USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=13 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= -0.0699 USER MOD Set 1.2: A 29 THR OG1 : rot -131:sc= 0.716 USER MOD Set 1.3: A 31 THR OG1 : rot 173:sc= 0.61 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= 0.492 K(o=0.49,f=-6!) 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) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -4.64! K(o=-4.6!,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 101:sc= -0.218 USER MOD Single : A 42 THR OG1 : rot 180:sc=-0.00593 USER MOD Single : A 43 THR OG1 : rot 105:sc= -0.585 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -4.42! K(o=-4.4!,f=0.052) USER MOD Single : A 48 LYS NZ :NH3+ -151:sc= 1.13 (180deg=-0.642) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 8.418 1.147 2.536 1.00 0.00 N ATOM 61 CA VAL A 4 7.941 0.646 1.248 1.00 0.00 C ATOM 62 C VAL A 4 9.123 0.116 0.437 1.00 0.00 C ATOM 63 O VAL A 4 10.238 0.621 0.572 1.00 0.00 O ATOM 64 CB VAL A 4 7.218 1.766 0.444 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.746 1.255 -0.904 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.037 2.326 1.222 1.00 0.00 C ATOM 0 HA VAL A 4 7.228 -0.157 1.434 1.00 0.00 H new ATOM 0 HB VAL A 4 7.942 2.565 0.282 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.245 2.059 -1.443 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.603 0.909 -1.482 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.051 0.429 -0.757 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.552 3.106 0.635 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.323 1.528 1.425 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.388 2.746 2.164 1.00 0.00 H new ATOM 76 N LYS A 5 8.903 -0.902 -0.394 1.00 0.00 N ATOM 77 CA LYS A 5 9.996 -1.453 -1.184 1.00 0.00 C ATOM 78 C LYS A 5 9.663 -1.503 -2.676 1.00 0.00 C ATOM 79 O LYS A 5 10.032 -0.603 -3.431 1.00 0.00 O ATOM 80 CB LYS A 5 10.369 -2.848 -0.671 1.00 0.00 C ATOM 81 CG LYS A 5 11.873 -3.059 -0.525 1.00 0.00 C ATOM 82 CD LYS A 5 12.595 -2.930 -1.858 1.00 0.00 C ATOM 83 CE LYS A 5 14.105 -2.816 -1.670 1.00 0.00 C ATOM 84 NZ LYS A 5 14.843 -2.925 -2.958 1.00 0.00 N ATOM 0 H LYS A 5 7.998 -1.352 -0.534 1.00 0.00 H new ATOM 0 HA LYS A 5 10.851 -0.787 -1.068 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.891 -3.011 0.295 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.969 -3.597 -1.355 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.276 -2.330 0.178 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.062 -4.046 -0.104 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.370 -3.796 -2.480 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.226 -2.052 -2.389 1.00 0.00 H new ATOM 0 HE2 LYS A 5 14.339 -1.861 -1.199 1.00 0.00 H new ATOM 0 HE3 LYS A 5 14.445 -3.598 -0.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.864 -2.842 -2.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.641 -3.846 -3.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.539 -2.163 -3.598 1.00 0.00 H new ATOM 98 N TYR A 6 8.996 -2.572 -3.100 1.00 0.00 N ATOM 99 CA TYR A 6 8.646 -2.759 -4.508 1.00 0.00 C ATOM 100 C TYR A 6 7.450 -1.913 -4.916 1.00 0.00 C ATOM 101 O TYR A 6 6.588 -1.604 -4.100 1.00 0.00 O ATOM 102 CB TYR A 6 8.346 -4.233 -4.800 1.00 0.00 C ATOM 103 CG TYR A 6 9.420 -5.191 -4.319 1.00 0.00 C ATOM 104 CD1 TYR A 6 9.497 -5.573 -2.983 1.00 0.00 C ATOM 105 CD2 TYR A 6 10.362 -5.710 -5.200 1.00 0.00 C ATOM 106 CE1 TYR A 6 10.473 -6.440 -2.543 1.00 0.00 C ATOM 107 CE2 TYR A 6 11.341 -6.580 -4.767 1.00 0.00 C ATOM 108 CZ TYR A 6 11.391 -6.941 -3.438 1.00 0.00 C ATOM 109 OH TYR A 6 12.364 -7.808 -3.000 1.00 0.00 O ATOM 0 H TYR A 6 8.685 -3.326 -2.487 1.00 0.00 H new ATOM 0 HA TYR A 6 9.508 -2.437 -5.092 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.399 -4.500 -4.330 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.216 -4.360 -5.875 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.778 -5.182 -2.278 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.327 -5.427 -6.242 1.00 0.00 H new ATOM 0 HE1 TYR A 6 10.518 -6.725 -1.502 1.00 0.00 H new ATOM 0 HE2 TYR A 6 12.064 -6.976 -5.465 1.00 0.00 H new ATOM 0 HH TYR A 6 12.932 -8.071 -3.754 1.00 0.00 H new ATOM 119 N GLY A 7 7.404 -1.563 -6.195 1.00 0.00 N ATOM 120 CA GLY A 7 6.314 -0.766 -6.737 1.00 0.00 C ATOM 121 C GLY A 7 6.810 0.489 -7.424 1.00 0.00 C ATOM 122 O GLY A 7 7.962 0.549 -7.864 1.00 0.00 O ATOM 0 H GLY A 7 8.115 -1.821 -6.879 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.745 -1.366 -7.447 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.631 -0.492 -5.933 1.00 0.00 H new ATOM 126 N ASN A 8 5.944 1.491 -7.531 1.00 0.00 N ATOM 127 CA ASN A 8 6.307 2.749 -8.192 1.00 0.00 C ATOM 128 C ASN A 8 6.577 3.866 -7.180 1.00 0.00 C ATOM 129 O ASN A 8 6.643 5.045 -7.537 1.00 0.00 O ATOM 130 CB ASN A 8 5.218 3.161 -9.196 1.00 0.00 C ATOM 131 CG ASN A 8 3.961 3.708 -8.551 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.541 3.263 -7.486 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.325 4.650 -9.231 1.00 0.00 N ATOM 0 H ASN A 8 4.990 1.462 -7.172 1.00 0.00 H new ATOM 0 HA ASN A 8 7.235 2.583 -8.738 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.626 3.914 -9.870 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.955 2.297 -9.806 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.450 5.035 -8.874 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.710 4.991 -10.112 1.00 0.00 H new ATOM 184 N TYR A 13 6.801 6.526 3.761 1.00 0.00 N ATOM 185 CA TYR A 13 6.125 5.647 4.653 1.00 0.00 C ATOM 186 C TYR A 13 4.726 5.324 4.138 1.00 0.00 C ATOM 187 O TYR A 13 4.092 6.165 3.498 1.00 0.00 O ATOM 188 CB TYR A 13 6.055 6.362 5.985 1.00 0.00 C ATOM 