USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 350 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 25 TYR OH : rot 180:sc= -0.936 USER MOD Set 1.2: A 29 THR OG1 : rot 149:sc= 1.01 USER MOD Set 1.3: A 31 THR OG1 : rot 80:sc= 1.28 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.061 K(o=0.061,f=-5.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0.31) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -4.7! K(o=-4.7!,f=-1) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 29:sc= 0.711 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 95:sc= -1.65! USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -5.13! K(o=-5.1!,f=-0.16) USER MOD Single : A 48 LYS NZ :NH3+ -171:sc= 1.25 (180deg=0.977) USER MOD Single : A 51 LYS NZ :NH3+ -169:sc= 1.29 (180deg=1.15) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 8.489 0.553 2.730 1.00 0.00 N ATOM 61 CA VAL A 4 7.874 0.404 1.418 1.00 0.00 C ATOM 62 C VAL A 4 8.987 -0.010 0.467 1.00 0.00 C ATOM 63 O VAL A 4 10.093 0.534 0.539 1.00 0.00 O ATOM 64 CB VAL A 4 7.207 1.699 0.890 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.728 1.499 -0.538 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.037 2.112 1.756 1.00 0.00 C ATOM 0 HA VAL A 4 7.074 -0.333 1.490 1.00 0.00 H new ATOM 0 HB VAL A 4 7.956 2.490 0.920 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.261 2.416 -0.897 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.577 1.250 -1.175 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.002 0.687 -0.568 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.593 3.024 1.357 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.291 1.318 1.762 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.383 2.293 2.774 1.00 0.00 H new ATOM 76 N LYS A 5 8.739 -0.989 -0.383 1.00 0.00 N ATOM 77 CA LYS A 5 9.785 -1.453 -1.275 1.00 0.00 C ATOM 78 C LYS A 5 9.453 -1.275 -2.754 1.00 0.00 C ATOM 79 O LYS A 5 9.748 -0.237 -3.342 1.00 0.00 O ATOM 80 CB LYS A 5 10.106 -2.918 -0.985 1.00 0.00 C ATOM 81 CG LYS A 5 11.526 -3.161 -0.474 1.00 0.00 C ATOM 82 CD LYS A 5 12.588 -2.806 -1.513 1.00 0.00 C ATOM 83 CE LYS A 5 12.950 -1.328 -1.481 1.00 0.00 C ATOM 84 NZ LYS A 5 13.719 -0.913 -2.685 1.00 0.00 N ATOM 0 H LYS A 5 7.844 -1.469 -0.475 1.00 0.00 H new ATOM 0 HA LYS A 5 10.656 -0.828 -1.078 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.397 -3.294 -0.247 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.956 -3.498 -1.896 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.691 -2.570 0.427 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.633 -4.208 -0.192 1.00 0.00 H new ATOM 0 HD2 LYS A 5 13.483 -3.402 -1.334 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.224 -3.068 -2.507 1.00 0.00 H new ATOM 0 HE2 LYS A 5 12.039 -0.734 -1.411 1.00 0.00 H new ATOM 0 HE3 LYS A 5 13.537 -1.118 -0.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 13.944 0.100 -2.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.601 -1.461 -2.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 13.150 -1.088 -3.538 1.00 0.00 H new ATOM 98 N TYR A 6 8.901 -2.319 -3.359 1.00 0.00 N ATOM 99 CA TYR A 6 8.595 -2.316 -4.786 1.00 0.00 C ATOM 100 C TYR A 6 7.386 -1.457 -5.132 1.00 0.00 C ATOM 101 O TYR A 6 6.363 -1.490 -4.454 1.00 0.00 O ATOM 102 CB TYR A 6 8.393 -3.751 -5.273 1.00 0.00 C ATOM 103 CG TYR A 6 9.496 -4.684 -4.805 1.00 0.00 C ATOM 104 CD1 TYR A 6 10.829 -4.451 -5.140 1.00 0.00 C ATOM 105 CD2 TYR A 6 9.206 -5.785 -4.014 1.00 0.00 C ATOM 106 CE1 TYR A 6 11.833 -5.293 -4.695 1.00 0.00 C ATOM 107 CE2 TYR A 6 10.204 -6.631 -3.571 1.00 0.00 C ATOM 108 CZ TYR A 6 11.515 -6.379 -3.911 1.00 0.00 C ATOM 109 OH TYR A 6 12.509 -7.214 -3.460 1.00 0.00 O ATOM 0 H TYR A 6 8.654 -3.185 -2.880 1.00 0.00 H new ATOM 0 HA TYR A 6 9.446 -1.868 -5.299 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.432 -4.121 -4.915 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.352 -3.759 -6.362 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.082 -3.601 -5.756 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.181 -5.985 -3.739 1.00 0.00 H new ATOM 0 HE1 TYR A 6 12.861 -5.099 -4.962 1.00 0.00 H new ATOM 0 HE2 TYR A 6 9.957 -7.487 -2.960 1.00 0.00 H new ATOM 0 HH TYR A 6 12.115 -7.930 -2.919 1.00 0.00 H new ATOM 119 N GLY A 7 7.534 -0.704 -6.210 1.00 0.00 N ATOM 120 CA GLY A 7 6.487 0.174 -6.698 1.00 0.00 C ATOM 121 C GLY A 7 6.959 1.596 -6.841 1.00 0.00 C ATOM 122 O GLY A 7 8.030 1.961 -6.355 1.00 0.00 O ATOM 0 H GLY A 7 8.386 -0.686 -6.771 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.132 -0.188 -7.663 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.639 0.141 -6.014 1.00 0.00 H new ATOM 126 N ASN A 8 6.165 2.374 -7.550 1.00 0.00 N ATOM 127 CA ASN A 8 6.470 3.788 -7.836 1.00 0.00 C ATOM 128 C ASN A 8 6.698 4.665 -6.598 1.00 0.00 C ATOM 129 O ASN A 8 7.194 5.786 -6.716 1.00 0.00 O ATOM 130 CB ASN A 8 5.452 4.407 -8.810 1.00 0.00 C ATOM 131 CG ASN A 8 4.029 4.494 -8.290 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.605 3.712 -7.440 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.263 5.427 -8.852 1.00 0.00 N ATOM 0 H ASN A 8 5.283 2.055 -7.952 1.00 0.00 H new ATOM 0 HA ASN A 8 7.440 3.768 -8.332 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.788 5.410 -9.072 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.451 3.821 -9.729 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.283 5.514 -8.581 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.656 6.055 -9.553 1.00 0.00 H new ATOM 184 N TYR A 13 6.727 6.258 2.880 1.00 0.00 N ATOM 185 CA TYR A 13 6.130 5.535 3.984 1.00 0.00 C ATOM 186 C TYR A 13 4.687 5.169 3.667 1.00 0.00 C ATOM 187 O TYR A 13 4.012 5.861 2.901 1.00 0.00 O ATOM 