USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 368 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 6 CYS SG : rot -106:sc= 0.493 USER MOD Set 1.2: A 9 CYS SG : rot 123:sc= -2.23 USER MOD Set 1.3: A 43 CYS SG : rot 107:sc= 0.215 USER MOD Set 1.4: A 44 CYS SG : rot 8:sc= -0.0582 USER MOD Single : A 8 SER OG : rot -53:sc= 0.997 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0356 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.4!) USER MOD Single : A 20 TYR OH : rot -154:sc= 0.0162 USER MOD Single : A 21 GLN :FLIP amide:sc= -0.0648 F(o=-0.76,f=-0.065) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 MET CE :methyl -144:sc= -0.357 (180deg=-0.724) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 91 N CYS A 6 0.284 5.877 7.564 1.00 0.00 N ATOM 92 CA CYS A 6 1.049 6.231 6.374 1.00 0.00 C ATOM 93 C CYS A 6 0.770 5.273 5.227 1.00 0.00 C ATOM 94 O CYS A 6 1.368 4.206 5.134 1.00 0.00 O ATOM 95 CB CYS A 6 2.545 6.241 6.691 1.00 0.00 C ATOM 96 SG CYS A 6 3.317 7.871 6.558 1.00 0.00 S ATOM 0 HA CYS A 6 0.738 7.229 6.064 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.694 5.862 7.702 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.053 5.554 6.015 1.00 0.00 H new ATOM 0 HG CYS A 6 4.048 7.919 5.484 1.00 0.00 H new ATOM 101 N LEU A 7 -0.131 5.678 4.345 1.00 0.00 N ATOM 102 CA LEU A 7 -0.465 4.898 3.170 1.00 0.00 C ATOM 103 C LEU A 7 -0.458 5.805 1.947 1.00 0.00 C ATOM 104 O LEU A 7 -1.339 5.730 1.094 1.00 0.00 O ATOM 105 CB LEU A 7 -1.841 4.246 3.325 1.00 0.00 C ATOM 106 CG LEU A 7 -2.025 3.285 4.510 1.00 0.00 C ATOM 107 CD1 LEU A 7 -0.754 2.512 4.829 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.496 4.056 5.729 1.00 0.00 C ATOM 0 H LEU A 7 -0.648 6.554 4.426 1.00 0.00 H new ATOM 0 HA LEU A 7 0.276 4.108 3.049 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.584 5.039 3.412 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.063 3.700 2.408 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.780 2.552 4.226 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.935 1.847 5.673 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.458 1.924 3.960 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.043 3.211 5.082 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.625 3.370 6.566 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.755 4.812 5.990 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.447 4.541 5.508 1.00 0.00 H new ATOM 120 N SER A 8 0.522 6.699 1.905 1.00 0.00 N ATOM 121 CA SER A 8 0.659 7.650 0.807 1.00 0.00 C ATOM 122 C SER A 8 2.021 8.334 0.857 1.00 0.00 C ATOM 123 O SER A 8 2.869 8.120 -0.009 1.00 0.00 O ATOM 124 CB SER A 8 -0.452 8.700 0.872 1.00 0.00 C ATOM 125 OG SER A 8 -1.603 8.270 0.165 1.00 0.00 O ATOM 0 H SER A 8 1.240 6.786 2.625 1.00 0.00 H new ATOM 0 HA SER A 8 0.576 7.102 -0.132 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.712 8.895 1.912 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.093 9.640 0.452 1.00 0.00 H new ATOM 0 HG SER A 8 -1.349 8.004 -0.743 1.00 0.00 H new ATOM 131 N CYS A 9 2.224 9.151 1.886 1.00 0.00 N ATOM 132 CA CYS A 9 3.485 9.859 2.071 1.00 0.00 C ATOM 133 C CYS A 9 3.703 10.913 0.987 1.00 0.00 C ATOM 134 O CYS A 9 4.828 11.353 0.758 1.00 0.00 O ATOM 135 CB CYS A 9 4.653 8.871 2.074 1.00 0.00 C ATOM 136 SG CYS A 9 5.638 8.905 3.590 1.00 0.00 S ATOM 0 H CYS A 9 1.528 9.339 2.607 1.00 0.00 H new ATOM 0 HA CYS A 9 3.437 10.368 3.034 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.264 7.863 1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.302 9.088 1.226 1.00 0.00 H new ATOM 0 HG CYS A 9 5.651 7.720 4.125 1.00 0.00 H new ATOM 141 N GLY A 10 2.621 11.323 0.332 1.00 0.00 N ATOM 142 CA GLY A 10 2.727 12.331 -0.706 1.00 0.00 C ATOM 143 C GLY A 10 1.923 11.982 -1.939 1.00 0.00 C ATOM 144 O GLY A 10 1.564 12.860 -2.724 1.00 0.00 O ATOM 0 H GLY A 10 1.677 10.977 0.501 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.386 13.289 -0.313 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.774 12.454 -0.982 1.00 0.00 H new ATOM 148 N LYS A 11 1.644 10.697 -2.117 1.00 0.00 N ATOM 149 CA LYS A 11 0.885 10.240 -3.271 1.00 0.00 C ATOM 150 C LYS A 11 -0.194 9.244 -2.862 1.00 0.00 C ATOM 151 O LYS A 11 -0.080 8.581 -1.832 1.00 0.00 O ATOM 152 CB LYS A 11 1.818 9.604 -4.300 1.00 0.00 C ATOM 153 CG LYS A 11 1.927 10.405 -5.585 1.00 0.00 C ATOM 154 CD LYS A 11 2.368 11.829 -5.308 1.00 0.00 C ATOM 155 CE LYS A 11 2.899 12.504 -6.562 1.00 0.00 C ATOM 156 NZ LYS A 11 3.638 13.757 -6.249 1.00 0.00 N ATOM 0 H LYS A 11 1.932 9.956 -1.478 1.00 0.00 H new ATOM 0 HA LYS A 11 0.398 11.107 -3.716 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.810 9.495 -3.862 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.461 8.601 -4.534 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.639 9.925 -6.256 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.964 10.413 -6.095 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.528 12.401 -4.914 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.141 11.828 -4.539 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.558 11.817 -7.092 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.069 12.730 -7.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.983 14.186 -7.