USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 326 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 11 THR OG1 : rot 93:sc= 0.768 USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 0.876 USER MOD Single : A 5 THR OG1 : rot 162:sc= -0.441! USER MOD Single : A 6 ASN : amide:sc= 1 K(o=1,f=-8.4!) USER MOD Single : A 12 LYS NZ :NH3+ -161:sc= 1.26 (180deg=1.22) USER MOD Single : A 15 LYS NZ :NH3+ -152:sc= 1.22 (180deg=0.804) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 107:sc= 1.07 USER MOD Single : A 29 SER OG : rot -142:sc= -2.58! USER MOD Single : A 33 ASN : amide:sc= -1.03 K(o=-1,f=-2.5!) USER MOD Single : A 35 LYS NZ :NH3+ 162:sc= 1.21 (180deg=0.975) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.02 USER MOD Single : A 40 ASN : amide:sc=-0.00411 K(o=-0.0041,f=-2.2!) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.0084 USER MOD ----------------------------------------------------------------- ATOM 39 N ILE A 3 -4.299 -1.739 11.137 1.00 0.00 N ATOM 40 CA ILE A 3 -3.906 -1.665 9.766 1.00 0.00 C ATOM 41 C ILE A 3 -5.128 -1.486 8.844 1.00 0.00 C ATOM 42 O ILE A 3 -6.095 -2.260 8.889 1.00 0.00 O ATOM 43 CB ILE A 3 -2.996 -2.882 9.360 1.00 0.00 C ATOM 44 CG1 ILE A 3 -2.121 -2.520 8.178 1.00 0.00 C ATOM 45 CG2 ILE A 3 -3.781 -4.165 9.084 1.00 0.00 C ATOM 46 CD1 ILE A 3 -1.230 -1.327 8.438 1.00 0.00 C ATOM 0 HA ILE A 3 -3.291 -0.774 9.636 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.365 -3.095 10.223 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.501 -3.378 7.917 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.755 -2.311 7.316 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.090 -4.962 8.810 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.332 -4.454 9.979 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.481 -3.994 8.266 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.630 -1.121 7.552 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.845 -0.457 8.670 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.572 -1.541 9.280 1.00 0.00 H new ATOM 58 N CYS A 4 -5.114 -0.417 8.080 1.00 0.00 N ATOM 59 CA CYS A 4 -6.167 -0.112 7.177 1.00 0.00 C ATOM 60 C CYS A 4 -5.605 0.342 5.851 1.00 0.00 C ATOM 61 O CYS A 4 -6.013 1.362 5.281 1.00 0.00 O ATOM 62 CB CYS A 4 -7.078 0.932 7.780 1.00 0.00 C ATOM 63 SG CYS A 4 -8.299 0.261 8.969 1.00 0.00 S ATOM 0 H CYS A 4 -4.355 0.265 8.079 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.757 -1.010 6.996 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.469 1.682 8.285 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.611 1.442 6.977 1.00 0.00 H new ATOM 68 N THR A 5 -4.656 -0.412 5.383 1.00 0.00 N ATOM 69 CA THR A 5 -4.003 -0.199 4.129 1.00 0.00 C ATOM 70 C THR A 5 -4.949 -0.556 2.980 1.00 0.00 C ATOM 71 O THR A 5 -5.937 -1.257 3.192 1.00 0.00 O ATOM 72 CB THR A 5 -2.798 -1.128 4.103 1.00 0.00 C ATOM 73 OG1 THR A 5 -2.901 -2.001 5.254 1.00 0.00 O ATOM 74 CG2 THR A 5 -1.509 -0.335 4.196 1.00 0.00 C ATOM 0 H THR A 5 -4.302 -1.226 5.886 1.00 0.00 H new ATOM 0 HA THR A 5 -3.706 0.843 4.014 1.00 0.00 H new ATOM 0 HB THR A 5 -2.784 -1.694 3.172 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.328 -2.785 5.122 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.660 -1.018 4.176 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.443 0.352 3.352 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.497 0.232 5.127 1.00 0.00 H new ATOM 82 N ASN A 6 -4.671 -0.060 1.796 1.00 0.00 N ATOM 83 CA ASN A 6 -5.469 -0.379 0.622 1.00 0.00 C ATOM 84 C ASN A 6 -4.641 -0.112 -0.619 1.00 0.00 C ATOM 85 O ASN A 6 -3.774 0.767 -0.612 1.00 0.00 O ATOM 86 CB ASN A 6 -6.811 0.415 0.597 1.00 0.00 C ATOM 87 CG ASN A 6 -6.730 1.795 -0.054 1.00 0.00 C ATOM 88 OD1 ASN A 6 -6.933 1.935 -1.259 1.00 0.00 O ATOM 89 ND2 ASN A 6 -6.447 2.808 0.719 1.00 0.00 N ATOM 0 H ASN A 6 -3.892 0.572 1.614 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.742 -1.434 0.655 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -7.557 -0.177 0.067 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.166 0.533 1.621 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.389 3.748 0.327 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.284 2.660 1.715 1.00 0.00 H new ATOM 96 N CYS A 7 -4.877 -0.857 -1.668 1.00 0.00 N ATOM 97 CA CYS A 7 -4.098 -0.703 -2.869 1.00 0.00 C ATOM 98 C CYS A 7 -4.877 0.001 -3.968 1.00 0.00 C ATOM 99 O CYS A 7 -4.540 -0.086 -5.148 1.00 0.00 O ATOM 100 CB CYS A 7 -3.540 -2.038 -3.353 1.00 0.00 C ATOM 101 SG CYS A 7 -2.078 -1.861 -4.440 1.00 0.00 S ATOM 0 H CYS A 7 -5.600 -1.575 -1.715 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.252 -0.065 -2.615 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.270 -2.646 -2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.320 -2.577 -3.890 1.00 0.00 H new ATOM 106 N CYS A 8 -5.927 0.675 -3.604 1.00 0.00 N ATOM 107 CA CYS A 8 -6.595 1.507 -4.555 1.00 0.00 C ATOM 108 C CYS A 8 -5.864 2.835 -4.518 1.00 0.00 C ATOM 109 O CYS A 8 -5.503 3.408 -5.551 1.00 0.00 O ATOM 110 CB CYS A 8 -8.077 1.674 -4.212 1.00 0.00 C ATOM 111 SG CYS A 8 -9.101 2.254 -5.612 1.00 0.00 S ATOM 0 H CYS A 8 -6.334 0.665 -2.669 