188 CB TYR A 13 6.199 6.364 5.258 1.00 0.00 C ATOM 189 CG TYR A 13 5.330 7.581 5.241 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.614 8.644 4.405 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.227 7.658 6.067 1.00 0.00 C ATOM 192 CE1 TYR A 13 4.816 9.770 4.395 1.00 0.00 C ATOM 193 CE2 TYR A 13 3.417 8.776 6.068 1.00 0.00 C ATOM 194 CZ TYR A 13 3.717 9.833 5.230 1.00 0.00 C ATOM 195 OH TYR A 13 2.923 10.956 5.224 1.00 0.00 O ATOM 0 HA TYR A 13 6.692 4.614 4.137 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.912 5.737 6.103 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.232 6.670 5.424 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.472 8.593 3.751 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.994 6.832 6.722 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.049 10.596 3.739 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.556 8.824 6.718 1.00 0.00 H new ATOM 0 HH TYR A 13 2.191 10.843 5.866 1.00 0.00 H new ATOM 205 N CYS A 14 4.213 4.081 4.260 1.00 0.00 N ATOM 206 CA CYS A 14 2.845 3.635 4.039 1.00 0.00 C ATOM 207 C CYS A 14 1.861 4.641 4.612 1.00 0.00 C ATOM 208 O CYS A 14 2.007 5.078 5.753 1.00 0.00 O ATOM 209 CB CYS A 14 2.601 2.271 4.678 1.00 0.00 C ATOM 210 SG CYS A 14 3.187 0.850 3.698 1.00 0.00 S ATOM 0 H CYS A 14 4.754 3.494 4.895 1.00 0.00 H new ATOM 0 HA CYS A 14 2.695 3.550 2.963 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.090 2.249 5.652 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.532 2.155 4.856 1.00 0.00 H new ATOM 215 N LYS A 15 0.855 5.009 3.826 1.00 0.00 N ATOM 216 CA LYS A 15 -0.147 5.966 4.282 1.00 0.00 C ATOM 217 C LYS A 15 -1.217 5.239 5.081 1.00 0.00 C ATOM 218 O LYS A 15 -2.035 4.510 4.523 1.00 0.00 O ATOM 219 CB LYS A 15 -0.767 6.709 3.088 1.00 0.00 C ATOM 220 CG LYS A 15 -0.822 8.227 3.258 1.00 0.00 C ATOM 221 CD LYS A 15 -1.902 8.668 4.235 1.00 0.00 C ATOM 222 CE LYS A 15 -1.854 10.180 4.459 1.00 0.00 C ATOM 223 NZ LYS A 15 -3.027 10.685 5.228 1.00 0.00 N ATOM 0 H LYS A 15 0.712 4.663 2.877 1.00 0.00 H new ATOM 0 HA LYS A 15 0.331 6.706 4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.194 6.475 2.191 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.778 6.335 2.927 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.147 8.585 3.607 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.003 8.691 2.288 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.882 8.385 3.851 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.770 8.152 5.186 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.938 10.435 4.992 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.813 10.685 3.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.944 11.714 5.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.902 10.468 4.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.054 10.226 6.161 1.00 0.00 H new ATOM 237 N PHE A 16 -1.198 5.420 6.391 1.00 0.00 N ATOM 238 CA PHE A 16 -2.162 4.761 7.259 1.00 0.00 C ATOM 239 C PHE A 16 -3.006 5.789 7.999 1.00 0.00 C ATOM 240 O PHE A 16 -2.475 6.600 8.757 1.00 0.00 O ATOM 241 CB PHE A 16 -1.449 3.863 8.278 1.00 0.00 C ATOM 242 CG PHE A 16 -0.728 2.682 7.687 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.028 2.222 6.417 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.241 2.023 8.420 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.371 1.133 5.886 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.904 0.931 7.899 1.00 0.00 C ATOM 247 CZ PHE A 16 0.600 0.480 6.626 1.00 0.00 C ATOM 0 H PHE A 16 -0.528 6.016 6.877 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.810 4.147 6.633 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.732 4.467 8.834 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.184 3.499 8.996 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.787 2.723 5.834 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.483 2.368 9.415 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.614 0.789 4.892 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.660 0.428 8.484 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.116 -0.374 6.213 1.00 0.00 H new ATOM 257 N PRO A 17 -4.332 5.766 7.795 1.00 0.00 N ATOM 258 CA PRO A 17 -4.993 4.821 6.903 1.00 0.00 C ATOM 259 C PRO A 17 -5.089 5.344 5.470 1.00 0.00 C ATOM 260 O PRO A 17 -5.147 6.554 5.250 1.00 0.00 O ATOM 261 CB PRO A 17 -6.399 4.694 7.505 1.00 0.00 C ATOM 262 CG PRO A 17 -6.563 5.844 8.466 1.00 0.00 C ATOM 263 CD PRO A 17 -5.301 6.667 8.422 1.00 0.00 C ATOM 0 HA PRO A 17 -4.448 3.880 6.834 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.159 4.730 6.725 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.515 3.740 8.019 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.425 6.452 8.190 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.743 5.475 9.476 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.436 7.579 7.841 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.983 6.969 9.420 1.00 0.00 H new ATOM 271 N PHE A 18 -5.132 4.439 4.497 1.00 0.00 N ATOM 272 CA PHE A 18 -5.254 4.852 3.103 1.00 0.00 C ATOM 273 C PHE A 18 -6.599 4.409 2.546 1.00 0.00 C ATOM 274 O PHE A 18 -7.215 3.478 3.063 1.00 0.00 O ATOM 275 CB PHE A 18 -4.092 4.337 2.231 1.00 0.00 C ATOM 276 CG PHE A 18 -4.040 2.847 2.025 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.600 1.999 3.029 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.425 2.295 0.815 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.546 0.633 2.829 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.376 0.929 0.606 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.935 0.094 1.615 1.00 0.00 C ATOM 0 H PHE A 18 -5.085 3.431 4.644 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.198 