.00 43.15 H new ATOM 0 HH11 ARG A 22 12.342 2.973 -6.233 1.00 32.32 H new ATOM 0 HH12 ARG A 22 13.783 1.971 -6.034 1.00 32.32 H new ATOM 0 HH21 ARG A 22 13.726 2.107 -2.512 1.00 4.01 H new ATOM 0 HH22 ARG A 22 14.564 1.482 -3.937 1.00 4.01 H new ATOM 381 N VAL A 23 5.792 4.155 -3.529 1.00 60.10 N ATOM 382 CA VAL A 23 4.735 3.958 -4.513 1.00 51.54 C ATOM 383 C VAL A 23 3.616 4.978 -4.330 1.00 2.23 C ATOM 384 O VAL A 23 3.181 5.617 -5.288 1.00 24.22 O ATOM 385 CB VAL A 23 4.142 2.540 -4.424 1.00 50.31 C ATOM 386 CG1 VAL A 23 3.186 2.287 -5.580 1.00 4.12 C ATOM 387 CG2 VAL A 23 5.251 1.499 -4.401 1.00 53.11 C ATOM 0 H VAL A 23 5.717 3.559 -2.705 1.00 60.10 H new ATOM 0 HA VAL A 23 5.188 4.093 -5.495 1.00 51.54 H new ATOM 0 HB VAL A 23 3.579 2.458 -3.494 1.00 50.31 H new ATOM 0 HG11 VAL A 23 2.777 1.280 -5.500 1.00 4.12 H new ATOM 0 HG12 VAL A 23 2.373 3.013 -5.545 1.00 4.12 H new ATOM 0 HG13 VAL A 23 3.722 2.387 -6.524 1.00 4.12 H new ATOM 0 HG21 VAL A 23 4.814 0.503 -4.338 1.00 53.11 H new ATOM 0 HG22 VAL A 23 5.843 1.578 -5.313 1.00 53.11 H new ATOM 0 HG23 VAL A 23 5.892 1.669 -3.536 1.00 53.11 H new ATOM 397 N ILE A 24 3.156 5.125 -3.092 1.00 1.41 N ATOM 398 CA ILE A 24 2.089 6.069 -2.782 1.00 1.51 C ATOM 399 C ILE A 24 2.493 7.494 -3.145 1.00 14.33 C ATOM 400 O ILE A 24 1.643 8.343 -3.411 1.00 15.24 O ATOM 401 CB ILE A 24 1.708 6.019 -1.291 1.00 12.21 C ATOM 402 CG1 ILE A 24 1.260 4.608 -0.903 1.00 53.44 C ATOM 403 CG2 ILE A 24 0.612 7.030 -0.990 1.00 21.32 C ATOM 404 CD1 ILE A 24 1.245 4.367 0.590 1.00 51.34 C ATOM 0 H ILE A 24 3.505 4.603 -2.288 1.00 1.41 H new ATOM 0 HA ILE A 24 1.225 5.776 -3.379 1.00 1.51 H new ATOM 0 HB ILE A 24 2.586 6.277 -0.698 1.00 12.21 H new ATOM 0 HG12 ILE A 24 0.261 4.431 -1.301 1.00 53.44 H new ATOM 0 HG13 ILE A 24 1.924 3.883 -1.373 1.00 53.44 H new ATOM 0 HG21 ILE A 24 0.354 6.982 0.068 1.00 21.32 H new ATOM 0 HG22 ILE A 24 0.965 8.032 -1.233 1.00 21.32 H new ATOM 0 HG23 ILE A 24 -0.269 6.801 -1.589 1.00 21.32 H new ATOM 0 HD11 ILE A 24 0.918 3.347 0.791 1.00 51.34 H new ATOM 0 HD12 ILE A 24 2.248 4.512 0.992 1.00 51.34 H new ATOM 0 HD13 ILE A 24 0.559 5.068 1.065 1.00 51.34 H new ATOM 416 N ALA A 25 3.797 7.749 -3.154 1.00 1.01 N ATOM 417 CA ALA A 25 4.315 9.071 -3.488 1.00 2.11 C ATOM 418 C ALA A 25 4.246 9.324 -4.989 1.00 74.13 C ATOM 419 O ALA A 25 4.062 10.460 -5.430 1.00 64.24 O ATOM 420 CB ALA A 25 5.745 9.218 -2.990 1.00 3.32 C ATOM 0 H ALA A 25 4.514 7.058 -2.934 1.00 1.01 H new ATOM 0 HA ALA A 25 3.691 9.815 -2.992 1.00 2.11 H new ATOM 0 HB1 ALA A 25 6.119 10.209 -3.246 1.00 3.32 H new ATOM 0 HB2 ALA A 25 5.768 9.090 -1.908 1.00 3.32 H new ATOM 0 HB3 ALA A 25 6.373 8.461 -3.459 1.00 3.32 H new ATOM 426 N LEU A 26 4.396 8.261 -5.771 1.00 73.21 N ATOM 427 CA LEU A 26 4.351 8.368 -7.225 1.00 75.23 C ATOM 428 C LEU A 26 2.919 8.239 -7.738 1.00 2.14 C ATOM 429 O LEU A 26 2.410 9.128 -8.420 1.00 63.11 O ATOM 430 CB LEU A 26 5.232 7.292 -7.864 1.00 14.42 C ATOM 431 CG LEU A 26 5.677 7.555 -9.302 1.00 40.31 C ATOM 432 CD1 LEU A 26 7.178 7.798 -9.360 1.00 54.32 C ATOM 433 CD2 LEU A 26 5.288 6.393 -10.203 1.00 65.11 C ATOM 0 H LEU A 26 4.550 7.315 -5.423 1.00 73.21 H new ATOM 0 HA LEU A 26 4.730 9.352 -7.503 1.00 75.23 H new ATOM 0 HB2 LEU A 26 6.122 7.166 -7.247 1.00 14.42 H new ATOM 0 HB3 LEU A 26 4.691 6.346 -7.840 1.00 14.42 H new ATOM 0 HG LEU A 26 5.170 8.451 -9.660 1.00 40.31 H new ATOM 0 HD11 LEU A 26 7.477 7.983 -10.392 1.00 54.32 H new ATOM 0 HD12 LEU A 26 7.430 8.664 -8.748 1.00 54.32 H new ATOM 0 HD13 LEU A 26 7.703 6.921 -8.982 1.00 54.32 H new ATOM 0 HD21 LEU A 26 5.613 6.599 -11.223 1.00 65.11 H new ATOM 0 HD22 LEU A 26 5.766 5.480 -9.847 1.00 65.11 H new ATOM 0 HD23 LEU A 26 4.206 6.266 -10.186 1.00 65.11 H new ATOM 445 N LYS A 27 2.275 7.128 -7.401 1.00 73.44 N ATOM 446 CA LYS A 27 0.901 6.882 -7.823 1.00 51.14 C ATOM 447 C LYS A 27 -0.040 7.941 -7.257 1.00 1.23 C ATOM 448 O LYS A 27 -0.877 8.490 -7.973 1.00 72.12 O ATOM 449 CB LYS A 27 0.448 5.491 -7.375 1.00 23.31 C ATOM 450 CG LYS A 27 1.312 4.365 -7.919 1.00 55.23 C ATOM 451 CD LYS A 27 1.042 4.119 -9.394 1.00 30.41 C ATOM 452 CE LYS A 27 1.703 2.836 -9.875 1.00 30.35 C ATOM 453 NZ LYS A 27 2.645 3.086 -11.000 1.00 72.25 N ATOM 0 H LYS A 27 2.682 6.383 -6.836 1.00 73.44 H new ATOM 0 HA LYS A 27 0.868 6.935 -8.911 1.00 51.14 H new ATOM 0 HB2 LYS A 27 0.455 5.449 -6.286 1.00 23.31 H new ATOM 0 HB3 LYS A 27 -0.582 5.333 -7.694 1.00 23.31 H new ATOM 0 HG2 LYS A 27 2.364 4.611 -7.777 1.00 55.23 H new ATOM 0 HG3 LYS A 27 1.119 3.452 -7.355 1.00 55.23 H new ATOM 0 HD2 LYS A 27 -0.033 4.061 -9.564 1.00 30.41 H new ATOM 0 HD3 LYS A 27 1.412 4.961 -9.978 1.00 30.41 H new ATOM 0 HE2 LYS A 27 2.240 2.372 -9.048 1.00 30.35 H new ATOM 0 HE3 LYS A 27 0.936 2.130 -10.193 1.00 30.35 H new ATOM 0 HZ1 LYS A 27 3.075 2.187 -11.299 1.00 72.25 H new ATOM 0 HZ2 LYS A 27 2.128 3.505 -11.799 1.00 72.25 H new ATOM 0 HZ3 LYS A 27 3.391 3.740 -10.689 1.00 72.25 H new ATOM 467 N LYS A 28 0.105 8.225 -5.967 1.00 74.43 N ATOM 468 CA LYS A 28 -0.730 9.220 -5.304 1.00 2.41 C ATOM 469 C LYS A 28 -2.209 8.901 -5.489 1.00 30.40 C ATOM 470 O LYS A 28 -2.930 