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.574 1.067 -5.552 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.468 0.720 -3.860 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.172 2.381 -3.388 1.00 0.00 H new ATOM 116 N ALA A 9 -5.618 3.293 -3.307 1.00 0.00 N ATOM 117 CA ALA A 9 -4.819 4.452 -3.076 1.00 0.00 C ATOM 118 C ALA A 9 -3.348 4.031 -2.893 1.00 0.00 C ATOM 119 O ALA A 9 -2.647 3.708 -3.880 1.00 0.00 O ATOM 120 CB ALA A 9 -5.345 5.248 -1.885 1.00 0.00 C ATOM 0 H ALA A 9 -5.976 2.859 -2.456 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.877 5.113 -3.940 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.719 6.127 -1.729 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.370 5.563 -2.082 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.323 4.624 -0.992 1.00 0.00 H new ATOM 126 N GLY A 10 -2.900 3.956 -1.657 1.00 0.00 N ATOM 127 CA GLY A 10 -1.551 3.620 -1.397 1.00 0.00 C ATOM 128 C GLY A 10 -0.617 4.757 -1.749 1.00 0.00 C ATOM 129 O GLY A 10 -0.909 5.926 -1.485 1.00 0.00 O ATOM 0 H GLY A 10 -3.467 4.127 -0.827 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.435 3.366 -0.343 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.279 2.734 -1.970 1.00 0.00 H new ATOM 133 N THR A 11 0.514 4.431 -2.318 1.00 0.00 N ATOM 134 CA THR A 11 1.493 5.415 -2.706 1.00 0.00 C ATOM 135 C THR A 11 2.324 4.856 -3.853 1.00 0.00 C ATOM 136 O THR A 11 2.936 3.793 -3.713 1.00 0.00 O ATOM 137 CB THR A 11 2.427 5.766 -1.515 1.00 0.00 C ATOM 138 OG1 THR A 11 1.638 5.942 -0.316 1.00 0.00 O ATOM 139 CG2 THR A 11 3.201 7.048 -1.796 1.00 0.00 C ATOM 0 H THR A 11 0.784 3.470 -2.527 1.00 0.00 H new ATOM 0 HA THR A 11 0.977 6.323 -3.017 1.00 0.00 H new ATOM 0 HB THR A 11 3.135 4.949 -1.380 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.594 5.095 0.174 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.849 7.275 -0.949 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.808 6.918 -2.692 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.501 7.870 -1.948 1.00 0.00 H new ATOM 147 N LYS A 12 2.280 5.531 -4.984 1.00 0.00 N ATOM 148 CA LYS A 12 3.040 5.152 -6.166 1.00 0.00 C ATOM 149 C LYS A 12 4.535 5.090 -5.848 1.00 0.00 C ATOM 150 O LYS A 12 5.100 6.032 -5.279 1.00 0.00 O ATOM 151 CB LYS A 12 2.795 6.174 -7.284 1.00 0.00 C ATOM 152 CG LYS A 12 3.585 5.925 -8.562 1.00 0.00 C ATOM 153 CD LYS A 12 3.962 7.232 -9.240 1.00 0.00 C ATOM 154 CE LYS A 12 4.963 8.015 -8.401 1.00 0.00 C ATOM 155 NZ LYS A 12 5.152 9.388 -8.895 1.00 0.00 N ATOM 0 H LYS A 12 1.711 6.367 -5.113 1.00 0.00 H new ATOM 0 HA LYS A 12 2.711 4.165 -6.491 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.732 6.179 -7.526 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.041 7.167 -6.909 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.487 5.359 -8.330 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.993 5.316 -9.245 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.388 7.026 -10.222 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.067 7.834 -9.400 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.620 8.047 -7.367 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.921 7.495 -8.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.043 9.772 -8.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.187 9.381 -9.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.359 9.983 -8.579 1.00 0.00 H new ATOM 169 N GLY A 13 5.141 3.979 -6.164 1.00 0.00 N ATOM 170 CA GLY A 13 6.563 3.823 -5.970 1.00 0.00 C ATOM 171 C GLY A 13 6.892 3.113 -4.683 1.00 0.00 C ATOM 172 O GLY A 13 8.029 2.686 -4.468 1.00 0.00 O ATOM 0 H GLY A 13 4.673 3.163 -6.559 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.982 3.265 -6.807 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.037 4.804 -5.972 1.00 0.00 H new ATOM 176 N CYS A 14 5.916 2.982 -3.834 1.00 0.00 N ATOM 177 CA CYS A 14 6.099 2.313 -2.579 1.00 0.00 C ATOM 178 C CYS A 14 5.594 0.909 -2.692 1.00 0.00 C ATOM 179 O CYS A 14 4.469 0.685 -3.131 1.00 0.00 O ATOM 180 CB CYS A 14 5.373 3.048 -1.461 1.00 0.00 C ATOM 181 SG CYS A 14 6.130 4.633 -0.988 1.00 0.00 S ATOM 0 H CYS A 14 4.972 3.335 -3.991 1.00 0.00 H new ATOM 0 HA CYS A 14 7.161 2.300 -2.335 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.344 3.229 -1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.333 2.402 -0.584 1.00 0.00 H new ATOM 186 N LYS A 15 6.411 -0.032 -2.308 1.00 0.00 N ATOM 187 CA LYS A 15 6.074 -1.416 -2.427 1.00 0.00 C ATOM 188 C LYS A 15 5.167 -1.828 -1.286 1.00 0.00 C ATOM 189 O LYS A 15 5.634 -2.157 -0.200 1.00 0.00 O ATOM 190 CB LYS A 15 7.352 -2.271 -2.449 1.00 0.00 C ATOM 191 CG LYS A 15 8.366 -1.816 -3.491 1.00 0.00 C ATOM 192 CD LYS A 15 9.619 -2.668 -3.477 1.00 0.00 C ATOM 193 CE LYS A 15 10.648 -2.163 -4.487 1.00 0.00 C ATOM 194 NZ LYS A 15 10.158 -2.241 -5.883 1.00 0.00 N ATOM 0 H LYS A 15 7.331 0.144 -1.903 1.00 0.00 H new ATOM 0 HA LYS A 15 5.541 -1.576 -3.364 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.817 -2.242 -1.463 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.083 -3.309 -2.644 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.911 -1.857 -4.481 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.633 -0.776 -3.306 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.054 -2.661 -2.478 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.360 -3.702 -3.705 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.906 -1.130 -4.253 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.562 -2.749 -4.