USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 300 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 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 18 ASN : amide:sc= 0.737 K(o=0.74,f=-0.033) USER MOD Set 2.1: A 8 THR OG1 : rot -103:sc= 1.21 USER MOD Set 2.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.274 X(o=-0.27,f=-0.08) USER MOD Single : A 12 SER OG : rot 180:sc= -1.68! USER MOD Single : A 15 GLN : amide:sc= -0.215 K(o=-0.22,f=-1.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN :FLIP amide:sc= -2.99! C(o=-4.2!,f=-3!) USER MOD Single : B 4 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : B 5 HIS : no HD1:sc= -0.319 K(o=-0.32,f=-2.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N GLU A 4 4.365 -1.934 8.335 1.00 0.00 N ATOM 43 CA GLU A 4 5.540 -2.661 8.923 1.00 0.00 C ATOM 44 C GLU A 4 6.116 -3.703 7.949 1.00 0.00 C ATOM 45 O GLU A 4 7.316 -3.837 7.815 1.00 0.00 O ATOM 46 CB GLU A 4 5.091 -3.370 10.197 1.00 0.00 C ATOM 47 CG GLU A 4 6.193 -3.278 11.254 1.00 0.00 C ATOM 48 CD GLU A 4 5.847 -4.186 12.436 1.00 0.00 C ATOM 49 OE1 GLU A 4 5.058 -3.769 13.267 1.00 0.00 O ATOM 50 OE2 GLU A 4 6.379 -5.283 12.490 1.00 0.00 O ATOM 0 HA GLU A 4 6.320 -1.930 9.134 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.174 -2.916 10.573 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.865 -4.415 9.983 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.150 -3.573 10.823 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.301 -2.248 11.593 1.00 0.00 H new ATOM 57 N GLN A 5 5.277 -4.444 7.277 1.00 0.00 N ATOM 58 CA GLN A 5 5.787 -5.479 6.326 1.00 0.00 C ATOM 59 C GLN A 5 6.143 -4.836 4.980 1.00 0.00 C ATOM 60 O GLN A 5 7.121 -5.185 4.350 1.00 0.00 O ATOM 61 CB GLN A 5 4.700 -6.533 6.107 1.00 0.00 C ATOM 62 CG GLN A 5 5.338 -7.833 5.615 1.00 0.00 C ATOM 63 CD GLN A 5 5.097 -8.942 6.641 1.00 0.00 C ATOM 64 OE1 GLN A 5 4.759 -10.054 6.284 1.00 0.00 O ATOM 65 NE2 GLN A 5 5.256 -8.686 7.911 1.00 0.00 N ATOM 0 H GLN A 5 4.261 -4.379 7.344 1.00 0.00 H new ATOM 0 HA GLN A 5 6.681 -5.940 6.746 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.159 -6.711 7.036 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.973 -6.174 5.378 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.914 -8.116 4.652 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.408 -7.690 5.463 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.540 -7.753 8.212 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.097 -9.418 8.603 1.00 0.00 H new ATOM 74 N CYS A 6 5.345 -3.909 4.534 1.00 0.00 N ATOM 75 CA CYS A 6 5.601 -3.239 3.230 1.00 0.00 C ATOM 76 C CYS A 6 6.183 -1.840 3.474 1.00 0.00 C ATOM 77 O CYS A 6 6.299 -1.027 2.576 1.00 0.00 O ATOM 78 CB CYS A 6 4.275 -3.153 2.477 1.00 0.00 C ATOM 79 SG CYS A 6 4.149 -4.575 1.369 1.00 0.00 S ATOM 0 H CYS A 6 4.513 -3.582 5.025 1.00 0.00 H new ATOM 0 HA CYS A 6 6.322 -3.804 2.639 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.441 -3.145 3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.222 -2.224 1.909 1.00 0.00 H new ATOM 84 N CYS A 7 6.567 -1.568 4.689 1.00 0.00 N ATOM 85 CA CYS A 7 7.163 -0.249 5.024 1.00 0.00 C ATOM 86 C CYS A 7 8.613 -0.487 5.444 1.00 0.00 C ATOM 87 O CYS A 7 9.468 0.362 5.289 1.00 0.00 O ATOM 88 CB CYS A 7 6.375 0.395 6.168 1.00 0.00 C ATOM 89 SG CYS A 7 7.099 2.004 6.572 1.00 0.00 S ATOM 0 H CYS A 7 6.491 -2.214 5.474 1.00 0.00 H new ATOM 0 HA CYS A 7 7.127 0.422 4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.331 0.516 5.881 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.391 -0.253 7.044 1.00 0.00 H new ATOM 94 N THR A 8 8.897 -1.660 5.949 1.00 0.00 N ATOM 95 CA THR A 8 10.291 -1.988 6.348 1.00 0.00 C ATOM 96 C THR A 8 10.974 -2.653 5.153 1.00 0.00 C ATOM 97 O THR A 8 12.183 -2.683 5.045 1.00 0.00 O ATOM 98 CB THR A 8 10.274 -2.959 7.532 1.00 0.00 C ATOM 99 OG1 THR A 8 9.815 -4.230 7.091 1.00 0.00 O ATOM 100 CG2 THR A 8 9.341 -2.427 8.623 1.00 0.00 C ATOM 0 H THR A 8 8.218 -2.405 6.101 1.00 0.00 H new ATOM 0 HA THR A 8 10.825 -1.085 6.643 1.00 0.00 H new ATOM 0 HB THR A 8 11.281 -3.055 7.937 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.884 -4.357 7.370 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.332 -3.121 9.464 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.694 -1.453 8.960 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.332 -2.328 8.223 1.00 0.00 H new ATOM 108 N SER A 9 10.189 -3.180 4.250 1.00 0.00 N ATOM 109 CA SER A 9 10.757 -3.843 3.043 1.00 0.00 C ATOM 110 C SER A 9 10.217 -3.136 1.791 1.00 0.00 C ATOM 111 O SER A 9 10.283 -1.928 1.686 1.00 0.00 O ATOM 112 CB SER A 9 10.350 -5.321 3.036 1.00 0.00 C ATOM 113 OG SER A 9 10.473 -5.848 4.351 1.00 0.00 O ATOM 0 H SER A 9 9.170 -3.178 4.299 1.00 0.00 H new