USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=16 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 -29:sc= -0.986 USER MOD Set 1.2: A 29 THR OG1 : rot 146:sc= 1.62 USER MOD Set 1.3: A 31 THR OG1 : rot 84:sc= 1.07 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= 0.448 K(o=0.45,f=-5.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 156:sc= 0.985 (180deg=0.562) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= -0.0198 (180deg=-0.19) USER MOD Single : A 26 ASN : amide:sc= -0.113 K(o=-0.11,f=-1.2) 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 35:sc= 1.01 USER MOD Single : A 42 THR OG1 : rot -70:sc= 1.09 USER MOD Single : A 43 THR OG1 : rot -117:sc= -1.35 USER MOD Single : A 44 TYR OH : rot 24:sc= 1.29 USER MOD Single : A 45 ASN : amide:sc= -2.43! K(o=-2.4!,f=-0.12) USER MOD Single : A 48 LYS NZ :NH3+ 178:sc= 1.24 (180deg=1.2) USER MOD Single : A 51 LYS NZ :NH3+ -163:sc= -0.209 (180deg=-0.977) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 8.635 0.551 2.796 1.00 0.00 N ATOM 61 CA VAL A 4 8.170 0.180 1.464 1.00 0.00 C ATOM 62 C VAL A 4 9.289 -0.526 0.705 1.00 0.00 C ATOM 63 O VAL A 4 10.465 -0.195 0.860 1.00 0.00 O ATOM 64 CB VAL A 4 7.678 1.417 0.664 1.00 0.00 C ATOM 65 CG1 VAL A 4 7.134 1.012 -0.697 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.614 2.181 1.443 1.00 0.00 C ATOM 0 HA VAL A 4 7.323 -0.497 1.579 1.00 0.00 H new ATOM 0 HB VAL A 4 8.537 2.070 0.511 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.797 1.899 -1.233 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.918 0.518 -1.270 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.296 0.328 -0.565 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.286 3.043 0.862 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.763 1.527 1.634 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.031 2.521 2.391 1.00 0.00 H new ATOM 76 N LYS A 5 8.919 -1.516 -0.092 1.00 0.00 N ATOM 77 CA LYS A 5 9.887 -2.291 -0.848 1.00 0.00 C ATOM 78 C LYS A 5 9.890 -1.938 -2.332 1.00 0.00 C ATOM 79 O LYS A 5 10.645 -1.075 -2.777 1.00 0.00 O ATOM 80 CB LYS A 5 9.597 -3.786 -0.679 1.00 0.00 C ATOM 81 CG LYS A 5 10.443 -4.472 0.379 1.00 0.00 C ATOM 82 CD LYS A 5 11.921 -4.448 0.021 1.00 0.00 C ATOM 83 CE LYS A 5 12.772 -4.992 1.156 1.00 0.00 C ATOM 84 NZ LYS A 5 14.202 -5.107 0.770 1.00 0.00 N ATOM 0 H LYS A 5 7.950 -1.802 -0.232 1.00 0.00 H new ATOM 0 HA LYS A 5 10.873 -2.048 -0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.545 -3.913 -0.425 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.757 -4.285 -1.635 1.00 0.00 H new ATOM 0 HG2 LYS A 5 10.293 -3.980 1.340 1.00 0.00 H new ATOM 0 HG3 LYS A 5 10.114 -5.505 0.495 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.089 -5.040 -0.879 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.226 -3.427 -0.208 1.00 0.00 H new ATOM 0 HE2 LYS A 5 12.682 -4.338 2.023 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.397 -5.971 1.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.749 -5.482 1.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.292 -5.751 -0.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.568 -4.169 0.510 1.00 0.00 H new ATOM 98 N TYR A 6 9.072 -2.647 -3.095 1.00 0.00 N ATOM 99 CA TYR A 6 9.006 -2.451 -4.536 1.00 0.00 C ATOM 100 C TYR A 6 7.792 -1.615 -4.925 1.00 0.00 C ATOM 101 O TYR A 6 6.898 -1.390 -4.112 1.00 0.00 O ATOM 102 CB TYR A 6 8.964 -3.816 -5.238 1.00 0.00 C ATOM 103 CG TYR A 6 9.960 -4.818 -4.673 1.00 0.00 C ATOM 104 CD1 TYR A 6 11.335 -4.605 -4.771 1.00 0.00 C ATOM 105 CD2 TYR A 6 9.527 -5.970 -4.020 1.00 0.00 C ATOM 106 CE1 TYR A 6 12.236 -5.507 -4.240 1.00 0.00 C ATOM 107 CE2 TYR A 6 10.426 -6.875 -3.492 1.00 0.00 C ATOM 108 CZ TYR A 6 11.777 -6.637 -3.602 1.00 0.00 C ATOM 109 OH TYR A 6 12.673 -7.532 -3.067 1.00 0.00 O ATOM 0 H TYR A 6 8.442 -3.366 -2.739 1.00 0.00 H new ATOM 0 HA TYR A 6 9.896 -1.908 -4.853 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.958 -4.228 -5.154 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.164 -3.676 -6.300 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.701 -3.720 -5.270 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.468 -6.159 -3.925 1.00 0.00 H new ATOM 0 HE1 TYR A 6 13.297 -5.326 -4.325 1.00 0.00 H new ATOM 0 HE2 TYR A 6 10.071 -7.766 -2.995 1.00 0.00 H new ATOM 0 HH TYR A 6 12.186 -8.274 -2.651 1.00 0.00 H new ATOM 119 N GLY A 7 7.775 -1.164 -6.170 1.00 0.00 N ATOM 120 CA GLY A 7 6.683 -0.355 -6.677 1.00 0.00 C ATOM 121 C GLY A 7 7.156 0.999 -7.153 1.00 0.00 C ATOM 122 O GLY A 7 8.333 1.171 -7.465 1.00 0.00 O ATOM 0 H GLY A 7 8.512 -1.348 -6.851 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.195 -0.878 -7.499 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.935 -0.224 -5.895 1.00 0.00 H new ATOM 126 N ASN A 8 6.247 1.958 -7.222 1.00 0.00 N ATOM 127 CA ASN A 8 6.602 3.297 -7.693 1.00 0.00 C ATOM 128 C ASN A 8 6.649 4.324 -6.561 1.00 0.00 C ATOM 129 O ASN A 8 6.841 5.516 -6.803 1.00 0.00 O ATOM 130 CB ASN A 8 5.650 3.752 -8.809 1.00 0.00 C ATOM 131 CG ASN A 8 4.222 3.982 -8.349 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.732 3.328 -7.424 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.524 4.880 -9.035 1.00 0.00 N ATOM 0 H ASN A 8 5.267 1.842 -6.962 1.00 0.00 H new ATOM 0 HA ASN A 8 7.611 3.233 -8.100 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.033 4.675 -9.245 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.649 3.002 -9.600 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.545 5.050 -8.804 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.967 5.400 -9.793 1.00 0.00 H new ATOM 184 N TYR A 13 6.468 6.458 2.061 1.00 0.00 N ATOM 185 CA TYR A 13 6.204 5.541 3.148 1.00 0.00 C ATOM 186 