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.965 -2.356 -6.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.518 -3.055 -5.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.646 -1.367 -6.121 1.00 0.00 H new ATOM 208 N TYR A 16 3.876 -1.742 -1.514 1.00 0.00 N ATOM 209 CA TYR A 16 2.910 -2.172 -0.542 1.00 0.00 C ATOM 210 C TYR A 16 2.954 -3.675 -0.483 1.00 0.00 C ATOM 211 O TYR A 16 2.681 -4.385 -1.469 1.00 0.00 O ATOM 212 CB TYR A 16 1.523 -1.577 -0.814 1.00 0.00 C ATOM 213 CG TYR A 16 1.419 -0.159 -0.274 1.00 0.00 C ATOM 214 CD1 TYR A 16 2.039 0.903 -0.919 1.00 0.00 C ATOM 215 CD2 TYR A 16 0.745 0.104 0.909 1.00 0.00 C ATOM 216 CE1 TYR A 16 1.991 2.178 -0.396 1.00 0.00 C ATOM 217 CE2 TYR A 16 0.683 1.377 1.430 1.00 0.00 C ATOM 218 CZ TYR A 16 1.310 2.410 0.778 1.00 0.00 C ATOM 219 OH TYR A 16 1.273 3.684 1.317 1.00 0.00 O ATOM 0 H TYR A 16 3.473 -1.373 -2.375 1.00 0.00 H new ATOM 0 HA TYR A 16 3.157 -1.793 0.450 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.328 -1.576 -1.886 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.759 -2.202 -0.352 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.567 0.728 -1.845 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.259 -0.706 1.432 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.486 2.992 -0.905 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.144 1.562 2.347 1.00 0.00 H new ATOM 0 HH TYR A 16 0.750 3.674 2.146 1.00 0.00 H new ATOM 229 N PHE A 17 3.348 -4.134 0.652 1.00 0.00 N ATOM 230 CA PHE A 17 3.822 -5.455 0.832 1.00 0.00 C ATOM 231 C PHE A 17 3.460 -6.010 2.206 1.00 0.00 C ATOM 232 O PHE A 17 3.252 -5.260 3.175 1.00 0.00 O ATOM 233 CB PHE A 17 5.337 -5.317 0.553 1.00 0.00 C ATOM 234 CG PHE A 17 6.336 -6.152 1.268 1.00 0.00 C ATOM 235 CD1 PHE A 17 6.845 -5.706 2.467 1.00 0.00 C ATOM 236 CD2 PHE A 17 6.842 -7.302 0.719 1.00 0.00 C ATOM 237 CE1 PHE A 17 7.823 -6.393 3.121 1.00 0.00 C ATOM 238 CE2 PHE A 17 7.839 -7.995 1.365 1.00 0.00 C ATOM 239 CZ PHE A 17 8.330 -7.539 2.574 1.00 0.00 C ATOM 0 H PHE A 17 3.348 -3.579 1.508 1.00 0.00 H new ATOM 0 HA PHE A 17 3.367 -6.191 0.169 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.480 -5.494 -0.513 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.601 -4.276 0.741 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.461 -4.793 2.898 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.457 -7.664 -0.223 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.197 -6.034 4.068 1.00 0.00 H new ATOM 0 HE2 PHE A 17 8.239 -8.897 0.927 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.110 -8.085 3.084 1.00 0.00 H new ATOM 249 N SER A 18 3.325 -7.307 2.252 1.00 0.00 N ATOM 250 CA SER A 18 2.988 -8.034 3.441 1.00 0.00 C ATOM 251 C SER A 18 4.274 -8.345 4.196 1.00 0.00 C ATOM 252 O SER A 18 5.271 -8.782 3.591 1.00 0.00 O ATOM 253 CB SER A 18 2.239 -9.323 3.061 1.00 0.00 C ATOM 254 OG SER A 18 1.660 -9.960 4.190 1.00 0.00 O ATOM 0 H SER A 18 3.451 -7.905 1.435 1.00 0.00 H new ATOM 0 HA SER A 18 2.334 -7.443 4.082 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.458 -9.087 2.339 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.929 -10.011 2.572 1.00 0.00 H new ATOM 0 HG SER A 18 1.193 -10.773 3.903 1.00 0.00 H new ATOM 260 N ASP A 19 4.219 -8.170 5.512 1.00 0.00 N ATOM 261 CA ASP A 19 5.389 -8.224 6.418 1.00 0.00 C ATOM 262 C ASP A 19 6.160 -9.536 6.378 1.00 0.00 C ATOM 263 O ASP A 19 7.335 -9.566 6.720 1.00 0.00 O ATOM 264 CB ASP A 19 4.989 -7.893 7.870 1.00 0.00 C ATOM 265 CG ASP A 19 4.332 -9.044 8.612 1.00 0.00 C ATOM 266 OD1 ASP A 19 3.131 -9.312 8.377 1.00 0.00 O ATOM 267 OD2 ASP A 19 4.980 -9.667 9.472 1.00 0.00 O ATOM 0 H ASP A 19 3.345 -7.981 6.002 1.00 0.00 H new ATOM 0 HA ASP A 19 6.068 -7.460 6.039 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.878 -7.582 8.418 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.306 -7.043 7.862 1.00 0.00 H new ATOM 272 N ASP A 20 5.515 -10.599 5.947 1.00 0.00 N ATOM 273 CA ASP A 20 6.158 -11.919 5.873 1.00 0.00 C ATOM 274 C ASP A 20 7.128 -11.987 4.695 1.00 0.00 C ATOM 275 O ASP A 20 8.007 -12.859 4.637 1.00 0.00 O ATOM 276 CB ASP A 20 5.108 -13.028 5.719 1.00 0.00 C ATOM 277 CG ASP A 20 4.736 -13.288 4.276 1.00 0.00 C ATOM 278 OD1 ASP A 20 4.061 -12.440 3.664 1.00 0.00 O ATOM 279 OD2 ASP A 20 5.123 -14.342 3.728 1.00 0.00 O ATOM 0 H ASP A 20 4.543 -10.587 5.639 1.00 0.00 H new ATOM 0 HA ASP A 20 6.708 -12.067 6.802 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.490 -13.948 6.162 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.212 -12.754 6.276 1.00 0.00 H new ATOM 284 N GLY A 21 6.962 -11.082 3.764 1.00 0.00 N ATOM 285 CA GLY A 21 7.788 -11.085 2.603 1.00 0.00 C ATOM 286 C GLY A 21 6.995 -11.281 1.333 1.00 0.00 C ATOM 287 O GLY A 21 7.546 -11.662 0.319 1.00 0.00 O ATOM 0 H GLY A 21 6.263 -10.340 3.795 