ATOM 0 HA SER A 9 11.845 -3.779 3.053 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.324 -5.426 2.684 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.982 -5.881 2.347 1.00 0.00 H new ATOM 0 HG SER A 9 10.212 -6.793 4.351 1.00 0.00 H new ATOM 119 N ILE A 10 9.685 -3.863 0.842 1.00 0.00 N ATOM 120 CA ILE A 10 9.153 -3.205 -0.387 1.00 0.00 C ATOM 121 C ILE A 10 7.712 -3.685 -0.647 1.00 0.00 C ATOM 122 O ILE A 10 7.289 -4.710 -0.149 1.00 0.00 O ATOM 123 CB ILE A 10 10.055 -3.576 -1.581 1.00 0.00 C ATOM 124 CG1 ILE A 10 11.157 -2.528 -1.752 1.00 0.00 C ATOM 125 CG2 ILE A 10 9.229 -3.642 -2.868 1.00 0.00 C ATOM 126 CD1 ILE A 10 11.965 -2.401 -0.459 1.00 0.00 C ATOM 0 H ILE A 10 9.597 -4.879 0.865 1.00 0.00 H new ATOM 0 HA ILE A 10 9.146 -2.123 -0.257 1.00 0.00 H new ATOM 0 HB ILE A 10 10.502 -4.551 -1.384 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.814 -2.810 -2.575 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.717 -1.565 -2.012 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.878 -3.905 -3.704 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.450 -4.397 -2.762 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.770 -2.671 -3.056 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.747 -1.653 -0.590 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.305 -2.097 0.354 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.419 -3.362 -0.218 1.00 0.00 H new ATOM 138 N CYS A 11 6.971 -2.960 -1.448 1.00 0.00 N ATOM 139 CA CYS A 11 5.572 -3.383 -1.771 1.00 0.00 C ATOM 140 C CYS A 11 5.295 -3.136 -3.254 1.00 0.00 C ATOM 141 O CYS A 11 5.473 -2.047 -3.761 1.00 0.00 O ATOM 142 CB CYS A 11 4.568 -2.627 -0.913 1.00 0.00 C ATOM 143 SG CYS A 11 3.342 -3.818 -0.313 1.00 0.00 S ATOM 0 H CYS A 11 7.274 -2.093 -1.892 1.00 0.00 H new ATOM 0 HA CYS A 11 5.466 -4.446 -1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.070 -2.142 -0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.085 -1.841 -1.494 1.00 0.00 H new ATOM 148 N SER A 12 4.879 -4.157 -3.956 1.00 0.00 N ATOM 149 CA SER A 12 4.606 -4.013 -5.415 1.00 0.00 C ATOM 150 C SER A 12 3.244 -3.364 -5.641 1.00 0.00 C ATOM 151 O SER A 12 2.367 -3.400 -4.800 1.00 0.00 O ATOM 152 CB SER A 12 4.627 -5.394 -6.071 1.00 0.00 C ATOM 153 OG SER A 12 4.448 -6.390 -5.073 1.00 0.00 O ATOM 0 H SER A 12 4.716 -5.090 -3.578 1.00 0.00 H new ATOM 0 HA SER A 12 5.374 -3.379 -5.858 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.837 -5.466 -6.819 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.573 -5.549 -6.590 1.00 0.00 H new ATOM 0 HG SER A 12 4.459 -7.277 -5.490 1.00 0.00 H new ATOM 159 N LEU A 13 3.075 -2.770 -6.785 1.00 0.00 N ATOM 160 CA LEU A 13 1.788 -2.103 -7.116 1.00 0.00 C ATOM 161 C LEU A 13 0.665 -3.139 -7.180 1.00 0.00 C ATOM 162 O LEU A 13 -0.500 -2.798 -7.244 1.00 0.00 O ATOM 163 CB LEU A 13 1.921 -1.419 -8.474 1.00 0.00 C ATOM 164 CG LEU A 13 2.313 -2.468 -9.509 1.00 0.00 C ATOM 165 CD1 LEU A 13 1.621 -2.165 -10.833 1.00 0.00 C ATOM 166 CD2 LEU A 13 3.827 -2.451 -9.713 1.00 0.00 C ATOM 0 H LEU A 13 3.784 -2.717 -7.516 1.00 0.00 H new ATOM 0 HA LEU A 13 1.551 -1.368 -6.347 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.980 -0.945 -8.753 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.673 -0.632 -8.429 1.00 0.00 H new ATOM 0 HG LEU A 13 2.006 -3.452 -9.155 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.903 -2.916 -11.571 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.540 -2.183 -10.691 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.924 -1.179 -11.185 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.103 -3.202 -10.453 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.136 -1.466 -10.063 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.324 -2.673 -8.769 1.00 0.00 H new ATOM 178 N TYR A 14 0.992 -4.401 -7.137 1.00 0.00 N ATOM 179 CA TYR A 14 -0.076 -5.432 -7.174 1.00 0.00 C ATOM 180 C TYR A 14 -0.248 -5.919 -5.758 1.00 0.00 C ATOM 181 O TYR A 14 -1.333 -6.214 -5.297 1.00 0.00 O ATOM 182 CB TYR A 14 0.341 -6.578 -8.104 1.00 0.00 C ATOM 183 CG TYR A 14 -0.444 -7.828 -7.776 1.00 0.00 C ATOM 184 CD1 TYR A 14 -1.805 -7.907 -8.101 1.00 0.00 C ATOM 185 CD2 TYR A 14 0.190 -8.910 -7.149 1.00 0.00 C ATOM 186 CE1 TYR A 14 -2.531 -9.068 -7.800 1.00 0.00 C ATOM 187 CE2 TYR A 14 -0.537 -10.070 -6.848 1.00 0.00 C ATOM 188 CZ TYR A 14 -1.897 -10.149 -7.174 1.00 0.00 C ATOM 189 OH TYR A 14 -2.611 -11.293 -6.880 1.00 0.00 O ATOM 0 H TYR A 14 1.945 -4.758 -7.078 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.014 -5.030 -7.557 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.170 -6.294 -9.142 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.408 -6.772 -7.998 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.294 -7.074 -8.583 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.239 -8.850 -6.898 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.580 -9.129 -8.051 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.048 -10.903 -6.365 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.021 -11.945 -6.448 1.00 0.00 H new ATOM 199 N GLN A 15 0.829 -5.939 -5.054 1.00 0.00 N ATOM 200 CA GLN A 15 0.790 -6.328 -3.642 1.00 0.00 C ATOM 201 C GLN A 15 0.013 -5.240 -2.917 1.00 0.00 C ATOM 202 O GLN A 15 -0.706 -5.476 -1.965 1.00 0.00 O ATOM 203 CB GLN A 15 2.223 -6.353 -3.137 1.00 0.00 C ATOM 204 CG GLN A 15 2.722 -7.791 -3.048 1.00 0.00 C ATOM 205 CD GLN A 15 2.080 -8.483 -1.845 1.00 0.00 C ATOM 206 OE1 GLN A 15 1.713 -7.838 -0.883 1.00 0.00 O ATOM 207 NE2 GLN A 15 1.930 -9.779 -1.857 1.00 0.00 N ATOM 0 H GLN A 15 1.755 -5.696 -5.407 1.00 0.00 H new ATOM 0 HA GLN A 15 0.327 -7.302 -3.486 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.863 -5.779 -3.807 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.280 -5.879 -2.157 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.477 -8.329 -3.964 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.808 -7.805 -2.952 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.238 -10.321 -2.665 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.505 -10.251 -1.059 1.00 0.00 H new ATOM 216 N LEU A 16 0.148 -4.041 -3.406 1.00 0.00 N ATOM 217 CA LEU A 16 -0.564 -2.888 -2.816 1.00 0.00 C ATOM 218 C LEU A 16 -1.973 -2.881 -3.366 1.00 0.00 C ATOM 219 O LEU A 16 -2.899 -2.390 -2.752 1.00 0.00 O ATOM 220 CB LEU A 16 0.185 -1.618 -3.207 1.00 0.00 C ATOM 221 CG LEU A 16 1.556 -1.663 -2.538 1.00 0.00 C ATOM 222 CD1 LEU A 16 2.337 -0.386 -2.826 1.00 0.00 C ATOM 223 CD2 LEU A 16 1.363 -1.819 -1.036 1.00 0.00 C ATOM 0 H LEU A 16 0.736 -3.812 -4.207 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.608 -2.949 -1.729 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.290 -1.554 -4.290 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.368 -0.734 -2.888 1.00 0.00 H new ATOM 0 HG LEU A 16 2.121 -2.506 -2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.311 -0.438 -2.340 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.473 -0.278 -3.902 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.786 0.472 -2.442 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.336 -1.853 -0.546 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.792 -0.973 -0.653 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.822 -2.743 -0.833 1.00 0.00 H new ATOM 235 N GLU A 17 -2.139 -3.457 -4.515 1.00 0.00 N ATOM 236 CA GLU A 17 -3.478 -3.528 -5.120 1.00 0.00 C ATOM 237 C GLU A 17 -4.305 -4.558 -4.349 1.00 0.00 C ATOM 238 O GLU A 17 -5.521 -4.548 -4.378 1.00 0.00 O ATOM 239 CB GLU A 17 -3.325 -3.970 -6.573 1.00 0.00 C ATOM 240 CG GLU A 17 -4.690 -3.966 -7.262 1.00 0.00 C ATOM 241 CD GLU A 17 -4.568 -4.616 -8.641 1.00 0.00 C ATOM 242 OE1 GLU A 17 -3.631 -4.286 -9.350 1.00 0.00 O ATOM 243 OE2 GLU A 17 -5.413 -5.434 -8.966 1.00 0.00 O ATOM 0 H GLU A 17 -1.393 -3.885 -5.063 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.976 -2.559 -5.081 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.641 -3.301 -7.096 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.889 -4.968 -6.615 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.416 -4.507 -6.656 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.056 -2.944 -7.361 1.00 0.00 H new ATOM 250 N ASN A 18 -3.650 -5.452 -3.651 1.00 0.00 N ATOM 251 CA ASN A 18 -4.407 -6.485 -2.885 1.00 0.00 C ATOM 252 C ASN A 18 -4.988 -5.864 -1.617 1.00 0.00 C ATOM 253 O ASN A 18 -5.654 -6.523 -0.843 1.00 0.00 O ATOM 254 CB ASN A 18 -3.474 -7.635 -2.504 1.00 0.00 C ATOM 255 CG ASN A 18 -3.653 -8.789 -3.492 1.00 0.00 C ATOM 256 OD1 ASN A 18 -4.401 -9.712 -3.237 1.00 0.00 O ATOM 257 ND2 ASN A 18 -2.993 -8.777 -4.618 1.00 0.00 N ATOM 0 H ASN A 18 -2.634 -5.510 -3.579 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.217 -6.866 -3.507 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.439 -7.294 -2.511 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.692 -7.973 -1.491 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.105 -9.542 -5.283 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.365 -8.003 -4.833 1.00 0.00 H new ATOM 264 N TYR A 19 -4.742 -4.606 -1.392 1.00 0.00 N ATOM 265 CA TYR A 19 -5.284 -3.960 -0.169 1.00 0.00 C ATOM 266 C TYR A 19 -6.458 -3.051 -0.534 1.00 0.00 C ATOM 267 O TYR A 19 -6.774 -2.117 0.176 1.00 0.00 O ATOM 268 CB TYR A 19 -4.181 -3.152 0.509 1.00 0.00 C ATOM 269 CG TYR A 19 -3.149 -4.105 1.059 1.00 0.00 C ATOM 270 CD1 TYR A 19 -2.079 -4.521 0.256 1.00 0.00 C ATOM 271 CD2 TYR A 19 -3.267 -4.583 2.370 1.00 0.00 C ATOM 272 CE1 TYR A 19 -1.126 -5.413 0.765 1.00 0.00 