189 CG TYR A 13 5.797 5.458 7.125 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.533 4.987 7.376 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.834 5.064 7.932 1.00 0.00 C ATOM 192 CE1 TYR A 13 4.298 4.144 8.416 1.00 0.00 C ATOM 193 CE2 TYR A 13 6.625 4.222 8.978 1.00 0.00 C ATOM 194 CZ TYR A 13 5.348 3.754 9.228 1.00 0.00 C ATOM 195 OH TYR A 13 5.120 2.903 10.283 1.00 0.00 O ATOM 0 HA TYR A 13 6.653 4.698 4.744 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.993 6.890 6.155 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.268 7.115 5.943 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.715 5.290 6.739 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.831 5.428 7.733 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.299 3.781 8.607 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.449 3.921 9.608 1.00 0.00 H new ATOM 0 HH TYR A 13 5.963 2.729 10.751 1.00 0.00 H new ATOM 205 N CYS A 14 4.243 4.116 4.432 1.00 0.00 N ATOM 206 CA CYS A 14 2.906 3.711 4.009 1.00 0.00 C ATOM 207 C CYS A 14 1.880 4.703 4.532 1.00 0.00 C ATOM 208 O CYS A 14 1.962 5.140 5.678 1.00 0.00 O ATOM 209 CB CYS A 14 2.570 2.307 4.519 1.00 0.00 C ATOM 210 SG CYS A 14 3.462 0.959 3.681 1.00 0.00 S ATOM 0 H CYS A 14 4.755 3.407 4.957 1.00 0.00 H new ATOM 0 HA CYS A 14 2.882 3.696 2.919 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.789 2.261 5.586 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.499 2.141 4.406 1.00 0.00 H new ATOM 215 N LYS A 15 0.922 5.059 3.695 1.00 0.00 N ATOM 216 CA LYS A 15 -0.099 6.011 4.094 1.00 0.00 C ATOM 217 C LYS A 15 -1.147 5.306 4.939 1.00 0.00 C ATOM 218 O LYS A 15 -1.926 4.500 4.436 1.00 0.00 O ATOM 219 CB LYS A 15 -0.739 6.664 2.865 1.00 0.00 C ATOM 220 CG LYS A 15 -1.304 8.046 3.148 1.00 0.00 C ATOM 221 CD LYS A 15 -0.201 9.002 3.577 1.00 0.00 C ATOM 222 CE LYS A 15 -0.738 10.388 3.884 1.00 0.00 C ATOM 223 NZ LYS A 15 0.343 11.336 4.268 1.00 0.00 N ATOM 0 H LYS A 15 0.829 4.707 2.742 1.00 0.00 H new ATOM 0 HA LYS A 15 0.361 6.801 4.688 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.005 6.738 2.072 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.537 6.021 2.494 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.799 8.431 2.257 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.060 7.982 3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.301 8.604 4.459 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.547 9.070 2.788 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.264 10.774 3.011 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.466 10.323 4.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.069 12.270 4.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.829 10.983 5.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.025 11.419 3.487 1.00 0.00 H new ATOM 237 N PHE A 16 -1.144 5.596 6.229 1.00 0.00 N ATOM 238 CA PHE A 16 -2.079 4.970 7.150 1.00 0.00 C ATOM 239 C PHE A 16 -2.959 6.011 7.822 1.00 0.00 C ATOM 240 O PHE A 16 -2.465 6.888 8.532 1.00 0.00 O ATOM 241 CB PHE A 16 -1.320 4.161 8.208 1.00 0.00 C ATOM 242 CG PHE A 16 -0.629 2.936 7.666 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.020 2.369 6.462 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.410 2.355 8.362 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.384 1.249 5.966 1.00 0.00 C ATOM 246 CE2 PHE A 16 1.055 1.236 7.874 1.00 0.00 C ATOM 247 CZ PHE A 16 0.660 0.676 6.672 1.00 0.00 C ATOM 0 H PHE A 16 -0.504 6.261 6.663 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.719 4.297 6.579 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.578 4.805 8.679 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.019 3.856 8.987 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.833 2.810 5.905 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.724 2.782 9.303 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.701 0.820 5.027 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.869 0.797 8.431 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.161 -0.200 6.288 1.00 0.00 H new ATOM 257 N PRO A 17 -4.279 5.930 7.602 1.00 0.00 N ATOM 258 CA PRO A 17 -4.898 4.909 6.768 1.00 0.00 C ATOM 259 C PRO A 17 -5.073 5.352 5.316 1.00 0.00 C ATOM 260 O PRO A 17 -5.388 6.515 5.048 1.00 0.00 O ATOM 261 CB PRO A 17 -6.268 4.720 7.423 1.00 0.00 C ATOM 262 CG PRO A 17 -6.507 5.943 8.273 1.00 0.00 C ATOM 263 CD PRO A 17 -5.287 6.827 8.155 1.00 0.00 C ATOM 0 HA PRO A 17 -4.289 4.006 6.715 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.048 4.613 6.669 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.286 3.815 8.031 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.398 6.474 7.938 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.676 5.660 9.312 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.469 7.680 7.501 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.984 7.226 9.123 1.00 0.00 H new ATOM 271 N PHE A 18 -4.894 4.427 4.378 1.00 0.00 N ATOM 272 CA PHE A 18 -5.064 4.763 2.971 1.00 0.00 C ATOM 273 C PHE A 18 -6.426 4.299 2.479 1.00 0.00 C ATOM 274 O PHE A 18 -6.972 3.313 2.972 1.00 0.00 O ATOM 275 CB PHE A 18 -3.942 4.186 2.096 1.00 0.00 C ATOM 276 CG PHE A 18 -3.911 2.681 1.971 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.374 1.890 2.975 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.419 2.061 0.838 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.340 0.510 2.847 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.391 0.686 0.707 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.850 -0.094 1.713 1.00 0.00 C ATOM 0 H PHE A 18 -4.636 3.457 4.562 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.007 5.848 2.885 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.031 