5.940 3.075 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.154 4.818 1.255 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.153 4.655 2.684 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.295 2.411 3.980 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.769 2.942 0.022 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.200 -0.015 3.621 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.682 0.516 -0.344 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.894 -0.974 1.457 1.00 0.00 H new ATOM 291 N LEU A 19 -7.062 5.098 1.514 1.00 0.00 N ATOM 292 CA LEU A 19 -8.348 4.795 0.909 1.00 0.00 C ATOM 293 C LEU A 19 -8.208 3.892 -0.312 1.00 0.00 C ATOM 294 O LEU A 19 -7.643 4.289 -1.333 1.00 0.00 O ATOM 295 CB LEU A 19 -9.053 6.085 0.501 1.00 0.00 C ATOM 296 CG LEU A 19 -10.511 5.914 0.080 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.390 5.666 1.293 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.986 7.127 -0.698 1.00 0.00 C ATOM 0 H LEU A 19 -6.563 5.873 1.077 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.938 4.265 1.657 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.010 6.785 1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.502 6.538 -0.323 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.584 5.044 -0.573 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.425 5.547 0.974 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.060 4.760 1.802 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.316 6.513 1.975 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.027 6.987 -0.990 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.900 8.016 -0.073 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.372 7.250 -1.590 1.00 0.00 H new ATOM 310 N PHE A 20 -8.758 2.693 -0.204 1.00 0.00 N ATOM 311 CA PHE A 20 -8.740 1.731 -1.296 1.00 0.00 C ATOM 312 C PHE A 20 -10.162 1.521 -1.798 1.00 0.00 C ATOM 313 O PHE A 20 -10.926 0.741 -1.221 1.00 0.00 O ATOM 314 CB PHE A 20 -8.163 0.393 -0.844 1.00 0.00 C ATOM 315 CG PHE A 20 -7.888 -0.558 -1.965 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.842 -0.137 -3.290 1.00 0.00 C ATOM 317 CD2 PHE A 20 -7.689 -1.886 -1.681 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.599 -1.049 -4.302 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.451 -2.802 -2.680 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.407 -2.386 -3.995 1.00 0.00 C ATOM 0 H PHE A 20 -9.227 2.360 0.638 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.109 2.124 -2.093 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.237 0.574 -0.298 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.858 -0.074 -0.146 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.996 0.905 -3.530 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -7.720 -2.218 -0.654 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.559 -0.719 -5.330 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -7.299 -3.843 -2.436 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.223 -3.101 -4.783 1.00 0.00 H new ATOM 330 N ASN A 21 -10.506 2.229 -2.867 1.00 0.00 N ATOM 331 CA ASN A 21 -11.841 2.153 -3.479 1.00 0.00 C ATOM 332 C ASN A 21 -12.973 2.445 -2.492 1.00 0.00 C ATOM 333 O ASN A 21 -14.126 2.117 -2.765 1.00 0.00 O ATOM 334 CB ASN A 21 -12.080 0.786 -4.125 1.00 0.00 C ATOM 335 CG ASN A 21 -11.353 0.639 -5.444 1.00 0.00 C ATOM 336 OD1 ASN A 21 -10.125 0.698 -5.499 1.00 0.00 O ATOM 337 ND2 ASN A 21 -12.105 0.462 -6.523 1.00 0.00 N ATOM 0 H ASN A 21 -9.872 2.874 -3.339 1.00 0.00 H new ATOM 0 HA ASN A 21 -11.855 2.930 -4.243 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.752 0.002 -3.443 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.149 0.644 -4.284 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.668 0.369 -7.440 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.120 0.419 -6.435 1.00 0.00 H new ATOM 344 N GLY A 22 -12.661 3.062 -1.360 1.00 0.00 N ATOM 345 CA GLY A 22 -13.699 3.375 -0.392 1.00 0.00 C ATOM 346 C GLY A 22 -13.479 2.752 0.972 1.00 0.00 C ATOM 347 O GLY A 22 -14.268 2.969 1.891 1.00 0.00 O ATOM 0 H GLY A 22 -11.719 3.350 -1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.762 4.457 -0.280 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.659 3.039 -0.783 1.00 0.00 H new ATOM 351 N LYS A 23 -12.412 1.986 1.118 1.00 0.00 N ATOM 352 CA LYS A 23 -12.113 1.352 2.395 1.00 0.00 C ATOM 353 C LYS A 23 -10.770 1.836 2.917 1.00 0.00 C ATOM 354 O LYS A 23 -9.812 1.960 2.156 1.00 0.00 O ATOM 355 CB LYS A 23 -12.108 -0.170 2.246 1.00 0.00 C ATOM 356 CG LYS A 23 -12.075 -0.928 3.564 1.00 0.00 C ATOM 357 CD LYS A 23 -12.149 -2.422 3.326 1.00 0.00 C ATOM 358 CE LYS A 23 -12.182 -3.199 4.632 1.00 0.00 C ATOM 359 NZ LYS A 23 -12.279 -4.664 4.400 1.00 0.00 N ATOM 0 H LYS A 23 -11.741 1.787 0.376 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.887 1.626 3.111 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.995 -0.472 1.689 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.243 -0.462 1.651 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.160 -0.686 4.105 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.909 -0.613 4.191 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.040 -2.654 2.742 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.290 -2.739 2.735 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.282 -2.981 5.208 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.031 -2.869 5.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.299 -5.160 5.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.150 -4.875 3.