9.582 -6.217 1.00 34.15 O ATOM 471 CB LYS A 28 -0.426 10.616 -5.853 1.00 11.44 C ATOM 472 CG LYS A 28 0.992 11.084 -5.577 1.00 72.44 C ATOM 473 CD LYS A 28 1.081 11.853 -4.270 1.00 44.23 C ATOM 474 CE LYS A 28 1.910 13.120 -4.425 1.00 12.34 C ATOM 475 NZ LYS A 28 1.402 14.223 -3.562 1.00 72.22 N ATOM 0 H LYS A 28 0.793 7.780 -5.360 1.00 74.43 H new ATOM 0 HA LYS A 28 -0.503 9.197 -4.238 1.00 2.41 H new ATOM 0 HB2 LYS A 28 -0.597 10.619 -6.929 1.00 11.44 H new ATOM 0 HB3 LYS A 28 -1.126 11.329 -5.417 1.00 11.44 H new ATOM 0 HG2 LYS A 28 1.659 10.223 -5.540 1.00 72.44 H new ATOM 0 HG3 LYS A 28 1.333 11.717 -6.396 1.00 72.44 H new ATOM 0 HD2 LYS A 28 0.078 12.112 -3.930 1.00 44.23 H new ATOM 0 HD3 LYS A 28 1.524 11.218 -3.502 1.00 44.23 H new ATOM 0 HE2 LYS A 28 2.948 12.908 -4.170 1.00 12.34 H new ATOM 0 HE3 LYS A 28 1.896 13.438 -5.467 1.00 12.34 H new ATOM 0 HZ1 LYS A 28 1.993 15.069 -3.696 1.00 72.22 H new ATOM 0 HZ2 LYS A 28 0.419 14.443 -3.822 1.00 72.22 H new ATOM 0 HZ3 LYS A 28 1.439 13.929 -2.565 1.00 72.22 H new ATOM 489 N PRO A 29 -2.675 7.839 -4.813 1.00 23.11 N ATOM 490 CA PRO A 29 -4.073 7.406 -4.885 1.00 53.42 C ATOM 491 C PRO A 29 -5.019 8.383 -4.195 1.00 10.32 C ATOM 492 O PRO A 29 -4.581 9.293 -3.491 1.00 74.31 O ATOM 493 CB PRO A 29 -4.066 6.062 -4.153 1.00 55.15 C ATOM 494 CG PRO A 29 -2.904 6.141 -3.226 1.00 62.21 C ATOM 495 CD PRO A 29 -1.872 6.981 -3.927 1.00 20.01 C ATOM 0 HA PRO A 29 -4.428 7.345 -5.914 1.00 53.42 H new ATOM 0 HB2 PRO A 29 -4.997 5.903 -3.608 1.00 55.15 H new ATOM 0 HB3 PRO A 29 -3.960 5.232 -4.851 1.00 55.15 H new ATOM 0 HG2 PRO A 29 -3.193 6.590 -2.276 1.00 62.21 H new ATOM 0 HG3 PRO A 29 -2.514 5.148 -3.004 1.00 62.21 H new ATOM 0 HD2 PRO A 29 -1.286 7.569 -3.221 1.00 20.01 H new ATOM 0 HD3 PRO A 29 -1.170 6.367 -4.491 1.00 20.01 H new ATOM 503 N SER A 30 -6.317 8.189 -4.402 1.00 15.22 N ATOM 504 CA SER A 30 -7.326 9.056 -3.802 1.00 64.24 C ATOM 505 C SER A 30 -8.408 8.233 -3.111 1.00 72.10 C ATOM 506 O SER A 30 -9.600 8.454 -3.322 1.00 61.22 O ATOM 507 CB SER A 30 -7.955 9.955 -4.869 1.00 2.13 C ATOM 508 OG SER A 30 -6.967 10.722 -5.536 1.00 50.34 O ATOM 0 H SER A 30 -6.696 7.439 -4.981 1.00 15.22 H new ATOM 0 HA SER A 30 -6.836 9.680 -3.054 1.00 64.24 H new ATOM 0 HB2 SER A 30 -8.495 9.344 -5.592 1.00 2.13 H new ATOM 0 HB3 SER A 30 -8.684 10.619 -4.406 1.00 2.13 H new ATOM 0 HG SER A 30 -7.394 11.287 -6.214 1.00 50.34 H new ATOM 514 N ALA A 31 -7.983 7.282 -2.285 1.00 52.51 N ATOM 515 CA ALA A 31 -8.915 6.428 -1.561 1.00 72.35 C ATOM 516 C ALA A 31 -9.824 5.669 -2.522 1.00 14.14 C ATOM 517 O ALA A 31 -11.002 5.998 -2.666 1.00 43.14 O ATOM 518 CB ALA A 31 -9.743 7.254 -0.588 1.00 62.11 C ATOM 0 H ALA A 31 -6.999 7.084 -2.101 1.00 52.51 H new ATOM 0 HA ALA A 31 -8.336 5.697 -0.997 1.00 72.35 H new ATOM 0 HB1 ALA A 31 -10.435 6.602 -0.054 1.00 62.11 H new ATOM 0 HB2 ALA A 31 -9.082 7.745 0.127 1.00 62.11 H new ATOM 0 HB3 ALA A 31 -10.306 8.008 -1.138 1.00 62.11 H new ATOM 524 N SER A 32 -9.271 4.654 -3.176 1.00 53.24 N ATOM 525 CA SER A 32 -10.031 3.852 -4.128 1.00 74.21 C ATOM 526 C SER A 32 -9.452 2.445 -4.239 1.00 5.10 C ATOM 527 O SER A 32 -8.259 2.272 -4.493 1.00 3.24 O ATOM 528 CB SER A 32 -10.038 4.523 -5.502 1.00 51.03 C ATOM 529 OG SER A 32 -11.349 4.917 -5.871 1.00 51.44 O ATOM 0 H SER A 32 -8.299 4.367 -3.064 1.00 53.24 H new ATOM 0 HA SER A 32 -11.056 3.776 -3.764 1.00 74.21 H new ATOM 0 HB2 SER A 32 -9.383 5.394 -5.488 1.00 51.03 H new ATOM 0 HB3 SER A 32 -9.638 3.836 -6.248 1.00 51.03 H new ATOM 0 HG SER A 32 -11.326 5.345 -6.752 1.00 51.44 H new ATOM 535 N ASP A 33 -10.303 1.444 -4.047 1.00 62.01 N ATOM 536 CA ASP A 33 -9.877 0.052 -4.126 1.00 21.01 C ATOM 537 C ASP A 33 -9.217 -0.239 -5.471 1.00 0.14 C ATOM 538 O ASP A 33 -8.357 -1.112 -5.575 1.00 61.43 O ATOM 539 CB ASP A 33 -11.070 -0.882 -3.917 1.00 64.00 C ATOM 540 CG ASP A 33 -11.911 -1.036 -5.169 1.00 41.01 C ATOM 541 OD1 ASP A 33 -12.523 -0.035 -5.599 1.00 33.42 O ATOM 542 OD2 ASP A 33 -11.955 -2.155 -5.719 1.00 35.24 O ATOM 0 H ASP A 33 -11.293 1.571 -3.835 1.00 62.01 H new ATOM 0 HA ASP A 33 -9.146 -0.123 -3.337 1.00 21.01 H new ATOM 0 HB2 ASP A 33 -10.710 -1.861 -3.602 1.00 64.00 H new ATOM 0 HB3 ASP A 33 -11.693 -0.496 -3.110 1.00 64.00 H new ATOM 547 N ALA A 34 -9.626 0.499 -6.497 1.00 54.51 N ATOM 548 CA ALA A 34 -9.074 0.322 -7.834 1.00 34.34 C ATOM 549 C ALA A 34 -7.715 0.999 -7.961 1.00 23.42 C ATOM 550 O ALA A 34 -6.840 0.527 -8.689 1.00 73.32 O ATOM 551 CB ALA A 34 -10.037 0.867 -8.878 1.00 41.14 C ATOM 0 H ALA A 34 -10.338 1.226 -6.428 1.00 54.51 H new ATOM 0 HA ALA A 34 -8.936 -0.746 -8.005 1.00 34.34 H new ATOM 0 HB1 ALA A 34 -9.612 0.728 -9.872 1.00 41.14 H new ATOM 0 HB2 ALA A 34 -10.986 0.334 -8.811 1.00 41.14 H new ATOM 0 HB3 ALA A 34 -10.204 1.929 -8.700 1.00 41.14 H new ATOM 557 N ASP A 35 -7.542 2.108 -7.250 1.00 32.11 N ATOM 558 CA ASP A 35 -6.287 2.850 -7.283 1.00 62.11 C ATOM 559 C ASP A 35 -5.192 2.099 -6.532 1.00 22.13 C ATOM 560 O ASP A 35 -4.073 1.955 -7.027 1.00 0.44 O ATOM 561 CB ASP A 35 -6.476 4.241 -6.677 1.00 30.22 C ATOM 562 CG ASP A 35 -6.513 5.331 -7.729 1.00 4.40 C ATOM 