4.613 1.097 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.985 4.518 2.500 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.978 2.354 3.866 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.842 2.662 0.047 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.914 -0.094 3.635 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.792 0.220 -0.181 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.826 -1.169 1.613 1.00 0.00 H new ATOM 291 N LEU A 19 -6.976 5.038 1.530 1.00 0.00 N ATOM 292 CA LEU A 19 -8.290 4.742 0.981 1.00 0.00 C ATOM 293 C LEU A 19 -8.210 3.807 -0.221 1.00 0.00 C ATOM 294 O LEU A 19 -7.630 4.152 -1.253 1.00 0.00 O ATOM 295 CB LEU A 19 -8.983 6.044 0.572 1.00 0.00 C ATOM 296 CG LEU A 19 -10.451 5.902 0.172 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.308 5.586 1.386 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.945 7.167 -0.508 1.00 0.00 C ATOM 0 H LEU A 19 -6.527 5.857 1.119 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.866 4.237 1.757 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.915 6.749 1.401 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.436 6.481 -0.263 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.533 5.076 -0.534 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.350 5.489 1.081 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.973 4.651 1.835 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.217 6.391 2.115 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.992 7.046 -0.785 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.846 8.010 0.176 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.352 7.354 -1.403 1.00 0.00 H new ATOM 310 N PHE A 20 -8.820 2.636 -0.083 1.00 0.00 N ATOM 311 CA PHE A 20 -8.857 1.647 -1.150 1.00 0.00 C ATOM 312 C PHE A 20 -10.304 1.288 -1.460 1.00 0.00 C ATOM 313 O PHE A 20 -10.943 0.591 -0.674 1.00 0.00 O ATOM 314 CB PHE A 20 -8.147 0.369 -0.735 1.00 0.00 C ATOM 315 CG PHE A 20 -7.824 -0.549 -1.875 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.618 -0.076 -3.165 1.00 0.00 C ATOM 317 CD2 PHE A 20 -7.737 -1.903 -1.640 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.331 -0.958 -4.192 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.454 -2.786 -2.656 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.251 -2.314 -3.936 1.00 0.00 C ATOM 0 H PHE A 20 -9.301 2.347 0.769 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.361 2.077 -2.020 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.223 0.630 -0.220 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.771 -0.165 -0.018 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.682 0.983 -3.367 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -7.894 -2.279 -0.640 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.170 -0.587 -5.193 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -7.391 -3.845 -2.452 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.030 -3.003 -4.737 1.00 0.00 H new ATOM 330 N ASN A 21 -10.816 1.753 -2.598 1.00 0.00 N ATOM 331 CA ASN A 21 -12.195 1.469 -3.015 1.00 0.00 C ATOM 332 C ASN A 21 -13.222 1.921 -1.978 1.00 0.00 C ATOM 333 O ASN A 21 -14.364 1.454 -1.983 1.00 0.00 O ATOM 334 CB ASN A 21 -12.382 -0.027 -3.281 1.00 0.00 C ATOM 335 CG ASN A 21 -11.470 -0.553 -4.370 1.00 0.00 C ATOM 336 OD1 ASN A 21 -11.476 -0.056 -5.498 1.00 0.00 O ATOM 337 ND2 ASN A 21 -10.684 -1.568 -4.042 1.00 0.00 N ATOM 0 H ASN A 21 -10.294 2.333 -3.255 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.363 2.035 -3.931 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.196 -0.580 -2.360 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.419 -0.214 -3.561 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.052 -1.968 -4.735 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.711 -1.949 -3.096 1.00 0.00 H new ATOM 344 N GLY A 22 -12.822 2.828 -1.100 1.00 0.00 N ATOM 345 CA GLY A 22 -13.730 3.324 -0.086 1.00 0.00 C ATOM 346 C GLY A 22 -13.432 2.806 1.307 1.00 0.00 C ATOM 347 O GLY A 22 -14.098 3.197 2.268 1.00 0.00 O ATOM 0 H GLY A 22 -11.885 3.230 -1.071 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.688 4.413 -0.075 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.749 3.047 -0.357 1.00 0.00 H new ATOM 351 N LYS A 23 -12.429 1.943 1.426 1.00 0.00 N ATOM 352 CA LYS A 23 -12.049 1.392 2.724 1.00 0.00 C ATOM 353 C LYS A 23 -10.650 1.846 3.106 1.00 0.00 C ATOM 354 O LYS A 23 -9.721 1.746 2.308 1.00 0.00 O ATOM 355 CB LYS A 23 -12.095 -0.138 2.705 1.00 0.00 C ATOM 356 CG LYS A 23 -11.928 -0.771 4.081 1.00 0.00 C ATOM 357 CD LYS A 23 -11.812 -2.283 3.996 1.00 0.00 C ATOM 358 CE LYS A 23 -13.033 -2.908 3.338 1.00 0.00 C ATOM 359 NZ LYS A 23 -12.936 -4.391 3.276 1.00 0.00 N ATOM 0 H LYS A 23 -11.866 1.610 0.643 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.764 1.759 3.461 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.046 -0.459 2.280 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.310 -0.509 2.046 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.038 -0.365 4.562 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.779 -0.506 4.709 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.919 -2.548 3.430 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.688 -2.695 4.998 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.928 -2.626 3.893 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.145 -2.510 2.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.788 -4.776 2.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.097 -4.661 2.