C TYR A 13 4.742 5.076 3.156 1.00 0.00 C ATOM 187 O TYR A 13 3.908 5.642 2.451 1.00 0.00 O ATOM 188 CB TYR A 13 6.586 6.235 4.436 1.00 0.00 C ATOM 189 CG TYR A 13 6.036 7.625 4.576 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.672 7.854 4.594 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.892 8.703 4.698 1.00 0.00 C ATOM 192 CE1 TYR A 13 4.168 9.129 4.733 1.00 0.00 C ATOM 193 CE2 TYR A 13 6.401 9.985 4.836 1.00 0.00 C ATOM 194 CZ TYR A 13 5.036 10.193 4.854 1.00 0.00 C ATOM 195 OH TYR A 13 4.541 11.467 4.993 1.00 0.00 O ATOM 0 HA TYR A 13 6.798 4.635 3.027 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.239 5.633 5.276 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.673 6.279 4.503 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.992 7.021 4.498 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.960 8.540 4.685 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.101 9.293 4.747 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.080 10.820 4.929 1.00 0.00 H new ATOM 0 HH TYR A 13 5.285 12.101 5.067 1.00 0.00 H new ATOM 205 N CYS A 14 4.426 4.046 3.946 1.00 0.00 N ATOM 206 CA CYS A 14 3.057 3.543 4.015 1.00 0.00 C ATOM 207 C CYS A 14 2.160 4.515 4.765 1.00 0.00 C ATOM 208 O CYS A 14 2.379 4.788 5.944 1.00 0.00 O ATOM 209 CB CYS A 14 3.014 2.174 4.691 1.00 0.00 C ATOM 210 SG CYS A 14 3.576 0.795 3.640 1.00 0.00 S ATOM 0 H CYS A 14 5.092 3.551 4.539 1.00 0.00 H new ATOM 0 HA CYS A 14 2.690 3.442 2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.632 2.206 5.588 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.993 1.975 5.015 1.00 0.00 H new ATOM 215 N LYS A 15 1.155 5.030 4.077 1.00 0.00 N ATOM 216 CA LYS A 15 0.226 5.974 4.674 1.00 0.00 C ATOM 217 C LYS A 15 -0.911 5.222 5.351 1.00 0.00 C ATOM 218 O LYS A 15 -1.725 4.580 4.687 1.00 0.00 O ATOM 219 CB LYS A 15 -0.320 6.922 3.601 1.00 0.00 C ATOM 220 CG LYS A 15 -0.672 8.312 4.120 1.00 0.00 C ATOM 221 CD LYS A 15 -1.882 8.287 5.040 1.00 0.00 C ATOM 222 CE LYS A 15 -2.197 9.672 5.583 1.00 0.00 C ATOM 223 NZ LYS A 15 -3.431 9.684 6.413 1.00 0.00 N ATOM 0 H LYS A 15 0.961 4.809 3.100 1.00 0.00 H new ATOM 0 HA LYS A 15 0.749 6.566 5.425 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.420 7.019 2.806 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.209 6.476 3.156 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.182 8.726 4.656 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.871 8.974 3.277 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.745 7.903 4.497 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.696 7.604 5.869 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.356 10.026 6.180 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.313 10.368 4.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.398 10.487 7.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.263 9.777 5.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.496 8.796 6.951 1.00 0.00 H new ATOM 237 N PHE A 16 -0.958 5.303 6.670 1.00 0.00 N ATOM 238 CA PHE A 16 -1.994 4.631 7.438 1.00 0.00 C ATOM 239 C PHE A 16 -2.854 5.654 8.171 1.00 0.00 C ATOM 240 O PHE A 16 -2.339 6.435 8.969 1.00 0.00 O ATOM 241 CB PHE A 16 -1.372 3.667 8.452 1.00 0.00 C ATOM 242 CG PHE A 16 -0.535 2.580 7.840 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.014 1.829 6.783 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.725 2.306 8.335 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.249 0.820 6.228 1.00 0.00 C ATOM 246 CE2 PHE A 16 1.499 1.302 7.788 1.00 0.00 C ATOM 247 CZ PHE A 16 1.015 0.550 6.731 1.00 0.00 C ATOM 0 H PHE A 16 -0.289 5.829 7.233 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.618 4.065 6.746 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.755 4.237 9.146 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.170 3.209 9.037 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.997 2.033 6.386 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.110 2.885 9.161 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.636 0.242 5.402 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.483 1.103 8.185 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.616 -0.239 6.303 1.00 0.00 H new ATOM 257 N PRO A 17 -4.173 5.667 7.914 1.00 0.00 N ATOM 258 CA PRO A 17 -4.817 4.755 6.975 1.00 0.00 C ATOM 259 C PRO A 17 -4.868 5.297 5.548 1.00 0.00 C ATOM 260 O PRO A 17 -4.721 6.502 5.319 1.00 0.00 O ATOM 261 CB PRO A 17 -6.233 4.625 7.541 1.00 0.00 C ATOM 262 CG PRO A 17 -6.472 5.865 8.364 1.00 0.00 C ATOM 263 CD PRO A 17 -5.148 6.577 8.532 1.00 0.00 C ATOM 0 HA PRO A 17 -4.273 3.814 6.892 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.967 4.543 6.739 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.327 3.728 8.153 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.195 6.516 7.872 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.890 5.603 9.336 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.153 7.550 8.041 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.920 6.752 9.583 1.00 0.00 H new ATOM 271 N PHE A 18 -5.102 4.405 4.594 1.00 0.00 N ATOM 272 CA PHE A 18 -5.203 4.812 3.197 1.00 0.00 C ATOM 273 C PHE A 18 -6.534 4.357 2.609 1.00 0.00 C ATOM 274 O PHE A 18 -7.121 3.377 3.062 1.00 0.00 O ATOM 275 CB PHE A 18 -4.019 4.307 2.351 1.00 0.00 C ATOM 276 CG PHE A 18 -3.965 2.819 2.138 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.507 1.971 3.130 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.363 2.275 0.927 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.447 0.604 2.919 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.309 0.912 0.708 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.850 0.070 1.703 1.00 0.00 C ATOM 0 H PHE