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 8 THR OG1 : rot -129:sc= 1.19 USER MOD Set 1.2: A 9 SER OG : rot 43:sc= 0.877 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot -88:sc= -1.62! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.59 K(o=-0.59,f=-2.3!) USER MOD Single : A 18 ASN : amide:sc= -0.206 X(o=-0.21,f=-0.21) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN :FLIP amide:sc= 0.791 F(o=-0.46,f=0.79) USER MOD Single : B 4 GLN : amide:sc= -0.0513 K(o=-0.051,f=-2.2!) USER MOD Single : B 5 HIS : no HD1:sc= 0.771 K(o=0.77,f=-3.8!) 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 3.709 -2.348 7.759 1.00 0.00 N ATOM 43 CA GLU A 4 4.810 -2.965 8.534 1.00 0.00 C ATOM 44 C GLU A 4 5.586 -3.889 7.586 1.00 0.00 C ATOM 45 O GLU A 4 6.768 -4.121 7.746 1.00 0.00 O ATOM 46 CB GLU A 4 4.201 -3.732 9.714 1.00 0.00 C ATOM 47 CG GLU A 4 4.817 -5.128 9.848 1.00 0.00 C ATOM 48 CD GLU A 4 4.276 -5.812 11.106 1.00 0.00 C ATOM 49 OE1 GLU A 4 4.763 -5.503 12.181 1.00 0.00 O ATOM 50 OE2 GLU A 4 3.383 -6.633 10.972 1.00 0.00 O ATOM 0 HA GLU A 4 5.498 -2.222 8.937 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.360 -3.172 10.635 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.123 -3.819 9.576 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.582 -5.726 8.968 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.903 -5.053 9.902 1.00 0.00 H new ATOM 57 N GLN A 5 4.917 -4.398 6.588 1.00 0.00 N ATOM 58 CA GLN A 5 5.586 -5.291 5.602 1.00 0.00 C ATOM 59 C GLN A 5 5.812 -4.499 4.312 1.00 0.00 C ATOM 60 O GLN A 5 6.755 -4.727 3.581 1.00 0.00 O ATOM 61 CB GLN A 5 4.676 -6.487 5.313 1.00 0.00 C ATOM 62 CG GLN A 5 5.523 -7.716 4.972 1.00 0.00 C ATOM 63 CD GLN A 5 5.737 -8.560 6.230 1.00 0.00 C ATOM 64 OE1 GLN A 5 6.783 -8.500 6.844 1.00 0.00 O ATOM 65 NE2 GLN A 5 4.784 -9.353 6.641 1.00 0.00 N ATOM 0 H GLN A 5 3.926 -4.231 6.413 1.00 0.00 H new ATOM 0 HA GLN A 5 6.538 -5.648 5.995 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.049 -6.696 6.180 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.007 -6.254 4.484 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.027 -8.310 4.204 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.484 -7.405 4.563 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.905 -9.404 6.126 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.919 -9.921 7.477 1.00 0.00 H new ATOM 74 N CYS A 6 4.939 -3.571 4.035 1.00 0.00 N ATOM 75 CA CYS A 6 5.060 -2.748 2.808 1.00 0.00 C ATOM 76 C CYS A 6 5.759 -1.422 3.148 1.00 0.00 C ATOM 77 O CYS A 6 5.804 -0.498 2.357 1.00 0.00 O ATOM 78 CB CYS A 6 3.643 -2.492 2.303 1.00 0.00 C ATOM 79 SG CYS A 6 2.922 -4.058 1.756 1.00 0.00 S ATOM 0 H CYS A 6 4.134 -3.347 4.620 1.00 0.00 H new ATOM 0 HA CYS A 6 5.651 -3.254 2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.035 -2.053 3.094 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.660 -1.777 1.480 1.00 0.00 H new ATOM 84 N CYS A 7 6.300 -1.331 4.330 1.00 0.00 N ATOM 85 CA CYS A 7 6.995 -0.087 4.765 1.00 0.00 C ATOM 86 C CYS A 7 8.387 -0.444 5.296 1.00 0.00 C ATOM 87 O CYS A 7 9.313 0.338 5.204 1.00 