563 OD1 ASP A 35 -6.907 5.036 -8.876 1.00 74.33 O ATOM 564 OD2 ASP A 35 -6.146 6.481 -7.406 1.00 24.52 O ATOM 0 H ASP A 35 -8.255 2.513 -6.644 1.00 32.11 H new ATOM 0 HA ASP A 35 -5.983 2.954 -8.324 1.00 62.11 H new ATOM 0 HB2 ASP A 35 -7.403 4.262 -6.104 1.00 30.22 H new ATOM 0 HB3 ASP A 35 -5.665 4.443 -5.978 1.00 30.22 H new ATOM 569 N TRP A 36 -5.521 1.624 -5.337 1.00 62.31 N ATOM 570 CA TRP A 36 -4.564 0.888 -4.517 1.00 61.23 C ATOM 571 C TRP A 36 -4.064 -0.354 -5.247 1.00 23.14 C ATOM 572 O TRP A 36 -2.963 -0.840 -4.983 1.00 73.35 O ATOM 573 CB TRP A 36 -5.202 0.491 -3.185 1.00 20.40 C ATOM 574 CG TRP A 36 -5.088 1.551 -2.132 1.00 72.03 C ATOM 575 CD1 TRP A 36 -6.040 2.469 -1.788 1.00 23.12 C ATOM 576 CD2 TRP A 36 -3.960 1.804 -1.289 1.00 1.33 C ATOM 577 NE1 TRP A 36 -5.570 3.278 -0.781 1.00 41.32 N ATOM 578 CE2 TRP A 36 -4.297 2.890 -0.457 1.00 34.34 C ATOM 579 CE3 TRP A 36 -2.699 1.219 -1.153 1.00 65.44 C ATOM 580 CZ2 TRP A 36 -3.417 3.400 0.494 1.00 41.50 C ATOM 581 CZ3 TRP A 36 -1.826 1.726 -0.210 1.00 1.15 C ATOM 582 CH2 TRP A 36 -2.188 2.807 0.605 1.00 53.13 C ATOM 0 H TRP A 36 -6.442 1.735 -4.913 1.00 62.31 H new ATOM 0 HA TRP A 36 -3.712 1.540 -4.323 1.00 61.23 H new ATOM 0 HB2 TRP A 36 -6.255 0.263 -3.349 1.00 20.40 H new ATOM 0 HB3 TRP A 36 -4.731 -0.423 -2.823 1.00 20.40 H new ATOM 0 HD1 TRP A 36 -7.017 2.547 -2.241 1.00 23.12 H new ATOM 0 HE1 TRP A 36 -6.085 4.043 -0.346 1.00 41.32 H new ATOM 0 HE3 TRP A 36 -2.411 0.384 -1.775 1.00 65.44 H new ATOM 0 HZ2 TRP A 36 -3.694 4.234 1.122 1.00 41.50 H new ATOM 0 HZ3 TRP A 36 -0.848 1.282 -0.099 1.00 1.15 H new ATOM 0 HH2 TRP A 36 -1.484 3.179 1.335 1.00 53.13 H new ATOM 593 N THR A 37 -4.878 -0.864 -6.165 1.00 35.23 N ATOM 594 CA THR A 37 -4.519 -2.051 -6.931 1.00 44.12 C ATOM 595 C THR A 37 -3.176 -1.867 -7.630 1.00 54.14 C ATOM 596 O THR A 37 -2.343 -2.773 -7.640 1.00 30.04 O ATOM 597 CB THR A 37 -5.592 -2.386 -7.984 1.00 43.21 C ATOM 598 OG1 THR A 37 -6.868 -2.540 -7.352 1.00 24.41 O ATOM 599 CG2 THR A 37 -5.234 -3.659 -8.735 1.00 3.12 C ATOM 0 H THR A 37 -5.791 -0.473 -6.397 1.00 35.23 H new ATOM 0 HA THR A 37 -4.447 -2.876 -6.222 1.00 44.12 H new ATOM 0 HB THR A 37 -5.639 -1.564 -8.698 1.00 43.21 H new ATOM 0 HG1 THR A 37 -7.106 -1.710 -6.889 1.00 24.41 H new ATOM 0 HG21 THR A 37 -6.006 -3.875 -9.473 1.00 3.12 H new ATOM 0 HG22 THR A 37 -4.277 -3.527 -9.239 1.00 3.12 H new ATOM 0 HG23 THR A 37 -5.162 -4.488 -8.031 1.00 3.12 H new ATOM 607 N GLU A 38 -2.974 -0.691 -8.215 1.00 11.45 N ATOM 608 CA GLU A 38 -1.732 -0.390 -8.916 1.00 52.12 C ATOM 609 C GLU A 38 -0.598 -0.133 -7.928 1.00 22.10 C ATOM 610 O GLU A 38 0.555 -0.477 -8.188 1.00 44.20 O ATOM 611 CB GLU A 38 -1.916 0.827 -9.826 1.00 72.51 C ATOM 612 CG GLU A 38 -2.775 0.549 -11.047 1.00 72.33 C ATOM 613 CD GLU A 38 -3.739 1.679 -11.353 1.00 21.04 C ATOM 614 OE1 GLU A 38 -3.269 2.791 -11.673 1.00 34.34 O ATOM 615 OE2 GLU A 38 -4.965 1.451 -11.270 1.00 23.12 O ATOM 0 H GLU A 38 -3.655 0.069 -8.217 1.00 11.45 H new ATOM 0 HA GLU A 38 -1.470 -1.255 -9.526 1.00 52.12 H new ATOM 0 HB2 GLU A 38 -2.368 1.635 -9.251 1.00 72.51 H new ATOM 0 HB3 GLU A 38 -0.937 1.177 -10.153 1.00 72.51 H new ATOM 0 HG2 GLU A 38 -2.130 0.383 -11.910 1.00 72.33 H new ATOM 0 HG3 GLU A 38 -3.338 -0.371 -10.888 1.00 72.33 H new ATOM 622 N VAL A 39 -0.934 0.473 -6.794 1.00 3.40 N ATOM 623 CA VAL A 39 0.055 0.776 -5.767 1.00 20.54 C ATOM 624 C VAL A 39 0.630 -0.501 -5.164 1.00 72.23 C ATOM 625 O VAL A 39 1.846 -0.651 -5.044 1.00 25.40 O ATOM 626 CB VAL A 39 -0.550 1.635 -4.641 1.00 31.44 C ATOM 627 CG1 VAL A 39 0.487 1.908 -3.561 1.00 53.42 C ATOM 628 CG2 VAL A 39 -1.104 2.935 -5.202 1.00 1.11 C ATOM 0 H VAL A 39 -1.884 0.764 -6.563 1.00 3.40 H new ATOM 0 HA VAL A 39 0.854 1.337 -6.252 1.00 20.54 H new ATOM 0 HB VAL A 39 -1.373 1.082 -4.188 1.00 31.44 H new ATOM 0 HG11 VAL A 39 0.041 2.516 -2.774 1.00 53.42 H new ATOM 0 HG12 VAL A 39 0.830 0.963 -3.139 1.00 53.42 H new ATOM 0 HG13 VAL A 39 1.333 2.440 -3.995 1.00 53.42 H new ATOM 0 HG21 VAL A 39 -1.528 3.529 -4.392 1.00 1.11 H new ATOM 0 HG22 VAL A 39 -0.302 3.495 -5.682 1.00 1.11 H new ATOM 0 HG23 VAL A 39 -1.881 2.714 -5.934 1.00 1.11 H new ATOM 638 N LEU A 40 -0.252 -1.420 -4.787 1.00 1.31 N ATOM 639 CA LEU A 40 0.167 -2.686 -4.197 1.00 24.13 C ATOM 640 C LEU A 40 0.622 -3.666 -5.274 1.00 4.54 C ATOM 641 O LEU A 40 1.330 -4.631 -4.989 1.00 71.35 O ATOM 642 CB LEU A 40 -0.978 -3.298 -3.386 1.00 2.43 C ATOM 643 CG LEU A 40 -1.874 -4.288 -4.132 1.00 2.50 C ATOM 644 CD1 LEU A 40 -1.325 -5.700 -4.011 1.00 64.11 C ATOM 645 CD2 LEU A 40 -3.299 -4.219 -3.603 1.00 25.14 C ATOM 0 H LEU A 40 -1.262 -1.312 -4.880 1.00 1.31 H new ATOM 0 HA LEU A 40 1.009 -2.487 -3.534 1.00 24.13 H new ATOM 0 HB2 LEU A 40 -0.553 -3.805 -2.520 1.00 2.43 H new ATOM 0 HB3 LEU A 40 -1.602 -2.488 -3.007 1.00 2.43 H new ATOM 0 HG LEU A 40 -1.886 -4.015 -5.187 1.00 2.50 H new ATOM 0 HD11 LEU A 40 -1.975 -6.391 -4.548 1.00 64.11 H new ATOM 0 HD12 LEU A 40 -0.323 -5.739 -4.438 1.00 64.11 H new ATOM 0 HD13 LEU A 40 -1.282 -5.985 -2.960 1.00 64.11 H new ATOM 0 HD21 LEU A 40 -3.923 -4.930 -4.145 1.00 25.14 H new ATOM 0 HD22 LEU