A 18 -5.224 3.406 4.758 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.161 5.901 3.170 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.056 4.795 1.377 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.092 4.622 2.830 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.193 2.379 4.079 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.721 2.926 0.143 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.086 -0.047 3.701 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.625 0.505 -0.241 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.805 -0.996 1.536 1.00 0.00 H new ATOM 291 N LEU A 19 -7.015 5.094 1.618 1.00 0.00 N ATOM 292 CA LEU A 19 -8.294 4.800 0.987 1.00 0.00 C ATOM 293 C LEU A 19 -8.146 3.898 -0.242 1.00 0.00 C ATOM 294 O LEU A 19 -7.411 4.221 -1.179 1.00 0.00 O ATOM 295 CB LEU A 19 -8.977 6.109 0.593 1.00 0.00 C ATOM 296 CG LEU A 19 -10.414 5.963 0.105 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.328 5.518 1.237 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.901 7.263 -0.507 1.00 0.00 C ATOM 0 H LEU A 19 -6.534 5.906 1.231 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.903 4.258 1.710 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.967 6.780 1.452 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.389 6.587 -0.191 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.438 5.193 -0.666 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.348 5.421 0.864 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.989 4.556 1.622 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.303 6.258 2.037 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.928 7.141 -0.850 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.860 8.055 0.241 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.265 7.528 -1.352 1.00 0.00 H new ATOM 310 N PHE A 20 -8.863 2.777 -0.225 1.00 0.00 N ATOM 311 CA PHE A 20 -8.848 1.812 -1.324 1.00 0.00 C ATOM 312 C PHE A 20 -10.273 1.384 -1.665 1.00 0.00 C ATOM 313 O PHE A 20 -10.868 0.588 -0.939 1.00 0.00 O ATOM 314 CB PHE A 20 -8.080 0.561 -0.926 1.00 0.00 C ATOM 315 CG PHE A 20 -7.775 -0.367 -2.062 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.202 0.076 -3.242 1.00 0.00 C ATOM 317 CD2 PHE A 20 -8.075 -1.707 -1.927 1.00 0.00 C ATOM 318 CE1 PHE A 20 -6.934 -0.818 -4.266 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.811 -2.602 -2.937 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.238 -2.158 -4.111 1.00 0.00 C ATOM 0 H PHE A 20 -9.471 2.511 0.550 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.373 2.292 -2.179 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.143 0.859 -0.455 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.656 0.020 -0.175 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -6.963 1.122 -3.365 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -8.526 -2.059 -1.011 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.488 -0.468 -5.185 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.051 -3.648 -2.812 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.027 -2.856 -4.908 1.00 0.00 H new ATOM 330 N ASN A 21 -10.802 1.897 -2.768 1.00 0.00 N ATOM 331 CA ASN A 21 -12.156 1.558 -3.225 1.00 0.00 C ATOM 332 C ASN A 21 -13.207 1.767 -2.132 1.00 0.00 C ATOM 333 O ASN A 21 -14.115 0.950 -1.973 1.00 0.00 O ATOM 334 CB ASN A 21 -12.223 0.110 -3.715 1.00 0.00 C ATOM 335 CG ASN A 21 -11.428 -0.113 -4.981 1.00 0.00 C ATOM 336 OD1 ASN A 21 -10.205 0.032 -5.001 1.00 0.00 O ATOM 337 ND2 ASN A 21 -12.119 -0.468 -6.050 1.00 0.00 N ATOM 0 H ASN A 21 -10.313 2.557 -3.373 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.380 2.235 -4.049 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.848 -0.552 -2.934 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.264 -0.162 -3.891 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.640 -0.633 -6.935 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.131 -0.577 -5.990 1.00 0.00 H new ATOM 344 N GLY A 22 -13.096 2.869 -1.397 1.00 0.00 N ATOM 345 CA GLY A 22 -14.061 3.170 -0.348 1.00 0.00 C ATOM 346 C GLY A 22 -13.747 2.534 0.994 1.00 0.00 C ATOM 347 O GLY A 22 -14.522 2.672 1.938 1.00 0.00 O ATOM 0 H GLY A 22 -12.355 3.561 -1.507 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -14.115 4.251 -0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -15.047 2.838 -0.672 1.00 0.00 H new ATOM 351 N LYS A 23 -12.620 1.850 1.097 1.00 0.00 N ATOM 352 CA LYS A 23 -12.239 1.217 2.356 1.00 0.00 C ATOM 353 C LYS A 23 -10.869 1.703 2.803 1.00 0.00 C ATOM 354 O LYS A 23 -9.921 1.697 2.023 1.00 0.00 O ATOM 355 CB LYS A 23 -12.228 -0.309 2.224 1.00 0.00 C ATOM 356 CG LYS A 23 -11.982 -1.028 3.545 1.00 0.00 C ATOM 357 CD LYS A 23 -11.913 -2.535 3.365 1.00 0.00 C ATOM 358 CE LYS A 23 -11.572 -3.233 4.672 1.00 0.00 C ATOM 359 NZ LYS A 23 -12.556 -2.918 5.747 1.00 0.00 N ATOM 0 H LYS A 23 -11.956 1.717 0.334 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.980 1.495 3.106 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.182 -0.638 1.812 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.456 -0.599 1.511 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.050 -0.672 3.984 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.779 -0.782 4.246 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.869 -2.903 2.993 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.163 -2.780 2.613 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.544 -4.311 4.511 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.575 -2.933 4.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.399 -3.550 6.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.435 -1.930 6.