0.00 O ATOM 88 CB CYS A 7 6.181 0.595 5.872 1.00 0.00 C ATOM 89 SG CYS A 7 6.920 2.199 6.263 1.00 0.00 S ATOM 0 H CYS A 7 6.290 -2.078 5.025 1.00 0.00 H new ATOM 0 HA CYS A 7 7.092 0.593 3.918 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.148 0.727 5.550 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.159 -0.034 6.762 1.00 0.00 H new ATOM 94 N THR A 8 8.548 -1.622 5.850 1.00 0.00 N ATOM 95 CA THR A 8 9.884 -2.014 6.379 1.00 0.00 C ATOM 96 C THR A 8 10.698 -2.677 5.267 1.00 0.00 C ATOM 97 O THR A 8 11.913 -2.632 5.263 1.00 0.00 O ATOM 98 CB THR A 8 9.707 -2.999 7.536 1.00 0.00 C ATOM 99 OG1 THR A 8 9.265 -4.250 7.027 1.00 0.00 O ATOM 100 CG2 THR A 8 8.674 -2.451 8.523 1.00 0.00 C ATOM 0 H THR A 8 7.814 -2.322 5.956 1.00 0.00 H new ATOM 0 HA THR A 8 10.408 -1.127 6.734 1.00 0.00 H new ATOM 0 HB THR A 8 10.659 -3.132 8.050 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.471 -4.542 7.522 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.549 -3.154 9.347 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.016 -1.492 8.913 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.720 -2.316 8.014 1.00 0.00 H new ATOM 108 N SER A 9 10.041 -3.292 4.322 1.00 0.00 N ATOM 109 CA SER A 9 10.782 -3.956 3.213 1.00 0.00 C ATOM 110 C SER A 9 10.374 -3.322 1.879 1.00 0.00 C ATOM 111 O SER A 9 10.836 -2.255 1.525 1.00 0.00 O ATOM 112 CB SER A 9 10.458 -5.451 3.207 1.00 0.00 C ATOM 113 OG SER A 9 9.127 -5.645 3.665 1.00 0.00 O ATOM 0 H SER A 9 9.025 -3.363 4.270 1.00 0.00 H new ATOM 0 HA SER A 9 11.855 -3.826 3.356 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.571 -5.855 2.201 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.157 -5.989 3.847 1.00 0.00 H new ATOM 0 HG SER A 9 8.539 -4.978 3.253 1.00 0.00 H new ATOM 119 N ILE A 10 9.515 -3.963 1.134 1.00 0.00 N ATOM 120 CA ILE A 10 9.091 -3.390 -0.169 1.00 0.00 C ATOM 121 C ILE A 10 7.685 -3.897 -0.514 1.00 0.00 C ATOM 122 O ILE A 10 7.347 -5.038 -0.267 1.00 0.00 O ATOM 123 CB ILE A 10 10.089 -3.823 -1.254 1.00 0.00 C ATOM 124 CG1 ILE A 10 11.260 -2.842 -1.286 1.00 0.00 C ATOM 125 CG2 ILE A 10 9.408 -3.836 -2.623 1.00 0.00 C ATOM 126 CD1 ILE A 10 12.333 -3.285 -0.290 1.00 0.00 C ATOM 0 H ILE A 10 9.090 -4.859 1.374 1.00 0.00 H new ATOM 0 HA ILE A 10 9.071 -2.302 -0.110 1.00 0.00 H new ATOM 0 HB ILE A 10 10.449 -4.826 -1.024 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.680 -2.795 -2.291 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.913 -1.839 -1.039 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.126 -4.144 -3.383 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.573 -4.536 -2.607 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.040 -2.837 -2.856 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.166 -2.583 -0.316 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.910 -3.309 0.714 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.689 -4.280 -0.557 1.00 0.00 H new ATOM 138 N CYS A 11 6.872 -3.064 -1.105 1.00 0.00 N ATOM 139 CA CYS A 11 5.501 -3.515 -1.486 1.00 0.00 C ATOM 140 C CYS A 11 5.256 -3.202 -2.961 1.00 0.00 C ATOM 141 O CYS A 11 5.396 -2.081 -3.407 1.00 0.00 O ATOM 142 CB CYS A 11 4.452 -2.847 -0.607 1.00 0.00 C ATOM 143 SG CYS A 11 3.171 -4.081 -0.250 1.00 0.00 S ATOM 0 H CYS A 11 7.095 -2.097 -1.340 1.00 0.00 H new ATOM 0 HA CYS A 11 5.422 -4.592 -1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.902 -2.483 0.317 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.021 -1.983 -1.114 1.00 0.00 H new ATOM 148 N SER A 12 4.915 -4.206 -3.726 1.00 0.00 N ATOM 149 CA SER A 12 4.686 -4.008 -5.185 1.00 0.00 C ATOM 150 C SER A 12 3.308 -3.405 -5.434 1.00 0.00 C ATOM 151 O SER A 12 2.423 -3.456 -4.602 1.00 0.00 O ATOM 152 CB SER A 12 4.780 -5.359 -5.894 1.00 0.00 C ATOM 153 OG SER A 12 4.521 -6.399 -4.959 1.00 0.00 O ATOM 0 H SER A 12 4.785 -5.163 -3.398 1.00 0.00 H new ATOM 0 HA SER A 12 5.443 -3.325 -5.572 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.062 -5.404 -6.713 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.771 -5.485 -6.331 1.00 0.00 H new ATOM 0 HG SER A 12 5.358 -6.661 -4.521 1.00 0.00 H new ATOM 159 N LEU A 13 3.136 -2.833 -6.589 1.00 0.00 N ATOM 160 CA LEU A 13 1.837 -2.209 -6.949 1.00 0.00 C ATOM 161 C LEU A 13 0.741 -3.273 -6.998 1.00 0.00 C ATOM 162 O LEU A 13 -0.430 -2.960 -7.087 1.00 0.00 O ATOM 163 CB LEU A 13 1.968 -1.567 -8.326 1.00 0.00 C ATOM 164 CG LEU A 13 2.372 -2.649 -9.323 1.00 0.00 C ATOM 165 CD1 LEU A 13 1.683 -2.404 -10.661 1.00 0.00 C ATOM 166 CD2 LEU A 13 3.887 -2.623 -9.524 1.00 0.00 C ATOM 0 H LEU A 13 3.853 -2.771 -7.311 1.00 0.00 H new ATOM 0 HA LEU A 13 1.575 -1.459 -6.202 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.024 -1.110 -8.623 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.714 -0.772 -8.305 1.00 0.00 H new ATOM 0 HG LEU A 13 2.071 -3.621 -8.933 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.976 -3.180 -11.368 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.602 -2.427 -10.523 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.978 -1.429 -11.049 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.173 -3.397 -10.237 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.186 -1.648 -9.908 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.384 -2.806 -8.571 1.00 0.00 H new ATOM 178 N TYR A 14 1.095 -4.526 -6.920 1.00 0.00 N ATOM 179 CA TYR A 14 0.047 -5.576 -6.945 1.00 0.00 C ATOM 180 C TYR A 14 -0.120 -6.046 -5.526 1.00 0.00 C ATOM 181 O TYR A 14 -1.201 -6.354 -5.065 1.00 0.00 O ATOM 182 CB TYR A 14 0.482 -6.735 -7.847 1.00 0.00 C ATOM 183 CG TYR A 14 -0.642 -7.739 -7.965 1.00 0.00 C ATOM 184 CD1 TYR A 14 -1.065 -8.460 -6.839 1.00 0.00 C ATOM 185 CD2 TYR A 14 -1.261 -7.952 -9.204 1.00 0.00 C ATOM 186 CE1 TYR A 14 -2.106 -9.391 -6.953 1.00 0.00 C ATOM 187 CE2 TYR A 14 -2.302 -8.883 -9.318 1.00 0.00 C ATOM 188 CZ TYR A 14 -2.724 -9.602 -8.192 1.00 0.00 C ATOM 189 OH TYR A 14 -3.749 -10.519 -8.304 1.00 0.00 O ATOM 0 H TYR A 14 2.055 -4.863 -6.841 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.892 -5.190 -7.342 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.752 -6.359 -8.834 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.370 -7.215 -7.435 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.588 -8.298 -5.884 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.935 -7.398 -10.072 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.432 -9.946 -6.086 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.779 -9.046 -10.273 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.067 -10.542 -9.231 1.00 0.00 H new ATOM 199 N GLN A 15 0.955 -6.041 -4.820 1.00 0.00 N ATOM 200 CA GLN A 15 0.915 -6.414 -3.405 1.00 0.00 C ATOM 201 C GLN A 15 0.163 -5.299 -2.689 1.00 0.00 C ATOM 202 O GLN A 15 -0.527 -5.508 -1.710 1.00 0.00 O ATOM 203 CB GLN A 15 2.349 -6.485 -2.912 1.00 0.00 C ATOM 204 CG GLN A 15 2.803 -7.943 -2.863 1.00 0.00 C ATOM 205 CD GLN A 15 2.136 -8.651 -1.682 1.00 0.00 C ATOM 206 OE1 GLN A 15 0.994 -9.057 -1.768 1.00 0.00 O ATOM 207 NE2 GLN A 15 2.806 -8.819 -0.574 1.00 0.00 N ATOM 0 H GLN A 15 1.878 -5.789 -5.173 1.00 0.00 H new ATOM 0 HA GLN A 15 0.427 -7.373 -3.230 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.000 -5.913 -3.573 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.426 -6.036 -1.922 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.544 -8.446 -3.795 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.887 -7.993 -2.764 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.765 -8.478 -0.501 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.371 -9.291 0.219 1.00 0.00 H new ATOM 216 N LEU A 16 0.276 -4.111 -3.219 1.00 0.00 N ATOM 217 CA LEU A 16 -0.431 -2.946 -2.639 1.00 0.00 C ATOM 218 C LEU A 16 -1.843 -2.951 -3.181 1.00 0.00 C ATOM 219 O LEU A 16 -2.770 -2.466 -2.561 1.00 0.00 O ATOM 220 CB LEU A 16 0.312 -1.678 -3.047 1.00 0.00 C ATOM 221 CG LEU A 16 1.679 -1.704 -2.368 1.00 0.00 C ATOM 222 CD1 LEU A 16 2.471 -0.448 -2.715 1.00 0.00 C ATOM 223 CD2 LEU A 16 1.475 -1.783 -0.859 1.00 0.00 C ATOM 0 H LEU A 16 0.839 -3.901 -4.043 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.464 -2.990 -1.550 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.424 -1.632 -4.130 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.248 -0.793 -2.746 1.00 0.00 H new ATOM 0 HG LEU A 16 2.240 -2.571 -2.717 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.443 -0.483 -2.223 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.613 -0.394 -3.794 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.924 0.432 -2.376 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.445 -1.802 -0.361 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.911 -0.913 -0.522 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.923 -2.690 -0.613 1.00 0.00 H new ATOM 235 N GLU A 17 -2.016 -3.542 -4.324 1.00 0.00 N ATOM 236 CA GLU A 17 -3.362 -3.638 -4.909 1.00 0.00 C ATOM 237 C GLU A 17 -4.154 -4.648 -4.082 1.00 0.00 C ATOM 238 O GLU A 17 -5.371 -4.633 -4.042 1.00 0.00 O ATOM 239 CB GLU A 17 -3.233 -4.137 -6.351 1.00 0.00 C ATOM 240 CG GLU A 17 -4.606 -4.138 -7.024 1.00 0.00 C ATOM 241 CD GLU A 17 -5.351 -5.426 -6.667 1.00 0.00 C ATOM 242 OE1 GLU A 17 -4.763 -6.263 -6.002 1.00 0.00 O ATOM 243 OE2 GLU A 17 -6.496 -5.553 -7.067 1.00 0.00 O ATOM 0 H GLU A 17 -1.271 -3.965 -4.878 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.866 -2.671 -4.907 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.546 -3.498 -6.906 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.812 -5.142 -6.361 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.182 -3.271 -6.700 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.492 -4.059 -8.105 1.00 0.00 H new ATOM 250 N ASN A 18 -3.457 -5.529 -3.409 1.00 0.00 N ATOM 251 CA ASN A 18 -4.152 -6.557 -2.585 1.00 0.00 C ATOM 252 C ASN A 18 -4.563 -5.958 -1.244 1.00 0.00 C ATOM 253 O ASN A 18 -5.131 -6.628 -0.404 1.00 0.00 O ATOM 254 CB ASN A 18 -3.213 -7.742 -2.349 1.00 0.00 C ATOM 255 CG ASN A 18 -4.006 -8.910 -1.761 1.00 0.00 C ATOM 256 OD1 ASN A 18 -3.834 -9.257 -0.609 1.00 0.00 O ATOM 257 ND2 ASN A 18 -4.873 -9.537 -2.508 1.00 0.00 N ATOM 0 H ASN A 18 -2.438 -5.579 -3.396 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.043 -6.896 -3.113 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.745 -8.041 -3.287 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.410 -7.454 -1.670 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.406 -10.318 -2.125 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.018 -9.246 -3.475 1.00 0.00 H new ATOM 264 N TYR A 19 -4.284 -4.705 -1.030 1.00 0.00 N ATOM 265 CA TYR A 19 -4.666 -4.083 0.262 1.00 0.00 C ATOM 266 C TYR A 19 -5.882 -3.176 0.063 1.00 0.00 C ATOM 267 O TYR A 19 -6.266 -2.444 0.954 1.00 0.00 O ATOM 268 CB TYR A 19 -3.495 -3.262 0.804 1.00 0.00 C ATOM 269 CG TYR A 19 -2.497 -4.184 1.464 1.00 0.00 C ATOM 270 CD1 TYR A 19 -2.874 -4.945 2.579 1.00 0.00 C ATOM 271 CD2 TYR A 19 -1.193 -4.280 0.961 1.00 0.00 C ATOM 272 CE1 TYR A 19 -1.948 -5.802 3.189 1.00 0.00 C ATOM 273 CE2 TYR A 19 -0.267 -5.137 1.570 1.00 0.00 C ATOM 274 CZ TYR A 19 -0.644 -5.897 2.685 1.00 0.00 C ATOM 275 OH TYR A 19 0.268 -6.741 3.284 1.00 0.00 O ATOM 0 H TYR A 19 -3.811 -4.089 -1.691 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.918 -4.867 0.976 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.017 -2.711 -0.006 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.855 -2.525 1.522 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.879 -4.871 2.968 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.901 -3.693 0.103 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.239 -6.389 4.047 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.737 -5.212 1.180 1.00 0.00 H new ATOM 0 HH TYR A 19 1.124 -6.688 2.810 1.00 0.00 H new ATOM 285 N CYS A 20 -6.504 -3.215 -1.089 1.00 0.00 N ATOM 286 CA CYS A 20 -7.701 -2.344 -1.293 1.00 0.00 C ATOM 287 C CYS A 20 -8.930 -3.033 -0.697 1.00 0.00 C ATOM 288 O CYS A 20 -8.915 -4.216 -0.418 1.00 0.00 O ATOM 289 CB CYS A 20 -7.939 -2.094 -2.785 1.00 0.00 C ATOM 290 SG CYS A 20 -6.363 -2.064 -3.669 1.00 0.00 S ATOM 0 H CYS A 20 -6.242 -3.800 -1.882 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.528 -1.387 -0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.580 -2.875 -3.195 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.461 -1.147 -2.924 1.00 0.00 H new ATOM 349 N ASN B 3 10.619 -1.051 -6.786 1.00 0.00 N ATOM 350 CA ASN B 3 11.189 -1.924 -5.724 1.00 0.00 C ATOM 351 C ASN B 3 11.670 -1.048 -4.578 1.00 0.00 C ATOM 352 O ASN B 3 12.846 -0.966 -4.284 1.00 0.00 O ATOM 353 CB ASN B 3 12.356 -2.723 -6.284 1.00 0.00 C ATOM 354 CG ASN B 3 13.243 -1.814 -7.136 1.00 0.00 C ATOM 355 OD1 ASN B 3 13.232 -1.945 -8.435 1.00 0.00 O flip ATOM 356 ND2 ASN B 3 13.952 -0.977 -6.616 1.00 0.00 N flip ATOM 0 HA ASN B 3 10.427 -2.617 -5.367 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.938 -3.155 -5.469 1.00 0.00 H new ATOM 0 HB3 ASN B 3 11.985 -3.553 -6.886 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.960 -0.875 -5.601 1.00 0.00 H new ATOM 0 HD22 ASN B 3 14.539 -0.376 -7.194 1.00 0.00 H new ATOM 363 N GLN B 4 10.760 -0.382 -3.943 1.00 0.00 N ATOM 364 CA GLN B 4 11.132 0.515 -2.821 1.00 0.00 C ATOM 365 C GLN B 4 10.157 0.314 -1.655 1.00 0.00 C ATOM 366 O GLN B 4 9.134 -0.340 -1.785 1.00 0.00 O ATOM 367 CB GLN B 4 11.065 1.964 -3.312 1.00 0.00 C ATOM 368 CG GLN B 4 11.375 2.913 -2.157 1.00 0.00 C ATOM 369 CD GLN B 4 11.717 4.299 -2.707 1.00 0.00 C ATOM 370 OE1 GLN B 4 11.868 4.473 -3.900 1.00 0.00 O ATOM 371 NE2 GLN B 4 11.845 5.301 -1.880 1.00 0.00 N ATOM 0 H GLN B 4 9.763 -0.419 -4.153 1.00 0.00 H new ATOM 0 HA GLN B 4 12.141 0.287 -2.478 1.00 0.00 H new ATOM 0 HB2 GLN B 4 11.778 2.117 -4.122 1.00 0.00 H new ATOM 0 HB3 GLN B 4 10.074 2.176 -3.714 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.518 2.978 -1.487 1.00 0.00 H new ATOM 0 HG3 GLN B 4 12.209 2.528 -1.571 1.00 0.00 H new ATOM 0 HE21 GLN B 4 11.718 5.155 -0.878 1.00 0.00 H new ATOM 0 HE22 GLN B 4 12.072 6.230 -2.235 1.00 0.00 H new ATOM 380 N HIS B 5 10.468 0.869 -0.515 1.00 0.00 N ATOM 381 CA HIS B 5 9.567 0.716 0.661 1.00 0.00 C ATOM 382 C HIS B 5 8.277 1.501 0.414 1.00 0.00 C ATOM 383 O HIS B 5 7.988 1.909 -0.693 1.00 0.00 O ATOM 384 CB HIS B 5 10.256 1.255 1.920 1.00 0.00 C ATOM 385 CG HIS B 5 11.746 1.072 1.807 1.00 0.00 C ATOM 386 ND1 HIS B 5 12.519 1.932 1.057 1.00 0.00 N ATOM 387 CD2 HIS B 5 12.582 0.133 2.346 1.00 0.00 C ATOM 388 CE1 HIS B 5 13.784 1.500 1.159 1.00 0.00 C ATOM 389 NE2 HIS B 5 13.872 0.401 1.937 1.00 0.00 N ATOM 0 H HIS B 5 11.308 1.422 -0.348 1.00 0.00 H new ATOM 0 HA HIS B 5 9.336 -0.340 0.803 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.019 2.311 2.051 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.883 0.733 2.801 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.282 -0.683 2.986 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.628 1.973 0.678 1.00 0.00 H new ATOM 0 HE2 HIS B 5 14.715 -0.122 2.173 1.00 0.00 H new ATOM 397 N LEU B 6 7.496 1.705 1.437 1.00 0.00 N ATOM 398 CA LEU B 6 6.219 2.451 1.268 1.00 0.00 C ATOM 399 C LEU B 6 5.757 2.980 2.619 1.00 0.00 C ATOM 400 O LEU B 6 5.982 2.371 3.646 1.00 0.00 O ATOM 401 CB LEU B 6 5.158 1.491 0.733 1.00 0.00 C ATOM 402 CG LEU B 6 4.530 1.999 -0.566 1.00 0.00 C ATOM 403 CD1 LEU B 6 4.316 3.496 -0.494 1.00 0.00 C ATOM 404 CD2 LEU B 6 5.442 1.688 -1.742 1.00 0.00 C ATOM 0 H LEU B 6 7.688 1.386 2.387 1.00 0.00 H new ATOM 0 HA LEU B 6 6.368 3.281 0.577 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.608 0.513 0.560 