A 40 -3.305 -4.466 -2.541 1.00 25.14 H new ATOM 0 HD23 LEU A 40 -3.691 -3.212 -3.743 1.00 25.14 H new ATOM 657 N ARG A 41 0.212 -3.407 -6.511 1.00 73.35 N ATOM 658 CA ARG A 41 0.578 -4.265 -7.632 1.00 23.40 C ATOM 659 C ARG A 41 2.087 -4.494 -7.671 1.00 34.55 C ATOM 660 O ARG A 41 2.551 -5.635 -7.660 1.00 64.44 O ATOM 661 CB ARG A 41 0.112 -3.645 -8.950 1.00 64.15 C ATOM 662 CG ARG A 41 -0.929 -4.478 -9.681 1.00 5.41 C ATOM 663 CD ARG A 41 -1.385 -3.800 -10.963 1.00 45.14 C ATOM 664 NE ARG A 41 -1.416 -4.727 -12.092 1.00 22.23 N ATOM 665 CZ ARG A 41 -2.098 -4.502 -13.209 1.00 73.13 C ATOM 666 NH1 ARG A 41 -2.801 -3.386 -13.346 1.00 75.55 N ATOM 667 NH2 ARG A 41 -2.078 -5.394 -14.191 1.00 2.31 N ATOM 0 H ARG A 41 -0.373 -2.611 -6.763 1.00 73.35 H new ATOM 0 HA ARG A 41 0.084 -5.227 -7.497 1.00 23.40 H new ATOM 0 HB2 ARG A 41 -0.301 -2.656 -8.751 1.00 64.15 H new ATOM 0 HB3 ARG A 41 0.975 -3.505 -9.601 1.00 64.15 H new ATOM 0 HG2 ARG A 41 -0.514 -5.458 -9.915 1.00 5.41 H new ATOM 0 HG3 ARG A 41 -1.788 -4.643 -9.030 1.00 5.41 H new ATOM 0 HD2 ARG A 41 -2.378 -3.376 -10.815 1.00 45.14 H new ATOM 0 HD3 ARG A 41 -0.715 -2.971 -11.193 1.00 45.14 H new ATOM 0 HE ARG A 41 -0.885 -5.595 -12.018 1.00 22.23 H new ATOM 0 HH11 ARG A 41 -2.819 -2.699 -12.593 1.00 75.55 H new ATOM 0 HH12 ARG A 41 -3.324 -3.215 -14.205 1.00 75.55 H new ATOM 0 HH21 ARG A 41 -1.538 -6.254 -14.088 1.00 2.31 H new ATOM 0 HH22 ARG A 41 -2.602 -5.220 -15.049 1.00 2.31 H new ATOM 681 N LEU A 42 2.844 -3.405 -7.716 1.00 32.33 N ATOM 682 CA LEU A 42 4.300 -3.487 -7.756 1.00 12.25 C ATOM 683 C LEU A 42 4.837 -4.243 -6.545 1.00 2.12 C ATOM 684 O LEU A 42 5.943 -4.784 -6.578 1.00 30.12 O ATOM 685 CB LEU A 42 4.908 -2.084 -7.806 1.00 52.53 C ATOM 686 CG LEU A 42 5.365 -1.599 -9.183 1.00 32.45 C ATOM 687 CD1 LEU A 42 4.226 -1.690 -10.186 1.00 32.32 C ATOM 688 CD2 LEU A 42 5.891 -0.174 -9.097 1.00 62.24 C ATOM 0 H LEU A 42 2.475 -2.454 -7.726 1.00 32.33 H new ATOM 0 HA LEU A 42 4.584 -4.032 -8.656 1.00 12.25 H new ATOM 0 HB2 LEU A 42 4.174 -1.377 -7.419 1.00 52.53 H new ATOM 0 HB3 LEU A 42 5.763 -2.056 -7.131 1.00 52.53 H new ATOM 0 HG LEU A 42 6.174 -2.244 -9.525 1.00 32.45 H new ATOM 0 HD11 LEU A 42 4.570 -1.341 -11.160 1.00 32.32 H new ATOM 0 HD12 LEU A 42 3.895 -2.725 -10.268 1.00 32.32 H new ATOM 0 HD13 LEU A 42 3.395 -1.069 -9.851 1.00 32.32 H new ATOM 0 HD21 LEU A 42 6.212 0.156 -10.085 1.00 62.24 H new ATOM 0 HD22 LEU A 42 5.102 0.484 -8.734 1.00 62.24 H new ATOM 0 HD23 LEU A 42 6.737 -0.139 -8.410 1.00 62.24 H new ATOM 700 N LEU A 43 4.046 -4.280 -5.478 1.00 41.02 N ATOM 701 CA LEU A 43 4.441 -4.973 -4.257 1.00 13.12 C ATOM 702 C LEU A 43 3.951 -6.417 -4.268 1.00 4.12 C ATOM 703 O LEU A 43 4.386 -7.236 -3.459 1.00 15.24 O ATOM 704 CB LEU A 43 3.886 -4.244 -3.032 1.00 0.32 C ATOM 705 CG LEU A 43 4.922 -3.634 -2.087 1.00 3.40 C ATOM 706 CD1 LEU A 43 4.243 -3.019 -0.874 1.00 32.12 C ATOM 707 CD2 LEU A 43 5.937 -4.683 -1.659 1.00 31.21 C ATOM 0 H LEU A 43 3.128 -3.838 -5.434 1.00 41.02 H new ATOM 0 HA LEU A 43 5.530 -4.978 -4.207 1.00 13.12 H new ATOM 0 HB2 LEU A 43 3.225 -3.449 -3.376 1.00 0.32 H new ATOM 0 HB3 LEU A 43 3.273 -4.944 -2.464 1.00 0.32 H new ATOM 0 HG LEU A 43 5.450 -2.844 -2.620 1.00 3.40 H new ATOM 0 HD11 LEU A 43 4.997 -2.590 -0.214 1.00 32.12 H new ATOM 0 HD12 LEU A 43 3.557 -2.236 -1.199 1.00 32.12 H new ATOM 0 HD13 LEU A 43 3.687 -3.789 -0.339 1.00 32.12 H new ATOM 0 HD21 LEU A 43 6.666 -4.231 -0.987 1.00 31.21 H new ATOM 0 HD22 LEU A 43 5.425 -5.496 -1.145 1.00 31.21 H new ATOM 0 HD23 LEU A 43 6.448 -5.075 -2.538 1.00 31.21 H new ATOM 719 N ALA A 44 3.046 -6.723 -5.192 1.00 3.34 N ATOM 720 CA ALA A 44 2.501 -8.070 -5.311 1.00 12.35 C ATOM 721 C ALA A 44 3.615 -9.106 -5.413 1.00 15.35 C ATOM 722 O ALA A 44 3.418 -10.278 -5.095 1.00 73.20 O ATOM 723 CB ALA A 44 1.580 -8.160 -6.519 1.00 21.33 C ATOM 0 H ALA A 44 2.675 -6.056 -5.869 1.00 3.34 H new ATOM 0 HA ALA A 44 1.924 -8.284 -4.411 1.00 12.35 H new ATOM 0 HB1 ALA A 44 1.180 -9.171 -6.597 1.00 21.33 H new ATOM 0 HB2 ALA A 44 0.759 -7.452 -6.404 1.00 21.33 H new ATOM 0 HB3 ALA A 44 2.141 -7.921 -7.423 1.00 21.33 H new ATOM 729 N LYS A 45 4.786 -8.666 -5.859 1.00 5.54 N ATOM 730 CA LYS A 45 5.934 -9.555 -6.002 1.00 50.41 C ATOM 731 C LYS A 45 6.298 -10.193 -4.666 1.00 12.11 C ATOM 732 O LYS A 45 6.965 -11.226 -4.624 1.00 2.31 O ATOM 733 CB LYS A 45 7.136 -8.785 -6.557 1.00 35.34 C ATOM 734 CG LYS A 45 7.244 -8.836 -8.070 1.00 53.22 C ATOM 735 CD LYS A 45 8.084 -7.689 -8.608 1.00 10.03 C ATOM 736 CE LYS A 45 7.510 -7.137 -9.903 1.00 61.31 C ATOM 737 NZ LYS A 45 8.425 -6.148 -10.538 1.00 41.21 N ATOM 0 H LYS A 45 4.966 -7.699 -6.128 1.00 5.54 H new ATOM 0 HA LYS A 45 5.664 -10.347 -6.701 1.00 50.41 H new ATOM 0 HB2 LYS A 45 7.068 -7.744 -6.241 1.00 35.34 H new ATOM 0 HB3 LYS A 45 8.049 -9.191 -6.122 1.00 35.34 H new ATOM 0 HG2 LYS A 45 7.686 -9.785 -8.372 1.00 53.22 H new ATOM 0 HG3 LYS A 45 6.247 -8.795 -8.508 1.00 53.22 H new ATOM 0 HD2 LYS A 45 8.135 -6.894 -7.864 1.00 10.03 H new ATOM 0 HD3 LYS A 45 9.104 -8.033 -8.778 1.00 10.03 H new ATOM 0 HE2 LYS A 45 7.324 -7.957 -10.596 1.00 61.31 H new