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.456 -4.984 3.851 1.00 0.00 H new ATOM 373 N GLU A 24 -10.706 2.119 4.210 1.00 0.00 N ATOM 374 CA GLU A 24 -9.473 2.604 4.816 1.00 0.00 C ATOM 375 C GLU A 24 -8.738 1.496 5.563 1.00 0.00 C ATOM 376 O GLU A 24 -9.313 0.808 6.409 1.00 0.00 O ATOM 377 CB GLU A 24 -9.767 3.771 5.759 1.00 0.00 C ATOM 378 CG GLU A 24 -10.471 4.933 5.083 1.00 0.00 C ATOM 379 CD GLU A 24 -10.764 6.054 6.041 1.00 0.00 C ATOM 380 OE1 GLU A 24 -9.811 6.625 6.599 1.00 0.00 O ATOM 381 OE2 GLU A 24 -11.954 6.355 6.254 1.00 0.00 O ATOM 0 H GLU A 24 -11.488 2.022 4.857 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.824 2.949 4.011 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.383 3.414 6.585 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.830 4.125 6.189 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.851 5.307 4.268 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.403 4.583 4.640 1.00 0.00 H new ATOM 388 N TYR A 25 -7.462 1.335 5.237 1.00 0.00 N ATOM 389 CA TYR A 25 -6.627 0.315 5.860 1.00 0.00 C ATOM 390 C TYR A 25 -5.596 0.942 6.787 1.00 0.00 C ATOM 391 O TYR A 25 -4.903 1.890 6.415 1.00 0.00 O ATOM 392 CB TYR A 25 -5.929 -0.509 4.783 1.00 0.00 C ATOM 393 CG TYR A 25 -6.888 -1.279 3.909 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.620 -2.344 4.415 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.071 -0.926 2.582 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.507 -3.041 3.613 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.956 -1.617 1.774 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.670 -2.672 2.293 1.00 0.00 C ATOM 399 OH TYR A 25 -9.552 -3.361 1.493 1.00 0.00 O ATOM 0 H TYR A 25 -6.980 1.902 4.540 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.267 -0.335 6.456 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.330 0.154 4.158 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.240 -1.207 5.258 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.496 -2.633 5.448 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.513 -0.097 2.171 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.069 -3.870 4.018 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.086 -1.330 0.741 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.548 -2.974 0.593 1.00 0.00 H new ATOM 409 N ASN A 26 -5.497 0.403 7.996 1.00 0.00 N ATOM 410 CA ASN A 26 -4.547 0.906 8.988 1.00 0.00 C ATOM 411 C ASN A 26 -3.230 0.157 8.874 1.00 0.00 C ATOM 412 O ASN A 26 -2.274 0.445 9.594 1.00 0.00 O ATOM 413 CB ASN A 26 -5.097 0.756 10.416 1.00 0.00 C ATOM 414 CG ASN A 26 -6.363 1.562 10.676 1.00 0.00 C ATOM 415 OD1 ASN A 26 -6.898 1.543 11.783 1.00 0.00 O ATOM 416 ND2 ASN A 26 -6.851 2.270 9.669 1.00 0.00 N ATOM 0 H ASN A 26 -6.062 -0.383 8.316 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.388 1.966 8.789 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.303 -0.297 10.607 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.329 1.065 11.125 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.698 2.824 9.798 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.380 2.262 8.764 1.00 0.00 H new ATOM 423 N SER A 27 -3.193 -0.806 7.969 1.00 0.00 N ATOM 424 CA SER A 27 -2.007 -1.608 7.745 1.00 0.00 C ATOM 425 C SER A 27 -1.961 -2.081 6.298 1.00 0.00 C ATOM 426 O SER A 27 -2.794 -1.687 5.478 1.00 0.00 O ATOM 427 CB SER A 27 -1.990 -2.801 8.706 1.00 0.00 C ATOM 428 OG SER A 27 -3.198 -3.543 8.634 1.00 0.00 O ATOM 0 H SER A 27 -3.982 -1.052 7.372 1.00 0.00 H new ATOM 0 HA SER A 27 -1.124 -0.999 7.936 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.148 -3.450 8.467 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.840 -2.446 9.726 1.00 0.00 H new ATOM 0 HG SER A 27 -3.156 -4.298 9.257 1.00 0.00 H new ATOM 434 N CYS A 28 -0.988 -2.919 5.987 1.00 0.00 N ATOM 435 CA CYS A 28 -0.844 -3.445 4.639 1.00 0.00 C ATOM 436 C CYS A 28 -1.907 -4.510 4.374 1.00 0.00 C ATOM 437 O CYS A 28 -2.124 -5.399 5.200 1.00 0.00 O ATOM 438 CB CYS A 28 0.550 -4.043 4.444 1.00 0.00 C ATOM 439 SG CYS A 28 1.925 -2.866 4.662 1.00 0.00 S ATOM 0 H CYS A 28 -0.286 -3.250 6.648 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.976 -2.625 3.933 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.679 -4.865 5.148 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.610 -4.469 3.442 1.00 0.00 H new ATOM 444 N THR A 29 -2.569 -4.425 3.227 1.00 0.00 N ATOM 445 CA THR A 29 -3.599 -5.386 2.872 1.00 0.00 C ATOM 446 C THR A 29 -3.195 -6.145 1.612 1.00 0.00 C ATOM 447 O THR A 29 -2.349 -5.673 0.854 1.00 0.00 O ATOM 448 CB THR A 29 -4.944 -4.663 2.680 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.998 -5.591 2.510 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.984 -3.709 1.497 1.00 0.00 C ATOM 0 H THR A 29 -2.409 -3.699 2.528 1.00 0.00 H new ATOM 0 HA THR A 29 -3.713 -6.110 3.679 1.00 0.00 H new ATOM 0 HB THR A 29 -5.065 -4.076 3.591 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.825 -5.218 2.880 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.968 -3.244 1.438 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.225 -2.937 1.626 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.787 -4.261 0.578 1.00 0.00 H new ATOM 458 N ASP A 30 -3.795 -7.315 1.386 1.00 0.00 N ATOM 459 CA ASP A 30 -3.484 -8.102 0.198 1.00 0.00 C ATOM 460 C ASP A 30 -4.602 -7.936 -0.820 1.00 0.00 C ATOM 461 O ASP A 30 -4.614 -8.584 -1.867 1.00 0.00 O ATOM 462 CB ASP A 30 -3.324 -9.583 0.522 1.00 0.00 C ATOM 463 CG ASP A 30 -3.284 -9.891 2.001 1.00 0.00 C ATOM 464 OD1 ASP A 30 -2.291 -9.548 2.661 1.00 0.00 O ATOM 465 OD2 ASP A 30 -4.273 -10.460 2.509 1.00 0.00 O ATOM 0 H ASP A 30 -4.491 -7.732 2.004 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.538 -7.740 -0.204 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.148 -10.134 0.069 