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.521 -3.053 5.384 1.00 0.00 H new ATOM 373 N GLU A 24 -10.771 2.119 4.056 1.00 0.00 N ATOM 374 CA GLU A 24 -9.513 2.603 4.599 1.00 0.00 C ATOM 375 C GLU A 24 -8.791 1.492 5.359 1.00 0.00 C ATOM 376 O GLU A 24 -9.400 0.760 6.147 1.00 0.00 O ATOM 377 CB GLU A 24 -9.751 3.824 5.495 1.00 0.00 C ATOM 378 CG GLU A 24 -10.499 4.944 4.790 1.00 0.00 C ATOM 379 CD GLU A 24 -10.541 6.222 5.592 1.00 0.00 C ATOM 380 OE1 GLU A 24 -11.004 6.187 6.749 1.00 0.00 O ATOM 381 OE2 GLU A 24 -10.120 7.266 5.062 1.00 0.00 O ATOM 0 H GLU A 24 -11.549 2.131 4.716 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.873 2.911 3.772 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.315 3.517 6.376 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.791 4.202 5.847 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.025 5.141 3.828 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.518 4.618 4.582 1.00 0.00 H new ATOM 388 N TYR A 25 -7.494 1.359 5.104 1.00 0.00 N ATOM 389 CA TYR A 25 -6.684 0.332 5.746 1.00 0.00 C ATOM 390 C TYR A 25 -5.650 0.967 6.652 1.00 0.00 C ATOM 391 O TYR A 25 -4.923 1.873 6.246 1.00 0.00 O ATOM 392 CB TYR A 25 -5.987 -0.538 4.706 1.00 0.00 C ATOM 393 CG TYR A 25 -6.935 -1.250 3.770 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.485 -0.590 2.683 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.282 -2.577 3.979 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.351 -1.233 1.823 1.00 0.00 C ATOM 397 CE2 TYR A 25 -8.151 -3.229 3.118 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.681 -2.548 2.041 1.00 0.00 C ATOM 399 OH TYR A 25 -9.545 -3.183 1.177 1.00 0.00 O ATOM 0 H TYR A 25 -6.980 1.953 4.454 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.347 -0.296 6.341 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.312 0.085 4.119 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.373 -1.279 5.219 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.232 0.445 2.506 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.870 -3.109 4.824 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.769 -0.703 0.980 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.412 -4.263 3.289 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.162 -2.527 0.790 1.00 0.00 H new ATOM 409 N ASN A 26 -5.588 0.486 7.879 1.00 0.00 N ATOM 410 CA ASN A 26 -4.644 1.007 8.856 1.00 0.00 C ATOM 411 C ASN A 26 -3.364 0.189 8.839 1.00 0.00 C ATOM 412 O ASN A 26 -2.433 0.459 9.591 1.00 0.00 O ATOM 413 CB ASN A 26 -5.264 0.992 10.259 1.00 0.00 C ATOM 414 CG ASN A 26 -6.710 1.460 10.258 1.00 0.00 C ATOM 415 OD1 ASN A 26 -7.600 0.749 9.793 1.00 0.00 O ATOM 416 ND2 ASN A 26 -6.957 2.656 10.770 1.00 0.00 N ATOM 0 H ASN A 26 -6.181 -0.267 8.226 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.405 2.037 8.592 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.212 -0.018 10.666 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.678 1.632 10.919 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.911 3.016 10.788 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.193 3.217 11.147 1.00 0.00 H new ATOM 423 N SER A 27 -3.328 -0.800 7.961 1.00 0.00 N ATOM 424 CA SER A 27 -2.172 -1.662 7.812 1.00 0.00 C ATOM 425 C SER A 27 -2.124 -2.208 6.390 1.00 0.00 C ATOM 426 O SER A 27 -3.040 -1.971 5.599 1.00 0.00 O ATOM 427 CB SER A 27 -2.227 -2.808 8.826 1.00 0.00 C ATOM 428 OG SER A 27 -3.457 -3.515 8.733 1.00 0.00 O ATOM 0 H SER A 27 -4.100 -1.026 7.333 1.00 0.00 H new ATOM 0 HA SER A 27 -1.267 -1.084 8.002 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.397 -3.492 8.652 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.107 -2.412 9.834 1.00 0.00 H new ATOM 0 HG SER A 27 -3.467 -4.243 9.389 1.00 0.00 H new ATOM 434 N CYS A 28 -1.057 -2.928 6.067 1.00 0.00 N ATOM 435 CA CYS A 28 -0.898 -3.507 4.737 1.00 0.00 C ATOM 436 C CYS A 28 -2.014 -4.507 4.446 1.00 0.00 C ATOM 437 O CYS A 28 -2.380 -5.305 5.308 1.00 0.00 O ATOM 438 CB CYS A 28 0.454 -4.208 4.622 1.00 0.00 C ATOM 439 SG CYS A 28 1.886 -3.167 5.049 1.00 0.00 S ATOM 0 H CYS A 28 -0.288 -3.126 6.707 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.949 -2.698 4.009 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.451 -5.083 5.272 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.576 -4.569 3.601 1.00 0.00 H new ATOM 444 N THR A 29 -2.546 -4.470 3.232 1.00 0.00 N ATOM 445 CA THR A 29 -3.608 -5.381 2.846 1.00 0.00 C ATOM 446 C THR A 29 -3.203 -6.155 1.601 1.00 0.00 C ATOM 447 O THR A 29 -2.282 -5.752 0.894 1.00 0.00 O ATOM 448 CB THR A 29 -4.923 -4.615 2.610 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.995 -5.512 2.370 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.882 -3.642 1.441 1.00 0.00 C ATOM 0 H THR A 29 -2.259 -3.819 2.501 1.00 0.00 H new ATOM 0 HA THR A 29 -3.774 -6.089 3.658 1.00 0.00 H new ATOM 0 HB THR A 29 -5.069 -4.042 3.526 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.822 -5.141 2.743 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.848 -3.146 1.346 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.107 -2.896 1.616 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.662 -4.186 0.522 1.00 0.00 H new ATOM 458 N ASP A 30 -3.892 -7.260 1.336 1.00 0.00 N ATOM 459 CA ASP A 30 -3.595 -8.075 0.165 1.00 0.00 C ATOM 460 C ASP A 30 -4.693 -7.920 -0.867 1.00 0.00 C ATOM 461 O ASP A 30 -4.706 -8.601 -1.894 1.00 0.00 O ATOM 462 CB ASP A 30 -3.447 -9.547 0.516 1.00 0.00 C ATOM 463 CG ASP A 30 -3.319 -9.817 1.996 1.00 0.00 C ATOM 464 OD1 ASP A 30 -2.363 -9.322 2.621 1.00 0.00 O ATOM 465 OD2 ASP A 30 -4.187 -10.529 2.544 1.00 0.00 O ATOM 0 H ASP A 30 -4.656 -7.610 1.914 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.645 -7.725 -0.239 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.311 -10.090 0.132 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.569 -9.944 0.008 1.00 0.00 H new ATOM 470 N THR A 31 -5.625 -7.030 -0.569 1.00 0.00 N ATOM 471 CA THR A 31 -6.754 -6.771 -1.448 1.00 0.00 C ATOM 472 C THR A 31 -6.271 -6.221 -2.784 1.00 0.00 C ATOM 473 O THR A 31 -5.346 -5.413 -2.836 1.00 0.00 O ATOM 474 CB THR A 31 -7.701 -5.781 -0.780 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.949 -6.162 0.562 1.00 0.00 O ATOM 476 CG2 THR A 31 -9.040 -5.651 -1.471 1.00 0.00 C ATOM 0 H THR A 31 -5.621 -6.470 0.283 1.00 0.00 H new ATOM 0 HA THR A 31 -7.284 -7.705 -1.634 1.00 0.00 H new ATOM 0 HB THR A 31 -7.193 -4.818 -0.840 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.226 -5.832 1.135 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.657 -4.929 -0.936 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.889 -5.311 -2.496 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.540 -6.619 -1.480 1.00 0.00 H new ATOM 484 N GLY A 32 -6.894 -6.668 -3.861 1.00 0.00 N ATOM 485 CA GLY A 32 -6.510 -6.218 -5.178 1.00 0.00 C ATOM 486 C GLY A 32 -5.445 -7.110 -5.788 1.00 0.00 C ATOM 487 O GLY A 32 -5.306 -7.181 -7.011 1.00 0.00 O ATOM 0 H GLY A 32 -7.663 -7.338 -3.845 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.386 -6.201 -5.827 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.138 -5.195 -5.119 1.00 0.00 H new ATOM 491 N ARG A 33 -4.702 -7.797 -4.927 1.00 0.00 N ATOM 492 CA ARG A 33 -3.653 -8.705 -5.363 1.00 0.00 C ATOM 493 C ARG A 33 -4.224 -10.113 -5.477 1.00 0.00 C ATOM 494 O ARG A 33 -5.269 -10.410 -4.895 1.00 0.00 O ATOM 495 CB ARG A 33 -2.488 -8.687 -4.368 1.00 0.00 C ATOM 496 CG ARG A 33 -1.934 -7.296 -4.085 1.00 0.00 C ATOM 497 CD ARG A 33 -1.276 -6.683 -5.314 1.00 0.00 C ATOM 498 NE ARG A 33 -0.139 -7.469 -5.798 1.00 0.00 N ATOM 499 CZ ARG A 33 0.707 -7.041 -6.736 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.574 -5.830 -7.259 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.677 -7.833 -7.164 1.00 0.00 N ATOM 0 H ARG A 33 -4.810 -7.739 -3.914 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.280 -8.385 -6.336 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.818 -9.133 -3.430 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.685 -9.315 -4.754 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.741 -6.647 -3.744 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.207 -7.353 -3.275 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.015 -6.593 -6.110 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.940 -5.674 -5.076 1.00 0.00 H new ATOM 0 HE ARG A 33 0.014 -8.394 -5.396 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.179 -5.219 -6.944 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.225 -5.510 -7.976 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.778 -8.771 -6.777 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.324 -7.505 -7.881 1.00 0.00 H new ATOM 515 N SER A 34 -3.558 -10.976 -6.225 1.00 0.00 N ATOM 516 CA SER A 34 -4.045 -12.338 -6.404 1.00 0.00 C ATOM 517 C SER A 34 -3.225 -13.347 -5.606 1.00 0.00 C ATOM 518 O SER A 34 -3.665 -14.473 -5.378 1.00 0.00 O ATOM 519 CB SER A 34 -4.033 -12.705 -7.886 1.00 0.00 C ATOM 520 OG SER A 34 -4.798 -11.777 -8.641 1.00 0.00 O ATOM 0 H SER A 34 -2.688 -10.764 -6.714 1.00 0.00 H new ATOM 0 HA SER A 34 -5.067 -12.376 -6.027 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.007 -12.721 -8.253 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.435 -13.709 -8.020 1.00 0.00 H new ATOM 0 HG SER A 34 -4.776 -12.029 -9.588 1.00 0.00 H new ATOM 526 N ASP A 35 -2.023 -12.964 -5.193 1.00 0.00 N ATOM 527 CA ASP A 35 -1.172 -13.868 -4.448 1.00 0.00 C ATOM 528 C ASP A 35 -1.090 -13.512 -2.971 1.00 0.00 C ATOM 529 O ASP A 35 -0.214 -13.998 -2.259 1.00 0.00 O ATOM 530 CB ASP A 35 0.206 -13.884 -5.062 1.00 0.00 C ATOM 531 CG ASP A 35 0.268 -14.680 -6.346 1.00 0.00 C ATOM 532 OD1 ASP A 35 -0.348 -14.255 -7.344 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.928 -15.734 -6.356 1.00 0.00 O ATOM 0 H ASP A 35 -1.623 -12.041 -5.362 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.617 -14.861 -4.506 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.522 -12.860 -5.260 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.913 -14.303 -4.346 1.00 0.00 H new ATOM 538 N GLY A 36 -2.017 -12.686 -2.515 1.00 0.00 N ATOM 539 CA GLY A 36 -2.050 -12.296 -1.116 1.00 0.00 C ATOM 540 C GLY A 36 -0.811 -11.544 -0.657 1.00 0.00 C ATOM 541 O GLY A 36 -0.255 -11.847 0.399 1.00 0.00 O ATOM 0 H GLY A 36 -2.753 -12.275 -3.090 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.927 -11.672 -0.944 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.169 -13.189 -0.503 1.00 0.00 H new ATOM 545 N PHE A 37 -0.385 -10.549 -1.429 1.00 0.00 N ATOM 546 CA PHE A 37 0.778 -9.754 -1.053 1.00 0.00 C ATOM 547 C PHE A 37 0.336 -8.487 -0.345 1.00 0.00 C ATOM 548 O PHE A 37 -0.576 -7.799 -0.804 1.00 0.00 O ATOM 549 CB PHE A 37 1.635 -9.397 -2.268 1.00 0.00 C ATOM 550 CG PHE A 37 2.838 -10.285 -2.441 1.00 0.00 C ATOM 551 CD1 PHE A 37 2.945 -11.480 -1.746 1.00 0.00 C ATOM 552 CD2 PHE A 37 3.863 -9.920 -3.300 1.00 0.00 C ATOM 553 CE1 PHE A 37 4.051 -12.292 -1.904 1.00 0.00 C ATOM 554 CE2 PHE A 37 4.973 -10.730 -3.462 1.00 0.00 C ATOM 555 CZ PHE A 37 5.067 -11.916 -2.764 1.00 0.00 C ATOM 0 H PHE A 37 -0.822 -10.276 -2.309 1.00 0.00 H new ATOM 0 HA PHE A 37 1.386 -10.356 -0.379 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.019 -9.455 -3.166 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.968 -8.363 -2.176 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.155 -11.779 -1.074 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.794 -8.993 -3.849 