ATOM 0 HE3 LYS A 45 6.548 -6.665 -9.702 1.00 61.31 H new ATOM 0 HZ1 LYS A 45 7.998 -5.795 -11.418 1.00 41.21 H new ATOM 0 HZ2 LYS A 45 8.583 -5.353 -9.887 1.00 41.21 H new ATOM 0 HZ3 LYS A 45 9.334 -6.605 -10.753 1.00 41.21 H new ATOM 751 N GLU A 46 5.853 -9.572 -3.578 1.00 64.21 N ATOM 752 CA GLU A 46 6.134 -10.081 -2.240 1.00 74.55 C ATOM 753 C GLU A 46 4.960 -10.903 -1.715 1.00 61.45 C ATOM 754 O GLU A 46 5.028 -11.480 -0.631 1.00 35.44 O ATOM 755 CB GLU A 46 6.430 -8.926 -1.282 1.00 23.21 C ATOM 756 CG GLU A 46 5.186 -8.206 -0.793 1.00 14.40 C ATOM 757 CD GLU A 46 4.763 -8.646 0.595 1.00 71.23 C ATOM 758 OE1 GLU A 46 5.468 -8.302 1.566 1.00 31.22 O ATOM 759 OE2 GLU A 46 3.728 -9.336 0.709 1.00 31.15 O ATOM 0 H GLU A 46 5.297 -8.717 -3.596 1.00 64.21 H new ATOM 0 HA GLU A 46 7.010 -10.726 -2.301 1.00 74.55 H new ATOM 0 HB2 GLU A 46 6.979 -9.310 -0.422 1.00 23.21 H new ATOM 0 HB3 GLU A 46 7.082 -8.209 -1.781 1.00 23.21 H new ATOM 0 HG2 GLU A 46 5.371 -7.132 -0.789 1.00 14.40 H new ATOM 0 HG3 GLU A 46 4.369 -8.386 -1.492 1.00 14.40 H new ATOM 766 N GLY A 47 3.882 -10.951 -2.493 1.00 21.23 N ATOM 767 CA GLY A 47 2.709 -11.704 -2.090 1.00 53.51 C ATOM 768 C GLY A 47 1.723 -10.863 -1.302 1.00 65.43 C ATOM 769 O GLY A 47 1.037 -11.368 -0.414 1.00 73.10 O ATOM 0 H GLY A 47 3.801 -10.482 -3.395 1.00 21.23 H new ATOM 0 HA2 GLY A 47 2.215 -12.103 -2.976 1.00 53.51 H new ATOM 0 HA3 GLY A 47 3.018 -12.557 -1.486 1.00 53.51 H new ATOM 773 N VAL A 48 1.655 -9.575 -1.625 1.00 72.24 N ATOM 774 CA VAL A 48 0.748 -8.663 -0.941 1.00 73.02 C ATOM 775 C VAL A 48 -0.707 -9.010 -1.238 1.00 0.24 C ATOM 776 O VAL A 48 -1.053 -9.381 -2.359 1.00 71.15 O ATOM 777 CB VAL A 48 1.008 -7.200 -1.351 1.00 25.45 C ATOM 778 CG1 VAL A 48 -0.100 -6.296 -0.833 1.00 2.33 C ATOM 779 CG2 VAL A 48 2.366 -6.740 -0.842 1.00 3.13 C ATOM 0 H VAL A 48 2.218 -9.140 -2.356 1.00 72.24 H new ATOM 0 HA VAL A 48 0.935 -8.773 0.127 1.00 73.02 H new ATOM 0 HB VAL A 48 1.013 -7.139 -2.439 1.00 25.45 H new ATOM 0 HG11 VAL A 48 0.100 -5.267 -1.132 1.00 2.33 H new ATOM 0 HG12 VAL A 48 -1.055 -6.616 -1.250 1.00 2.33 H new ATOM 0 HG13 VAL A 48 -0.140 -6.357 0.255 1.00 2.33 H new ATOM 0 HG21 VAL A 48 2.535 -5.705 -1.140 1.00 3.13 H new ATOM 0 HG22 VAL A 48 2.391 -6.814 0.245 1.00 3.13 H new ATOM 0 HG23 VAL A 48 3.147 -7.371 -1.266 1.00 3.13 H new ATOM 789 N VAL A 49 -1.557 -8.886 -0.223 1.00 75.02 N ATOM 790 CA VAL A 49 -2.976 -9.185 -0.375 1.00 75.11 C ATOM 791 C VAL A 49 -3.704 -8.052 -1.089 1.00 53.31 C ATOM 792 O VAL A 49 -3.122 -7.003 -1.361 1.00 43.22 O ATOM 793 CB VAL A 49 -3.647 -9.431 0.990 1.00 61.40 C ATOM 794 CG1 VAL A 49 -3.119 -10.710 1.622 1.00 14.44 C ATOM 795 CG2 VAL A 49 -3.429 -8.241 1.913 1.00 53.14 C ATOM 0 H VAL A 49 -1.288 -8.581 0.712 1.00 75.02 H new ATOM 0 HA VAL A 49 -3.045 -10.092 -0.975 1.00 75.11 H new ATOM 0 HB VAL A 49 -4.719 -9.548 0.832 1.00 61.40 H new ATOM 0 HG11 VAL A 49 -3.604 -10.867 2.585 1.00 14.44 H new ATOM 0 HG12 VAL A 49 -3.332 -11.554 0.966 1.00 14.44 H new ATOM 0 HG13 VAL A 49 -2.042 -10.626 1.768 1.00 14.44 H new ATOM 0 HG21 VAL A 49 -3.910 -8.432 2.873 1.00 53.14 H new ATOM 0 HG22 VAL A 49 -2.360 -8.090 2.066 1.00 53.14 H new ATOM 0 HG23 VAL A 49 -3.861 -7.347 1.462 1.00 53.14 H new ATOM 805 N GLU A 50 -4.980 -8.272 -1.390 1.00 14.11 N ATOM 806 CA GLU A 50 -5.787 -7.268 -2.073 1.00 42.11 C ATOM 807 C GLU A 50 -5.611 -5.896 -1.427 1.00 42.54 C ATOM 808 O GLU A 50 -5.202 -5.774 -0.273 1.00 43.40 O ATOM 809 CB GLU A 50 -7.264 -7.667 -2.051 1.00 71.25 C ATOM 810 CG GLU A 50 -7.717 -8.253 -0.725 1.00 14.13 C ATOM 811 CD GLU A 50 -9.182 -7.985 -0.438 1.00 64.04 C ATOM 812 OE1 GLU A 50 -9.926 -7.677 -1.393 1.00 50.13 O ATOM 813 OE2 GLU A 50 -9.584 -8.083 0.739 1.00 33.23 O ATOM 0 H GLU A 50 -5.477 -9.136 -1.172 1.00 14.11 H new ATOM 0 HA GLU A 50 -5.448 -7.210 -3.107 1.00 42.11 H new ATOM 0 HB2 GLU A 50 -7.872 -6.791 -2.278 1.00 71.25 H new ATOM 0 HB3 GLU A 50 -7.447 -8.395 -2.841 1.00 71.25 H new ATOM 0 HG2 GLU A 50 -7.542 -9.329 -0.729 1.00 14.13 H new ATOM 0 HG3 GLU A 50 -7.111 -7.835 0.079 1.00 14.13 H new ATOM 820 N PRO A 51 -5.925 -4.839 -2.190 1.00 53.34 N ATOM 821 CA PRO A 51 -5.809 -3.457 -1.716 1.00 32.25 C ATOM 822 C PRO A 51 -6.848 -3.121 -0.651 1.00 2.05 C ATOM 823 O PRO A 51 -6.742 -2.104 0.033 1.00 14.34 O ATOM 824 CB PRO A 51 -6.050 -2.626 -2.978 1.00 53.41 C ATOM 825 CG PRO A 51 -6.870 -3.505 -3.859 1.00 1.42 C ATOM 826 CD PRO A 51 -6.419 -4.911 -3.576 1.00 44.02 C ATOM 0 HA PRO A 51 -4.845 -3.268 -1.243 1.00 32.25 H new ATOM 0 HB2 PRO A 51 -6.573 -1.698 -2.747 1.00 53.41 H new ATOM 0 HB3 PRO A 51 -5.110 -2.351 -3.457 1.00 53.41 H new ATOM 0 HG2 PRO A 51 -7.933 -3.386 -3.648 1.00 1.42 H new ATOM 0 HG3 PRO A 51 -6.723 -3.252 -4.909 1.00 1.42 H new ATOM 0 HD2 PRO A 51 -7.238 -5.623 -3.674 1.00 44.02 H new ATOM 0 HD3 PRO A 51 -5.637 -5.228 -4.265 1.00 44.02 H new ATOM 834 N GLU A 52 -7.850 -3.983 -0.516 1.00 32.33 N ATOM 835 CA GLU A 52 -8.908 -3.777 0.467 1.00 51.13 C ATOM 836 C GLU A 52 -8.335 -3.715 1.879 1.00 1.24 C ATOM 837 O GLU A 52 -8.807 -2.950 2.720 1.00 3.34 O ATOM 838 CB GLU A 52 -9.946 -4.897 0.375 1.00 74.44 C ATOM 