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.002 14.423 -5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.445 13.539 -5.631 1.00 0.00 H new ATOM 170 N PRO A 12 -1.258 9.124 -3.672 1.00 0.00 N ATOM 171 CA PRO A 12 -2.357 8.201 -3.399 1.00 0.00 C ATOM 172 C PRO A 12 -1.965 6.752 -3.658 1.00 0.00 C ATOM 173 O PRO A 12 -1.401 6.429 -4.703 1.00 0.00 O ATOM 174 CB PRO A 12 -3.461 8.628 -4.377 1.00 0.00 C ATOM 175 CG PRO A 12 -2.971 9.876 -5.041 1.00 0.00 C ATOM 176 CD PRO A 12 -1.475 9.867 -4.919 1.00 0.00 C ATOM 0 HA PRO A 12 -2.663 8.244 -2.354 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.654 7.846 -5.112 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.398 8.809 -3.851 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.274 9.903 -6.088 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.393 10.760 -4.564 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.002 9.377 -5.770 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.067 10.876 -4.865 1.00 0.00 H new ATOM 184 N VAL A 13 -2.274 5.882 -2.707 1.00 0.00 N ATOM 185 CA VAL A 13 -1.961 4.466 -2.839 1.00 0.00 C ATOM 186 C VAL A 13 -3.208 3.654 -3.198 1.00 0.00 C ATOM 187 O VAL A 13 -3.105 2.516 -3.657 1.00 0.00 O ATOM 188 CB VAL A 13 -1.325 3.910 -1.546 1.00 0.00 C ATOM 189 CG1 VAL A 13 -0.161 4.790 -1.113 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.355 3.804 -0.430 1.00 0.00 C ATOM 0 H VAL A 13 -2.741 6.132 -1.835 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.239 4.370 -3.650 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.951 2.907 -1.754 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.279 4.388 -0.200 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.592 4.811 -1.901 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.520 5.802 -0.927 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.879 3.410 0.468 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.766 4.791 -0.219 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.158 3.135 -0.739 1.00 0.00 H new ATOM 200 N SER A 14 -4.384 4.249 -3.001 1.00 0.00 N ATOM 201 CA SER A 14 -5.643 3.581 -3.307 1.00 0.00 C ATOM 202 C SER A 14 -5.729 3.224 -4.788 1.00 0.00 C ATOM 203 O SER A 14 -5.960 2.071 -5.147 1.00 0.00 O ATOM 204 CB SER A 14 -6.824 4.475 -2.926 1.00 0.00 C ATOM 205 OG SER A 14 -6.496 5.318 -1.835 1.00 0.00 O ATOM 0 H SER A 14 -4.488 5.194 -2.630 1.00 0.00 H new ATOM 0 HA SER A 14 -5.683 2.660 -2.725 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.116 5.082 -3.783 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.683 3.856 -2.666 1.00 0.00 H new ATOM 0 HG SER A 14 -7.267 5.880 -1.613 1.00 0.00 H new ATOM 211 N ALA A 15 -5.558 4.224 -5.643 1.00 0.00 N ATOM 212 CA ALA A 15 -5.618 4.010 -7.084 1.00 0.00 C ATOM 213 C ALA A 15 -4.631 2.931 -7.515 1.00 0.00 C ATOM 214 O ALA A 15 -4.873 2.202 -8.477 1.00 0.00 O ATOM 215 CB ALA A 15 -5.343 5.311 -7.821 1.00 0.00 C ATOM 0 H ALA A 15 -5.377 5.189 -5.365 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.622 3.670 -7.339 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.391 5.137 -8.896 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.090 6.053 -7.540 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.351 5.676 -7.556 1.00 0.00 H new ATOM 221 N TYR A 16 -3.514 2.838 -6.800 1.00 0.00 N ATOM 222 CA TYR A 16 -2.484 1.859 -7.111 1.00 0.00 C ATOM 223 C TYR A 16 -2.751 0.527 -6.418 1.00 0.00 C ATOM 224 O TYR A 16 -2.318 -0.525 -6.889 1.00 0.00 O ATOM 225 CB TYR A 16 -1.117 2.398 -6.699 1.00 0.00 C ATOM 226 CG TYR A 16 -0.421 3.174 -7.795 1.00 0.00 C ATOM 227 CD1 TYR A 16 0.160 2.518 -8.873 1.00 0.00 C ATOM 228 CD2 TYR A 16 -0.358 4.560 -7.758 1.00 0.00 C ATOM 229 CE1 TYR A 16 0.795 3.222 -9.879 1.00 0.00 C ATOM 230 CE2 TYR A 16 0.273 5.272 -8.760 1.00 0.00 C ATOM 231 CZ TYR A 16 0.848 4.599 -9.818 1.00 0.00 C ATOM 232 OH TYR A 16 1.477 5.305 -10.817 1.00 0.00 O ATOM 0 H TYR A 16 -3.301 3.432 -5.999 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.498 1.684 -8.187 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.236 3.042 -5.828 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.483 1.565 -6.395 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.115 1.440 -8.926 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.809 5.091 -6.933 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.247 2.697 -10.708 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.316 6.350 -8.715 1.00 0.00 H new ATOM 0 HH TYR A 16 1.424 6.264 -10.623 1.00 0.00 H new ATOM 242 N PHE A 17 -3.470 0.573 -5.296 1.00 0.00 N ATOM 243 CA PHE A 17 -3.796 -0.642 -4.549 1.00 0.00 C ATOM 244 C PHE A 17 -4.324 -1.725 -5.486 1.00 0.00 C ATOM 245 O PHE A 17 -4.110 -2.916 -5.259 1.00 0.00 O ATOM 246 CB PHE A 17 -4.834 -0.348 -3.459 1.00 0.00 C ATOM 247 CG PHE A 17 -4.250 0.064 -2.130 1.00 0.00 C ATOM 248 CD1 PHE A 17 -2.913 0.416 -2.008 1.00 0.00 C ATOM 249 CD2 PHE A 17 -5.053 0.108 -1.001 1.00 0.00 C ATOM 250 CE1 PHE A 17 -2.388 0.791 -0.787 1.00 0.00 C ATOM 251 CE2 PHE A 17 -4.534 0.487 0.223 1.00 0.00 C ATOM 252 CZ PHE A 17 -3.201 0.829 0.329 1.00 0.00 C ATOM 0 H PHE A 17 -3.836 1.433 -4.887 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.881 -0.999 -4.076 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.497 0.443 -3.811 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.448 -1.236 -3.311 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.275 0.396 -2.879 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.097 -0.157 -1.079 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.344 1.054 -0.705 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.171 0.515 1.095 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.794 1.126 1.284 1.00 0.00 H new ATOM 262 N ASN A 18 -5.000 -1.299 -6.549 1.00 0.00 N ATOM 263 CA ASN A 18 -5.533 -2.229 -7.536 1.00 0.00 C ATOM 264 C ASN A 18 -4.407 -3.065 -8.134 1.00 0.00 C ATOM 265 O ASN A 18 -4.600 -4.228 -8.489 1.00 0.00 O ATOM 266 CB ASN A 18 -6.267 -1.468 -8.644 1.00 0.00 C ATOM 267 CG ASN A 18 -7.511 -2.193 -9.120 1.00 0.00 C ATOM 268 OD1 ASN A 18 -7.717 -3.367 -8.813 1.00 0.00 O ATOM 269 ND2 ASN A 18 -8.349 -1.495 -9.878 1.00 0.00 N ATOM 0 H ASN A 18 -5.191 -0.317 -6.748 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.241 -2.893 -7.040 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.544 -0.479 -8.279 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.592 -1.319 -9.487 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.202 -1.930 -10.229 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.140 -0.524 -10.109 1.00 0.00 H new ATOM 276 N GLU A 19 -3.226 -2.462 -8.230 1.00 0.00 N ATOM 277 CA GLU A 19 -2.055 -3.147 -8.759 1.00 0.00 C ATOM 278 C GLU A 19 -1.572 -4.208 -7.778 1.00 0.00 C ATOM 279 O GLU A 19 -1.391 -5.370 -8.141 1.00 0.00 O ATOM 280 CB GLU A 19 -0.934 -2.143 -9.042 1.00 0.00 C ATOM 281 CG GLU A 19 -0.103 -2.484 -10.267 1.00 0.00 C ATOM 282 CD GLU A 19 -0.725 -1.975 -11.553 1.00 0.00 C ATOM 283 OE1 GLU A 19 -0.775 -0.741 -11.739 1.00 0.00 O ATOM 284 OE2 GLU A 19 -1.161 -2.810 -12.374 1.00 0.00 O ATOM 0 H GLU A 19 -3.056 -1.497 -7.947 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.333 -3.635 -9.693 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.370 -1.153 -9.174 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.279 -2.089 -8.173 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.894 -2.057 -10.156 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.019 -3.565 -10.330 1.00 0.00 H new ATOM 291 N TYR A 20 -1.384 -3.801 -6.529 1.00 0.00 N ATOM 292 CA TYR A 20 -0.958 -4.721 -5.482 1.00 0.00 C ATOM 293 C TYR A 20 -1.909 -5.907 -5.404 1.00 0.00 C ATOM 294 O TYR A 20 -1.485 -7.063 -5.382 1.00 0.00 O ATOM 295 CB TYR A 20 -0.915 -3.994 -4.135 1.00 0.00 C ATOM 296 CG TYR A 20 -0.744 -4.908 -2.940 1.00 0.00 C ATOM 297 CD1 TYR A 20 -1.844 -5.499 -2.332 1.00 0.00 C ATOM 298 CD2 TYR A 20 0.515 -5.168 -2.414 1.00 0.00 C ATOM 299 CE1 TYR A 20 -1.695 -6.329 -1.238 1.00 0.00 C ATOM 300 CE2 TYR A 20 0.671 -5.997 -1.319 1.00 0.00 C ATOM 301 CZ TYR A 20 -0.435 -6.575 -0.736 1.00 0.00 C ATOM 302 OH TYR A 20 -0.283 -7.402 0.353 1.00 0.00 O ATOM 0 H TYR A 20 -1.520 -2.840 -6.216 1.00 0.00 H new ATOM 0 HA TYR A 20 0.040 -5.088 -5.721 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.095 -3.276 -4.149 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.836 -3.424 -4.013 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.833 -5.306 -2.721 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.385 -4.716 -2.867 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.561 -6.783 -0.779 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.657 -6.191 -0.922 1.00 0.00 H new ATOM 0 HH TYR A 20 0.540 -7.167 0.830 1.00 0.00 H new ATOM 312 N GLN A 21 -3.199 -5.605 -5.361 1.00 0.00 N ATOM 313 CA GLN A 21 -4.227 -6.635 -5.293 1.00 0.00 C ATOM 314 C GLN A 21 -4.134 -7.563 -6.499 1.00 0.00 C ATOM 315 O GLN A 21 -3.996 -8.778 -6.350 1.00 0.00 O ATOM 316 CB GLN A 21 -5.612 -5.995 -5.226 1.00 0.00 C ATOM 317 CG GLN A 21 -6.746 -7.003 -5.232 1.00 0.00 C ATOM 318 CD GLN A 21 -7.798 -6.719 -4.174 1.00 0.00 C ATOM 319 OE1 GLN A 21 -8.017 -5.443 -3.873 1.00 0.00 O flip ATOM 320 NE2 GLN A 21 -8.408 -7.640 -3.631 1.00 0.00 N flip ATOM 0 H GLN A 21 -3.560 -4.651 -5.372 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.067 -7.224 -4.390 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.680 -5.389 -4.323 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.733 -5.319 -6.073 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.218 -7.005 -6.215 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.338 -8.001 -5.072 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -8.210 -8.606 -3.891 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.112 -7.437 -2.921 1.00 0.00 H new ATOM 329 N ARG A 22 -4.188 -6.980 -7.690 1.00 0.00 N ATOM 330 CA ARG A 22 -4.076 -7.749 -8.922 1.00 0.00 C ATOM 331 C ARG A 22 -2.838 -8.636 -8.886 1.00 0.00 C ATOM 332 O ARG A 22 -2.917 -9.847 -9.089 1.00 0.00 O ATOM 333 CB ARG A 22 -3.993 -6.811 -10.126 1.00 0.00 C ATOM 334 CG ARG A 22 -5.346 -6.314 -10.611 1.00 0.00 C ATOM 335 CD ARG A 22 -5.467 -6.421 -12.123 1.00 0.00 C ATOM 336 NE ARG A 22 -6.498 -5.533 -12.654 1.00 0.00 N ATOM 337 CZ ARG A 22 -7.800 -5.751 -12.515 1.00 0.00 C ATOM 338 NH1 ARG A 22 -8.228 -6.823 -11.861 1.00 0.00 N ATOM 339 NH2 ARG A 22 -8.676 -4.898 -13.028 1.00 0.00 N ATOM 0 H ARG A 22 -4.309 -5.977 -7.828 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.962 -8.377 -9.014 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.374 -5.953 -9.864 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.492 -7.328 -10.944 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.139 -6.894 -10.139 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.485 -5.277 -10.306 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.508 -6.178 -12.581 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.699 -7.450 -12.396 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.201 -4.699 -13.160 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.556 -7.480 -11.465 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.229 -6.990 -11.755 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.350 -4.073 -13.531 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.676 -5.067 -12.920 1.00 0.00 H new ATOM 353 N ARG A 23 -1.693 -8.016 -8.620 1.00 0.00 N ATOM 354 CA ARG A 23 -0.428 -8.737 -8.557 1.00 0.00 C ATOM 355 C ARG A 23 -0.448 -9.802 -7.468 1.00 0.00 C ATOM 356 O ARG A 23 -0.423 -10.998 -7.754 1.00 0.00 O ATOM 357 CB ARG A 23 0.720 -7.777 -8.330 1.00 0.00 C ATOM 358 CG ARG A 23 1.536 -7.571 -9.588 1.00 0.00 C ATOM 359 CD ARG A 23 0.663 -7.170 -10.764 1.00 0.00 C ATOM 360 NE ARG A 23 