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.855 -4.774 4.239 1.00 0.00 H new ATOM 373 N GLU A 24 -10.504 2.340 4.325 1.00 0.00 N ATOM 374 CA GLU A 24 -9.210 2.799 4.806 1.00 0.00 C ATOM 375 C GLU A 24 -8.504 1.703 5.596 1.00 0.00 C ATOM 376 O GLU A 24 -9.075 1.119 6.521 1.00 0.00 O ATOM 377 CB GLU A 24 -9.370 4.065 5.650 1.00 0.00 C ATOM 378 CG GLU A 24 -9.749 5.288 4.837 1.00 0.00 C ATOM 379 CD GLU A 24 -10.018 6.500 5.694 1.00 0.00 C ATOM 380 OE1 GLU A 24 -10.909 6.423 6.559 1.00 0.00 O ATOM 381 OE2 GLU A 24 -9.350 7.532 5.492 1.00 0.00 O ATOM 0 H GLU A 24 -11.264 2.434 4.999 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.590 3.041 3.943 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.133 3.892 6.409 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.436 4.263 6.176 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.946 5.516 4.136 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -10.636 5.064 4.244 1.00 0.00 H new ATOM 388 N TYR A 25 -7.268 1.421 5.214 1.00 0.00 N ATOM 389 CA TYR A 25 -6.470 0.387 5.864 1.00 0.00 C ATOM 390 C TYR A 25 -5.412 0.998 6.768 1.00 0.00 C ATOM 391 O TYR A 25 -4.728 1.944 6.382 1.00 0.00 O ATOM 392 CB TYR A 25 -5.796 -0.485 4.813 1.00 0.00 C ATOM 393 CG TYR A 25 -6.771 -1.280 3.979 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.479 -2.345 4.519 1.00 0.00 C ATOM 395 CD2 TYR A 25 -6.991 -0.952 2.650 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.379 -3.062 3.748 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.887 -1.663 1.876 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.577 -2.716 2.431 1.00 0.00 C ATOM 399 OH TYR A 25 -9.467 -3.429 1.664 1.00 0.00 O ATOM 0 H TYR A 25 -6.790 1.898 4.450 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.138 -0.221 6.475 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.198 0.147 4.156 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.108 -1.171 5.307 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.326 -2.618 5.553 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.452 -0.125 2.212 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.923 -3.889 4.179 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.045 -1.394 0.842 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.490 -3.056 0.758 1.00 0.00 H new ATOM 409 N ASN A 26 -5.270 0.441 7.965 1.00 0.00 N ATOM 410 CA ASN A 26 -4.271 0.921 8.923 1.00 0.00 C ATOM 411 C ASN A 26 -2.973 0.143 8.773 1.00 0.00 C ATOM 412 O ASN A 26 -2.016 0.365 9.513 1.00 0.00 O ATOM 413 CB ASN A 26 -4.768 0.795 10.371 1.00 0.00 C ATOM 414 CG ASN A 26 -5.833 1.809 10.740 1.00 0.00 C ATOM 415 OD1 ASN A 26 -6.134 2.002 11.917 1.00 0.00 O ATOM 416 ND2 ASN A 26 -6.418 2.455 9.744 1.00 0.00 N ATOM 0 H ASN A 26 -5.831 -0.343 8.299 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.097 1.975 8.706 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.166 -0.208 10.523 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.921 0.908 11.048 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.147 3.141 9.940 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.140 2.267 8.781 1.00 0.00 H new ATOM 423 N SER A 27 -2.951 -0.782 7.821 1.00 0.00 N ATOM 424 CA SER A 27 -1.779 -1.610 7.575 1.00 0.00 C ATOM 425 C SER A 27 -1.752 -2.084 6.125 1.00 0.00 C ATOM 426 O SER A 27 -2.595 -1.685 5.319 1.00 0.00 O ATOM 427 CB SER A 27 -1.792 -2.807 8.526 1.00 0.00 C ATOM 428 OG SER A 27 -3.073 -3.414 8.553 1.00 0.00 O ATOM 0 H SER A 27 -3.739 -0.978 7.203 1.00 0.00 H new ATOM 0 HA SER A 27 -0.882 -1.018 7.755 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.046 -3.536 8.211 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.517 -2.483 9.530 1.00 0.00 H new ATOM 0 HG SER A 27 -3.060 -4.179 9.166 1.00 0.00 H new ATOM 434 N CYS A 28 -0.796 -2.942 5.796 1.00 0.00 N ATOM 435 CA CYS A 28 -0.696 -3.476 4.440 1.00 0.00 C ATOM 436 C CYS A 28 -1.751 -4.560 4.230 1.00 0.00 C ATOM 437 O CYS A 28 -1.913 -5.445 5.073 1.00 0.00 O ATOM 438 CB CYS A 28 0.702 -4.054 4.155 1.00 0.00 C ATOM 439 SG CYS A 28 2.023 -2.812 3.924 1.00 0.00 S ATOM 0 H CYS A 28 -0.083 -3.282 6.441 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.866 -2.652 3.747 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.982 -4.710 4.979 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.646 -4.673 3.260 1.00 0.00 H new ATOM 444 N THR A 29 -2.466 -4.494 3.115 1.00 0.00 N ATOM 445 CA THR A 29 -3.492 -5.476 2.815 1.00 0.00 C ATOM 446 C THR A 29 -3.149 -6.219 1.531 1.00 0.00 C ATOM 447 O THR A 29 -2.340 -5.743 0.741 1.00 0.00 O ATOM 448 CB THR A 29 -4.866 -4.790 2.696 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.893 -5.743 2.478 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.944 -3.769 1.575 1.00 0.00 C ATOM 0 H THR A 29 -2.352 -3.770 2.405 1.00 0.00 H new ATOM 0 HA THR A 29 -3.538 -6.199 3.629 1.00 0.00 H new ATOM 0 HB THR A 29 -5.002 -4.272 3.645 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.452 -5.456 1.726 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.941 -3.328 1.553 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.205 -2.986 1.744 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.743 -4.259 0.622 1.00 0.00 H new ATOM 458 N ASP A 30 -3.762 -7.382 1.318 1.00 0.00 N ATOM 459 CA ASP A 30 -3.507 -8.157 0.107 1.00 0.00 C ATOM 460 C ASP A 30 -4.643 -7.968 -0.878 1.00 0.00 C ATOM 461 O ASP A 30 -4.659 -8.577 -1.944 1.00 0.00 O ATOM 462 CB ASP A 30 -3.345 -9.650 0.390 1.00 0.00 C ATOM 463 CG ASP A 30 -3.246 -10.012 1.853 1.00 0.00 C ATOM 464 OD1 ASP A 30 -4.205 -9.733 2.601 1.00 0.00 O ATOM 465 OD2 ASP A 30 -2.225 -10.600 2.248 1.00 0.00 O ATOM 0 H ASP A 30 -4.432 -7.804 1.961 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.570 -7.789 -0.310 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.192 -10.181 -0.044 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.450 -10.007 -0.119 1.00 0.00 H new ATOM 470 N THR