839 CG GLU A 52 -11.294 -4.529 0.973 1.00 31.33 C ATOM 840 CD GLU A 52 -12.384 -4.406 -0.074 1.00 61.40 C ATOM 841 OE1 GLU A 52 -12.085 -3.923 -1.187 1.00 23.22 O ATOM 842 OE2 GLU A 52 -13.534 -4.793 0.218 1.00 13.41 O ATOM 0 H GLU A 52 -7.952 -4.830 -1.074 1.00 32.33 H new ATOM 0 HA GLU A 52 -9.391 -2.825 0.248 1.00 51.13 H new ATOM 0 HB2 GLU A 52 -10.084 -5.168 -0.672 1.00 74.44 H new ATOM 0 HB3 GLU A 52 -9.561 -5.780 0.884 1.00 74.44 H new ATOM 0 HG2 GLU A 52 -11.581 -5.285 1.704 1.00 31.33 H new ATOM 0 HG3 GLU A 52 -11.203 -3.585 1.510 1.00 31.33 H new ATOM 849 N VAL A 53 -7.313 -4.528 2.133 1.00 51.12 N ATOM 850 CA VAL A 53 -6.674 -4.566 3.443 1.00 72.24 C ATOM 851 C VAL A 53 -5.570 -3.519 3.547 1.00 75.53 C ATOM 852 O VAL A 53 -5.543 -2.721 4.483 1.00 73.13 O ATOM 853 CB VAL A 53 -6.078 -5.955 3.736 1.00 74.21 C ATOM 854 CG1 VAL A 53 -5.491 -6.000 5.137 1.00 23.04 C ATOM 855 CG2 VAL A 53 -7.134 -7.037 3.557 1.00 2.51 C ATOM 0 H VAL A 53 -6.911 -5.169 1.449 1.00 51.12 H new ATOM 0 HA VAL A 53 -7.448 -4.348 4.179 1.00 72.24 H new ATOM 0 HB VAL A 53 -5.274 -6.143 3.025 1.00 74.21 H new ATOM 0 HG11 VAL A 53 -5.075 -6.990 5.325 1.00 23.04 H new ATOM 0 HG12 VAL A 53 -4.703 -5.252 5.226 1.00 23.04 H new ATOM 0 HG13 VAL A 53 -6.274 -5.791 5.866 1.00 23.04 H new ATOM 0 HG21 VAL A 53 -6.695 -8.012 3.768 1.00 2.51 H new ATOM 0 HG22 VAL A 53 -7.961 -6.855 4.243 1.00 2.51 H new ATOM 0 HG23 VAL A 53 -7.503 -7.019 2.531 1.00 2.51 H new ATOM 865 N VAL A 54 -4.661 -3.528 2.576 1.00 22.44 N ATOM 866 CA VAL A 54 -3.555 -2.579 2.557 1.00 14.52 C ATOM 867 C VAL A 54 -4.057 -1.147 2.715 1.00 41.25 C ATOM 868 O VAL A 54 -3.359 -0.290 3.254 1.00 1.14 O ATOM 869 CB VAL A 54 -2.745 -2.687 1.251 1.00 1.04 C ATOM 870 CG1 VAL A 54 -1.571 -1.719 1.269 1.00 20.20 C ATOM 871 CG2 VAL A 54 -2.267 -4.115 1.039 1.00 52.25 C ATOM 0 H VAL A 54 -4.670 -4.182 1.793 1.00 22.44 H new ATOM 0 HA VAL A 54 -2.908 -2.829 3.398 1.00 14.52 H new ATOM 0 HB VAL A 54 -3.393 -2.417 0.417 1.00 1.04 H new ATOM 0 HG11 VAL A 54 -1.011 -1.810 0.339 1.00 20.20 H new ATOM 0 HG12 VAL A 54 -1.942 -0.699 1.372 1.00 20.20 H new ATOM 0 HG13 VAL A 54 -0.919 -1.954 2.110 1.00 20.20 H new ATOM 0 HG21 VAL A 54 -1.697 -4.174 0.112 1.00 52.25 H new ATOM 0 HG22 VAL A 54 -1.634 -4.415 1.874 1.00 52.25 H new ATOM 0 HG23 VAL A 54 -3.127 -4.781 0.978 1.00 52.25 H new ATOM 881 N ARG A 55 -5.272 -0.897 2.238 1.00 22.13 N ATOM 882 CA ARG A 55 -5.868 0.431 2.324 1.00 11.33 C ATOM 883 C ARG A 55 -5.931 0.905 3.774 1.00 72.24 C ATOM 884 O ARG A 55 -5.627 2.059 4.073 1.00 44.22 O ATOM 885 CB ARG A 55 -7.272 0.425 1.718 1.00 63.15 C ATOM 886 CG ARG A 55 -8.028 1.727 1.917 1.00 13.52 C ATOM 887 CD ARG A 55 -9.149 1.883 0.901 1.00 3.10 C ATOM 888 NE ARG A 55 -10.410 1.331 1.387 1.00 62.00 N ATOM 889 CZ ARG A 55 -11.595 1.638 0.871 1.00 63.03 C ATOM 890 NH1 ARG A 55 -11.679 2.489 -0.142 1.00 45.24 N ATOM 891 NH2 ARG A 55 -12.698 1.094 1.368 1.00 40.43 N ATOM 0 H ARG A 55 -5.863 -1.596 1.788 1.00 22.13 H new ATOM 0 HA ARG A 55 -5.240 1.120 1.760 1.00 11.33 H new ATOM 0 HB2 ARG A 55 -7.197 0.218 0.650 1.00 63.15 H new ATOM 0 HB3 ARG A 55 -7.846 -0.389 2.160 1.00 63.15 H new ATOM 0 HG2 ARG A 55 -8.442 1.758 2.925 1.00 13.52 H new ATOM 0 HG3 ARG A 55 -7.338 2.566 1.830 1.00 13.52 H new ATOM 0 HD2 ARG A 55 -9.282 2.939 0.668 1.00 3.10 H new ATOM 0 HD3 ARG A 55 -8.869 1.384 -0.027 1.00 3.10 H new ATOM 0 HE ARG A 55 -10.380 0.673 2.166 1.00 62.00 H new ATOM 0 HH11 ARG A 55 -10.833 2.909 -0.527 1.00 45.24 H new ATOM 0 HH12 ARG A 55 -12.590 2.723 -0.537 1.00 45.24 H new ATOM 0 HH21 ARG A 55 -12.637 0.439 2.147 1.00 40.43 H new ATOM 0 HH22 ARG A 55 -13.607 1.331 0.971 1.00 40.43 H new ATOM 905 N GLN A 56 -6.328 0.006 4.669 1.00 55.23 N ATOM 906 CA GLN A 56 -6.433 0.333 6.085 1.00 3.02 C ATOM 907 C GLN A 56 -5.084 0.179 6.780 1.00 75.12 C ATOM 908 O GLN A 56 -4.734 0.969 7.658 1.00 23.44 O ATOM 909 CB GLN A 56 -7.473 -0.562 6.761 1.00 12.45 C ATOM 910 CG GLN A 56 -7.594 -0.329 8.259 1.00 24.33 C ATOM 911 CD GLN A 56 -8.228 1.006 8.594 1.00 30.52 C ATOM 912 OE1 GLN A 56 -9.444 1.171 8.496 1.00 31.54 O ATOM 913 NE2 GLN A 56 -7.406 1.969 8.993 1.00 24.45 N ATOM 0 H GLN A 56 -6.582 -0.954 4.438 1.00 55.23 H new ATOM 0 HA GLN A 56 -6.749 1.373 6.170 1.00 3.02 H new ATOM 0 HB2 GLN A 56 -8.444 -0.392 6.296 1.00 12.45 H new ATOM 0 HB3 GLN A 56 -7.213 -1.605 6.584 1.00 12.45 H new ATOM 0 HG2 GLN A 56 -8.188 -1.129 8.700 1.00 24.33 H new ATOM 0 HG3 GLN A 56 -6.604 -0.380 8.712 1.00 24.33 H new ATOM 0 HE21 GLN A 56 -6.404 1.789 9.060 1.00 24.45 H new ATOM 0 HE22 GLN A 56 -7.776 2.889 9.232 1.00 24.45 H new ATOM 922 N ILE A 57 -4.332 -0.841 6.382 1.00 22.32 N ATOM 923 CA ILE A 57 -3.022 -1.097 6.966 1.00 3.22 C ATOM 924 C ILE A 57 -2.077 0.077 6.734 1.00 43.51 C ATOM 925 O ILE A 57 -1.343 0.484 7.634 1.00 72.13 O ATOM 926 CB ILE A 57 -2.386 -2.374 6.386 1.00 34.53 C ATOM 927 CG1 ILE A 57 -3.281 -3.586 6.664 1.00 41.33 C ATOM 928 CG2 ILE A 57 -0.999 -2.590 6.973 1.00 53.55 C ATOM 929 CD1 ILE A 57 -3.424 -3.907 8.134 1.00 22.35 C ATOM 0 H ILE A 57 -4.608 -1.504 5.657 1.00 22.32 H new ATOM 0 HA ILE A 57 -3.176 -1.231 8.037 1.00 