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.406 -9.948 0.061 1.00 0.00 H new ATOM 470 N THR A 31 -5.557 -7.078 -0.473 1.00 0.00 N ATOM 471 CA THR A 31 -6.719 -6.813 -1.318 1.00 0.00 C ATOM 472 C THR A 31 -6.288 -6.256 -2.671 1.00 0.00 C ATOM 473 O THR A 31 -5.378 -5.436 -2.748 1.00 0.00 O ATOM 474 CB THR A 31 -7.648 -5.826 -0.617 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.916 -6.241 0.716 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.983 -5.641 -1.315 1.00 0.00 C ATOM 0 H THR A 31 -5.548 -6.548 0.399 1.00 0.00 H new ATOM 0 HA THR A 31 -7.248 -7.750 -1.488 1.00 0.00 H new ATOM 0 HB THR A 31 -7.114 -4.876 -0.638 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.162 -5.998 1.292 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.589 -4.926 -0.758 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.817 -5.267 -2.325 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.504 -6.597 -1.363 1.00 0.00 H new ATOM 484 N GLY A 32 -6.932 -6.714 -3.737 1.00 0.00 N ATOM 485 CA GLY A 32 -6.577 -6.258 -5.066 1.00 0.00 C ATOM 486 C GLY A 32 -5.458 -7.099 -5.646 1.00 0.00 C ATOM 487 O GLY A 32 -5.290 -7.183 -6.865 1.00 0.00 O ATOM 0 H GLY A 32 -7.693 -7.392 -3.705 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.450 -6.308 -5.717 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.269 -5.213 -5.026 1.00 0.00 H new ATOM 491 N ARG A 33 -4.707 -7.733 -4.754 1.00 0.00 N ATOM 492 CA ARG A 33 -3.603 -8.601 -5.128 1.00 0.00 C ATOM 493 C ARG A 33 -4.075 -10.051 -5.117 1.00 0.00 C ATOM 494 O ARG A 33 -5.144 -10.355 -4.589 1.00 0.00 O ATOM 495 CB ARG A 33 -2.440 -8.424 -4.139 1.00 0.00 C ATOM 496 CG ARG A 33 -1.833 -7.027 -4.121 1.00 0.00 C ATOM 497 CD ARG A 33 -1.159 -6.666 -5.439 1.00 0.00 C ATOM 498 NE ARG A 33 -0.131 -7.630 -5.834 1.00 0.00 N ATOM 499 CZ ARG A 33 0.657 -7.481 -6.896 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.579 -6.384 -7.641 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.518 -8.434 -7.211 1.00 0.00 N ATOM 0 H ARG A 33 -4.849 -7.658 -3.747 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.259 -8.338 -6.128 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.792 -8.666 -3.136 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.658 -9.143 -4.385 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.614 -6.298 -3.904 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.103 -6.962 -3.314 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.914 -6.605 -6.223 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.709 -5.677 -5.353 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.011 -8.466 -5.261 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.087 -5.650 -7.400 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.186 -6.275 -8.454 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.576 -9.278 -6.641 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.124 -8.325 -8.024 1.00 0.00 H new ATOM 515 N SER A 34 -3.286 -10.945 -5.693 1.00 0.00 N ATOM 516 CA SER A 34 -3.648 -12.357 -5.728 1.00 0.00 C ATOM 517 C SER A 34 -2.504 -13.222 -5.204 1.00 0.00 C ATOM 518 O SER A 34 -2.646 -14.435 -5.040 1.00 0.00 O ATOM 519 CB SER A 34 -4.027 -12.769 -7.153 1.00 0.00 C ATOM 520 OG SER A 34 -5.077 -11.954 -7.653 1.00 0.00 O ATOM 0 H SER A 34 -2.397 -10.722 -6.140 1.00 0.00 H new ATOM 0 HA SER A 34 -4.511 -12.510 -5.080 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.156 -12.687 -7.803 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.336 -13.814 -7.164 1.00 0.00 H new ATOM 0 HG SER A 34 -5.302 -12.233 -8.565 1.00 0.00 H new ATOM 526 N ASP A 35 -1.360 -12.589 -4.960 1.00 0.00 N ATOM 527 CA ASP A 35 -0.181 -13.283 -4.477 1.00 0.00 C ATOM 528 C ASP A 35 -0.085 -13.238 -2.965 1.00 0.00 C ATOM 529 O ASP A 35 0.890 -13.708 -2.380 1.00 0.00 O ATOM 530 CB ASP A 35 1.068 -12.657 -5.076 1.00 0.00 C ATOM 531 CG ASP A 35 0.790 -11.627 -6.148 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.248 -10.553 -5.807 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.111 -11.877 -7.323 1.00 0.00 O ATOM 0 H ASP A 35 -1.229 -11.586 -5.092 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.263 -14.326 -4.784 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.645 -12.189 -4.278 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.690 -13.446 -5.498 1.00 0.00 H new ATOM 538 N GLY A 36 -1.090 -12.651 -2.344 1.00 0.00 N ATOM 539 CA GLY A 36 -1.105 -12.527 -0.900 1.00 0.00 C ATOM 540 C GLY A 36 -0.018 -11.601 -0.391 1.00 0.00 C ATOM 541 O GLY A 36 0.441 -11.736 0.744 1.00 0.00 O ATOM 0 H GLY A 36 -1.903 -12.254 -2.815 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.077 -12.153 -0.580 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -0.979 -13.512 -0.452 1.00 0.00 H new ATOM 545 N PHE A 37 0.400 -10.661 -1.238 1.00 0.00 N ATOM 546 CA PHE A 37 1.446 -9.717 -0.866 1.00 0.00 C ATOM 547 C PHE A 37 0.864 -8.460 -0.251 1.00 0.00 C ATOM 548 O PHE A 37 -0.152 -7.938 -0.709 1.00 0.00 O ATOM 549 CB PHE A 37 2.324 -9.352 -2.066 1.00 0.00 C ATOM 550 CG PHE A 37 3.316 -10.418 -2.424 1.00 0.00 C ATOM 551 CD1 PHE A 37 4.052 -11.048 -1.434 1.00 0.00 C ATOM 552 CD2 PHE A 37 3.523 -10.782 -3.743 1.00 0.00 C ATOM 553 CE1 PHE A 37 4.973 -12.023 -1.751 1.00 0.00 C ATOM 554 CE2 PHE A 37 4.444 -11.759 -4.067 1.00 0.00 C ATOM 555 CZ PHE A 37 5.170 -12.381 -3.070 1.00 0.00 C ATOM 0 H PHE A 37 0.031 -10.535 -2.181 1.00 0.00 H new ATOM 0 HA PHE A 37 2.068 -10.212 -0.120 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.686 -9.156 -2.928 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.858 -8.427 -1.848 1.00 0.00 H new ATOM 0 HD1 PHE A 37 3.902 -10.772 -0.401 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.959 -10.298 -4.526 1.00 0.00 H