C ATOM 273 CE2 TYR A 19 -2.316 -5.476 2.880 1.00 0.00 C ATOM 274 CZ TYR A 19 -1.244 -5.891 2.077 1.00 0.00 C ATOM 275 OH TYR A 19 -0.307 -6.772 2.579 1.00 0.00 O ATOM 0 H TYR A 19 -4.191 -4.000 -2.000 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.640 -4.727 0.519 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.721 -2.468 -0.204 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.598 -2.543 1.311 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.989 -4.154 -0.756 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.092 -4.263 2.989 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.300 -5.732 0.146 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.408 -5.845 3.891 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.537 -7.003 3.503 1.00 0.00 H new ATOM 285 N CYS A 20 -7.116 -3.320 -1.630 1.00 0.00 N ATOM 286 CA CYS A 20 -8.277 -2.470 -2.021 1.00 0.00 C ATOM 287 C CYS A 20 -9.576 -3.180 -1.637 1.00 0.00 C ATOM 288 O CYS A 20 -9.662 -4.392 -1.662 1.00 0.00 O ATOM 289 CB CYS A 20 -8.261 -2.235 -3.530 1.00 0.00 C ATOM 290 SG CYS A 20 -6.556 -2.030 -4.093 1.00 0.00 S ATOM 0 H CYS A 20 -6.901 -4.087 -2.268 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.211 -1.512 -1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.726 -3.076 -4.044 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.845 -1.348 -3.776 1.00 0.00 H new ATOM 349 N ASN B 3 11.161 -0.626 -6.852 1.00 0.00 N ATOM 350 CA ASN B 3 11.101 -1.568 -5.697 1.00 0.00 C ATOM 351 C ASN B 3 11.486 -0.822 -4.425 1.00 0.00 C ATOM 352 O ASN B 3 12.481 -1.114 -3.791 1.00 0.00 O ATOM 353 CB ASN B 3 12.083 -2.705 -5.933 1.00 0.00 C ATOM 354 CG ASN B 3 11.514 -4.007 -5.367 1.00 0.00 C ATOM 355 OD1 ASN B 3 12.021 -4.504 -4.271 1.00 0.00 O flip ATOM 356 ND2 ASN B 3 10.599 -4.579 -5.926 1.00 0.00 N flip ATOM 0 HA ASN B 3 10.093 -1.969 -5.595 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.276 -2.815 -7.000 1.00 0.00 H new ATOM 0 HB3 ASN B 3 13.037 -2.478 -5.458 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.202 -4.191 -6.782 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.228 -5.447 -5.539 1.00 0.00 H new ATOM 363 N GLN B 4 10.710 0.151 -4.061 1.00 0.00 N ATOM 364 CA GLN B 4 11.026 0.944 -2.839 1.00 0.00 C ATOM 365 C GLN B 4 10.057 0.589 -1.706 1.00 0.00 C ATOM 366 O GLN B 4 9.040 -0.051 -1.912 1.00 0.00 O ATOM 367 CB GLN B 4 10.915 2.435 -3.167 1.00 0.00 C ATOM 368 CG GLN B 4 10.986 3.257 -1.879 1.00 0.00 C ATOM 369 CD GLN B 4 11.009 4.746 -2.226 1.00 0.00 C ATOM 370 OE1 GLN B 4 10.856 5.118 -3.373 1.00 0.00 O ATOM 371 NE2 GLN B 4 11.197 5.621 -1.277 1.00 0.00 N ATOM 0 H GLN B 4 9.865 0.437 -4.556 1.00 0.00 H new ATOM 0 HA GLN B 4 12.040 0.711 -2.513 1.00 0.00 H new ATOM 0 HB2 GLN B 4 11.719 2.729 -3.841 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.977 2.634 -3.685 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.128 3.034 -1.245 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.879 2.990 -1.313 1.00 0.00 H new ATOM 0 HE21 GLN B 4 11.325 5.310 -0.314 1.00 0.00 H new ATOM 0 HE22 GLN B 4 11.216 6.617 -1.498 1.00 0.00 H new ATOM 380 N HIS B 5 10.380 0.990 -0.505 1.00 0.00 N ATOM 381 CA HIS B 5 9.500 0.675 0.656 1.00 0.00 C ATOM 382 C HIS B 5 8.184 1.437 0.527 1.00 0.00 C ATOM 383 O HIS B 5 7.816 1.886 -0.541 1.00 0.00 O ATOM 384 CB HIS B 5 10.195 1.085 1.958 1.00 0.00 C ATOM 385 CG HIS B 5 11.680 0.889 1.826 1.00 0.00 C ATOM 386 ND1 HIS B 5 12.491 1.879 1.312 1.00 0.00 N ATOM 387 CD2 HIS B 5 12.480 -0.174 2.141 1.00 0.00 C ATOM 388 CE1 HIS B 5 13.742 1.397 1.330 1.00 0.00 C ATOM 389 NE2 HIS B 5 13.785 0.145 1.828 1.00 0.00 N ATOM 0 H HIS B 5 11.219 1.524 -0.278 1.00 0.00 H new ATOM 0 HA HIS B 5 9.301 -0.397 0.671 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.975 2.128 2.185 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.813 0.491 2.788 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.145 -1.109 2.565 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.608 1.944 0.988 1.00 0.00 H new ATOM 0 HE2 HIS B 5 14.610 -0.443 1.948 1.00 0.00 H new ATOM 397 N LEU B 6 7.463 1.574 1.605 1.00 0.00 N ATOM 398 CA LEU B 6 6.164 2.293 1.536 1.00 0.00 C ATOM 399 C LEU B 6 5.761 2.778 2.920 1.00 0.00 C ATOM 400 O LEU B 6 6.044 2.153 3.921 1.00 0.00 O ATOM 401 CB LEU B 6 5.104 1.322 1.023 1.00 0.00 C ATOM 402 CG LEU B 6 4.472 1.815 -0.281 1.00 0.00 C ATOM 403 CD1 LEU B 6 4.256 3.314 -0.228 1.00 0.00 C ATOM 404 CD2 LEU B 6 5.391 1.492 -1.446 1.00 0.00 C ATOM 0 H LEU B 6 7.717 1.220 2.527 1.00 0.00 H new ATOM 0 HA LEU B 6 6.256 3.152 0.871 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.554 0.343 0.862 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.329 1.196 1.779 1.00 0.00 H new ATOM 0 HG LEU B 6 3.512 1.317 -0.412 