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.333 -10.143 2.546 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.530 -11.878 2.691 1.00 0.00 H new ATOM 291 N THR A 22 5.707 -11.014 1.378 1.00 0.00 N ATOM 292 CA THR A 22 4.881 -11.158 0.192 1.00 0.00 C ATOM 293 C THR A 22 4.550 -9.787 -0.388 1.00 0.00 C ATOM 294 O THR A 22 3.802 -9.017 0.211 1.00 0.00 O ATOM 295 CB THR A 22 3.571 -11.931 0.492 1.00 0.00 C ATOM 296 OG1 THR A 22 3.882 -13.146 1.194 1.00 0.00 O ATOM 297 CG2 THR A 22 2.835 -12.281 -0.800 1.00 0.00 C ATOM 0 H THR A 22 5.211 -10.699 2.212 1.00 0.00 H new ATOM 0 HA THR A 22 5.451 -11.735 -0.536 1.00 0.00 H new ATOM 0 HB THR A 22 2.930 -11.294 1.101 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.615 -13.059 2.133 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.920 -12.823 -0.562 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.586 -11.365 -1.336 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.474 -12.905 -1.425 1.00 0.00 H new ATOM 305 N PHE A 23 5.146 -9.472 -1.511 1.00 0.00 N ATOM 306 CA PHE A 23 4.889 -8.224 -2.199 1.00 0.00 C ATOM 307 C PHE A 23 3.471 -8.235 -2.762 1.00 0.00 C ATOM 308 O PHE A 23 3.025 -9.242 -3.304 1.00 0.00 O ATOM 309 CB PHE A 23 5.907 -8.037 -3.329 1.00 0.00 C ATOM 310 CG PHE A 23 5.620 -6.865 -4.217 1.00 0.00 C ATOM 311 CD1 PHE A 23 5.835 -5.576 -3.772 1.00 0.00 C ATOM 312 CD2 PHE A 23 5.110 -7.055 -5.491 1.00 0.00 C ATOM 313 CE1 PHE A 23 5.555 -4.504 -4.580 1.00 0.00 C ATOM 314 CE2 PHE A 23 4.825 -5.983 -6.300 1.00 0.00 C ATOM 315 CZ PHE A 23 5.048 -4.708 -5.847 1.00 0.00 C ATOM 0 H PHE A 23 5.825 -10.073 -1.978 1.00 0.00 H new ATOM 0 HA PHE A 23 4.986 -7.395 -1.498 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.899 -7.917 -2.894 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.932 -8.942 -3.936 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.227 -5.411 -2.779 1.00 0.00 H new ATOM 0 HD2 PHE A 23 4.935 -8.058 -5.852 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.731 -3.500 -4.225 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.426 -6.143 -7.291 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.827 -3.863 -6.482 1.00 0.00 H new ATOM 325 N VAL A 24 2.764 -7.138 -2.627 1.00 0.00 N ATOM 326 CA VAL A 24 1.415 -7.075 -3.121 1.00 0.00 C ATOM 327 C VAL A 24 1.334 -6.180 -4.369 1.00 0.00 C ATOM 328 O VAL A 24 1.054 -6.669 -5.468 1.00 0.00 O ATOM 329 CB VAL A 24 0.416 -6.595 -2.029 1.00 0.00 C ATOM 330 CG1 VAL A 24 -1.019 -6.740 -2.508 1.00 0.00 C ATOM 331 CG2 VAL A 24 0.618 -7.371 -0.728 1.00 0.00 C ATOM 0 H VAL A 24 3.100 -6.284 -2.182 1.00 0.00 H new ATOM 0 HA VAL A 24 1.124 -8.088 -3.401 1.00 0.00 H new ATOM 0 HB VAL A 24 0.613 -5.540 -1.837 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.699 -6.398 -1.728 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.165 -6.139 -3.406 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.223 -7.787 -2.734 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.092 -7.018 0.020 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.456 -8.434 -0.909 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.634 -7.216 -0.366 1.00 0.00 H new ATOM 341 N CYS A 25 1.614 -4.890 -4.209 1.00 0.00 N ATOM 342 CA CYS A 25 1.529 -3.932 -5.317 1.00 0.00 C ATOM 343 C CYS A 25 2.286 -2.639 -4.969 1.00 0.00 C ATOM 344 O CYS A 25 2.446 -2.319 -3.804 1.00 0.00 O ATOM 345 CB CYS A 25 0.052 -3.641 -5.645 1.00 0.00 C ATOM 346 SG CYS A 25 -1.047 -3.576 -4.184 1.00 0.00 S ATOM 0 H CYS A 25 1.903 -4.479 -3.321 1.00 0.00 H new ATOM 0 HA CYS A 25 1.999 -4.365 -6.200 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.010 -2.690 -6.174 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.314 -4.409 -6.326 1.00 0.00 H new ATOM 351 N GLU A 26 2.738 -1.897 -5.969 1.00 0.00 N ATOM 352 CA GLU A 26 3.557 -0.711 -5.739 1.00 0.00 C ATOM 353 C GLU A 26 2.757 0.594 -5.764 1.00 0.00 C ATOM 354 O GLU A 26 3.224 1.622 -6.281 1.00 0.00 O ATOM 355 CB GLU A 26 4.757 -0.666 -6.693 1.00 0.00 C ATOM 356 CG GLU A 26 5.979 -1.361 -6.120 1.00 0.00 C ATOM 357 CD GLU A 26 7.180 -1.371 -7.033 1.00 0.00 C ATOM 358 OE1 GLU A 26 7.202 -2.167 -8.007 1.00 0.00 O ATOM 359 OE2 GLU A 26 8.162 -0.621 -6.773 1.00 0.00 O ATOM 0 H GLU A 26 2.552 -2.094 -6.952 1.00 0.00 H new ATOM 0 HA GLU A 26 3.942 -0.799 -4.723 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.484 -1.137 -7.638 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.003 0.373 -6.914 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.254 -0.873 -5.185 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.715 -2.390 -5.877 1.00 0.00 H new ATOM 366 N GLY A 27 1.565 0.540 -5.197 1.00 0.00 N ATOM 367 CA GLY A 27 0.722 1.718 -5.055 1.00 0.00 C ATOM 368 C GLY A 27 0.035 2.150 -6.340 1.00 0.00 C ATOM 369 O GLY A 27 0.683 2.380 -7.365 1.00 0.00 O ATOM 0 H GLY A 27 1.154 -0.316 -4.823 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.038 1.519 -4.299 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.330 2.544 -4.686 1.00 0.00 H new ATOM 373 N GLU A 28 -1.262 2.318 -6.278 1.00 0.00 N ATOM 374 CA GLU A 28 -2.037 2.709 -7.444 1.00 0.00 C ATOM 375 C GLU A 28 -2.458 4.172 -7.356 1.00 0.00 C ATOM 376 O GLU A 28 -3.497 4.572 -7.900 1.00 0.00 O ATOM 377 CB GLU A 28 -3.263 1.812 -7.600 1.00 0.00 C ATOM 378 CG GLU A 28 -2.950 0.415 -8.093 1.00 0.00 C ATOM 379 CD GLU A 28 -2.444 0.405 -9.512 1.00 0.00 C ATOM 380 OE1 GLU A 28 -1.214 0.550 -9.724 1.00 0.00 O ATOM 381 OE2 GLU A 28 -3.263 0.228 -10.452 1.00 0.00 O ATOM 0 H GLU A 28 -1.813 2.191 -5.429 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.404 2.589 -8.323 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.772 1.741 -6.639 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.958 2.283 -8.295 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.203 -0.038 -7.441 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.847 -0.200 -8.026 1.00 0.00 H new ATOM 388 N SER A 29 -1.675 4.968 -6.662 1.00 0.00 N ATOM 389 CA SER A 29 -1.969 6.344 -6.520 1.00 0.00 C ATOM 390 C SER A 29 -0.741 7.233 -6.562 1.00 0.00 C ATOM 391 O SER A 29 0.109 7.207 -5.655 1.00 0.00 O ATOM 392 CB SER A 29 -2.712 6.574 -5.237 1.00 0.00 C ATOM 393 OG SER A 29 -4.088 6.290 -5.392 1.00 0.00 O ATOM 0 H SER A 29 -0.824 4.664 -6.189 1.00 0.00 H new ATOM 0 HA SER A 29 -2.584 6.619 -7.377 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.293 5.945 -4.452 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.584 7.609 -4.919 1.00 0.00 H new ATOM 0 HG SER A 29 -4.616 6.939 -4.881 1.00 0.00 H new ATOM 399 N ASP A 30 -0.629 7.955 -7.637 1.00 0.00 N ATOM 400 CA ASP A 30 0.311 9.049 -7.758 1.00 0.00 C ATOM 401 C ASP A 30 -0.506 10.275 -7.422 1.00 0.00 C ATOM 402 O ASP A 30 -1.622 10.385 -7.937 1.00 0.00 O ATOM 403 CB ASP A 30 0.844 9.145 -9.199 1.00 0.00 C ATOM 404 CG ASP A 30 1.824 10.292 -9.420 1.00 0.00 C ATOM 405 OD1 ASP A 30 2.727 10.488 -8.603 1.00 0.00 O ATOM 406 OD2 ASP A 30 1.734 10.977 -10.460 1.00 0.00 O ATOM 0 H ASP A 30 -1.194 7.804 -8.473 1.00 0.00 H new ATOM 0 HA ASP A 30 1.179 8.928 -7.110 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.334 8.206 -9.458 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.002 9.263 -9.880 1.00 0.00 H new ATOM 411 N PRO A 31 -0.020 11.159 -6.513 1.00 0.00 N ATOM 412 CA PRO A 31 -0.760 12.377 -6.012 1.00 0.00 C ATOM 413 C PRO A 31 -1.174 13.421 -7.090 1.00 0.00 C ATOM 414 O PRO A 31 -0.949 14.631 -6.944 1.00 0.00 O ATOM 415 CB PRO A 31 0.228 13.001 -5.018 1.00 0.00 C ATOM 416 CG PRO A 31 1.113 11.878 -4.616 1.00 0.00 C ATOM 417 CD PRO A 31 1.284 11.034 -5.844 1.00 0.00 C ATOM 0 HA PRO A 31 -1.721 12.077 -5.595 1.00 0.00 H new ATOM 0 HB2 PRO A 31 0.797 13.809 -5.478 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -0.290 13.426 -4.158 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.074 12.246 -4.258 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.670 11.302 -3.804 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.097 11.396 -6.473 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.512 9.998 -5.594 1.00 0.00 H new ATOM 425 N ARG A 32 -1.792 12.941 -8.124 1.00 0.00 N ATOM 426 CA ARG A 32 -2.316 13.724 -9.207 1.00 0.00 C ATOM 427 C ARG A 32 -3.754 13.299 -9.385 1.00 0.00 C ATOM 428 O ARG A 32 -4.672 14.109 -9.304 1.00 0.00 O ATOM 429 CB ARG A 32 -1.522 13.459 -10.497 1.00 0.00 C ATOM 430 CG ARG A 32 -0.027 13.689 -10.359 1.00 0.00 C ATOM 431 CD ARG A 32 0.282 15.144 -10.098 1.00 0.00 C ATOM 432 NE ARG A 32 1.564 15.332 -9.415 1.00 0.00 N ATOM 433 CZ ARG A 32 1.957 16.481 -8.855 1.00 0.00 C ATOM 434 NH1 ARG A 32 1.158 17.544 -8.887 1.00 0.00 N ATOM 435 NH2 ARG A 32 3.138 16.566 -8.260 1.00 0.00 N ATOM 0 H ARG A 32 -1.954 11.941 -8.244 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.240 14.790 -8.991 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.694 12.430 -10.812 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.907 14.103 -11.288 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.363 13.080 -9.543 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.479 13.365 -11.269 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.296 15.685 -11.044 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.515 15.579 -9.494 1.00 0.00 H new ATOM 0 HE ARG A 32 2.198 14.535 -9.363 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.246 17.483 -9.339 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.458 18.420 -8.460 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.752 15.752 -8.228 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.433 17.445 -7.835 1.00 0.00 H new ATOM 449 N ASN A 33 -3.942 12.011 -9.594 1.00 0.00 N ATOM 450 CA ASN A 33 -5.266 11.448 -9.691 1.00 0.00 C ATOM 451 C ASN A 33 -5.713 11.017 -8.301 1.00 0.00 C ATOM 452 O ASN A 33 -4.936 10.400 -7.552 1.00 0.00 O ATOM 453 CB ASN A 33 -5.327 10.256 -10.697 1.00 0.00 C ATOM 454 CG ASN A 33 -4.800 8.919 -10.155 1.00 0.00 C ATOM 455 OD1 ASN A 33 -5.546 8.133 -9.567 1.00 0.00 O ATOM 456 ND2 ASN A 33 -3.541 8.639 -10.385 1.00 0.00 N ATOM 0 H ASN A 33 -3.186 11.334 -9.700 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.944 12.208 -10.080 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -6.361 10.120 -11.013 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.754 10.521 -11.586 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -3.152 7.749 -10.075 