new ATOM 0 HE1 PHE A 37 5.540 -12.506 -0.969 1.00 0.00 H new ATOM 0 HE2 PHE A 37 4.596 -12.037 -5.100 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.890 -13.146 -3.322 1.00 0.00 H new ATOM 565 N LEU A 38 1.526 -7.982 0.787 1.00 0.00 N ATOM 566 CA LEU A 38 1.099 -6.785 1.490 1.00 0.00 C ATOM 567 C LEU A 38 1.528 -5.522 0.756 1.00 0.00 C ATOM 568 O LEU A 38 2.706 -5.350 0.437 1.00 0.00 O ATOM 569 CB LEU A 38 1.706 -6.770 2.888 1.00 0.00 C ATOM 570 CG LEU A 38 1.310 -7.928 3.800 1.00 0.00 C ATOM 571 CD1 LEU A 38 2.116 -7.882 5.081 1.00 0.00 C ATOM 572 CD2 LEU A 38 -0.175 -7.872 4.108 1.00 0.00 C ATOM 0 H LEU A 38 2.371 -8.410 1.165 1.00 0.00 H new ATOM 0 HA LEU A 38 0.011 -6.802 1.545 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.792 -6.764 2.791 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.424 -5.837 3.375 1.00 0.00 H new ATOM 0 HG LEU A 38 1.522 -8.866 3.287 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.825 -8.713 5.724 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.178 -7.960 4.846 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.926 -6.941 5.597 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.443 -8.704 4.759 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.408 -6.931 4.607 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.742 -7.941 3.180 1.00 0.00 H new ATOM 584 N TRP A 39 0.582 -4.624 0.523 1.00 0.00 N ATOM 585 CA TRP A 39 0.883 -3.362 -0.137 1.00 0.00 C ATOM 586 C TRP A 39 0.167 -2.220 0.566 1.00 0.00 C ATOM 587 O TRP A 39 -0.669 -2.443 1.445 1.00 0.00 O ATOM 588 CB TRP A 39 0.502 -3.389 -1.625 1.00 0.00 C ATOM 589 CG TRP A 39 -0.975 -3.457 -1.887 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.766 -4.565 -1.852 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.842 -2.360 -2.217 1.00 0.00 C ATOM 592 NE1 TRP A 39 -3.060 -4.228 -2.155 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.132 -2.882 -2.383 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.647 -0.987 -2.394 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.222 -2.082 -2.713 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.732 -0.197 -2.723 1.00 0.00 C ATOM 597 CH2 TRP A 39 -4.003 -0.748 -2.879 1.00 0.00 C ATOM 0 H TRP A 39 -0.398 -4.745 0.780 1.00 0.00 H new ATOM 0 HA TRP A 39 1.960 -3.207 -0.076 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.903 -2.497 -2.106 1.00 0.00 H new ATOM 0 HB3 TRP A 39 0.982 -4.248 -2.095 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.424 -5.563 -1.620 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.844 -4.878 -2.203 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.666 -0.551 -2.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.208 -2.505 -2.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.593 0.865 -2.862 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.831 -0.104 -3.137 1.00 0.00 H new ATOM 608 N CYS A 40 0.501 -1.003 0.179 1.00 0.00 N ATOM 609 CA CYS A 40 -0.101 0.179 0.768 1.00 0.00 C ATOM 610 C CYS A 40 0.026 1.347 -0.193 1.00 0.00 C ATOM 611 O CYS A 40 0.877 1.330 -1.082 1.00 0.00 O ATOM 612 CB CYS A 40 0.602 0.527 2.083 1.00 0.00 C ATOM 613 SG CYS A 40 2.322 1.111 1.876 1.00 0.00 S ATOM 0 H CYS A 40 1.191 -0.806 -0.546 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.154 -0.022 0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.027 1.297 2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.603 -0.353 2.726 1.00 0.00 H new ATOM 618 N SER A 41 -0.793 2.369 -0.009 1.00 0.00 N ATOM 619 CA SER A 41 -0.714 3.537 -0.867 1.00 0.00 C ATOM 620 C SER A 41 0.131 4.605 -0.188 1.00 0.00 C ATOM 621 O SER A 41 0.388 4.535 1.016 1.00 0.00 O ATOM 622 CB SER A 41 -2.108 4.081 -1.197 1.00 0.00 C ATOM 623 OG SER A 41 -2.054 5.076 -2.211 1.00 0.00 O ATOM 0 H SER A 41 -1.510 2.414 0.715 1.00 0.00 H new ATOM 0 HA SER A 41 -0.246 3.248 -1.808 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.751 3.263 -1.523 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.558 4.501 -0.297 1.00 0.00 H new ATOM 0 HG SER A 41 -1.289 4.903 -2.799 1.00 0.00 H new ATOM 629 N THR A 42 0.573 5.576 -0.961 1.00 0.00 N ATOM 630 CA THR A 42 1.404 6.647 -0.440 1.00 0.00 C ATOM 631 C THR A 42 0.671 7.983 -0.502 1.00 0.00 C ATOM 632 O THR A 42 0.974 8.911 0.248 1.00 0.00 O ATOM 633 CB THR A 42 2.696 6.718 -1.250 1.00 0.00 C ATOM 634 OG1 THR A 42 3.226 5.416 -1.444 1.00 0.00 O ATOM 635 CG2 THR A 42 3.772 7.558 -0.605 1.00 0.00 C ATOM 0 H THR A 42 0.370 5.647 -1.958 1.00 0.00 H new ATOM 0 HA THR A 42 1.636 6.439 0.605 1.00 0.00 H new ATOM 0 HB THR A 42 2.420 7.187 -2.195 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.053 5.474 -1.966 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.659 7.561 -1.238 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.411 8.579 -0.481 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.024 7.141 0.370 1.00 0.00 H new ATOM 643 N THR A 43 -0.285 8.073 -1.409 1.00 0.00 N ATOM 644 CA THR A 43 -1.055 9.291 -1.591 1.00 0.00 C ATOM 645 C THR A 43 -2.450 9.175 -0.989 1.00 0.00 C ATOM 646 O THR A 43 -3.366 9.884 -1.412 1.00 0.00 O ATOM 647 CB THR A 43 -1.164 9.588 -3.080 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.551 8.414 -3.787 1.00 0.00 O ATOM 649 CG2 THR A 43 0.130 10.090 -3.678 1.00 0.00 C ATOM 0 H THR A 43 -0.548 7.312 -2.035 1.00 0.00 H new ATOM 0 HA THR A 43 -0.540 10.102 -1.075 1.00 0.00 H new ATOM 0 HB THR A 43 -1.914 10.373 -3.178 1.00 0.00 H new ATOM 0 HG1 THR A 43 -2.524 8.410 -3.907 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.012 10.284 -4.741 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.429 11.011 -3.178 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.908 9.337 -3.547 1.00 0.00 H new ATOM 657 N TYR