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.123 -13.220 -1.356 1.00 0.00 H new ATOM 0 HE2 PHE A 37 5.765 -10.434 -4.134 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.932 -12.550 -2.889 1.00 0.00 H new ATOM 565 N LEU A 38 0.976 -8.194 0.779 1.00 0.00 N ATOM 566 CA LEU A 38 0.641 -7.014 1.563 1.00 0.00 C ATOM 567 C LEU A 38 1.252 -5.764 0.955 1.00 0.00 C ATOM 568 O LEU A 38 2.468 -5.679 0.764 1.00 0.00 O ATOM 569 CB LEU A 38 1.112 -7.168 3.010 1.00 0.00 C ATOM 570 CG LEU A 38 0.449 -8.288 3.820 1.00 0.00 C ATOM 571 CD1 LEU A 38 1.046 -9.648 3.470 1.00 0.00 C ATOM 572 CD2 LEU A 38 0.582 -8.009 5.309 1.00 0.00 C ATOM 0 H LEU A 38 1.731 -8.758 1.168 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.444 -6.912 1.555 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.188 -7.340 3.004 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.943 -6.224 3.528 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.610 -8.315 3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.556 -10.423 4.060 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.895 -9.850 2.409 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.113 -9.644 3.690 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.107 -8.812 5.873 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.637 -7.953 5.576 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.097 -7.062 5.547 1.00 0.00 H new ATOM 584 N TRP A 39 0.407 -4.792 0.659 1.00 0.00 N ATOM 585 CA TRP A 39 0.865 -3.541 0.073 1.00 0.00 C ATOM 586 C TRP A 39 0.215 -2.349 0.768 1.00 0.00 C ATOM 587 O TRP A 39 -0.643 -2.517 1.637 1.00 0.00 O ATOM 588 CB TRP A 39 0.567 -3.511 -1.435 1.00 0.00 C ATOM 589 CG TRP A 39 -0.892 -3.555 -1.766 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.685 -4.663 -1.844 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.743 -2.434 -2.045 1.00 0.00 C ATOM 592 NE1 TRP A 39 -2.965 -4.301 -2.163 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.030 -2.942 -2.288 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.546 -1.053 -2.114 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.106 -2.118 -2.592 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.617 -0.238 -2.415 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.882 -0.774 -2.654 1.00 0.00 C ATOM 0 H TRP A 39 -0.600 -4.843 0.814 1.00 0.00 H new ATOM 0 HA TRP A 39 1.944 -3.473 0.214 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.999 -2.607 -1.863 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.063 -4.357 -1.910 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.351 -5.677 -1.678 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.747 -4.944 -2.288 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.569 -0.629 -1.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.088 -2.528 -2.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.474 0.831 -2.466 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.701 -0.112 -2.893 1.00 0.00 H new ATOM 608 N CYS A 40 0.629 -1.145 0.390 1.00 0.00 N ATOM 609 CA CYS A 40 0.089 0.075 0.979 1.00 0.00 C ATOM 610 C CYS A 40 0.194 1.225 -0.020 1.00 0.00 C ATOM 611 O CYS A 40 0.864 1.098 -1.047 1.00 0.00 O ATOM 612 CB CYS A 40 0.876 0.435 2.238 1.00 0.00 C ATOM 613 SG CYS A 40 2.562 1.055 1.898 1.00 0.00 S ATOM 0 H CYS A 40 1.340 -0.987 -0.324 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.957 -0.092 1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.325 1.192 2.796 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.944 -0.445 2.877 1.00 0.00 H new ATOM 618 N SER A 41 -0.436 2.353 0.288 1.00 0.00 N ATOM 619 CA SER A 41 -0.367 3.520 -0.580 1.00 0.00 C ATOM 620 C SER A 41 0.299 4.667 0.180 1.00 0.00 C ATOM 621 O SER A 41 0.499 4.569 1.391 1.00 0.00 O ATOM 622 CB SER A 41 -1.763 3.926 -1.070 1.00 0.00 C ATOM 623 OG SER A 41 -1.690 4.923 -2.080 1.00 0.00 O ATOM 0 H SER A 41 -0.998 2.483 1.129 1.00 0.00 H new ATOM 0 HA SER A 41 0.227 3.277 -1.461 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.283 3.050 -1.459 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.350 4.299 -0.231 1.00 0.00 H new ATOM 0 HG SER A 41 -0.899 4.767 -2.637 1.00 0.00 H new ATOM 629 N THR A 42 0.656 5.734 -0.521 1.00 0.00 N ATOM 630 CA THR A 42 1.315 6.873 0.116 1.00 0.00 C ATOM 631 C THR A 42 0.514 8.160 -0.076 1.00 0.00 C ATOM 632 O THR A 42 0.572 9.069 0.753 1.00 0.00 O ATOM 633 CB THR A 42 2.728 7.024 -0.458 1.00 0.00 C ATOM 634 OG1 THR A 42 3.450 5.815 -0.300 1.00 0.00 O ATOM 635 CG2 THR A 42 3.550 8.128 0.181 1.00 0.00 C ATOM 0 H THR A 42 0.503 5.838 -1.524 1.00 0.00 H new ATOM 0 HA THR A 42 1.376 6.688 1.188 1.00 0.00 H new ATOM 0 HB THR A 42 2.579 7.283 -1.506 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.655 5.678 0.649 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.535 8.165 -0.285 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.046 9.084 0.040 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.660 7.929 1.247 1.00 0.00 H new ATOM 643 N THR A 43 -0.229 8.235 -1.167 1.00 0.00 N ATOM 644 CA THR A 43 -1.029 9.415 -1.466 1.00 0.00 C ATOM 645 C THR A 43 -2.435 9.317 -0.881 1.00 0.00 C ATOM 646 O THR A 43 -3.350 9.996 -1.355 1.00 0.00 O ATOM 647 CB THR A 43 -1.106 9.584 -2.977 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.464 8.355 -3.594 1.00 0.00 O ATOM 649 CG2 THR A 43 0.191 10.052 -3.596 1.00 0.00 C ATOM 0 H THR A 43 -0.296 7.492 -1.863 1.00 0.00 H new ATOM 0 HA THR A 43 -0.550 10.280 -1.008 1.00 0.00 H new ATOM 0 HB THR A 43 -1.862 10.351 -3.148 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.735 8.057 -4.177 1.00 0.00 H new ATOM 0 HG21 THR A 43 0.065 10.151 -4.674 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.469 11.017 -3.173 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.976 