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -2.950 9.311 -10.874 1.00 0.00 H new ATOM 463 N PRO A 34 -6.902 11.413 -7.884 1.00 0.00 N ATOM 464 CA PRO A 34 -7.450 11.001 -6.611 1.00 0.00 C ATOM 465 C PRO A 34 -8.133 9.640 -6.728 1.00 0.00 C ATOM 466 O PRO A 34 -8.677 9.291 -7.782 1.00 0.00 O ATOM 467 CB PRO A 34 -8.471 12.091 -6.301 1.00 0.00 C ATOM 468 CG PRO A 34 -8.935 12.568 -7.635 1.00 0.00 C ATOM 469 CD PRO A 34 -7.806 12.329 -8.608 1.00 0.00 C ATOM 0 HA PRO A 34 -6.692 10.890 -5.836 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.300 11.700 -5.710 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -8.023 12.901 -5.725 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.832 12.031 -7.946 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -9.194 13.626 -7.597 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -8.166 11.885 -9.536 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.304 13.259 -8.874 1.00 0.00 H new ATOM 477 N LYS A 35 -8.091 8.876 -5.684 1.00 0.00 N ATOM 478 CA LYS A 35 -8.712 7.581 -5.687 1.00 0.00 C ATOM 479 C LYS A 35 -9.762 7.513 -4.607 1.00 0.00 C ATOM 480 O LYS A 35 -9.489 7.126 -3.464 1.00 0.00 O ATOM 481 CB LYS A 35 -7.673 6.468 -5.524 1.00 0.00 C ATOM 482 CG LYS A 35 -6.903 6.142 -6.798 1.00 0.00 C ATOM 483 CD LYS A 35 -7.787 5.467 -7.831 1.00 0.00 C ATOM 484 CE LYS A 35 -7.046 5.228 -9.139 1.00 0.00 C ATOM 485 NZ LYS A 35 -6.002 4.187 -9.027 1.00 0.00 N ATOM 0 H LYS A 35 -7.630 9.125 -4.809 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.197 7.429 -6.651 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.964 6.758 -4.749 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.175 5.566 -5.175 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.488 7.059 -7.217 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.062 5.492 -6.558 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -8.145 4.516 -7.437 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -8.665 6.085 -8.018 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.761 4.937 -9.908 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.588 6.161 -9.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.745 3.849 -9.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.162 4.587 -8.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.364 3.392 -8.463 1.00 0.00 H new ATOM 499 N ALA A 36 -10.961 7.883 -4.964 1.00 0.00 N ATOM 500 CA ALA A 36 -12.076 7.910 -4.045 1.00 0.00 C ATOM 501 C ALA A 36 -12.718 6.532 -3.963 1.00 0.00 C ATOM 502 O ALA A 36 -13.902 6.337 -4.268 1.00 0.00 O ATOM 503 CB ALA A 36 -13.081 8.963 -4.466 1.00 0.00 C ATOM 0 H ALA A 36 -11.199 8.178 -5.911 1.00 0.00 H new ATOM 0 HA ALA A 36 -11.714 8.174 -3.052 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -13.915 8.971 -3.764 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -12.602 9.942 -4.471 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -13.450 8.734 -5.466 1.00 0.00 H new ATOM 509 N CYS A 37 -11.928 5.595 -3.566 1.00 0.00 N ATOM 510 CA CYS A 37 -12.333 4.226 -3.424 1.00 0.00 C ATOM 511 C CYS A 37 -12.888 4.023 -2.029 1.00 0.00 C ATOM 512 O CYS A 37 -12.987 4.978 -1.247 1.00 0.00 O ATOM 513 CB CYS A 37 -11.109 3.339 -3.625 1.00 0.00 C ATOM 514 SG CYS A 37 -9.976 3.936 -4.921 1.00 0.00 S ATOM 0 H CYS A 37 -10.951 5.758 -3.322 1.00 0.00 H new ATOM 0 HA CYS A 37 -13.098 3.972 -4.158 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -10.564 3.268 -2.683 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -11.439 2.332 -3.879 1.00 0.00 H new ATOM 519 N THR A 38 -13.281 2.829 -1.721 1.00 0.00 N ATOM 520 CA THR A 38 -13.702 2.514 -0.404 1.00 0.00 C ATOM 521 C THR A 38 -12.442 2.287 0.427 1.00 0.00 C ATOM 522 O THR A 38 -11.500 1.624 -0.032 1.00 0.00 O ATOM 523 CB THR A 38 -14.579 1.256 -0.417 1.00 0.00 C ATOM 524 OG1 THR A 38 -15.254 1.176 -1.692 1.00 0.00 O ATOM 525 CG2 THR A 38 -15.620 1.322 0.690 1.00 0.00 C ATOM 0 H THR A 38 -13.317 2.049 -2.378 1.00 0.00 H new ATOM 0 HA THR A 38 -14.298 3.322 0.021 1.00 0.00 H new ATOM 0 HB THR A 38 -13.951 0.380 -0.259 1.00 0.00 H new ATOM 0 HG1 THR A 38 -15.817 0.374 -1.714 1.00 0.00 H new ATOM 0 HG21 THR A 38 -16.234 0.422 0.666 1.00 0.00 H new ATOM 0 HG22 THR A 38 -15.120 1.395 1.656 1.00 0.00 H new ATOM 0 HG23 THR A 38 -16.253 2.197 0.542 1.00 0.00 H new ATOM 533 N LEU A 39 -12.422 2.804 1.631 1.00 0.00 N ATOM 534 CA LEU A 39 -11.246 2.769 2.481 1.00 0.00 C ATOM 535 C LEU A 39 -11.241 1.505 3.309 1.00 0.00 C ATOM 536 O LEU A 39 -11.045 1.514 4.532 1.00 0.00 O ATOM 537 CB LEU A 39 -11.156 4.020 3.365 1.00 0.00 C ATOM 538 CG LEU A 39 -9.778 4.295 3.979 1.00 0.00 C ATOM 539 CD1 LEU A 39 -8.755 4.604 2.896 1.00 0.00 C ATOM 540 CD2 LEU A 39 -9.857 5.425 4.979 1.00 0.00 C ATOM 0 H LEU A 39 -13.226 3.266 2.057 1.00 0.00 H new ATOM 0 HA LEU A 39 -10.361 2.766 1.844 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -11.449 4.886 2.771 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -11.882 3.926 4.172 1.00 0.00 H new ATOM 0 HG LEU A 39 -9.454 3.396 4.504 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -7.785 4.796 3.355 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -8.674 3.754 2.219 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -9.072 