A 44 -2.603 8.275 -0.011 1.00 0.00 N ATOM 658 CA TYR A 44 -3.886 8.040 0.657 1.00 0.00 C ATOM 659 C TYR A 44 -4.880 7.382 -0.301 1.00 0.00 C ATOM 660 O TYR A 44 -5.141 6.185 -0.204 1.00 0.00 O ATOM 661 CB TYR A 44 -4.454 9.348 1.221 1.00 0.00 C ATOM 662 CG TYR A 44 -5.819 9.207 1.870 1.00 0.00 C ATOM 663 CD1 TYR A 44 -6.017 8.370 2.965 1.00 0.00 C ATOM 664 CD2 TYR A 44 -6.914 9.913 1.388 1.00 0.00 C ATOM 665 CE1 TYR A 44 -7.262 8.245 3.553 1.00 0.00 C ATOM 666 CE2 TYR A 44 -8.159 9.793 1.971 1.00 0.00 C ATOM 667 CZ TYR A 44 -8.328 8.958 3.052 1.00 0.00 C ATOM 668 OH TYR A 44 -9.566 8.838 3.638 1.00 0.00 O ATOM 0 H TYR A 44 -1.843 7.691 0.338 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.717 7.359 1.491 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -3.755 9.747 1.956 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -4.521 10.079 0.415 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.184 7.809 3.362 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -6.788 10.569 0.540 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -7.398 7.591 4.402 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -8.997 10.352 1.581 1.00 0.00 H new ATOM 0 HH TYR A 44 -10.208 9.408 3.165 1.00 0.00 H new ATOM 678 N ASN A 45 -5.415 8.160 -1.232 1.00 0.00 N ATOM 679 CA ASN A 45 -6.361 7.640 -2.208 1.00 0.00 C ATOM 680 C ASN A 45 -5.587 6.986 -3.352 1.00 0.00 C ATOM 681 O ASN A 45 -4.918 7.671 -4.128 1.00 0.00 O ATOM 682 CB ASN A 45 -7.252 8.780 -2.739 1.00 0.00 C ATOM 683 CG ASN A 45 -8.442 8.343 -3.548 1.00 0.00 C ATOM 684 OD1 ASN A 45 -9.340 9.145 -3.813 1.00 0.00 O ATOM 685 ND2 ASN A 45 -8.466 7.120 -4.007 1.00 0.00 N ATOM 0 H ASN A 45 -5.209 9.154 -1.331 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.004 6.896 -1.738 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.606 9.367 -1.891 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.640 9.442 -3.352 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.239 6.812 -4.597 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.712 6.473 -3.775 1.00 0.00 H new ATOM 692 N PHE A 46 -5.668 5.659 -3.441 1.00 0.00 N ATOM 693 CA PHE A 46 -4.962 4.911 -4.481 1.00 0.00 C ATOM 694 C PHE A 46 -5.520 5.240 -5.866 1.00 0.00 C ATOM 695 O PHE A 46 -4.785 5.300 -6.849 1.00 0.00 O ATOM 696 CB PHE A 46 -5.072 3.406 -4.206 1.00 0.00 C ATOM 697 CG PHE A 46 -4.239 2.564 -5.141 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.870 2.774 -5.259 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.820 1.562 -5.904 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.109 2.008 -6.120 1.00 0.00 C ATOM 701 CE2 PHE A 46 -4.059 0.794 -6.764 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.706 1.016 -6.872 1.00 0.00 C ATOM 0 H PHE A 46 -6.216 5.079 -2.805 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.912 5.202 -4.463 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.764 3.208 -3.179 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.116 3.104 -4.290 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.396 3.545 -4.670 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.882 1.380 -5.825 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.047 2.185 -6.205 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.527 0.018 -7.352 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.111 0.415 -7.544 1.00 0.00 H new ATOM 712 N GLU A 47 -6.824 5.454 -5.929 1.00 0.00 N ATOM 713 CA GLU A 47 -7.502 5.783 -7.180 1.00 0.00 C ATOM 714 C GLU A 47 -7.033 7.131 -7.722 1.00 0.00 C ATOM 715 O GLU A 47 -6.881 7.312 -8.930 1.00 0.00 O ATOM 716 CB GLU A 47 -9.007 5.835 -6.926 1.00 0.00 C ATOM 717 CG GLU A 47 -9.861 5.890 -8.180 1.00 0.00 C ATOM 718 CD GLU A 47 -11.329 5.996 -7.855 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.704 6.922 -7.108 1.00 0.00 O ATOM 720 OE2 GLU A 47 -12.111 5.157 -8.336 1.00 0.00 O ATOM 0 H GLU A 47 -7.443 5.406 -5.120 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.265 5.018 -7.919 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.294 4.958 -6.346 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.228 6.709 -6.314 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.561 6.744 -8.787 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.685 4.996 -8.779 1.00 0.00 H new ATOM 727 N LYS A 48 -6.839 8.075 -6.812 1.00 0.00 N ATOM 728 CA LYS A 48 -6.425 9.436 -7.159 1.00 0.00 C ATOM 729 C LYS A 48 -5.055 9.478 -7.855 1.00 0.00 C ATOM 730 O LYS A 48 -4.970 9.800 -9.042 1.00 0.00 O ATOM 731 CB LYS A 48 -6.429 10.307 -5.881 1.00 0.00 C ATOM 732 CG LYS A 48 -5.705 11.659 -5.966 1.00 0.00 C ATOM 733 CD LYS A 48 -5.871 12.438 -4.668 1.00 0.00 C ATOM 734 CE LYS A 48 -5.108 13.752 -4.694 1.00 0.00 C ATOM 735 NZ LYS A 48 -3.639 13.543 -4.724 1.00 0.00 N ATOM 0 H LYS A 48 -6.963 7.924 -5.811 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.139 9.836 -7.879 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -7.465 10.493 -5.599 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.978 9.729 -5.074 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.646 11.498 -6.167 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.103 12.239 -6.798 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.929 12.636 -4.496 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.521 11.831 -3.833 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.410 14.329 -5.568 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.372 14.342 -3.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.156 14.454 -4.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.366 12.889 -3.