1.332 -6.213 -11.640 1.00 0.00 N ATOM 361 CZ ARG A 23 0.757 -5.655 -12.700 1.00 0.00 C ATOM 362 NH1 ARG A 23 -0.496 -5.955 -13.013 1.00 0.00 N ATOM 363 NH2 ARG A 23 1.434 -4.793 -13.446 1.00 0.00 N ATOM 0 H ARG A 23 -1.616 -7.014 -8.444 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.285 -9.238 -9.514 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.330 -6.818 -7.988 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.363 -8.160 -7.538 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.287 -6.801 -9.413 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.072 -8.489 -9.829 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.394 -8.058 -11.336 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.266 -6.736 -10.395 1.00 0.00 H new ATOM 0 HE ARG A 23 2.296 -5.958 -11.426 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.021 -6.615 -12.440 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.935 -5.525 -13.827 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.397 -4.558 -13.206 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.992 -4.365 -14.260 1.00 0.00 H new ATOM 377 N VAL A 24 -0.493 -9.358 -6.214 1.00 0.00 N ATOM 378 CA VAL A 24 -0.513 -10.273 -5.079 1.00 0.00 C ATOM 379 C VAL A 24 -1.569 -11.358 -5.266 1.00 0.00 C ATOM 380 O VAL A 24 -1.401 -12.487 -4.803 1.00 0.00 O ATOM 381 CB VAL A 24 -0.788 -9.529 -3.758 1.00 0.00 C ATOM 382 CG1 VAL A 24 -0.778 -10.499 -2.587 1.00 0.00 C ATOM 383 CG2 VAL A 24 0.230 -8.418 -3.547 1.00 0.00 C ATOM 0 H VAL A 24 -0.516 -8.370 -5.960 1.00 0.00 H new ATOM 0 HA VAL A 24 0.474 -10.733 -5.029 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.778 -9.076 -3.818 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.974 -9.956 -1.663 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.549 -11.255 -2.734 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.197 -10.983 -2.524 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.019 -7.904 -2.609 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.232 -8.845 -3.509 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.169 -7.707 -4.371 1.00 0.00 H new ATOM 393 N ALA A 25 -2.655 -11.008 -5.945 1.00 0.00 N ATOM 394 CA ALA A 25 -3.738 -11.950 -6.192 1.00 0.00 C ATOM 395 C ALA A 25 -3.234 -13.184 -6.932 1.00 0.00 C ATOM 396 O ALA A 25 -3.367 -14.308 -6.449 1.00 0.00 O ATOM 397 CB ALA A 25 -4.854 -11.279 -6.978 1.00 0.00 C ATOM 0 H ALA A 25 -2.808 -10.078 -6.334 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.132 -12.272 -5.228 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.656 -11.996 -7.155 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.242 -10.433 -6.410 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.465 -10.927 -7.933 1.00 0.00 H new ATOM 403 N ASP A 26 -2.656 -12.968 -8.111 1.00 0.00 N ATOM 404 CA ASP A 26 -2.133 -14.065 -8.915 1.00 0.00 C ATOM 405 C ASP A 26 -0.954 -14.736 -8.218 1.00 0.00 C ATOM 406 O ASP A 26 -0.959 -15.946 -7.995 1.00 0.00 O ATOM 407 CB ASP A 26 -1.705 -13.555 -10.292 1.00 0.00 C ATOM 408 CG ASP A 26 -2.888 -13.242 -11.186 1.00 0.00 C ATOM 409 OD1 ASP A 26 -3.627 -14.184 -11.544 1.00 0.00 O ATOM 410 OD2 ASP A 26 -3.076 -12.056 -11.529 1.00 0.00 O ATOM 0 H ASP A 26 -2.539 -12.045 -8.529 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.925 -14.803 -9.039 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.097 -12.658 -10.171 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -1.077 -14.304 -10.774 1.00 0.00 H new ATOM 415 N GLY A 27 0.052 -13.940 -7.869 1.00 0.00 N ATOM 416 CA GLY A 27 1.220 -14.474 -7.195 1.00 0.00 C ATOM 417 C GLY A 27 2.489 -13.723 -7.547 1.00 0.00 C ATOM 418 O GLY A 27 3.540 -14.328 -7.758 1.00 0.00 O ATOM 0 H GLY A 27 0.079 -12.935 -8.041 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.064 -14.432 -6.117 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.339 -15.525 -7.459 1.00 0.00 H new ATOM 422 N GLU A 28 2.394 -12.398 -7.604 1.00 0.00 N ATOM 423 CA GLU A 28 3.535 -11.563 -7.939 1.00 0.00 C ATOM 424 C GLU A 28 4.121 -10.905 -6.696 1.00 0.00 C ATOM 425 O GLU A 28 3.401 -10.589 -5.749 1.00 0.00 O ATOM 426 CB GLU A 28 3.119 -10.490 -8.943 1.00 0.00 C ATOM 427 CG GLU A 28 2.513 -11.053 -10.217 1.00 0.00 C ATOM 428 CD GLU A 28 3.088 -10.416 -11.467 1.00 0.00 C ATOM 429 OE1 GLU A 28 2.724 -9.259 -11.766 1.00 0.00 O ATOM 430 OE2 GLU A 28 3.901 -11.075 -12.148 1.00 0.00 O ATOM 0 H GLU A 28 1.534 -11.881 -7.421 1.00 0.00 H new ATOM 0 HA GLU A 28 4.301 -12.200 -8.382 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.398 -9.823 -8.471 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.990 -9.887 -9.200 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.683 -12.129 -10.251 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.434 -10.901 -10.200 1.00 0.00 H new ATOM 437 N ASP A 29 5.432 -10.687 -6.711 1.00 0.00 N ATOM 438 CA ASP A 29 6.112 -10.045 -5.593 1.00 0.00 C ATOM 439 C ASP A 29 5.518 -8.663 -5.328 1.00 0.00 C ATOM 440 O ASP A 29 5.685 -7.749 -6.135 1.00 0.00 O ATOM 441 CB ASP A 29 7.609 -9.915 -5.885 1.00 0.00 C ATOM 442 CG ASP A 29 7.885 -9.490 -7.314 1.00 0.00 C ATOM 443 OD1 ASP A 29 6.926 -9.108 -8.016 1.00 0.00 O ATOM 444 OD2 ASP A 29 9.062 -9.542 -7.731 1.00 0.00 O ATOM 0 H ASP A 29 6.044 -10.946 -7.485 1.00 0.00 H new ATOM 0 HA ASP A 29 5.974 -10.665 -4.707 1.00 0.00 H new ATOM 0 HB2 ASP A 29 8.048 -9.188 -5.202 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.098 -10.870 -5.692 1.00 0.00 H new ATOM 449 N PRO A 30 4.799 -8.491 -4.205 1.00 0.00 N ATOM 450 CA PRO A 30 4.190 -7.205 -3.859 1.00 0.00 C ATOM 451 C PRO A 30 5.229 -6.099 -3.761 1.00 0.00 C ATOM 452 O PRO A 30 5.012 -4.983 -4.236 1.00 0.00 O ATOM 