5.484 2.337 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -8.869 5.605 5.404 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -10.208 6.329 4.480 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -10.551 5.158 5.776 1.00 0.00 H new ATOM 552 N ASN A 40 -11.563 0.457 2.626 1.00 0.00 N ATOM 553 CA ASN A 40 -11.488 -0.904 3.127 1.00 0.00 C ATOM 554 C ASN A 40 -10.123 -1.199 3.674 1.00 0.00 C ATOM 555 O ASN A 40 -9.124 -1.042 2.976 1.00 0.00 O ATOM 556 CB ASN A 40 -11.794 -1.912 2.015 1.00 0.00 C ATOM 557 CG ASN A 40 -13.247 -2.297 1.928 1.00 0.00 C ATOM 558 OD1 ASN A 40 -14.069 -1.587 1.346 1.00 0.00 O ATOM 559 ND2 ASN A 40 -13.575 -3.429 2.490 1.00 0.00 N ATOM 0 H ASN A 40 -11.900 0.511 1.665 1.00 0.00 H new ATOM 0 HA ASN A 40 -12.229 -0.997 3.921 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -11.481 -1.491 1.059 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.199 -2.810 2.178 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -14.541 -3.754 2.457 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -12.865 -3.988 2.962 1.00 0.00 H new ATOM 566 N CYS A 41 -10.077 -1.585 4.921 1.00 0.00 N ATOM 567 CA CYS A 41 -8.841 -1.984 5.542 1.00 0.00 C ATOM 568 C CYS A 41 -8.448 -3.334 4.962 1.00 0.00 C ATOM 569 O CYS A 41 -9.135 -4.335 5.185 1.00 0.00 O ATOM 570 CB CYS A 41 -9.018 -2.057 7.066 1.00 0.00 C ATOM 571 SG CYS A 41 -9.757 -0.537 7.791 1.00 0.00 S ATOM 0 H CYS A 41 -10.891 -1.632 5.534 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.052 -1.258 5.344 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -9.650 -2.911 7.310 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -8.047 -2.236 7.529 1.00 0.00 H new ATOM 576 N ASP A 42 -7.419 -3.333 4.151 1.00 0.00 N ATOM 577 CA ASP A 42 -6.954 -4.520 3.445 1.00 0.00 C ATOM 578 C ASP A 42 -5.667 -5.037 4.125 1.00 0.00 C ATOM 579 O ASP A 42 -4.554 -4.630 3.766 1.00 0.00 O ATOM 580 CB ASP A 42 -6.688 -4.123 1.981 1.00 0.00 C ATOM 581 CG ASP A 42 -6.923 -5.220 0.976 1.00 0.00 C ATOM 582 OD1 ASP A 42 -7.471 -6.284 1.324 1.00 0.00 O ATOM 583 OD2 ASP A 42 -6.620 -5.016 -0.224 1.00 0.00 O ATOM 0 H ASP A 42 -6.867 -2.498 3.954 1.00 0.00 H new ATOM 0 HA ASP A 42 -7.697 -5.317 3.473 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -7.325 -3.275 1.728 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -5.656 -3.784 1.893 1.00 0.00 H new ATOM 588 N PRO A 43 -5.817 -5.968 5.110 1.00 0.00 N ATOM 589 CA PRO A 43 -4.712 -6.453 5.988 1.00 0.00 C ATOM 590 C PRO A 43 -3.601 -7.215 5.261 1.00 0.00 C ATOM 591 O PRO A 43 -2.512 -7.406 5.806 1.00 0.00 O ATOM 592 CB PRO A 43 -5.421 -7.391 6.977 1.00 0.00 C ATOM 593 CG PRO A 43 -6.867 -7.060 6.857 1.00 0.00 C ATOM 594 CD PRO A 43 -7.077 -6.644 5.441 1.00 0.00 C ATOM 0 HA PRO A 43 -4.197 -5.606 6.442 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.234 -8.436 6.732 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -5.064 -7.234 7.995 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.486 -7.921 7.107 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.142 -6.260 7.544 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.260 -7.500 4.791 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -7.933 -5.977 5.338 1.00 0.00 H new ATOM 602 N ARG A 44 -3.890 -7.663 4.052 1.00 0.00 N ATOM 603 CA ARG A 44 -2.925 -8.370 3.199 1.00 0.00 C ATOM 604 C ARG A 44 -1.708 -7.474 2.922 1.00 0.00 C ATOM 605 O ARG A 44 -0.618 -7.948 2.609 1.00 0.00 O ATOM 606 CB ARG A 44 -3.624 -8.768 1.907 1.00 0.00 C ATOM 607 CG ARG A 44 -2.816 -9.586 0.902 1.00 0.00 C ATOM 608 CD ARG A 44 -3.642 -9.851 -0.373 1.00 0.00 C ATOM 609 NE ARG A 44 -3.884 -8.612 -1.163 1.00 0.00 N ATOM 610 CZ ARG A 44 -4.861 -7.709 -0.912 1.00 0.00 C ATOM 611 NH1 ARG A 44 -5.871 -8.020 -0.099 1.00 0.00 N ATOM 612 NH2 ARG A 44 -4.878 -6.539 -1.534 1.00 0.00 N ATOM 0 H ARG A 44 -4.808 -7.550 3.622 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.563 -9.267 3.701 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.516 -9.337 2.167 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.960 -7.858 1.410 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.900 -9.054 0.644 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.518 -10.533 1.352 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.121 -10.579 -0.995 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.599 -10.295 -0.097 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.266 -8.430 -1.954 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.910 -8.941 0.337 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.605 -7.336 0.087 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.150 -6.310 -2.210 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -5.619 -5.867 -1.336 1.00 0.00 H new ATOM 626 N ILE A 45 -1.910 -6.184 3.030 1.00 0.00 N ATOM 627 CA ILE A 45 -0.839 -5.252 2.937 1.00 0.00 C ATOM 628 C ILE A 45 -0.520 -4.779 4.322 1.00 0.00 C ATOM 629 O ILE A 45 -1.386 -4.259 5.025 1.00 0.00 O ATOM 630 CB ILE A 45 -1.174 -4.055 2.034 1.00 0.00 C ATOM 631 CG1 ILE A 45 -1.293 -4.544 0.615 1.00 0.00 C ATOM 632 CG2 ILE A 45 -0.082 -2.994 2.131 1.00 0.00 C ATOM 633 CD1 ILE A 45 -1.835 -3.516 -0.357 