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.806 3.650 -1.162 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.593 3.557 0.602 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.214 3.815 -0.086 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.940 1.844 -2.374 1.00 0.00 H new ATOM 0 HD22 LEU B 6 6.351 1.986 -1.300 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.542 0.414 -1.502 1.00 0.00 H new ATOM 416 N CYS B 7 5.083 3.884 2.981 1.00 0.00 N ATOM 417 CA CYS B 7 4.643 4.398 4.293 1.00 0.00 C ATOM 418 C CYS B 7 4.087 5.818 4.136 1.00 0.00 C ATOM 419 O CYS B 7 4.465 6.552 3.243 1.00 0.00 O ATOM 420 CB CYS B 7 5.831 4.409 5.257 1.00 0.00 C ATOM 421 SG CYS B 7 5.518 3.259 6.617 1.00 0.00 S ATOM 0 H CYS B 7 4.816 4.452 2.177 1.00 0.00 H new ATOM 0 HA CYS B 7 3.859 3.753 4.691 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.742 4.126 4.730 1.00 0.00 H new ATOM 0 HB3 CYS B 7 5.987 5.415 5.646 1.00 0.00 H new ATOM 426 N GLY B 8 3.192 6.209 5.003 1.00 0.00 N ATOM 427 CA GLY B 8 2.610 7.579 4.919 1.00 0.00 C ATOM 428 C GLY B 8 1.986 7.805 3.538 1.00 0.00 C ATOM 429 O GLY B 8 1.361 6.928 2.971 1.00 0.00 O ATOM 0 H GLY B 8 2.838 5.636 5.769 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.854 7.709 5.693 1.00 0.00 H new ATOM 0 HA3 GLY B 8 3.385 8.323 5.102 1.00 0.00 H new ATOM 433 N SER B 9 2.146 8.985 3.000 1.00 0.00 N ATOM 434 CA SER B 9 1.561 9.287 1.663 1.00 0.00 C ATOM 435 C SER B 9 2.001 8.231 0.653 1.00 0.00 C ATOM 436 O SER B 9 1.219 7.749 -0.142 1.00 0.00 O ATOM 437 CB SER B 9 2.033 10.668 1.202 1.00 0.00 C ATOM 438 OG SER B 9 0.912 11.533 1.086 1.00 0.00 O ATOM 0 H SER B 9 2.658 9.754 3.431 1.00 0.00 H new ATOM 0 HA SER B 9 0.473 9.279 1.735 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.750 11.076 1.914 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.546 10.588 0.244 1.00 0.00 H new ATOM 0 HG SER B 9 1.211 12.419 0.793 1.00 0.00 H new ATOM 444 N ASP B 10 3.246 7.866 0.682 1.00 0.00 N ATOM 445 CA ASP B 10 3.744 6.838 -0.274 1.00 0.00 C ATOM 446 C ASP B 10 2.769 5.666 -0.313 1.00 0.00 C ATOM 447 O ASP B 10 2.295 5.274 -1.361 1.00 0.00 O ATOM 448 CB ASP B 10 5.116 6.335 0.180 1.00 0.00 C ATOM 449 CG ASP B 10 6.072 7.519 0.331 1.00 0.00 C ATOM 450 OD1 ASP B 10 6.112 8.342 -0.568 1.00 0.00 O ATOM 451 OD2 ASP B 10 6.749 7.582 1.344 1.00 0.00 O ATOM 0 H ASP B 10 3.945 8.234 1.327 1.00 0.00 H new ATOM 0 HA ASP B 10 3.828 7.281 -1.267 1.00 0.00 H new ATOM 0 HB2 ASP B 10 5.025 5.805 1.128 1.00 0.00 H new ATOM 0 HB3 ASP B 10 5.512 5.625 -0.545 1.00 0.00 H new ATOM 456 N LEU B 11 2.489 5.080 0.818 1.00 0.00 N ATOM 457 CA LEU B 11 1.571 3.906 0.845 1.00 0.00 C ATOM 458 C LEU B 11 0.241 4.266 0.183 1.00 0.00 C ATOM 459 O LEU B 11 -0.227 3.571 -0.696 1.00 0.00 O ATOM 460 CB LEU B 11 1.330 3.481 2.294 1.00 0.00 C ATOM 461 CG LEU B 11 0.811 2.040 2.336 1.00 0.00 C ATOM 462 CD1 LEU B 11 1.740 1.121 1.533 1.00 0.00 C ATOM 463 CD2 LEU B 11 0.770 1.569 3.790 1.00 0.00 C ATOM 0 H LEU B 11 2.857 5.364 1.726 1.00 0.00 H new ATOM 0 HA LEU B 11 2.026 3.082 0.296 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.256 3.560 2.864 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.609 4.150 2.763 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.188 2.004 1.901 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.362 0.099 1.570 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.778 1.457 0.497 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.742 1.152 1.961 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.402 0.544 3.830 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.773 1.611 4.215 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.106 2.216 4.363 1.00 0.00 H new ATOM 475 N VAL B 12 -0.377 5.343 0.587 1.00 0.00 N ATOM 476 CA VAL B 12 -1.676 5.712 -0.044 1.00 0.00 C ATOM 477 C VAL B 12 -1.432 6.066 -1.512 1.00 0.00 C ATOM 478 O VAL B 12 -2.126 5.603 -2.394 1.00 0.00 O ATOM 479 CB VAL B 12 -2.310 6.894 0.706 1.00 0.00 C ATOM 480 CG1 VAL B 12 -1.966 6.789 2.190 1.00 0.00 C ATOM 481 CG2 VAL B 12 -1.784 8.226 0.161 1.00 0.00 C ATOM 0 H VAL B 12 -0.045 5.975 1.316 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.367 4.871 0.010 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.390 6.859 0.565 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.413 7.625 2.727 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.355 5.852 2.588 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.884 6.815 2.315 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.246 9.050 0.706 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.702 8.269 0.287 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.030 8.308 -0.898 1.00 0.00 H new ATOM 491 N GLU B 13 -0.441 6.872 -1.784 1.00 0.00 N ATOM 492 CA GLU B 13 -0.154 