3.22 H new ATOM 0 HB ILE A 57 -2.288 -2.255 5.307 1.00 34.53 H new ATOM 0 HG12 ILE A 57 -4.269 -3.402 6.243 1.00 41.33 H new ATOM 0 HG13 ILE A 57 -2.872 -4.455 6.149 1.00 41.33 H new ATOM 0 HG21 ILE A 57 -0.563 -3.496 6.553 1.00 53.55 H new ATOM 0 HG22 ILE A 57 -0.365 -1.737 6.732 1.00 53.55 H new ATOM 0 HG23 ILE A 57 -1.074 -2.692 8.056 1.00 53.55 H new ATOM 0 HD11 ILE A 57 -4.071 -4.776 8.255 1.00 22.35 H new ATOM 0 HD12 ILE A 57 -2.443 -4.123 8.556 1.00 22.35 H new ATOM 0 HD13 ILE A 57 -3.862 -3.054 8.652 1.00 22.35 H new ATOM 941 N ALA A 58 -2.103 0.618 5.520 1.00 4.40 N ATOM 942 CA ALA A 58 -1.251 1.749 5.170 1.00 50.11 C ATOM 943 C ALA A 58 -1.557 2.958 6.047 1.00 2.23 C ATOM 944 O ALA A 58 -0.743 3.876 6.159 1.00 15.14 O ATOM 945 CB ALA A 58 -1.423 2.104 3.701 1.00 62.10 C ATOM 0 H ALA A 58 -2.704 0.292 4.763 1.00 4.40 H new ATOM 0 HA ALA A 58 -0.215 1.459 5.344 1.00 50.11 H new ATOM 0 HB1 ALA A 58 -0.781 2.950 3.454 1.00 62.10 H new ATOM 0 HB2 ALA A 58 -1.148 1.248 3.085 1.00 62.10 H new ATOM 0 HB3 ALA A 58 -2.463 2.369 3.510 1.00 62.10 H new ATOM 951 N ILE A 59 -2.732 2.953 6.667 1.00 72.11 N ATOM 952 CA ILE A 59 -3.144 4.050 7.534 1.00 42.23 C ATOM 953 C ILE A 59 -2.544 3.903 8.928 1.00 55.32 C ATOM 954 O ILE A 59 -2.027 4.864 9.499 1.00 12.41 O ATOM 955 CB ILE A 59 -4.678 4.129 7.652 1.00 24.01 C ATOM 956 CG1 ILE A 59 -5.309 4.312 6.271 1.00 61.11 C ATOM 957 CG2 ILE A 59 -5.079 5.267 8.579 1.00 43.00 C ATOM 958 CD1 ILE A 59 -6.804 4.082 6.254 1.00 51.11 C ATOM 0 H ILE A 59 -3.416 2.201 6.585 1.00 72.11 H new ATOM 0 HA ILE A 59 -2.776 4.969 7.078 1.00 42.23 H new ATOM 0 HB ILE A 59 -5.044 3.194 8.076 1.00 24.01 H new ATOM 0 HG12 ILE A 59 -5.101 5.321 5.916 1.00 61.11 H new ATOM 0 HG13 ILE A 59 -4.836 3.624 5.570 1.00 61.11 H new ATOM 0 HG21 ILE A 59 -6.166 5.311 8.653 1.00 43.00 H new ATOM 0 HG22 ILE A 59 -4.655 5.097 9.569 1.00 43.00 H new ATOM 0 HG23 ILE A 59 -4.704 6.210 8.181 1.00 43.00 H new ATOM 0 HD11 ILE A 59 -7.183 4.229 5.243 1.00 51.11 H new ATOM 0 HD12 ILE A 59 -7.019 3.064 6.578 1.00 51.11 H new ATOM 0 HD13 ILE A 59 -7.288 4.787 6.929 1.00 51.11 H new ATOM 970 N THR A 60 -2.615 2.692 9.472 1.00 2.13 N ATOM 971 CA THR A 60 -2.079 2.417 10.799 1.00 44.50 C ATOM 972 C THR A 60 -0.597 2.066 10.732 1.00 20.42 C ATOM 973 O THR A 60 0.046 1.849 11.759 1.00 41.01 O ATOM 974 CB THR A 60 -2.837 1.266 11.485 1.00 51.52 C ATOM 975 OG1 THR A 60 -2.459 0.015 10.902 1.00 73.44 O ATOM 976 CG2 THR A 60 -4.342 1.457 11.357 1.00 24.12 C ATOM 0 H THR A 60 -3.039 1.886 9.013 1.00 2.13 H new ATOM 0 HA THR A 60 -2.208 3.327 11.386 1.00 44.50 H new ATOM 0 HB THR A 60 -2.575 1.267 12.543 1.00 51.52 H new ATOM 0 HG1 THR A 60 -2.944 -0.712 11.345 1.00 73.44 H new ATOM 0 HG21 THR A 60 -4.857 0.632 11.849 1.00 24.12 H new ATOM 0 HG22 THR A 60 -4.631 2.397 11.827 1.00 24.12 H new ATOM 0 HG23 THR A 60 -4.618 1.479 10.303 1.00 24.12 H new ATOM 984 N ARG A 61 -0.061 2.012 9.517 1.00 15.11 N ATOM 985 CA ARG A 61 1.345 1.686 9.317 1.00 42.14 C ATOM 986 C ARG A 61 2.091 2.859 8.687 1.00 50.31 C ATOM 987 O ARG A 61 3.139 3.279 9.179 1.00 23.10 O ATOM 988 CB ARG A 61 1.482 0.447 8.430 1.00 71.11 C ATOM 989 CG ARG A 61 0.938 -0.822 9.068 1.00 1.45 C ATOM 990 CD ARG A 61 1.692 -1.172 10.341 1.00 21.25 C ATOM 991 NE ARG A 61 1.559 -2.586 10.684 1.00 50.31 N ATOM 992 CZ ARG A 61 2.266 -3.179 11.639 1.00 22.52 C ATOM 993 NH1 ARG A 61 3.149 -2.486 12.343 1.00 5.34 N ATOM 994 NH2 ARG A 61 2.088 -4.470 11.893 1.00 65.02 N ATOM 0 H ARG A 61 -0.579 2.190 8.657 1.00 15.11 H new ATOM 0 HA ARG A 61 1.786 1.478 10.292 1.00 42.14 H new ATOM 0 HB2 ARG A 61 0.959 0.624 7.490 1.00 71.11 H new ATOM 0 HB3 ARG A 61 2.534 0.299 8.187 1.00 71.11 H new ATOM 0 HG2 ARG A 61 -0.120 -0.692 9.295 1.00 1.45 H new ATOM 0 HG3 ARG A 61 1.013 -1.648 8.360 1.00 1.45 H new ATOM 0 HD2 ARG A 61 2.747 -0.927 10.217 1.00 21.25 H new ATOM 0 HD3 ARG A 61 1.318 -0.563 11.163 1.00 21.25 H new ATOM 0 HE ARG A 61 0.887 -3.148 10.162 1.00 50.31 H new ATOM 0 HH11 ARG A 61 3.288 -1.494 12.152 1.00 5.34 H new ATOM 0 HH12 ARG A 61 3.690 -2.945 13.076 1.00 5.34 H new ATOM 0 HH21 ARG A 61 1.408 -5.007 11.354 1.00 65.02 H new ATOM 0 HH22 ARG A 61 2.631 -4.925 12.627 1.00 65.02 H new ATOM 1008 N LEU A 62 1.544 3.384 7.596 1.00 42.02 N ATOM 1009 CA LEU A 62 2.157 4.508 6.898 1.00 1.55 C ATOM 1010 C LEU A 62 1.518 5.827 7.321 1.00 11.04 C ATOM 1011 O LEU A 62 1.727 6.863 6.690 1.00 30.24 O ATOM 1012 CB LEU A 62 2.026 4.328 5.384 1.00 33.12 C ATOM 1013 CG LEU A 62 3.315 3.988 4.635 1.00 51.45 C ATOM 1014 CD1 LEU A 62 3.022 3.708 3.169 1.00 11.34 C ATOM 1015 CD2 LEU A 62 4.325 5.118 4.772 1.00 11.32 C ATOM 0 H LEU A 62 0.677 3.049 7.176 1.00 42.02 H new ATOM 0 HA LEU A 62 3.214 4.535 7.165 1.00 1.55 H new ATOM 0 HB2 LEU A 62 1.300 3.538 5.194 1.00 33.12 H new ATOM 0 HB3 LEU A 62 1.616 5.246 4.963 1.00 33.12 H new ATOM 0 HG LEU A 62 3.743 3.089 5.077 1.00 51.45 H new ATOM 0 HD11 LEU A 62 3.951 3.468 2.652 1.00 11.34 H new ATOM 0 HD12 LEU A 62 2.334 2.866 3.090 1.00 11.34 H new ATOM 0 HD13 LEU A 62 2.570 4.589 2.713 1.00 11.34 H new ATOM 0 HD21 LEU A 62 5.236 4.859 4.233 1.00 11.32 H new ATOM 0 HD22 