1.00 0.00 C ATOM 0 H ILE A 45 -2.825 -5.761 3.185 1.00 0.00 H new ATOM 0 HA ILE A 45 0.018 -5.749 2.482 1.00 0.00 H new ATOM 0 HB ILE A 45 -2.114 -3.606 2.354 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -0.311 -4.869 0.272 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -1.942 -5.420 0.598 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -0.334 -2.153 1.486 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.000 -2.649 3.162 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.870 -3.421 1.815 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -1.888 -3.951 -1.355 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -2.832 -3.208 -0.042 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -1.176 -2.648 -0.374 1.00 0.00 H new ATOM 645 N ALA A 46 0.695 -4.973 4.710 1.00 0.00 N ATOM 646 CA ALA A 46 1.128 -4.604 6.040 1.00 0.00 C ATOM 647 C ALA A 46 1.632 -3.188 6.046 1.00 0.00 C ATOM 648 O ALA A 46 1.288 -2.391 6.907 1.00 0.00 O ATOM 649 CB ALA A 46 2.207 -5.541 6.533 1.00 0.00 C ATOM 0 H ALA A 46 1.422 -5.389 4.128 1.00 0.00 H new ATOM 0 HA ALA A 46 0.273 -4.681 6.712 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.517 -5.244 7.535 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.820 -6.560 6.560 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.063 -5.496 5.860 1.00 0.00 H new ATOM 655 N TYR A 47 2.446 -2.872 5.086 1.00 0.00 N ATOM 656 CA TYR A 47 3.012 -1.559 4.980 1.00 0.00 C ATOM 657 C TYR A 47 3.517 -1.331 3.590 1.00 0.00 C ATOM 658 O TYR A 47 3.472 -2.237 2.746 1.00 0.00 O ATOM 659 CB TYR A 47 4.138 -1.319 6.030 1.00 0.00 C ATOM 660 CG TYR A 47 5.044 -2.503 6.321 1.00 0.00 C ATOM 661 CD1 TYR A 47 5.885 -3.025 5.354 1.00 0.00 C ATOM 662 CD2 TYR A 47 5.059 -3.083 7.582 1.00 0.00 C ATOM 663 CE1 TYR A 47 6.710 -4.092 5.632 1.00 0.00 C ATOM 664 CE2 TYR A 47 5.881 -4.150 7.865 1.00 0.00 C ATOM 665 CZ TYR A 47 6.705 -4.650 6.885 1.00 0.00 C ATOM 666 OH TYR A 47 7.532 -5.715 7.162 1.00 0.00 O ATOM 0 H TYR A 47 2.738 -3.517 4.352 1.00 0.00 H new ATOM 0 HA TYR A 47 2.224 -0.837 5.195 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.757 -0.490 5.686 1.00 0.00 H new ATOM 0 HB3 TYR A 47 3.674 -1.004 6.965 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.895 -2.589 4.366 1.00 0.00 H new ATOM 0 HD2 TYR A 47 4.414 -2.690 8.354 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.359 -4.488 4.865 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.879 -4.592 8.851 1.00 0.00 H new ATOM 0 HH TYR A 47 7.408 -5.992 8.094 1.00 0.00 H new ATOM 676 N GLY A 48 3.964 -0.143 3.342 1.00 0.00 N ATOM 677 CA GLY A 48 4.518 0.180 2.081 1.00 0.00 C ATOM 678 C GLY A 48 5.988 0.374 2.218 1.00 0.00 C ATOM 679 O GLY A 48 6.428 1.299 2.894 1.00 0.00 O ATOM 0 H GLY A 48 3.952 0.626 4.012 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.311 -0.617 1.366 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.056 1.087 1.691 1.00 0.00 H new ATOM 683 N VAL A 49 6.747 -0.513 1.651 1.00 0.00 N ATOM 684 CA VAL A 49 8.175 -0.409 1.689 1.00 0.00 C ATOM 685 C VAL A 49 8.622 0.465 0.530 1.00 0.00 C ATOM 686 O VAL A 49 8.665 0.038 -0.627 1.00 0.00 O ATOM 687 CB VAL A 49 8.885 -1.804 1.660 1.00 0.00 C ATOM 688 CG1 VAL A 49 10.396 -1.644 1.569 1.00 0.00 C ATOM 689 CG2 VAL A 49 8.540 -2.591 2.911 1.00 0.00 C ATOM 0 H VAL A 49 6.396 -1.329 1.149 1.00 0.00 H new ATOM 0 HA VAL A 49 8.467 0.046 2.636 1.00 0.00 H new ATOM 0 HB VAL A 49 8.534 -2.341 0.779 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.866 -2.627 1.550 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.650 -1.103 0.657 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.756 -1.087 2.434 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.039 -3.560 2.881 1.00 0.00 H new ATOM 0 HG22 VAL A 49 8.871 -2.039 3.791 1.00 0.00 H new ATOM 0 HG23 VAL A 49 7.461 -2.740 2.961 1.00 0.00 H new ATOM 699 N CYS A 50 8.865 1.691 0.829 1.00 0.00 N ATOM 700 CA CYS A 50 9.302 2.641 -0.147 1.00 0.00 C ATOM 701 C CYS A 50 10.823 2.572 -0.226 1.00 0.00 C ATOM 702 O CYS A 50 11.471 2.090 0.719 1.00 0.00 O ATOM 703 CB CYS A 50 8.856 4.052 0.281 1.00 0.00 C ATOM 704 SG CYS A 50 7.086 4.189 0.746 1.00 0.00 S ATOM 0 H CYS A 50 8.767 2.074 1.769 1.00 0.00 H new ATOM 0 HA CYS A 50 8.870 2.419 -1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 50 9.465 4.370 1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 50 9.058 4.745 -0.536 1.00 0.00 H new ATOM 709 N PRO A 51 11.433 3.004 -1.344 1.00 0.00 N ATOM 710 CA PRO A 51 12.890 3.058 -1.478 1.00 0.00 C ATOM 711 C PRO A 51 13.440 4.235 -0.667 1.00 0.00 C ATOM 712 O PRO A 51 13.959 5.212 -1.208 1.00 0.00 O ATOM 713 CB PRO A 51 13.115 3.277 -2.989 1.00 0.00 C ATOM 714 CG PRO A 51 11.772 3.110 -3.620 1.00 0.00 C ATOM 715 CD PRO A 51 10.770 3.457 -2.569 1.00 0.00 C ATOM 0 HA PRO A 51 13.392 2.163 -1.111 1.00 0.00 H new ATOM 0 HB2 PRO A 51 13.520 4.269 -3.186 1.00 0.00 H new ATOM 0 HB3 PRO A 51 13.829 2.556 -3.388 1.00 0.00 H new ATOM 0 HG2 PRO A 51 11.666 3.761 -4.488 1.00 0.00 H new ATOM 0 HG3 PRO A 51 11.631 2.087 -3.969 1.00 0.00 H new ATOM 0 HD2 PRO A 51 10.559 4.526 -2.546 1.00 0.00 H new ATOM 0 HD3 PRO A 51 9.820 2.948 -2.729 1.00 0.00 H new