7.230 -3.198 1.00 0.00 C ATOM 493 C GLU B 13 -0.131 5.937 -4.022 1.00 0.00 C ATOM 494 O GLU B 13 -0.409 5.932 -5.204 1.00 0.00 O ATOM 495 CB GLU B 13 1.195 7.979 -3.274 1.00 0.00 C ATOM 496 CG GLU B 13 2.290 7.101 -3.899 1.00 0.00 C ATOM 497 CD GLU B 13 3.536 7.949 -4.161 1.00 0.00 C ATOM 498 OE1 GLU B 13 3.414 8.950 -4.849 1.00 0.00 O ATOM 499 OE2 GLU B 13 4.591 7.584 -3.670 1.00 0.00 O ATOM 0 H GLU B 13 0.177 7.294 -1.091 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.921 7.891 -3.600 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.075 8.888 -3.863 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.499 8.285 -2.273 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.533 6.274 -3.231 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.932 6.663 -4.831 1.00 0.00 H new ATOM 506 N ALA B 14 0.185 4.838 -3.390 1.00 0.00 N ATOM 507 CA ALA B 14 0.212 3.540 -4.112 1.00 0.00 C ATOM 508 C ALA B 14 -1.140 2.855 -3.922 1.00 0.00 C ATOM 509 O ALA B 14 -1.811 2.513 -4.873 1.00 0.00 O ATOM 510 CB ALA B 14 1.326 2.659 -3.543 1.00 0.00 C ATOM 0 H ALA B 14 0.426 4.787 -2.400 1.00 0.00 H new ATOM 0 HA ALA B 14 0.401 3.703 -5.173 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.344 1.707 -4.074 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.286 3.161 -3.666 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.143 2.480 -2.483 1.00 0.00 H new ATOM 516 N LEU B 15 -1.559 2.673 -2.697 1.00 0.00 N ATOM 517 CA LEU B 15 -2.879 2.035 -2.456 1.00 0.00 C ATOM 518 C LEU B 15 -3.915 2.729 -3.338 1.00 0.00 C ATOM 519 O LEU B 15 -4.758 2.100 -3.948 1.00 0.00 O ATOM 520 CB LEU B 15 -3.252 2.202 -0.982 1.00 0.00 C ATOM 521 CG LEU B 15 -2.269 1.403 -0.101 1.00 0.00 C ATOM 522 CD1 LEU B 15 -2.908 1.133 1.256 1.00 0.00 C ATOM 523 CD2 LEU B 15 -1.895 0.060 -0.760 1.00 0.00 C ATOM 0 H LEU B 15 -1.043 2.939 -1.858 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.843 0.972 -2.696 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.226 3.257 -0.708 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.271 1.854 -0.813 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.361 1.994 0.019 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.214 0.569 1.879 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.144 2.080 1.742 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.823 0.557 1.119 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.201 -0.481 -0.116 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.795 -0.537 -0.906 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.424 0.247 -1.725 1.00 0.00 H new ATOM 535 N TYR B 16 -3.842 4.029 -3.423 1.00 0.00 N ATOM 536 CA TYR B 16 -4.800 4.777 -4.281 1.00 0.00 C ATOM 537 C TYR B 16 -4.497 4.461 -5.746 1.00 0.00 C ATOM 538 O TYR B 16 -5.385 4.227 -6.544 1.00 0.00 O ATOM 539 CB TYR B 16 -4.619 6.279 -4.050 1.00 0.00 C ATOM 540 CG TYR B 16 -5.807 6.831 -3.303 1.00 0.00 C ATOM 541 CD1 TYR B 16 -7.107 6.563 -3.751 1.00 0.00 C ATOM 542 CD2 TYR B 16 -5.608 7.614 -2.159 1.00 0.00 C ATOM 543 CE1 TYR B 16 -8.208 7.078 -3.054 1.00 0.00 C ATOM 544 CE2 TYR B 16 -6.708 8.129 -1.461 1.00 0.00 C ATOM 545 CZ TYR B 16 -8.009 7.861 -1.909 1.00 0.00 C ATOM 546 OH TYR B 16 -9.093 8.368 -1.222 1.00 0.00 O ATOM 0 H TYR B 16 -3.158 4.606 -2.933 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.822 4.488 -4.036 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.706 6.461 -3.483 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -4.509 6.792 -5.005 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -7.261 5.960 -4.633 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.606 7.821 -1.815 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -9.210 6.871 -3.399 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -6.554 8.732 -0.578 1.00 0.00 H new ATOM 0 HH TYR B 16 -8.779 8.887 -0.452 1.00 0.00 H new ATOM 556 N LEU B 17 -3.239 4.462 -6.101 1.00 0.00 N ATOM 557 CA LEU B 17 -2.846 4.179 -7.510 1.00 0.00 C ATOM 558 C LEU B 17 -3.111 2.714 -7.852 1.00 0.00 C ATOM 559 O LEU B 17 -3.734 2.401 -8.847 1.00 0.00 O ATOM 560 CB LEU B 17 -1.356 4.482 -7.687 1.00 0.00 C ATOM 561 CG LEU B 17 -0.884 3.967 -9.047 1.00 0.00 C ATOM 562 CD1 LEU B 17 -1.810 4.493 -10.145 1.00 0.00 C ATOM 563 CD2 LEU B 17 0.542 4.456 -9.307 1.00 0.00 C ATOM 0 H LEU B 17 -2.461 4.649 -5.468 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.436 4.808 -8.177 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.182 5.555 -7.613 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.782 4.011 -6.889 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.904 2.877 -9.049 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.472 4.125 -11.114 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -2.827 4.147 -9.960 