453 CB PRO A 30 3.546 -7.450 -2.493 1.00 0.00 C ATOM 454 CG PRO A 30 3.414 -8.932 -2.382 1.00 0.00 C ATOM 455 CD PRO A 30 4.545 -9.515 -3.181 1.00 0.00 C ATOM 0 HA PRO A 30 3.478 -6.878 -4.616 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.163 -7.048 -1.689 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.574 -6.962 -2.423 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.468 -9.251 -1.341 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.451 -9.267 -2.768 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.425 -9.692 -2.563 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.271 -10.471 -3.627 1.00 0.00 H new ATOM 463 N LYS A 31 6.370 -6.419 -3.153 1.00 0.00 N ATOM 464 CA LYS A 31 7.456 -5.457 -3.004 1.00 0.00 C ATOM 465 C LYS A 31 7.741 -4.768 -4.334 1.00 0.00 C ATOM 466 O LYS A 31 7.934 -3.554 -4.388 1.00 0.00 O ATOM 467 CB LYS A 31 8.714 -6.147 -2.483 1.00 0.00 C ATOM 468 CG LYS A 31 9.189 -5.607 -1.143 1.00 0.00 C ATOM 469 CD LYS A 31 9.959 -6.658 -0.360 1.00 0.00 C ATOM 470 CE LYS A 31 10.774 -6.034 0.760 1.00 0.00 C ATOM 471 NZ LYS A 31 12.031 -5.414 0.255 1.00 0.00 N ATOM 0 H LYS A 31 6.565 -7.338 -2.756 1.00 0.00 H new ATOM 0 HA LYS A 31 7.151 -4.702 -2.279 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.520 -7.215 -2.388 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.512 -6.032 -3.216 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.823 -4.735 -1.305 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.331 -5.273 -0.559 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.262 -7.385 0.057 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.621 -7.202 -1.034 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.175 -5.278 1.267 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.017 -6.797 1.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.558 -5.000 1.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.615 -6.140 -0.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.799 -4.669 -0.432 1.00 0.00 H new ATOM 485 N ASP A 32 7.727 -5.547 -5.410 1.00 0.00 N ATOM 486 CA ASP A 32 7.916 -4.997 -6.742 1.00 0.00 C ATOM 487 C ASP A 32 6.758 -4.066 -7.073 1.00 0.00 C ATOM 488 O ASP A 32 6.951 -2.971 -7.605 1.00 0.00 O ATOM 489 CB ASP A 32 8.000 -6.117 -7.780 1.00 0.00 C ATOM 490 CG ASP A 32 9.165 -5.936 -8.733 1.00 0.00 C ATOM 491 OD1 ASP A 32 10.280 -6.390 -8.398 1.00 0.00 O ATOM 492 OD2 ASP A 32 8.963 -5.343 -9.813 1.00 0.00 O ATOM 0 H ASP A 32 7.587 -6.557 -5.384 1.00 0.00 H new ATOM 0 HA ASP A 32 8.852 -4.438 -6.765 1.00 0.00 H new ATOM 0 HB2 ASP A 32 8.097 -7.075 -7.270 1.00 0.00 H new ATOM 0 HB3 ASP A 32 7.071 -6.152 -8.349 1.00 0.00 H new ATOM 497 N VAL A 33 5.551 -4.498 -6.719 1.00 0.00 N ATOM 498 CA VAL A 33 4.363 -3.691 -6.936 1.00 0.00 C ATOM 499 C VAL A 33 4.510 -2.345 -6.245 1.00 0.00 C ATOM 500 O VAL A 33 4.190 -1.308 -6.817 1.00 0.00 O ATOM 501 CB VAL A 33 3.091 -4.388 -6.416 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.867 -3.527 -6.694 1.00 0.00 C ATOM 503 CG2 VAL A 33 2.944 -5.769 -7.037 1.00 0.00 C ATOM 0 H VAL A 33 5.374 -5.402 -6.281 1.00 0.00 H new ATOM 0 HA VAL A 33 4.261 -3.551 -8.012 1.00 0.00 H new ATOM 0 HB VAL A 33 3.178 -4.516 -5.337 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.975 -4.031 -6.322 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.977 -2.566 -6.192 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.771 -3.367 -7.768 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.040 -6.244 -6.657 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.877 -5.675 -8.121 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.810 -6.378 -6.779 1.00 0.00 H new ATOM 513 N LEU A 34 5.025 -2.367 -5.017 1.00 0.00 N ATOM 514 CA LEU A 34 5.242 -1.140 -4.259 1.00 0.00 C ATOM 515 C LEU A 34 6.016 -0.134 -5.094 1.00 0.00 C ATOM 516 O LEU A 34 5.691 1.052 -5.119 1.00 0.00 O ATOM 517 CB LEU A 34 5.997 -1.434 -2.962 1.00 0.00 C ATOM 518 CG LEU A 34 5.128 -1.909 -1.794 1.00 0.00 C ATOM 519 CD1 LEU A 34 4.396 -0.732 -1.166 1.00 0.00 C ATOM 520 CD2 LEU A 34 4.138 -2.968 -2.252 1.00 0.00 C ATOM 0 H LEU A 34 5.299 -3.219 -4.528 1.00 0.00 H new ATOM 0 HA LEU A 34 4.269 -0.717 -4.007 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.752 -2.194 -3.164 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.527 -0.532 -2.656 1.00 0.00 H new ATOM 0 HG LEU A 34 5.779 -2.356 -1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.782 -1.085 -0.337 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.122 -0.007 -0.797 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.759 -0.259 -1.913 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.532 -3.290 -1.405 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.491 -2.552 -3.024 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.680 -3.823 -2.656 1.00 0.00 H new ATOM 532 N ASP A 35 7.027 -0.623 -5.801 1.00 0.00 N ATOM 533 CA ASP A 35 7.814 0.229 -6.673 1.00 0.00 C ATOM 534 C ASP A 35 6.907 0.891 -7.703 1.00 0.00 C ATOM 535 O ASP A 35 7.133 2.031 -8.108 1.00 0.00 O ATOM 536 CB ASP A 35 8.905 -0.582 -7.376 1.00 0.00 C ATOM 537 CG ASP A 35 10.161 0.231 -7.622 1.00 0.00 C ATOM 538 OD1 ASP A 35 10.509 1.063 -6.758 1.00 0.00 O ATOM 539 OD2 ASP A 35 10.797 0.035 -8.679 1.00 0.00 O ATOM 0 H ASP A 35 7.318 -1.601 -5.786 1.00 0.00 H new ATOM 0 HA ASP A 35 8.294 1.000 -6.070 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.153 -1.454 -6.771 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.523 -0.952 -8.327 1.00 0.00 H new ATOM 544 N ASP A 36 5.863 0.169 -8.099 1.00 0.00 N ATOM 545 CA ASP A 36 4.896 0.678 -9.065 1.00 0.00 C ATOM 546 C ASP A 36 3.820 1.507 -8.368 1.00 0.00 C ATOM 547 O ASP