A 31 -5.600 -7.141 -0.490 1.00 0.00 N ATOM 471 CA THR A 31 -6.774 -6.863 -1.308 1.00 0.00 C ATOM 472 C THR A 31 -6.367 -6.342 -2.677 1.00 0.00 C ATOM 473 O THR A 31 -5.460 -5.523 -2.790 1.00 0.00 O ATOM 474 CB THR A 31 -7.659 -5.847 -0.596 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.919 -6.264 0.734 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.995 -5.618 -1.270 1.00 0.00 C ATOM 0 H THR A 31 -5.587 -6.643 0.400 1.00 0.00 H new ATOM 0 HA THR A 31 -7.331 -7.789 -1.453 1.00 0.00 H new ATOM 0 HB THR A 31 -7.099 -4.912 -0.626 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.388 -5.551 1.215 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.567 -4.883 -0.704 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.833 -5.250 -2.283 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.549 -6.556 -1.309 1.00 0.00 H new ATOM 484 N GLY A 32 -7.027 -6.832 -3.714 1.00 0.00 N ATOM 485 CA GLY A 32 -6.704 -6.412 -5.054 1.00 0.00 C ATOM 486 C GLY A 32 -5.634 -7.294 -5.671 1.00 0.00 C ATOM 487 O GLY A 32 -5.657 -7.565 -6.873 1.00 0.00 O ATOM 0 H GLY A 32 -7.782 -7.515 -3.648 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.602 -6.441 -5.672 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.360 -5.378 -5.039 1.00 0.00 H new ATOM 491 N ARG A 33 -4.703 -7.743 -4.834 1.00 0.00 N ATOM 492 CA ARG A 33 -3.612 -8.610 -5.263 1.00 0.00 C ATOM 493 C ARG A 33 -4.061 -10.067 -5.273 1.00 0.00 C ATOM 494 O ARG A 33 -4.850 -10.483 -4.426 1.00 0.00 O ATOM 495 CB ARG A 33 -2.424 -8.451 -4.308 1.00 0.00 C ATOM 496 CG ARG A 33 -1.833 -7.047 -4.272 1.00 0.00 C ATOM 497 CD ARG A 33 -1.180 -6.660 -5.592 1.00 0.00 C ATOM 498 NE ARG A 33 -0.129 -7.595 -6.017 1.00 0.00 N ATOM 499 CZ ARG A 33 0.678 -7.372 -7.055 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.637 -6.208 -7.693 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.535 -8.307 -7.444 1.00 0.00 N ATOM 0 H ARG A 33 -4.684 -7.516 -3.840 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.315 -8.325 -6.272 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.742 -8.725 -3.302 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.643 -9.154 -4.598 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.619 -6.330 -4.034 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.095 -6.987 -3.473 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.945 -6.608 -6.366 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.753 -5.662 -5.499 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.010 -8.460 -5.490 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.013 -5.483 -7.389 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.255 -6.039 -8.487 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.577 -9.198 -6.949 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.152 -8.135 -8.238 1.00 0.00 H new ATOM 515 N SER A 34 -3.559 -10.843 -6.223 1.00 0.00 N ATOM 516 CA SER A 34 -3.919 -12.253 -6.319 1.00 0.00 C ATOM 517 C SER A 34 -2.870 -13.137 -5.650 1.00 0.00 C ATOM 518 O SER A 34 -3.120 -14.306 -5.364 1.00 0.00 O ATOM 519 CB SER A 34 -4.073 -12.648 -7.787 1.00 0.00 C ATOM 520 OG SER A 34 -4.990 -11.791 -8.450 1.00 0.00 O ATOM 0 H SER A 34 -2.904 -10.523 -6.936 1.00 0.00 H new ATOM 0 HA SER A 34 -4.866 -12.400 -5.800 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.104 -12.603 -8.283 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.419 -13.679 -7.856 1.00 0.00 H new ATOM 0 HG SER A 34 -5.071 -12.062 -9.388 1.00 0.00 H new ATOM 526 N ASP A 35 -1.687 -12.580 -5.424 1.00 0.00 N ATOM 527 CA ASP A 35 -0.596 -13.330 -4.818 1.00 0.00 C ATOM 528 C ASP A 35 -0.628 -13.278 -3.301 1.00 0.00 C ATOM 529 O ASP A 35 0.214 -13.875 -2.634 1.00 0.00 O ATOM 530 CB ASP A 35 0.741 -12.788 -5.293 1.00 0.00 C ATOM 531 CG ASP A 35 0.631 -11.838 -6.461 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.358 -12.298 -7.584 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.799 -10.620 -6.248 1.00 0.00 O ATOM 0 H ASP A 35 -1.459 -11.612 -5.651 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.722 -14.368 -5.127 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.230 -12.276 -4.465 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.382 -13.623 -5.575 1.00 0.00 H new ATOM 538 N GLY A 36 -1.581 -12.550 -2.761 1.00 0.00 N ATOM 539 CA GLY A 36 -1.678 -12.418 -1.321 1.00 0.00 C ATOM 540 C GLY A 36 -0.507 -11.640 -0.740 1.00 0.00 C ATOM 541 O GLY A 36 0.021 -11.991 0.318 1.00 0.00 O ATOM 0 H GLY A 36 -2.293 -12.045 -3.289 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.610 -11.915 -1.065 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.716 -13.409 -0.868 1.00 0.00 H new ATOM 545 N PHE A 37 -0.096 -10.576 -1.428 1.00 0.00 N ATOM 546 CA PHE A 37 1.008 -9.749 -0.963 1.00 0.00 C ATOM 547 C PHE A 37 0.482 -8.497 -0.291 1.00 0.00 C ATOM 548 O PHE A 37 -0.466 -7.877 -0.769 1.00 0.00 O ATOM 549 CB PHE A 37 1.940 -9.368 -2.112 1.00 0.00 C ATOM 550 CG PHE A 37 2.935 -10.436 -2.463 1.00 0.00 C ATOM 551 CD1 PHE A 37 3.756 -10.981 -1.485 1.00 0.00 C ATOM 552 CD2 PHE A 37 3.066 -10.886 -3.765 1.00 0.00 C ATOM 553 CE1 PHE A 37 4.682 -11.955 -1.799 1.00 0.00 C ATOM 554 CE2 PHE A 37 3.990 -11.861 -4.085 1.00 0.00 C ATOM 555 CZ PHE A 37 4.799 -12.397 -3.101 1.00 0.00 C ATOM 0 H PHE A 37 -0.512 -10.270 -2.307 1.00 0.00 H new ATOM 0 HA PHE A 37 1.578 -10.333 -0.240 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.341 -9.139 -2.993 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.477 -8.457 -1.846 1.00 0.00 H new ATOM 0 HD1 PHE A 37 3.669 -10.638 -0.465 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.439 -10.470 -4.539 1.00 0.00 H new ATOM 0 HE1 PHE A 37 5.314 -12.370 -1.028 1.00 0.00 H new ATOM 0 HE2 PHE A 37 4.081 -12.205 -5.105 