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.792 5.583 -10.145 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.881 4.090 -10.276 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.559 5.546 -9.304 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.203 4.081 -8.526 1.00 0.00 H new ATOM 575 N VAL B 18 -2.642 1.814 -7.040 1.00 0.00 N ATOM 576 CA VAL B 18 -2.869 0.370 -7.329 1.00 0.00 C ATOM 577 C VAL B 18 -4.336 0.168 -7.645 1.00 0.00 C ATOM 578 O VAL B 18 -4.709 -0.677 -8.433 1.00 0.00 O ATOM 579 CB VAL B 18 -2.492 -0.485 -6.120 1.00 0.00 C ATOM 580 CG1 VAL B 18 -1.106 -0.096 -5.641 1.00 0.00 C ATOM 581 CG2 VAL B 18 -3.488 -0.258 -4.987 1.00 0.00 C ATOM 0 H VAL B 18 -2.113 2.012 -6.191 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.249 0.070 -8.174 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.507 -1.535 -6.411 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -0.835 -0.705 -4.778 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.385 -0.260 -6.442 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.101 0.957 -5.358 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -3.210 -0.872 -4.130 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.478 0.793 -4.699 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -4.488 -0.533 -5.321 1.00 0.00 H new ATOM 591 N CYS B 19 -5.176 0.941 -7.029 1.00 0.00 N ATOM 592 CA CYS B 19 -6.623 0.795 -7.289 1.00 0.00 C ATOM 593 C CYS B 19 -7.252 2.172 -7.514 1.00 0.00 C ATOM 594 O CYS B 19 -7.535 2.556 -8.632 1.00 0.00 O ATOM 595 CB CYS B 19 -7.273 0.110 -6.097 1.00 0.00 C ATOM 596 SG CYS B 19 -6.751 -1.622 -6.058 1.00 0.00 S ATOM 0 H CYS B 19 -4.922 1.666 -6.358 1.00 0.00 H new ATOM 0 HA CYS B 19 -6.778 0.192 -8.184 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.986 0.611 -5.172 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.359 0.175 -6.171 1.00 0.00 H new ATOM 601 N GLY B 20 -7.465 2.926 -6.468 1.00 0.00 N ATOM 602 CA GLY B 20 -8.063 4.279 -6.645 1.00 0.00 C ATOM 603 C GLY B 20 -9.377 4.398 -5.864 1.00 0.00 C ATOM 604 O GLY B 20 -9.391 4.434 -4.650 1.00 0.00 O ATOM 0 H GLY B 20 -7.252 2.665 -5.505 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.361 5.040 -6.303 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -8.245 4.466 -7.703 1.00 0.00 H new ATOM 608 N GLU B 21 -10.479 4.486 -6.561 1.00 0.00 N ATOM 609 CA GLU B 21 -11.800 4.635 -5.882 1.00 0.00 C ATOM 610 C GLU B 21 -12.196 3.345 -5.156 1.00 0.00 C ATOM 611 O GLU B 21 -13.229 3.282 -4.520 1.00 0.00 O ATOM 612 CB GLU B 21 -12.864 4.963 -6.930 1.00 0.00 C ATOM 613 CG GLU B 21 -13.861 5.968 -6.354 1.00 0.00 C ATOM 614 CD GLU B 21 -13.838 7.247 -7.193 1.00 0.00 C ATOM 615 OE1 GLU B 21 -12.948 8.055 -6.981 1.00 0.00 O ATOM 616 OE2 GLU B 21 -14.710 7.398 -8.033 1.00 0.00 O ATOM 0 H GLU B 21 -10.521 4.461 -7.580 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.724 5.437 -5.147 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -12.394 5.374 -7.824 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -13.383 4.054 -7.232 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -14.864 5.541 -6.351 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -13.608 6.195 -5.318 1.00 0.00 H new ATOM 623 N ARG B 22 -11.400 2.316 -5.241 1.00 0.00 N ATOM 624 CA ARG B 22 -11.765 1.050 -4.549 1.00 0.00 C ATOM 625 C ARG B 22 -11.470 1.179 -3.053 1.00 0.00 C ATOM 626 O ARG B 22 -11.798 0.310 -2.270 1.00 0.00 O ATOM 627 CB ARG B 22 -10.947 -0.099 -5.136 1.00 0.00 C ATOM 628 CG ARG B 22 -11.779 -0.841 -6.184 1.00 0.00 C ATOM 629 CD ARG B 22 -12.996 -1.486 -5.516 1.00 0.00 C ATOM 630 NE ARG B 22 -13.517 -2.576 -6.388 1.00 0.00 N ATOM 631 CZ ARG B 22 -14.643 -3.166 -6.095 1.00 0.00 C ATOM 632 NH1 ARG B 22 -15.623 -2.479 -5.577 1.00 0.00 N ATOM 633 NH2 ARG B 22 -14.789 -4.444 -6.321 1.00 0.00 N ATOM 0 H ARG B 22 -10.519 2.297 -5.755 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.827 0.850 -4.689 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.034 0.286 -5.589 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -10.645 -0.785 -4.345 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -12.103 -0.149 -6.961 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -11.172 -1.605 -6.670 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -12.720 -1.886 -4.540 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -13.771 -0.738 -5.347 1.00 0.00 H new ATOM 0 HE ARG B 22 -12.993 -2.861 -7.215 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -15.509 -1.481 -5.401 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -16.504 -2.940 -5.348 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -14.023 -4.981 -6.727 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -15.669 -4.905 -6.092 1.00 0.00 H new ATOM 647 N GLY B 23 -10.856 2.259 -2.648 