A 36 3.437 2.575 -8.845 1.00 0.00 O ATOM 548 CB ASP A 36 4.250 -0.480 -9.827 1.00 0.00 C ATOM 549 CG ASP A 36 4.730 -0.567 -11.261 1.00 0.00 C ATOM 550 OD1 ASP A 36 4.671 0.460 -11.970 1.00 0.00 O ATOM 551 OD2 ASP A 36 5.168 -1.660 -11.677 1.00 0.00 O ATOM 0 H ASP A 36 5.665 -0.774 -7.764 1.00 0.00 H new ATOM 0 HA ASP A 36 5.424 1.319 -9.771 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.471 -1.417 -9.315 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.167 -0.359 -9.816 1.00 0.00 H new ATOM 556 N LEU A 37 3.346 1.009 -7.229 1.00 0.00 N ATOM 557 CA LEU A 37 2.326 1.700 -6.446 1.00 0.00 C ATOM 558 C LEU A 37 2.687 3.171 -6.273 1.00 0.00 C ATOM 559 O LEU A 37 1.820 4.045 -6.289 1.00 0.00 O ATOM 560 CB LEU A 37 2.187 1.047 -5.070 1.00 0.00 C ATOM 561 CG LEU A 37 1.290 -0.194 -5.013 1.00 0.00 C ATOM 562 CD1 LEU A 37 1.927 -1.266 -4.144 1.00 0.00 C ATOM 563 CD2 LEU A 37 -0.088 0.165 -4.481 1.00 0.00 C ATOM 0 H LEU A 37 3.654 0.124 -6.826 1.00 0.00 H new ATOM 0 HA LEU A 37 1.379 1.628 -6.981 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.181 0.771 -4.717 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.795 1.789 -4.374 1.00 0.00 H new ATOM 0 HG LEU A 37 1.178 -0.584 -6.025 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.279 -2.142 -4.113 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.894 -1.545 -4.561 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.065 -0.881 -3.134 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.710 -0.730 -4.448 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.006 0.579 -3.477 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.550 0.904 -5.136 1.00 0.00 H new ATOM 575 N GLY A 38 3.978 3.431 -6.100 1.00 0.00 N ATOM 576 CA GLY A 38 4.448 4.790 -5.918 1.00 0.00 C ATOM 577 C GLY A 38 3.949 5.406 -4.627 1.00 0.00 C ATOM 578 O GLY A 38 3.198 6.381 -4.645 1.00 0.00 O ATOM 0 H GLY A 38 4.710 2.721 -6.083 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.538 4.798 -5.924 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.120 5.401 -6.759 1.00 0.00 H new ATOM 582 N LEU A 39 4.371 4.836 -3.504 1.00 0.00 N ATOM 583 CA LEU A 39 3.957 5.326 -2.196 1.00 0.00 C ATOM 584 C LEU A 39 5.105 6.037 -1.485 1.00 0.00 C ATOM 585 O LEU A 39 4.881 6.866 -0.603 1.00 0.00 O ATOM 586 CB LEU A 39 3.449 4.165 -1.341 1.00 0.00 C ATOM 587 CG LEU A 39 2.669 3.096 -2.106 1.00 0.00 C ATOM 588 CD1 LEU A 39 3.614 2.087 -2.736 1.00 0.00 C ATOM 589 CD2 LEU A 39 1.684 2.395 -1.191 1.00 0.00 C ATOM 0 H LEU A 39 5.000 4.034 -3.474 1.00 0.00 H new ATOM 0 HA LEU A 39 3.152 6.046 -2.342 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.301 3.692 -0.853 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.811 4.565 -0.553 1.00 0.00 H new ATOM 0 HG LEU A 39 2.111 3.589 -2.902 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.037 1.336 -3.275 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.282 2.598 -3.429 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.202 1.603 -1.956 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.139 1.638 -1.755 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.223 1.919 -0.372 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.981 3.123 -0.787 1.00 0.00 H new ATOM 601 N LYS A 40 6.334 5.712 -1.876 1.00 0.00 N ATOM 602 CA LYS A 40 7.515 6.320 -1.273 1.00 0.00 C ATOM 603 C LYS A 40 7.554 6.063 0.230 1.00 0.00 C ATOM 604 O LYS A 40 6.519 5.838 0.858 1.00 0.00 O ATOM 605 CB LYS A 40 7.535 7.825 -1.545 1.00 0.00 C ATOM 606 CG LYS A 40 8.640 8.254 -2.497 1.00 0.00 C ATOM 607 CD LYS A 40 8.470 7.619 -3.867 1.00 0.00 C ATOM 608 CE LYS A 40 9.804 7.173 -4.444 1.00 0.00 C ATOM 609 NZ LYS A 40 9.663 5.954 -5.288 1.00 0.00 N ATOM 0 H LYS A 40 6.538 5.031 -2.608 1.00 0.00 H new ATOM 0 HA LYS A 40 8.397 5.864 -1.724 1.00 0.00 H new ATOM 0 HB2 LYS A 40 6.572 8.124 -1.960 1.00 0.00 H new ATOM 0 HB3 LYS A 40 7.654 8.356 -0.600 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.637 9.340 -2.595 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.608 7.974 -2.082 1.00 0.00 H new ATOM 0 HD2 LYS A 40 7.800 6.762 -3.791 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.000 8.332 -4.544 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.230 7.980 -5.040 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.503 6.974 -3.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.594 5.682 -5.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.280 5.176 -4.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.016 6.152 -6.078 1.00 0.00 H new ATOM 623 N ARG A 41 8.754 6.097 0.799 1.00 0.00 N ATOM 624 CA ARG A 41 8.928 5.864 2.229 1.00 0.00 C ATOM 625 C ARG A 41 8.357 4.509 2.632 1.00 0.00 C ATOM 626 O ARG A 41 7.144 4.310 2.632 1.00 0.00 O ATOM 627 CB ARG A 41 8.252 6.973 3.034 1.00 0.00 C ATOM 628 CG ARG A 41 8.761 8.367 2.702 1.00 0.00 C ATOM 629 CD ARG A 41 9.044 9.173 3.960 1.00 0.00 C ATOM 630 NE ARG A 41 10.204 10.045 3.801 1.00 0.00 N ATOM 631 CZ ARG A 41 10.661 10.846 4.760 1.00 0.00 C ATOM 632 NH1 ARG A 41 10.059 10.882 5.941 1.00 0.00 N ATOM 633 NH2 ARG A 41 11.721 11.610 4.537 1.00 0.00 N ATOM 0 H ARG A 41 9.620 6.283 0.293 1.00 0.00 H new ATOM 0 HA ARG A 41 9.996 5.868 2.444 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.177 6.936 2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.405 6.783 4.096 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.670 8.291 2.106 1.00 0.00 H new ATOM 0 HG3 ARG A 41 8.023 8.889 2.093 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.170 9.774 4.210 1.00 0.00 H new ATOM 0 HD3 ARG A 41 9.213 8.494 4.796 1.00 0.00 H new ATOM 0 HE ARG A 41 10.691 10.040 2.905 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.244 