9.325 -3.388 1.00 0.00 H new ATOM 657 N TYR A 44 -2.593 8.462 0.135 1.00 0.00 N ATOM 658 CA TYR A 44 -3.879 8.237 0.800 1.00 0.00 C ATOM 659 C TYR A 44 -4.826 7.493 -0.139 1.00 0.00 C ATOM 660 O TYR A 44 -5.052 6.295 0.018 1.00 0.00 O ATOM 661 CB TYR A 44 -4.509 9.557 1.268 1.00 0.00 C ATOM 662 CG TYR A 44 -5.498 9.399 2.408 1.00 0.00 C ATOM 663 CD1 TYR A 44 -6.607 8.568 2.295 1.00 0.00 C ATOM 664 CD2 TYR A 44 -5.318 10.086 3.602 1.00 0.00 C ATOM 665 CE1 TYR A 44 -7.501 8.425 3.337 1.00 0.00 C ATOM 666 CE2 TYR A 44 -6.211 9.948 4.647 1.00 0.00 C ATOM 667 CZ TYR A 44 -7.300 9.118 4.510 1.00 0.00 C ATOM 668 OH TYR A 44 -8.189 8.979 5.548 1.00 0.00 O ATOM 0 H TYR A 44 -1.830 7.905 0.520 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.702 7.627 1.686 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -3.715 10.236 1.581 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.015 10.026 0.424 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.772 8.025 1.376 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.465 10.739 3.715 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -8.355 7.772 3.233 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -6.055 10.490 5.568 1.00 0.00 H new ATOM 0 HH TYR A 44 -8.653 8.119 5.469 1.00 0.00 H new ATOM 678 N ASN A 45 -5.363 8.195 -1.126 1.00 0.00 N ATOM 679 CA ASN A 45 -6.263 7.582 -2.093 1.00 0.00 C ATOM 680 C ASN A 45 -5.429 6.949 -3.200 1.00 0.00 C ATOM 681 O ASN A 45 -4.801 7.653 -3.990 1.00 0.00 O ATOM 682 CB ASN A 45 -7.223 8.635 -2.665 1.00 0.00 C ATOM 683 CG ASN A 45 -8.402 8.090 -3.415 1.00 0.00 C ATOM 684 OD1 ASN A 45 -9.394 8.797 -3.598 1.00 0.00 O ATOM 685 ND2 ASN A 45 -8.332 6.872 -3.891 1.00 0.00 N ATOM 0 H ASN A 45 -5.192 9.189 -1.279 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.864 6.813 -1.609 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.589 9.252 -1.845 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.662 9.290 -3.331 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.110 6.489 -4.427 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.499 6.307 -3.725 1.00 0.00 H new ATOM 692 N PHE A 46 -5.401 5.623 -3.230 1.00 0.00 N ATOM 693 CA PHE A 46 -4.611 4.890 -4.217 1.00 0.00 C ATOM 694 C PHE A 46 -5.023 5.216 -5.652 1.00 0.00 C ATOM 695 O PHE A 46 -4.202 5.651 -6.450 1.00 0.00 O ATOM 696 CB PHE A 46 -4.737 3.382 -3.981 1.00 0.00 C ATOM 697 CG PHE A 46 -3.845 2.552 -4.883 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.639 3.057 -5.360 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.210 1.268 -5.254 1.00 0.00 C ATOM 700 CE1 PHE A 46 -1.830 2.300 -6.183 1.00 0.00 C ATOM 701 CE2 PHE A 46 -3.402 0.512 -6.078 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.215 1.028 -6.545 1.00 0.00 C ATOM 0 H PHE A 46 -5.917 5.029 -2.581 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.575 5.203 -4.090 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.493 3.163 -2.941 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.774 3.084 -4.135 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.332 4.055 -5.082 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.140 0.853 -4.893 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -0.896 2.705 -6.543 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -3.702 -0.487 -6.357 1.00 0.00 H new ATOM 0 HZ PHE A 46 -1.586 0.437 -7.194 1.00 0.00 H new ATOM 712 N GLU A 47 -6.288 4.968 -5.974 1.00 0.00 N ATOM 713 CA GLU A 47 -6.815 5.196 -7.322 1.00 0.00 C ATOM 714 C GLU A 47 -6.534 6.608 -7.830 1.00 0.00 C ATOM 715 O GLU A 47 -6.277 6.813 -9.017 1.00 0.00 O ATOM 716 CB GLU A 47 -8.320 4.940 -7.327 1.00 0.00 C ATOM 717 CG GLU A 47 -8.901 4.657 -8.699 1.00 0.00 C ATOM 718 CD GLU A 47 -10.354 4.256 -8.631 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.172 5.071 -8.164 1.00 0.00 O ATOM 720 OE2 GLU A 47 -10.675 3.121 -9.030 1.00 0.00 O ATOM 0 H GLU A 47 -6.977 4.605 -5.315 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.307 4.504 -7.994 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.535 4.095 -6.673 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.826 5.808 -6.903 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.799 5.544 -9.325 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.329 3.862 -9.177 1.00 0.00 H new ATOM 727 N LYS A 48 -6.608 7.575 -6.932 1.00 0.00 N ATOM 728 CA LYS A 48 -6.389 8.974 -7.291 1.00 0.00 C ATOM 729 C LYS A 48 -5.003 9.212 -7.890 1.00 0.00 C ATOM 730 O LYS A 48 -4.884 9.759 -8.986 1.00 0.00 O ATOM 731 CB LYS A 48 -6.618 9.882 -6.061 1.00 0.00 C ATOM 732 CG LYS A 48 -6.058 11.311 -6.168 1.00 0.00 C ATOM 733 CD LYS A 48 -6.587 12.201 -5.047 1.00 0.00 C ATOM 734 CE LYS A 48 -5.938 11.901 -3.705 1.00 0.00 C ATOM 735 NZ LYS A 48 -4.524 12.365 -3.656 1.00 0.00 N ATOM 0 H LYS A 48 -6.818 7.421 -5.946 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.114 9.229 -8.064 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -7.690 9.946 -5.875 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.171 9.402 -5.191 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.969 11.281 -6.128 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.330 11.739 -7.133 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.413 13.246 -5.305 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.666 12.069 -4.962 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.507 12.385 -2.911 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.975 10.828 -3.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.128 12.173 -2.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.968 11.860 -4.