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.521 -13.160 -3.351 1.00 0.00 H new ATOM 565 N LEU A 38 1.105 -8.130 0.818 1.00 0.00 N ATOM 566 CA LEU A 38 0.704 -6.950 1.570 1.00 0.00 C ATOM 567 C LEU A 38 1.248 -5.683 0.929 1.00 0.00 C ATOM 568 O LEU A 38 2.460 -5.530 0.773 1.00 0.00 O ATOM 569 CB LEU A 38 1.207 -7.063 3.004 1.00 0.00 C ATOM 570 CG LEU A 38 0.651 -8.238 3.803 1.00 0.00 C ATOM 571 CD1 LEU A 38 1.201 -8.222 5.215 1.00 0.00 C ATOM 572 CD2 LEU A 38 -0.867 -8.201 3.835 1.00 0.00 C ATOM 0 H LEU A 38 1.895 -8.635 1.219 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.384 -6.892 1.567 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.294 -7.141 2.984 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.963 -6.140 3.530 1.00 0.00 H new ATOM 0 HG LEU A 38 0.963 -9.160 3.312 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.796 -9.066 5.773 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.288 -8.297 5.183 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.916 -7.292 5.706 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.240 -9.049 4.410 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.199 -7.273 4.300 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.254 -8.255 2.817 1.00 0.00 H new ATOM 584 N TRP A 39 0.361 -4.769 0.569 1.00 0.00 N ATOM 585 CA TRP A 39 0.779 -3.513 -0.046 1.00 0.00 C ATOM 586 C TRP A 39 0.136 -2.321 0.652 1.00 0.00 C ATOM 587 O TRP A 39 -0.753 -2.475 1.492 1.00 0.00 O ATOM 588 CB TRP A 39 0.440 -3.482 -1.546 1.00 0.00 C ATOM 589 CG TRP A 39 -1.030 -3.514 -1.847 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.825 -4.620 -1.919 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.883 -2.389 -2.111 1.00 0.00 C ATOM 592 NE1 TRP A 39 -3.111 -4.255 -2.212 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.175 -2.895 -2.333 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.687 -1.010 -2.180 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.256 -2.069 -2.616 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.763 -0.194 -2.466 1.00 0.00 C ATOM 597 CH2 TRP A 39 -4.034 -0.729 -2.679 1.00 0.00 C ATOM 0 H TRP A 39 -0.647 -4.869 0.690 1.00 0.00 H new ATOM 0 HA TRP A 39 1.861 -3.445 0.066 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.870 -2.582 -1.985 1.00 0.00 H new ATOM 0 HB3 TRP A 39 0.917 -4.333 -2.032 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.489 -5.635 -1.767 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.897 -4.896 -2.323 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.708 -0.587 -2.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.242 -2.479 -2.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.619 0.875 -2.526 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.858 -0.066 -2.898 1.00 0.00 H new ATOM 608 N CYS A 40 0.598 -1.136 0.293 1.00 0.00 N ATOM 609 CA CYS A 40 0.090 0.106 0.851 1.00 0.00 C ATOM 610 C CYS A 40 0.289 1.212 -0.172 1.00 0.00 C ATOM 611 O CYS A 40 1.125 1.077 -1.065 1.00 0.00 O ATOM 612 CB CYS A 40 0.854 0.451 2.128 1.00 0.00 C ATOM 613 SG CYS A 40 2.609 0.872 1.836 1.00 0.00 S ATOM 0 H CYS A 40 1.339 -1.007 -0.396 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.968 -0.001 1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.364 1.291 2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.801 -0.395 2.814 1.00 0.00 H new ATOM 618 N SER A 41 -0.448 2.306 -0.059 1.00 0.00 N ATOM 619 CA SER A 41 -0.278 3.400 -1.002 1.00 0.00 C ATOM 620 C SER A 41 0.529 4.515 -0.356 1.00 0.00 C ATOM 621 O SER A 41 0.655 4.570 0.868 1.00 0.00 O ATOM 622 CB SER A 41 -1.632 3.929 -1.499 1.00 0.00 C ATOM 623 OG SER A 41 -2.425 4.405 -0.429 1.00 0.00 O ATOM 0 H SER A 41 -1.155 2.459 0.660 1.00 0.00 H new ATOM 0 HA SER A 41 0.263 3.023 -1.870 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.469 4.732 -2.218 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.164 3.135 -2.023 1.00 0.00 H new ATOM 0 HG SER A 41 -2.372 5.383 -0.393 1.00 0.00 H new ATOM 629 N THR A 42 1.077 5.397 -1.172 1.00 0.00 N ATOM 630 CA THR A 42 1.863 6.505 -0.662 1.00 0.00 C ATOM 631 C THR A 42 0.963 7.722 -0.482 1.00 0.00 C ATOM 632 O THR A 42 1.237 8.606 0.332 1.00 0.00 O ATOM 633 CB THR A 42 3.009 6.817 -1.625 1.00 0.00 C ATOM 634 OG1 THR A 42 3.650 5.621 -2.031 1.00 0.00 O ATOM 635 CG2 THR A 42 4.067 7.724 -1.036 1.00 0.00 C ATOM 0 H THR A 42 0.993 5.368 -2.188 1.00 0.00 H new ATOM 0 HA THR A 42 2.291 6.238 0.304 1.00 0.00 H new ATOM 0 HB THR A 42 2.547 7.333 -2.467 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.380 5.835 -2.648 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.847 7.901 -1.776 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.614 8.674 -0.751 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.502 7.251 -0.156 1.00 0.00 H new ATOM 643 N THR A 43 -0.114 7.750 -1.250 1.00 0.00 N ATOM 644 CA THR A 43 -1.067 8.838 -1.196 1.00 0.00 C ATOM 645 C THR A 43 -2.332 8.415 -0.451 1.00 0.00 C ATOM 646 O THR A 43 -2.496 7.240 -0.116 1.00 0.00 O ATOM 647 CB THR A 43 -1.394 9.282 -2.618 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.807 8.172 -3.407 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.216 9.928 -3.317 1.00 0.00 C ATOM 0 H THR A 43 -0.348 7.021 -1.924 1.00 0.00 H new ATOM 0 HA THR A 43 -0.632 9.674 -0.649 1.00 0.00 H new ATOM 0 HB THR A 43 -2.194 10.016 -2.523 1.00 0.00 H new ATOM 0 HG1 THR A 43 -2.778 8.207 -3.538 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.508 10.223 -4.325 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.100 10.809 -2.758 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.609 9.218 -3.372 1.00 0.00 H new ATOM 657 N TYR A 44 -3.211 9.377 -0.187 1.00 0.00 N ATOM 658 CA TYR A 44 -4.456 9.105 0.527 1.00 