LEU A 62 3.905 6.034 4.356 1.00 11.32 H new ATOM 0 HD23 LEU A 62 4.558 5.272 5.826 1.00 11.32 H new ATOM 1027 N LYS A 63 0.738 5.782 8.397 1.00 31.41 N ATOM 1028 CA LYS A 63 0.069 6.972 8.909 1.00 65.31 C ATOM 1029 C LYS A 63 -0.697 7.685 7.799 1.00 32.00 C ATOM 1030 O LYS A 63 -0.861 8.904 7.831 1.00 2.41 O ATOM 1031 CB LYS A 63 1.090 7.926 9.533 1.00 52.32 C ATOM 1032 CG LYS A 63 1.482 7.554 10.952 1.00 22.14 C ATOM 1033 CD LYS A 63 2.990 7.442 11.104 1.00 11.42 C ATOM 1034 CE LYS A 63 3.609 8.772 11.506 1.00 73.21 C ATOM 1035 NZ LYS A 63 5.016 8.612 11.969 1.00 75.14 N ATOM 0 H LYS A 63 0.554 4.933 8.931 1.00 31.41 H new ATOM 0 HA LYS A 63 -0.642 6.659 9.674 1.00 65.31 H new ATOM 0 HB2 LYS A 63 1.985 7.945 8.911 1.00 52.32 H new ATOM 0 HB3 LYS A 63 0.680 8.936 9.531 1.00 52.32 H new ATOM 0 HG2 LYS A 63 1.101 8.305 11.644 1.00 22.14 H new ATOM 0 HG3 LYS A 63 1.017 6.606 11.222 1.00 22.14 H new ATOM 0 HD2 LYS A 63 3.226 6.688 11.855 1.00 11.42 H new ATOM 0 HD3 LYS A 63 3.428 7.105 10.164 1.00 11.42 H new ATOM 0 HE2 LYS A 63 3.581 9.456 10.658 1.00 73.21 H new ATOM 0 HE3 LYS A 63 3.015 9.224 12.300 1.00 73.21 H new ATOM 0 HZ1 LYS A 63 5.402 9.541 12.234 1.00 75.14 H new ATOM 0 HZ2 LYS A 63 5.040 7.979 12.794 1.00 75.14 H new ATOM 0 HZ3 LYS A 63 5.589 8.204 11.203 1.00 75.14 H new ATOM 1049 N TRP A 64 -1.165 6.917 6.822 1.00 62.01 N ATOM 1050 CA TRP A 64 -1.916 7.477 5.703 1.00 23.43 C ATOM 1051 C TRP A 64 -3.291 7.954 6.156 1.00 43.13 C ATOM 1052 O TRP A 64 -3.838 7.456 7.140 1.00 13.40 O ATOM 1053 CB TRP A 64 -2.062 6.438 4.591 1.00 60.31 C ATOM 1054 CG TRP A 64 -2.626 7.003 3.322 1.00 22.51 C ATOM 1055 CD1 TRP A 64 -2.081 7.990 2.552 1.00 72.52 C ATOM 1056 CD2 TRP A 64 -3.844 6.613 2.678 1.00 44.13 C ATOM 1057 NE1 TRP A 64 -2.888 8.238 1.467 1.00 41.14 N ATOM 1058 CE2 TRP A 64 -3.974 7.407 1.520 1.00 33.23 C ATOM 1059 CE3 TRP A 64 -4.835 5.671 2.963 1.00 11.24 C ATOM 1060 CZ2 TRP A 64 -5.057 7.285 0.654 1.00 13.02 C ATOM 1061 CZ3 TRP A 64 -5.909 5.552 2.102 1.00 74.33 C ATOM 1062 CH2 TRP A 64 -6.013 6.354 0.958 1.00 52.21 C ATOM 0 H TRP A 64 -1.038 5.906 6.781 1.00 62.01 H new ATOM 0 HA TRP A 64 -1.364 8.335 5.318 1.00 23.43 H new ATOM 0 HB2 TRP A 64 -1.086 5.999 4.383 1.00 60.31 H new ATOM 0 HB3 TRP A 64 -2.707 5.631 4.939 1.00 60.31 H new ATOM 0 HD1 TRP A 64 -1.153 8.500 2.764 1.00 72.52 H new ATOM 0 HE1 TRP A 64 -2.707 8.930 0.740 1.00 41.14 H new ATOM 0 HE3 TRP A 64 -4.763 5.046 3.841 1.00 11.24 H new ATOM 0 HZ2 TRP A 64 -5.140 7.904 -0.227 1.00 13.02 H new ATOM 0 HZ3 TRP A 64 -6.682 4.828 2.315 1.00 74.33 H new ATOM 0 HH2 TRP A 64 -6.864 6.235 0.303 1.00 52.21 H new ATOM 1073 N VAL A 65 -3.845 8.920 5.430 1.00 12.21 N ATOM 1074 CA VAL A 65 -5.159 9.463 5.757 1.00 44.40 C ATOM 1075 C VAL A 65 -5.880 9.945 4.504 1.00 55.31 C ATOM 1076 O VAL A 65 -5.383 10.809 3.782 1.00 30.44 O ATOM 1077 CB VAL A 65 -5.051 10.632 6.755 1.00 63.42 C ATOM 1078 CG1 VAL A 65 -4.738 10.114 8.151 1.00 63.02 C ATOM 1079 CG2 VAL A 65 -3.995 11.627 6.298 1.00 74.22 C ATOM 0 H VAL A 65 -3.405 9.342 4.612 1.00 12.21 H new ATOM 0 HA VAL A 65 -5.731 8.656 6.215 1.00 44.40 H new ATOM 0 HB VAL A 65 -6.011 11.147 6.790 1.00 63.42 H new ATOM 0 HG11 VAL A 65 -4.665 10.953 8.843 1.00 63.02 H new ATOM 0 HG12 VAL A 65 -5.533 9.443 8.477 1.00 63.02 H new ATOM 0 HG13 VAL A 65 -3.791 9.574 8.135 1.00 63.02 H new ATOM 0 HG21 VAL A 65 -3.932 12.446 7.015 1.00 74.22 H new ATOM 0 HG22 VAL A 65 -3.028 11.127 6.232 1.00 74.22 H new ATOM 0 HG23 VAL A 65 -4.266 12.022 5.319 1.00 74.22 H new ATOM 1089 N GLU A 66 -7.057 9.380 4.252 1.00 53.02 N ATOM 1090 CA GLU A 66 -7.848 9.753 3.085 1.00 53.04 C ATOM 1091 C GLU A 66 -8.027 11.267 3.009 1.00 71.42 C ATOM 1092 O GLU A 66 -7.934 11.978 4.009 1.00 31.01 O ATOM 1093 CB GLU A 66 -9.216 9.068 3.128 1.00 23.32 C ATOM 1094 CG GLU A 66 -9.880 9.120 4.494 1.00 63.03 C ATOM 1095 CD GLU A 66 -11.319 9.591 4.426 1.00 13.11 C ATOM 1096 OE1 GLU A 66 -11.608 10.502 3.622 1.00 43.32 O ATOM 1097 OE2 GLU A 66 -12.158 9.049 5.175 1.00 11.33 O ATOM 0 H GLU A 66 -7.483 8.663 4.840 1.00 53.02 H new ATOM 0 HA GLU A 66 -7.312 9.423 2.195 1.00 53.04 H new ATOM 0 HB2 GLU A 66 -9.872 9.539 2.396 1.00 23.32 H new ATOM 0 HB3 GLU A 66 -9.101 8.026 2.829 1.00 23.32 H new ATOM 0 HG2 GLU A 66 -9.847 8.129 4.948 1.00 63.03 H new ATOM 0 HG3 GLU A 66 -9.314 9.787 5.144 1.00 63.03 H new ATOM 1104 N PRO A 67 -8.290 11.770 1.794 1.00 12.12 N ATOM 1105 CA PRO A 67 -8.488 13.204 1.558 1.00 63.13 C ATOM 1106 C PRO A 67 -9.791 13.716 2.160 1.00 15.34 C ATOM 1107 O PRO A 67 -9.829 14.134 3.318 1.00 71.22 O ATOM 1108 CB PRO A 67 -8.527 13.309 0.031 1.00 5.21 C ATOM 1109 CG PRO A 67 -8.976 11.966 -0.430 1.00 54.42 C ATOM 1110 CD PRO A 67 -8.416 10.981 0.558 1.00 63.54 C ATOM 0 HA PRO A 67 -7.706 13.805 2.021 1.00 63.13 H new ATOM 0 HB2 PRO A 67 -9.215 14.090 -0.295 1.00 5.21 H new ATOM 0 HB3 PRO A 67 -7.546 13.559 -0.374 1.00 5.21 H new ATOM 0 HG2 PRO A 67 -10.064 11.909 -0.464 1.00 54.42 H new ATOM 0 HG3 PRO A 67 -8.614 11.758 -1.437 1.00 54.42 H new ATOM 0 HD2 PRO A 67 -9.079 10.126 0.693 1.00 63.54 H new ATOM 0 HD3 PRO A 67 -7.453 10.589 0.232 1.00 63.54 H new