10.295 6.116 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.411 11.497 6.675 1.00 0.00 H new ATOM 0 HH21 ARG A 41 12.187 11.584 3.630 1.00 0.00 H new ATOM 0 HH22 ARG A 41 12.071 12.224 5.273 1.00 0.00 H new ATOM 647 N TYR A 42 9.242 3.582 2.980 1.00 0.00 N ATOM 648 CA TYR A 42 8.825 2.242 3.375 1.00 0.00 C ATOM 649 C TYR A 42 7.892 2.284 4.579 1.00 0.00 C ATOM 650 O TYR A 42 7.147 1.335 4.826 1.00 0.00 O ATOM 651 CB TYR A 42 10.048 1.380 3.694 1.00 0.00 C ATOM 652 CG TYR A 42 10.787 1.814 4.940 1.00 0.00 C ATOM 653 CD1 TYR A 42 10.360 1.413 6.200 1.00 0.00 C ATOM 654 CD2 TYR A 42 11.912 2.626 4.856 1.00 0.00 C ATOM 655 CE1 TYR A 42 11.033 1.810 7.340 1.00 0.00 C ATOM 656 CE2 TYR A 42 12.589 3.026 5.991 1.00 0.00 C ATOM 657 CZ TYR A 42 12.146 2.616 7.231 1.00 0.00 C ATOM 658 OH TYR A 42 12.819 3.012 8.364 1.00 0.00 O ATOM 0 H TYR A 42 10.251 3.733 2.997 1.00 0.00 H new ATOM 0 HA TYR A 42 8.281 1.802 2.539 1.00 0.00 H new ATOM 0 HB2 TYR A 42 9.731 0.344 3.812 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.733 1.409 2.847 1.00 0.00 H new ATOM 0 HD1 TYR A 42 9.489 0.781 6.290 1.00 0.00 H new ATOM 0 HD2 TYR A 42 12.262 2.949 3.887 1.00 0.00 H new ATOM 0 HE1 TYR A 42 10.688 1.490 8.312 1.00 0.00 H new ATOM 0 HE2 TYR A 42 13.461 3.657 5.908 1.00 0.00 H new ATOM 0 HH TYR A 42 13.580 3.575 8.112 1.00 0.00 H new ATOM 668 N CYS A 43 7.924 3.387 5.325 1.00 0.00 N ATOM 669 CA CYS A 43 7.063 3.537 6.495 1.00 0.00 C ATOM 670 C CYS A 43 5.622 3.171 6.149 1.00 0.00 C ATOM 671 O CYS A 43 4.868 2.695 6.997 1.00 0.00 O ATOM 672 CB CYS A 43 7.135 4.966 7.036 1.00 0.00 C ATOM 673 SG CYS A 43 6.597 6.233 5.866 1.00 0.00 S ATOM 0 H CYS A 43 8.533 4.185 5.141 1.00 0.00 H new ATOM 0 HA CYS A 43 7.416 2.857 7.270 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.521 5.033 7.934 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.162 5.177 7.335 1.00 0.00 H new ATOM 0 HG CYS A 43 5.435 6.691 6.226 1.00 0.00 H new ATOM 678 N CYS A 44 5.261 3.375 4.885 1.00 0.00 N ATOM 679 CA CYS A 44 3.931 3.024 4.402 1.00 0.00 C ATOM 680 C CYS A 44 3.905 1.574 3.934 1.00 0.00 C ATOM 681 O CYS A 44 3.129 0.762 4.438 1.00 0.00 O ATOM 682 CB CYS A 44 3.504 3.947 3.253 1.00 0.00 C ATOM 683 SG CYS A 44 4.156 5.630 3.351 1.00 0.00 S ATOM 0 H CYS A 44 5.872 3.782 4.177 1.00 0.00 H new ATOM 0 HA CYS A 44 3.229 3.148 5.227 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.824 3.503 2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.415 3.995 3.229 1.00 0.00 H new ATOM 0 HG CYS A 44 5.015 5.707 4.324 1.00 0.00 H new ATOM 688 N ARG A 45 4.771 1.252 2.976 1.00 0.00 N ATOM 689 CA ARG A 45 4.842 -0.099 2.424 1.00 0.00 C ATOM 690 C ARG A 45 4.821 -1.155 3.521 1.00 0.00 C ATOM 691 O ARG A 45 3.963 -2.033 3.525 1.00 0.00 O ATOM 692 CB ARG A 45 6.103 -0.272 1.576 1.00 0.00 C ATOM 693 CG ARG A 45 6.400 0.910 0.672 1.00 0.00 C ATOM 694 CD ARG A 45 7.467 0.572 -0.356 1.00 0.00 C ATOM 695 NE ARG A 45 7.551 1.580 -1.408 1.00 0.00 N ATOM 696 CZ ARG A 45 8.331 1.465 -2.478 1.00 0.00 C ATOM 697 NH1 ARG A 45 9.091 0.390 -2.636 1.00 0.00 N ATOM 698 NH2 ARG A 45 8.352 2.426 -3.391 1.00 0.00 N ATOM 0 H ARG A 45 5.434 1.909 2.565 1.00 0.00 H new ATOM 0 HA ARG A 45 3.962 -0.235 1.796 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.954 -0.435 2.237 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.998 -1.168 0.964 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.487 1.218 0.162 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.729 1.756 1.275 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.434 0.484 0.140 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.248 -0.399 -0.801 1.00 0.00 H new ATOM 0 HE ARG A 45 6.979 2.420 -1.317 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.078 -0.351 -1.935 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.689 0.304 -3.458 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.769 3.255 -3.273 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.951 2.337 -4.212 1.00 0.00 H new ATOM 712 N ARG A 46 5.773 -1.071 4.450 1.00 0.00 N ATOM 713 CA ARG A 46 5.872 -2.038 5.546 1.00 0.00 C ATOM 714 C ARG A 46 4.499 -2.370 6.123 1.00 0.00 C ATOM 715 O ARG A 46 4.208 -3.524 6.440 1.00 0.00 O ATOM 716 CB ARG A 46 6.776 -1.500 6.655 1.00 0.00 C ATOM 717 CG ARG A 46 6.230 -0.260 7.343 1.00 0.00 C ATOM 718 CD ARG A 46 7.296 0.425 8.182 1.00 0.00 C ATOM 719 NE ARG A 46 6.719 1.309 9.189 1.00 0.00 N ATOM 720 CZ ARG A 46 7.406 1.799 10.216 1.00 0.00 C ATOM 721 NH1 ARG A 46 8.686 1.491 10.367 1.00 0.00 N ATOM 722 NH2 ARG A 46 6.813 2.598 11.092 1.00 0.00 N ATOM 0 H ARG A 46 6.488 -0.343 4.467 1.00 0.00 H new ATOM 0 HA ARG A 46 6.304 -2.951 5.137 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.926 -2.281 7.400 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.754 -1.269 6.234 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.851 0.436 6.594 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.387 -0.535 7.977 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.911 -0.330 8.672 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.955 0.999 7.531 1.00 0.00 H new ATOM 0 HE ARG A 46 5.736 1.565 9.100 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.146 0.877 9.695 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.212 1.868 11.156 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.828 2.838 10.978 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.342 2.973 11.880 1.00 0.00 H new ATOM 736 N MET A 47 3.660 -1.351 6.252 1.00 0.00 N ATOM 737 CA MET A 47 2.318 -1.536 6.780 1.00 0.00 C ATOM 738 C MET A 47 1.387 -2.085 5.707 1.00 0.00 C ATOM 739 O MET A 47 0.436 -2.808 6.004 1.00 