0.00 C ATOM 659 C TYR A 44 -5.346 8.157 -0.264 1.00 0.00 C ATOM 660 O TYR A 44 -5.807 7.148 0.257 1.00 0.00 O ATOM 661 CB TYR A 44 -5.226 10.391 0.816 1.00 0.00 C ATOM 662 CG TYR A 44 -4.556 11.317 1.818 1.00 0.00 C ATOM 663 CD1 TYR A 44 -3.416 12.044 1.485 1.00 0.00 C ATOM 664 CD2 TYR A 44 -5.068 11.463 3.102 1.00 0.00 C ATOM 665 CE1 TYR A 44 -2.814 12.887 2.401 1.00 0.00 C ATOM 666 CE2 TYR A 44 -4.468 12.302 4.019 1.00 0.00 C ATOM 667 CZ TYR A 44 -3.342 13.009 3.664 1.00 0.00 C ATOM 668 OH TYR A 44 -2.748 13.847 4.575 1.00 0.00 O ATOM 0 H TYR A 44 -3.085 10.353 -0.457 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.183 8.637 1.473 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.369 10.932 -0.120 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.217 10.130 1.188 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.995 11.948 0.495 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.951 10.910 3.387 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.933 13.447 2.125 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.881 12.403 5.012 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.246 13.819 5.419 1.00 0.00 H new ATOM 678 N ASN A 45 -5.586 8.483 -1.524 1.00 0.00 N ATOM 679 CA ASN A 45 -6.423 7.646 -2.366 1.00 0.00 C ATOM 680 C ASN A 45 -5.553 6.960 -3.411 1.00 0.00 C ATOM 681 O ASN A 45 -4.882 7.624 -4.202 1.00 0.00 O ATOM 682 CB ASN A 45 -7.516 8.494 -3.038 1.00 0.00 C ATOM 683 CG ASN A 45 -8.630 7.720 -3.683 1.00 0.00 C ATOM 684 OD1 ASN A 45 -9.675 8.290 -4.000 1.00 0.00 O ATOM 685 ND2 ASN A 45 -8.446 6.448 -3.937 1.00 0.00 N ATOM 0 H ASN A 45 -5.216 9.315 -1.983 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.913 6.887 -1.757 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.946 9.160 -2.290 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.049 9.124 -3.795 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.176 5.911 -4.406 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.573 5.995 -3.666 1.00 0.00 H new ATOM 692 N PHE A 46 -5.558 5.631 -3.405 1.00 0.00 N ATOM 693 CA PHE A 46 -4.754 4.863 -4.352 1.00 0.00 C ATOM 694 C PHE A 46 -5.236 5.062 -5.792 1.00 0.00 C ATOM 695 O PHE A 46 -4.432 5.104 -6.720 1.00 0.00 O ATOM 696 CB PHE A 46 -4.778 3.372 -3.988 1.00 0.00 C ATOM 697 CG PHE A 46 -4.011 2.513 -4.963 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.673 2.768 -5.237 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.627 1.459 -5.617 1.00 0.00 C ATOM 700 CE1 PHE A 46 -1.977 1.991 -6.141 1.00 0.00 C ATOM 701 CE2 PHE A 46 -3.931 0.680 -6.520 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.605 0.946 -6.782 1.00 0.00 C ATOM 0 H PHE A 46 -6.107 5.064 -2.758 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.730 5.230 -4.288 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.360 3.241 -2.990 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.812 3.030 -3.947 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.172 3.584 -4.737 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.666 1.243 -5.418 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -0.938 2.203 -6.346 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.427 -0.138 -7.021 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.060 0.337 -7.488 1.00 0.00 H new ATOM 712 N GLU A 47 -6.547 5.174 -5.971 1.00 0.00 N ATOM 713 CA GLU A 47 -7.136 5.361 -7.295 1.00 0.00 C ATOM 714 C GLU A 47 -6.711 6.689 -7.917 1.00 0.00 C ATOM 715 O GLU A 47 -6.287 6.743 -9.072 1.00 0.00 O ATOM 716 CB GLU A 47 -8.664 5.338 -7.191 1.00 0.00 C ATOM 717 CG GLU A 47 -9.371 5.490 -8.525 1.00 0.00 C ATOM 718 CD GLU A 47 -10.792 5.974 -8.367 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.222 6.184 -7.216 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.472 6.164 -9.391 1.00 0.00 O ATOM 0 H GLU A 47 -7.227 5.138 -5.212 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.782 4.548 -7.929 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.973 4.399 -6.731 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.986 6.140 -6.526 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.818 6.192 -9.149 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.371 4.532 -9.045 1.00 0.00 H new ATOM 727 N LYS A 48 -6.883 7.757 -7.149 1.00 0.00 N ATOM 728 CA LYS A 48 -6.579 9.113 -7.602 1.00 0.00 C ATOM 729 C LYS A 48 -5.132 9.278 -8.084 1.00 0.00 C ATOM 730 O LYS A 48 -4.904 9.633 -9.239 1.00 0.00 O ATOM 731 CB LYS A 48 -6.899 10.120 -6.476 1.00 0.00 C ATOM 732 CG LYS A 48 -6.293 11.521 -6.644 1.00 0.00 C ATOM 733 CD LYS A 48 -6.620 12.401 -5.450 1.00 0.00 C ATOM 734 CE LYS A 48 -5.993 13.777 -5.587 1.00 0.00 C ATOM 735 NZ LYS A 48 -4.525 13.690 -5.810 1.00 0.00 N ATOM 0 H LYS A 48 -7.237 7.710 -6.194 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.210 9.314 -8.468 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -7.982 10.219 -6.399 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.549 9.704 -5.531 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.212 11.442 -6.757 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.676 11.980 -7.555 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.701 12.500 -5.355 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.262 11.926 -4.537 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.457 14.308 -6.418 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.191 14.359 -4.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.064 14.539 -5.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.151 12.846 -5.