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -3.364 13.140 -5.642 1.00 0.00 H new ATOM 749 N ASP A 49 -3.989 9.180 -7.115 1.00 0.00 N ATOM 750 CA ASP A 49 -2.634 9.218 -7.675 1.00 0.00 C ATOM 751 C ASP A 49 -2.192 7.867 -8.217 1.00 0.00 C ATOM 752 O ASP A 49 -1.784 7.757 -9.372 1.00 0.00 O ATOM 753 CB ASP A 49 -1.633 9.716 -6.632 1.00 0.00 C ATOM 754 CG ASP A 49 -1.540 11.221 -6.603 1.00 0.00 C ATOM 755 OD1 ASP A 49 -2.587 11.877 -6.470 1.00 0.00 O ATOM 756 OD2 ASP A 49 -0.414 11.751 -6.697 1.00 0.00 O ATOM 0 H ASP A 49 -4.033 8.911 -6.132 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.659 9.915 -8.513 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.927 9.353 -5.647 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.650 9.297 -6.846 1.00 0.00 H new ATOM 761 N GLY A 50 -2.271 6.840 -7.388 1.00 0.00 N ATOM 762 CA GLY A 50 -1.872 5.522 -7.825 1.00 0.00 C ATOM 763 C GLY A 50 -0.518 5.100 -7.289 1.00 0.00 C ATOM 764 O GLY A 50 0.068 4.133 -7.774 1.00 0.00 O ATOM 0 H GLY A 50 -2.603 6.895 -6.425 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.623 4.798 -7.508 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.848 5.499 -8.914 1.00 0.00 H new ATOM 768 N LYS A 51 -0.022 5.807 -6.278 1.00 0.00 N ATOM 769 CA LYS A 51 1.258 5.469 -5.681 1.00 0.00 C ATOM 770 C LYS A 51 1.094 4.301 -4.724 1.00 0.00 C ATOM 771 O LYS A 51 0.267 4.344 -3.806 1.00 0.00 O ATOM 772 CB LYS A 51 1.869 6.669 -4.951 1.00 0.00 C ATOM 773 CG LYS A 51 2.573 7.665 -5.859 1.00 0.00 C ATOM 774 CD LYS A 51 1.606 8.528 -6.656 1.00 0.00 C ATOM 775 CE LYS A 51 2.348 9.553 -7.508 1.00 0.00 C ATOM 776 NZ LYS A 51 1.424 10.483 -8.216 1.00 0.00 N ATOM 0 H LYS A 51 -0.487 6.613 -5.859 1.00 0.00 H new ATOM 0 HA LYS A 51 1.939 5.184 -6.483 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.080 7.187 -4.406 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.581 6.304 -4.211 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.214 8.308 -5.256 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.222 7.125 -6.548 1.00 0.00 H new ATOM 0 HD2 LYS A 51 0.994 7.894 -7.297 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.928 9.042 -5.975 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.022 10.129 -6.873 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.966 9.033 -8.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.957 11.034 -8.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.681 9.936 -8.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.988 11.130 -7.528 1.00 0.00 H new ATOM 790 N TYR A 52 1.868 3.251 -4.954 1.00 0.00 N ATOM 791 CA TYR A 52 1.803 2.061 -4.131 1.00 0.00 C ATOM 792 C TYR A 52 3.187 1.478 -3.915 1.00 0.00 C ATOM 793 O TYR A 52 4.130 1.784 -4.646 1.00 0.00 O ATOM 794 CB TYR A 52 0.904 1.011 -4.795 1.00 0.00 C ATOM 795 CG TYR A 52 1.473 0.436 -6.083 1.00 0.00 C ATOM 796 CD1 TYR A 52 2.389 -0.613 -6.060 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.107 0.952 -7.319 1.00 0.00 C ATOM 798 CE1 TYR A 52 2.923 -1.125 -7.225 1.00 0.00 C ATOM 799 CE2 TYR A 52 1.633 0.443 -8.493 1.00 0.00 C ATOM 800 CZ TYR A 52 2.540 -0.596 -8.440 1.00 0.00 C ATOM 801 OH TYR A 52 3.076 -1.098 -9.606 1.00 0.00 O ATOM 0 H TYR A 52 2.551 3.203 -5.710 1.00 0.00 H new ATOM 0 HA TYR A 52 1.385 2.340 -3.164 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.732 0.197 -4.091 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.066 1.460 -5.007 1.00 0.00 H new ATOM 0 HD1 TYR A 52 2.687 -1.034 -5.111 1.00 0.00 H new ATOM 0 HD2 TYR A 52 0.399 1.766 -7.365 1.00 0.00 H new ATOM 0 HE1 TYR A 52 3.636 -1.935 -7.186 1.00 0.00 H new ATOM 0 HE2 TYR A 52 1.336 0.856 -9.445 1.00 0.00 H new ATOM 0 HH TYR A 52 2.701 -0.616 -10.373 1.00 0.00 H new ATOM 811 N GLY A 53 3.283 0.619 -2.921 1.00 0.00 N ATOM 812 CA GLY A 53 4.525 -0.036 -2.614 1.00 0.00 C ATOM 813 C GLY A 53 4.288 -1.251 -1.767 1.00 0.00 C ATOM 814 O GLY A 53 3.323 -1.308 -1.001 1.00 0.00 O ATOM 0 H GLY A 53 2.507 0.361 -2.312 1.00 0.00 H new ATOM 0 HA2 GLY A 53 5.029 -0.323 -3.537 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.187 0.655 -2.091 1.00 0.00 H new ATOM 818 N PHE A 54 5.132 -2.245 -1.928 1.00 0.00 N ATOM 819 CA PHE A 54 4.972 -3.481 -1.192 1.00 0.00 C ATOM 820 C PHE A 54 5.734 -3.444 0.117 1.00 0.00 C ATOM 821 O PHE A 54 6.903 -3.054 0.160 1.00 0.00 O ATOM 822 CB PHE A 54 5.418 -4.672 -2.038 1.00 0.00 C ATOM 823 CG PHE A 54 4.592 -4.878 -3.278 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.504 -4.064 -3.554 1.00 0.00 C ATOM 825 CD2 PHE A 54 4.909 -5.883 -4.173 1.00 0.00 C ATOM 826 CE1 PHE A 54 2.751 -4.249 -4.690 1.00 0.00 C ATOM 827 CE2 PHE A 54 4.157 -6.073 -5.313 1.00 0.00 C ATOM 828 CZ PHE A 54 3.078 -5.255 -5.572 1.00 0.00 C ATOM 0 H PHE A 54 5.933 -2.223 -2.559 1.00 0.00 H new ATOM 0 HA PHE A 54 3.913 -3.596 -0.960 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.460 -4.532 -2.326 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.374 -5.575 -1.429 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.244 -3.273 -2.867 1.00 0.00 H new ATOM 0 HD2 PHE A 54 5.754 -6.526 -3.977 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.906 -3.607 -4.890 1.00 0.00 H new ATOM 0 HE2 PHE A 54 4.413 -6.863 -6.003 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.490 -5.403 -6.466 1.00 0.00 H new ATOM 838 N CYS A 55 5.063 -3.863 1.175 1.00 0.00 N ATOM 839 CA CYS A 55 5.648 -3.905 2.505 1.00 0.00 C ATOM 840 C CYS A 55 5.867 -5.358 2.922 1.00 0.00 C ATOM 841 O CYS A 55 4.981 -5.997 3.487 1.00 0.00 O ATOM 842 CB CYS A 55 4.728 -3.177 3.495 1.00 0.00 C ATOM 843 SG CYS A 55 2.990 -3.069 2.945 1.00 0.00 S ATOM 0 H CYS A 55 4.096 -4.184 1.137 1.00 0.00 H new ATOM 0 HA CYS A 55 6.614 -3.401 2.502 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.764 -3.691 4.455 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.111 -2.170 3.659 1.00 0.00 H new