0.00 O ATOM 740 CB MET A 47 1.769 -0.210 7.302 1.00 0.00 C ATOM 741 CG MET A 47 2.448 0.279 8.571 1.00 0.00 C ATOM 742 SD MET A 47 1.481 1.533 9.432 1.00 0.00 S ATOM 743 CE MET A 47 1.252 2.737 8.125 1.00 0.00 C ATOM 0 H MET A 47 3.886 -0.389 5.998 1.00 0.00 H new ATOM 0 HA MET A 47 2.372 -2.253 7.599 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.879 0.548 6.527 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.701 -0.319 7.492 1.00 0.00 H new ATOM 0 HG2 MET A 47 2.617 -0.567 9.238 1.00 0.00 H new ATOM 0 HG3 MET A 47 3.427 0.688 8.321 1.00 0.00 H new ATOM 0 HE1 MET A 47 1.281 3.742 8.547 1.00 0.00 H new ATOM 0 HE2 MET A 47 2.048 2.630 7.388 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.288 2.573 7.644 1.00 0.00 H new ATOM 753 N LEU A 48 1.664 -1.726 4.459 1.00 0.00 N ATOM 754 CA LEU A 48 0.843 -2.162 3.338 1.00 0.00 C ATOM 755 C LEU A 48 1.221 -3.565 2.875 1.00 0.00 C ATOM 756 O LEU A 48 0.431 -4.501 3.002 1.00 0.00 O ATOM 757 CB LEU A 48 0.976 -1.187 2.168 1.00 0.00 C ATOM 758 CG LEU A 48 0.802 0.285 2.535 1.00 0.00 C ATOM 759 CD1 LEU A 48 1.596 1.170 1.589 1.00 0.00 C ATOM 760 CD2 LEU A 48 -0.668 0.666 2.515 1.00 0.00 C ATOM 0 H LEU A 48 2.452 -1.133 4.199 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.191 -2.182 3.682 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.958 -1.319 1.713 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.236 -1.448 1.411 1.00 0.00 H new ATOM 0 HG LEU A 48 1.184 0.436 3.545 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.459 2.215 1.867 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.653 0.913 1.652 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.246 1.017 0.568 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.775 1.718 2.779 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.074 0.499 1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.212 0.055 3.235 1.00 0.00 H new ATOM 772 N ILE A 49 2.425 -3.705 2.319 1.00 0.00 N ATOM 773 CA ILE A 49 2.889 -4.997 1.804 1.00 0.00 C ATOM 774 C ILE A 49 2.535 -6.139 2.751 1.00 0.00 C ATOM 775 O ILE A 49 2.324 -7.274 2.321 1.00 0.00 O ATOM 776 CB ILE A 49 4.411 -5.013 1.558 1.00 0.00 C ATOM 777 CG1 ILE A 49 5.150 -4.252 2.657 1.00 0.00 C ATOM 778 CG2 ILE A 49 4.734 -4.422 0.196 1.00 0.00 C ATOM 779 CD1 ILE A 49 6.403 -4.950 3.136 1.00 0.00 C ATOM 0 H ILE A 49 3.096 -2.944 2.213 1.00 0.00 H new ATOM 0 HA ILE A 49 2.376 -5.140 0.853 1.00 0.00 H new ATOM 0 HB ILE A 49 4.747 -6.050 1.578 1.00 0.00 H new ATOM 0 HG12 ILE A 49 5.414 -3.261 2.287 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.478 -4.108 3.503 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.812 -4.441 0.038 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.243 -5.008 -0.581 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.379 -3.392 0.153 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.876 -4.353 3.916 1.00 0.00 H new ATOM 0 HD12 ILE A 49 6.143 -5.930 3.536 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.094 -5.070 2.302 1.00 0.00 H new ATOM 791 N SER A 50 2.462 -5.830 4.037 1.00 0.00 N ATOM 792 CA SER A 50 2.142 -6.831 5.044 1.00 0.00 C ATOM 793 C SER A 50 0.633 -7.011 5.191 1.00 0.00 C ATOM 794 O SER A 50 0.090 -8.064 4.855 1.00 0.00 O ATOM 795 CB SER A 50 2.752 -6.438 6.391 1.00 0.00 C ATOM 796 OG SER A 50 3.024 -7.582 7.182 1.00 0.00 O ATOM 0 H SER A 50 2.620 -4.893 4.408 1.00 0.00 H new ATOM 0 HA SER A 50 2.567 -7.780 4.717 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.673 -5.878 6.227 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.068 -5.778 6.924 1.00 0.00 H new ATOM 0 HG SER A 50 3.415 -7.304 8.037 1.00 0.00 H new ATOM 802 N HIS A 51 -0.036 -5.989 5.715 1.00 0.00 N ATOM 803 CA HIS A 51 -1.474 -6.059 5.949 1.00 0.00 C ATOM 804 C HIS A 51 -2.282 -5.628 4.722 1.00 0.00 C ATOM 805 O HIS A 51 -2.821 -6.470 4.007 1.00 0.00 O ATOM 806 CB HIS A 51 -1.847 -5.191 7.155 1.00 0.00 C ATOM 807 CG HIS A 51 -3.305 -5.209 7.483 1.00 0.00 C ATOM 808 ND1 HIS A 51 -3.862 -6.227 8.220 1.00 0.00 N ATOM 809 CD2 HIS A 51 -4.273 -4.315 7.162 1.00 0.00 C ATOM 810 CE1 HIS A 51 -5.145 -5.937 8.329 1.00 0.00 C ATOM 811 NE2 HIS A 51 -5.439 -4.788 7.703 1.00 0.00 N ATOM 0 H HIS A 51 0.394 -5.104 5.985 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.723 -7.100 6.152 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.284 -5.532 8.024 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -1.541 -4.163 6.960 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.149 -3.407 6.591 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -5.865 -6.546 8.855 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -6.358 -4.349 7.641 1.00 0.00 H new ATOM 819 N VAL A 52 -2.376 -4.311 4.507 1.00 0.00 N ATOM 820 CA VAL A 52 -3.139 -3.726 3.395 1.00 0.00 C ATOM 821 C VAL A 52 -4.378 -4.559 3.027 1.00 0.00 C ATOM 822 O VAL A 52 -4.291 -5.572 2.333 1.00 0.00 O ATOM 823 CB VAL A 52 -2.251 -3.498 2.152 1.00 0.00 C ATOM 824 CG1 VAL A 52 -1.940 -4.804 1.441 1.00 0.00 C ATOM 825 CG2 VAL A 52 -2.904 -2.497 1.213 1.00 0.00 C ATOM 0 H VAL A 52 -1.923 -3.617 5.101 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.492 -2.757 3.747 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.300 -3.083 2.486 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.313 -4.605 0.572 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.414 -5.473 2.122 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.870 -5.273 1.118 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.267 -2.346 0.342 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.874 -2.878 0.892 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.041 -1.548 1.731 1.00 0.00 H new