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.332 13.624 -6.830 1.00 0.00 H new ATOM 749 N ASP A 49 -4.159 9.052 -7.204 1.00 0.00 N ATOM 750 CA ASP A 49 -2.756 9.219 -7.580 1.00 0.00 C ATOM 751 C ASP A 49 -2.180 7.956 -8.216 1.00 0.00 C ATOM 752 O ASP A 49 -1.743 7.979 -9.367 1.00 0.00 O ATOM 753 CB ASP A 49 -1.916 9.646 -6.373 1.00 0.00 C ATOM 754 CG ASP A 49 -2.259 11.041 -5.898 1.00 0.00 C ATOM 755 OD1 ASP A 49 -3.372 11.242 -5.371 1.00 0.00 O ATOM 756 OD2 ASP A 49 -1.413 11.942 -6.050 1.00 0.00 O ATOM 0 H ASP A 49 -4.312 8.757 -6.240 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.716 10.009 -8.330 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.070 8.939 -5.558 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.859 9.604 -6.636 1.00 0.00 H new ATOM 761 N GLY A 50 -2.194 6.854 -7.479 1.00 0.00 N ATOM 762 CA GLY A 50 -1.680 5.605 -8.012 1.00 0.00 C ATOM 763 C GLY A 50 -0.338 5.186 -7.432 1.00 0.00 C ATOM 764 O GLY A 50 0.281 4.243 -7.923 1.00 0.00 O ATOM 0 H GLY A 50 -2.550 6.801 -6.525 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.407 4.815 -7.823 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.583 5.697 -9.094 1.00 0.00 H new ATOM 768 N LYS A 51 0.113 5.866 -6.386 1.00 0.00 N ATOM 769 CA LYS A 51 1.384 5.534 -5.750 1.00 0.00 C ATOM 770 C LYS A 51 1.201 4.377 -4.778 1.00 0.00 C ATOM 771 O LYS A 51 0.352 4.444 -3.886 1.00 0.00 O ATOM 772 CB LYS A 51 1.940 6.744 -5.001 1.00 0.00 C ATOM 773 CG LYS A 51 2.675 7.750 -5.870 1.00 0.00 C ATOM 774 CD LYS A 51 1.775 8.439 -6.883 1.00 0.00 C ATOM 775 CE LYS A 51 2.557 9.435 -7.723 1.00 0.00 C ATOM 776 NZ LYS A 51 1.704 10.080 -8.760 1.00 0.00 N ATOM 0 H LYS A 51 -0.381 6.650 -5.959 1.00 0.00 H new ATOM 0 HA LYS A 51 2.089 5.243 -6.529 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.117 7.252 -4.499 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.619 6.392 -4.224 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.135 8.504 -5.231 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.483 7.243 -6.398 1.00 0.00 H new ATOM 0 HD2 LYS A 51 1.315 7.693 -7.532 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.965 8.953 -6.364 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.982 10.201 -7.075 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.392 8.926 -8.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.276 10.752 -9.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.319 9.352 -9.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.921 10.587 -8.300 1.00 0.00 H new ATOM 790 N TYR A 52 1.979 3.314 -4.946 1.00 0.00 N ATOM 791 CA TYR A 52 1.865 2.161 -4.074 1.00 0.00 C ATOM 792 C TYR A 52 3.194 1.446 -3.922 1.00 0.00 C ATOM 793 O TYR A 52 4.162 1.723 -4.633 1.00 0.00 O ATOM 794 CB TYR A 52 0.831 1.185 -4.642 1.00 0.00 C ATOM 795 CG TYR A 52 1.310 0.436 -5.870 1.00 0.00 C ATOM 796 CD1 TYR A 52 1.116 0.952 -7.145 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.965 -0.783 -5.751 1.00 0.00 C ATOM 798 CE1 TYR A 52 1.556 0.272 -8.262 1.00 0.00 C ATOM 799 CE2 TYR A 52 2.409 -1.468 -6.861 1.00 0.00 C ATOM 800 CZ TYR A 52 2.201 -0.939 -8.116 1.00 0.00 C ATOM 801 OH TYR A 52 2.635 -1.620 -9.227 1.00 0.00 O ATOM 0 H TYR A 52 2.689 3.230 -5.673 1.00 0.00 H new ATOM 0 HA TYR A 52 1.550 2.514 -3.092 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.562 0.464 -3.870 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.075 1.736 -4.894 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.613 1.900 -7.264 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.129 -1.202 -4.769 1.00 0.00 H new ATOM 0 HE1 TYR A 52 1.396 0.686 -9.247 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.917 -2.414 -6.748 1.00 0.00 H new ATOM 0 HH TYR A 52 3.070 -2.454 -8.951 1.00 0.00 H new ATOM 811 N GLY A 53 3.208 0.494 -3.009 1.00 0.00 N ATOM 812 CA GLY A 53 4.374 -0.307 -2.764 1.00 0.00 C ATOM 813 C GLY A 53 4.044 -1.454 -1.845 1.00 0.00 C ATOM 814 O GLY A 53 2.978 -1.466 -1.229 1.00 0.00 O ATOM 0 H GLY A 53 2.408 0.260 -2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.764 -0.690 -3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.158 0.307 -2.321 1.00 0.00 H new ATOM 818 N PHE A 54 4.927 -2.431 -1.755 1.00 0.00 N ATOM 819 CA PHE A 54 4.673 -3.581 -0.904 1.00 0.00 C ATOM 820 C PHE A 54 5.390 -3.461 0.428 1.00 0.00 C ATOM 821 O PHE A 54 6.458 -2.852 0.517 1.00 0.00 O ATOM 822 CB PHE A 54 5.095 -4.867 -1.607 1.00 0.00 C ATOM 823 CG PHE A 54 4.384 -5.089 -2.912 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.013 -5.277 -2.941 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.082 -5.095 -4.106 1.00 0.00 C ATOM 826 CE1 PHE A 54 2.352 -5.467 -4.135 1.00 0.00 C ATOM 827 CE2 PHE A 54 4.427 -5.286 -5.303 1.00 0.00 C ATOM 828 CZ PHE A 54 3.060 -5.469 -5.320 1.00 0.00 C ATOM 0 H PHE A 54 5.817 -2.453 -2.254 1.00 0.00 H new ATOM 0 HA PHE A 54 3.601 -3.613 -0.708 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.170 -4.840 -1.786 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.903 -5.714 -0.948 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.455 -5.275 -2.017 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.152 -4.948 -4.100 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.282 -5.614 -4.144 1.00 0.00 H new ATOM 0 HE2 PHE A 54 4.984 -5.292 -6.228 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.545 -5.614 -6.258 1.00 0.00 H new ATOM 838 N CYS A 55 4.805 -4.067 1.458 1.00 0.00 N ATOM 839 CA CYS A 55 5.401 -4.058 2.789 1.00 0.00 C ATOM 840 C CYS A 55 6.744 -4.793 2.737 1.00 0.00 C ATOM 841 O CYS A 55 6.916 -5.705 1.924 1.00 0.00 O ATOM 842 CB CYS A 55 4.454 -4.716 3.806 1.00 0.00 C ATOM 843 SG CYS A 55 3.619 -3.552 4.951 1.00 0.00 S ATOM 0 H CYS A 55 3.920 -4.570 1.396 1.00 0.00 H new ATOM 0 HA CYS A 55 5.567 -3.030 3.110 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.693 -5.276 3.262 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.021 -5.437 4.394 1.00 0.00 H new