1.00 0.00 N ATOM 648 CA GLY B 23 -10.543 2.441 -1.202 1.00 0.00 C ATOM 649 C GLY B 23 -9.523 1.390 -0.765 1.00 0.00 C ATOM 650 O GLY B 23 -9.435 0.322 -1.337 1.00 0.00 O ATOM 0 H GLY B 23 -10.558 3.022 -3.256 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.147 3.442 -1.028 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.452 2.350 -0.608 1.00 0.00 H new ATOM 654 N PHE B 24 -8.749 1.681 0.244 1.00 0.00 N ATOM 655 CA PHE B 24 -7.737 0.692 0.709 1.00 0.00 C ATOM 656 C PHE B 24 -7.903 0.449 2.209 1.00 0.00 C ATOM 657 O PHE B 24 -8.825 0.939 2.830 1.00 0.00 O ATOM 658 CB PHE B 24 -6.329 1.225 0.431 1.00 0.00 C ATOM 659 CG PHE B 24 -6.320 2.734 0.519 1.00 0.00 C ATOM 660 CD1 PHE B 24 -6.301 3.366 1.770 1.00 0.00 C ATOM 661 CD2 PHE B 24 -6.324 3.502 -0.653 1.00 0.00 C ATOM 662 CE1 PHE B 24 -6.286 4.767 1.848 1.00 0.00 C ATOM 663 CE2 PHE B 24 -6.307 4.900 -0.574 1.00 0.00 C ATOM 664 CZ PHE B 24 -6.288 5.533 0.675 1.00 0.00 C ATOM 0 H PHE B 24 -8.773 2.558 0.765 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.882 -0.246 0.173 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.624 0.807 1.150 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -6.000 0.908 -0.559 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.298 2.775 2.674 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.340 3.016 -1.617 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.273 5.254 2.812 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.309 5.491 -1.478 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.275 6.611 0.734 1.00 0.00 H new ATOM 674 N PHE B 25 -7.017 -0.309 2.796 1.00 0.00 N ATOM 675 CA PHE B 25 -7.123 -0.589 4.255 1.00 0.00 C ATOM 676 C PHE B 25 -5.828 -0.168 4.953 1.00 0.00 C ATOM 677 O PHE B 25 -4.890 -0.933 5.053 1.00 0.00 O ATOM 678 CB PHE B 25 -7.353 -2.087 4.470 1.00 0.00 C ATOM 679 CG PHE B 25 -8.202 -2.298 5.701 1.00 0.00 C ATOM 680 CD1 PHE B 25 -7.764 -1.820 6.944 1.00 0.00 C ATOM 681 CD2 PHE B 25 -9.426 -2.972 5.602 1.00 0.00 C ATOM 682 CE1 PHE B 25 -8.550 -2.017 8.087 1.00 0.00 C ATOM 683 CE2 PHE B 25 -10.213 -3.168 6.745 1.00 0.00 C ATOM 684 CZ PHE B 25 -9.775 -2.691 7.987 1.00 0.00 C ATOM 0 H PHE B 25 -6.224 -0.747 2.327 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.959 -0.027 4.672 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.845 -2.518 3.598 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.398 -2.599 4.583 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.821 -1.300 7.021 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.763 -3.341 4.645 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.212 -1.650 9.045 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.157 -3.687 6.668 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.381 -2.843 8.868 1.00 0.00 H new ATOM 694 N TYR B 26 -5.773 1.041 5.439 1.00 0.00 N ATOM 695 CA TYR B 26 -4.541 1.510 6.136 1.00 0.00 C ATOM 696 C TYR B 26 -4.414 0.775 7.473 1.00 0.00 C ATOM 697 O TYR B 26 -5.274 0.002 7.845 1.00 0.00 O ATOM 698 CB TYR B 26 -4.639 3.018 6.375 1.00 0.00 C ATOM 699 CG TYR B 26 -3.259 3.624 6.393 1.00 0.00 C ATOM 700 CD1 TYR B 26 -2.371 3.376 5.338 1.00 0.00 C ATOM 701 CD2 TYR B 26 -2.869 4.443 7.460 1.00 0.00 C ATOM 702 CE1 TYR B 26 -1.092 3.946 5.350 1.00 0.00 C ATOM 703 CE2 TYR B 26 -1.589 5.013 7.473 1.00 0.00 C ATOM 704 CZ TYR B 26 -0.700 4.765 6.418 1.00 0.00 C ATOM 705 OH TYR B 26 0.560 5.328 6.431 1.00 0.00 O ATOM 0 H TYR B 26 -6.528 1.725 5.384 1.00 0.00 H new ATOM 0 HA TYR B 26 -3.663 1.302 5.525 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.239 3.481 5.592 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.144 3.213 7.321 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -2.673 2.745 4.515 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.554 4.635 8.272 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -0.408 3.755 4.537 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.287 5.644 8.296 1.00 0.00 H new ATOM 0 HH TYR B 26 0.669 5.868 7.242 1.00 0.00 H new ATOM 715 N THR B 27 -3.349 0.995 8.198 1.00 0.00 N ATOM 716 CA THR B 27 -3.187 0.287 9.502 1.00 0.00 C ATOM 717 C THR B 27 -2.543 1.218 10.533 1.00 0.00 C ATOM 718 O THR B 27 -1.410 1.030 10.927 1.00 0.00 O ATOM 719 CB THR B 27 -2.295 -0.941 9.302 1.00 0.00 C ATOM 720 OG1 THR B 27 -1.477 -0.746 8.155 1.00 0.00 O ATOM 721 CG2 THR B 27 -3.166 -2.183 9.106 1.00 0.00 C ATOM 0 H THR B 27 -2.590 1.629 7.947 1.00 0.00 H new ATOM 0 HA THR B 27 -4.168 -0.020 9.865 1.00 0.00 H new ATOM 0 HB THR B 27 -1.665 -1.080 10.180 1.00 0.00 H new ATOM 0 HG1 THR B 27 -0.903 -1.530 8.025 1.00 0.00 H new ATOM 0 HG21 THR B 27 -2.529 -3.056 8.964 1.00 0.00 H new ATOM 0 HG22 THR B 27 -3.792 -2.331 9.986 1.00 0.00 H new ATOM 0 HG23 THR B 27 -3.799 -2.049 8.229 1.00 0.00 H new