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.487 13.387 -3.845 1.00 0.00 H new ATOM 749 N ASP A 49 -3.958 8.826 -7.170 1.00 0.00 N ATOM 750 CA ASP A 49 -2.598 9.040 -7.650 1.00 0.00 C ATOM 751 C ASP A 49 -1.981 7.774 -8.234 1.00 0.00 C ATOM 752 O ASP A 49 -1.617 7.742 -9.405 1.00 0.00 O ATOM 753 CB ASP A 49 -1.733 9.595 -6.526 1.00 0.00 C ATOM 754 CG ASP A 49 -2.087 11.025 -6.202 1.00 0.00 C ATOM 755 OD1 ASP A 49 -1.878 11.897 -7.068 1.00 0.00 O ATOM 756 OD2 ASP A 49 -2.583 11.279 -5.090 1.00 0.00 O ATOM 0 H ASP A 49 -4.023 8.368 -6.261 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.645 9.767 -8.461 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.855 8.979 -5.635 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.683 9.536 -6.812 1.00 0.00 H new ATOM 761 N GLY A 50 -1.873 6.730 -7.427 1.00 0.00 N ATOM 762 CA GLY A 50 -1.314 5.489 -7.917 1.00 0.00 C ATOM 763 C GLY A 50 0.003 5.101 -7.271 1.00 0.00 C ATOM 764 O GLY A 50 0.670 4.177 -7.739 1.00 0.00 O ATOM 0 H GLY A 50 -2.160 6.719 -6.448 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.036 4.689 -7.753 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.167 5.570 -8.994 1.00 0.00 H new ATOM 768 N LYS A 51 0.384 5.781 -6.195 1.00 0.00 N ATOM 769 CA LYS A 51 1.624 5.456 -5.503 1.00 0.00 C ATOM 770 C LYS A 51 1.399 4.293 -4.555 1.00 0.00 C ATOM 771 O LYS A 51 0.635 4.399 -3.589 1.00 0.00 O ATOM 772 CB LYS A 51 2.169 6.655 -4.728 1.00 0.00 C ATOM 773 CG LYS A 51 2.886 7.677 -5.587 1.00 0.00 C ATOM 774 CD LYS A 51 1.930 8.528 -6.409 1.00 0.00 C ATOM 775 CE LYS A 51 2.676 9.654 -7.105 1.00 0.00 C ATOM 776 NZ LYS A 51 3.512 10.423 -6.147 1.00 0.00 N ATOM 0 H LYS A 51 -0.143 6.553 -5.787 1.00 0.00 H new ATOM 0 HA LYS A 51 2.361 5.179 -6.257 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.343 7.146 -4.212 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.855 6.296 -3.961 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.486 8.326 -4.948 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.576 7.163 -6.257 1.00 0.00 H new ATOM 0 HD2 LYS A 51 1.427 7.906 -7.150 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.157 8.943 -5.762 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.307 9.242 -7.892 1.00 0.00 H new ATOM 0 HE3 LYS A 51 1.962 10.323 -7.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.775 11.336 -6.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.974 10.589 -5.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.373 9.883 -5.926 1.00 0.00 H new ATOM 790 N TYR A 52 2.059 3.181 -4.838 1.00 0.00 N ATOM 791 CA TYR A 52 1.929 1.995 -4.020 1.00 0.00 C ATOM 792 C TYR A 52 3.279 1.331 -3.842 1.00 0.00 C ATOM 793 O TYR A 52 4.220 1.589 -4.592 1.00 0.00 O ATOM 794 CB TYR A 52 0.956 1.003 -4.670 1.00 0.00 C ATOM 795 CG TYR A 52 1.528 0.294 -5.880 1.00 0.00 C ATOM 796 CD1 TYR A 52 2.250 -0.885 -5.739 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.368 0.816 -7.155 1.00 0.00 C ATOM 798 CE1 TYR A 52 2.796 -1.521 -6.831 1.00 0.00 C ATOM 799 CE2 TYR A 52 1.908 0.182 -8.256 1.00 0.00 C ATOM 800 CZ TYR A 52 2.623 -0.986 -8.087 1.00 0.00 C ATOM 801 OH TYR A 52 3.170 -1.615 -9.174 1.00 0.00 O ATOM 0 H TYR A 52 2.691 3.079 -5.632 1.00 0.00 H new ATOM 0 HA TYR A 52 1.541 2.291 -3.045 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.661 0.259 -3.930 1.00 0.00 H new ATOM 0 HB3 TYR A 52 0.052 1.535 -4.965 1.00 0.00 H new ATOM 0 HD1 TYR A 52 2.385 -1.310 -4.755 1.00 0.00 H new ATOM 0 HD2 TYR A 52 0.812 1.732 -7.289 1.00 0.00 H new ATOM 0 HE1 TYR A 52 3.357 -2.435 -6.703 1.00 0.00 H new ATOM 0 HE2 TYR A 52 1.772 0.598 -9.243 1.00 0.00 H new ATOM 0 HH TYR A 52 2.956 -1.110 -9.986 1.00 0.00 H new ATOM 811 N GLY A 53 3.358 0.463 -2.863 1.00 0.00 N ATOM 812 CA GLY A 53 4.574 -0.255 -2.614 1.00 0.00 C ATOM 813 C GLY A 53 4.314 -1.479 -1.782 1.00 0.00 C ATOM 814 O GLY A 53 3.299 -1.555 -1.089 1.00 0.00 O ATOM 0 H GLY A 53 2.592 0.240 -2.228 1.00 0.00 H new ATOM 0 HA2 GLY A 53 5.030 -0.544 -3.561 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.285 0.393 -2.102 1.00 0.00 H new ATOM 818 N PHE A 54 5.206 -2.446 -1.851 1.00 0.00 N ATOM 819 CA PHE A 54 5.033 -3.671 -1.087 1.00 0.00 C ATOM 820 C PHE A 54 5.645 -3.509 0.288 1.00 0.00 C ATOM 821 O PHE A 54 6.664 -2.844 0.436 1.00 0.00 O ATOM 822 CB PHE A 54 5.663 -4.857 -1.811 1.00 0.00 C ATOM 823 CG PHE A 54 5.054 -5.132 -3.162 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.873 -4.515 -3.548 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.667 -6.002 -4.046 1.00 0.00 C ATOM 826 CE1 PHE A 54 3.314 -4.760 -4.786 1.00 0.00 C ATOM 827 CE2 PHE A 54 5.114 -6.252 -5.290 1.00 0.00 C ATOM 828 CZ PHE A 54 3.936 -5.631 -5.661 1.00 0.00 C ATOM 0 H PHE A 54 6.051 -2.412 -2.421 1.00 0.00 H new ATOM 0 HA PHE A 54 3.966 -3.867 -0.983 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.730 -4.672 -1.934 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.563 -5.746 -1.189 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.383 -3.832 -2.869 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.587 -6.491 -3.762 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.393 -4.273 -5.070 1.00 0.00 H new ATOM 0 HE2 PHE A 54 5.603 -6.933 -5.971 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.503 -5.826 -6.631 1.00 0.00 H new ATOM 838 N CYS A 55 5.023 -4.102 1.289 1.00 0.00 N ATOM 839 CA CYS A 55 5.524 -3.998 2.650 1.00 0.00 C ATOM 840 C CYS A 55 6.678 -4.978 2.864 1.00 0.00 C ATOM 841 O CYS A 55 6.750 -6.010 2.194 1.00 0.00 O ATOM 842 CB CYS A 55 4.377 -4.235 3.634 1.00 0.00 C ATOM 843 SG CYS A 55 2.954 -3.127 3.327 1.00 0.00 S ATOM 0 H CYS A 55 4.174 -4.658 1.189 1.00 0.00 H new ATOM 0 HA CYS A 55 5.916 -2.996 2.826 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.049 -5.272 3.562 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.738 -4.085 4.651 1.00 0.00 H new