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.379 1.356 1.484 1.00 0.00 H new ATOM 0 HG LEU B 6 3.571 1.500 -0.702 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.869 3.845 -1.425 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.651 3.729 0.338 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.274 3.994 -0.343 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.986 2.053 -2.662 1.00 0.00 H new ATOM 0 HD22 LEU B 6 6.405 2.177 -1.595 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.589 0.610 -1.813 1.00 0.00 H new ATOM 416 N CYS B 7 5.098 4.100 2.627 1.00 0.00 N ATOM 417 CA CYS B 7 4.611 4.648 3.911 1.00 0.00 C ATOM 418 C CYS B 7 4.109 6.081 3.713 1.00 0.00 C ATOM 419 O CYS B 7 4.512 6.775 2.798 1.00 0.00 O ATOM 420 CB CYS B 7 5.753 4.634 4.927 1.00 0.00 C ATOM 421 SG CYS B 7 5.360 3.480 6.261 1.00 0.00 S ATOM 0 H CYS B 7 4.877 4.656 1.801 1.00 0.00 H new ATOM 0 HA CYS B 7 3.787 4.036 4.278 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.683 4.341 4.440 1.00 0.00 H new ATOM 0 HB3 CYS B 7 5.907 5.635 5.331 1.00 0.00 H new ATOM 426 N GLY B 8 3.231 6.530 4.568 1.00 0.00 N ATOM 427 CA GLY B 8 2.702 7.916 4.440 1.00 0.00 C ATOM 428 C GLY B 8 2.062 8.103 3.063 1.00 0.00 C ATOM 429 O GLY B 8 1.460 7.198 2.514 1.00 0.00 O ATOM 0 H GLY B 8 2.857 5.995 5.351 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.967 8.108 5.222 1.00 0.00 H new ATOM 0 HA3 GLY B 8 3.508 8.637 4.577 1.00 0.00 H new ATOM 433 N SER B 9 2.184 9.275 2.501 1.00 0.00 N ATOM 434 CA SER B 9 1.581 9.527 1.163 1.00 0.00 C ATOM 435 C SER B 9 2.012 8.432 0.193 1.00 0.00 C ATOM 436 O SER B 9 1.227 7.928 -0.584 1.00 0.00 O ATOM 437 CB SER B 9 2.045 10.886 0.640 1.00 0.00 C ATOM 438 OG SER B 9 1.256 11.909 1.232 1.00 0.00 O ATOM 0 H SER B 9 2.676 10.069 2.912 1.00 0.00 H new ATOM 0 HA SER B 9 0.495 9.525 1.250 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.098 11.040 0.876 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.953 10.922 -0.446 1.00 0.00 H new ATOM 0 HG SER B 9 1.551 12.783 0.901 1.00 0.00 H new ATOM 444 N ASP B 10 3.252 8.055 0.236 1.00 0.00 N ATOM 445 CA ASP B 10 3.729 6.989 -0.684 1.00 0.00 C ATOM 446 C ASP B 10 2.768 5.810 -0.621 1.00 0.00 C ATOM 447 O ASP B 10 2.269 5.346 -1.624 1.00 0.00 O ATOM 448 CB ASP B 10 5.123 6.514 -0.261 1.00 0.00 C ATOM 449 CG ASP B 10 6.063 7.715 -0.150 1.00 0.00 C ATOM 450 OD1 ASP B 10 5.921 8.629 -0.946 1.00 0.00 O ATOM 451 OD2 ASP B 10 6.908 7.702 0.730 1.00 0.00 O ATOM 0 H ASP B 10 3.958 8.436 0.866 1.00 0.00 H new ATOM 0 HA ASP B 10 3.775 7.387 -1.698 1.00 0.00 H new ATOM 0 HB2 ASP B 10 5.066 5.994 0.695 1.00 0.00 H new ATOM 0 HB3 ASP B 10 5.512 5.801 -0.988 1.00 0.00 H new ATOM 456 N LEU B 11 2.532 5.295 0.549 1.00 0.00 N ATOM 457 CA LEU B 11 1.636 4.115 0.673 1.00 0.00 C ATOM 458 C LEU B 11 0.306 4.387 -0.031 1.00 0.00 C ATOM 459 O LEU B 11 -0.139 3.603 -0.845 1.00 0.00 O ATOM 460 CB LEU B 11 1.394 3.814 2.155 1.00 0.00 C ATOM 461 CG LEU B 11 0.779 2.419 2.328 1.00 0.00 C ATOM 462 CD1 LEU B 11 1.450 1.416 1.383 1.00 0.00 C ATOM 463 CD2 LEU B 11 0.987 1.962 3.773 1.00 0.00 C ATOM 0 H LEU B 11 2.921 5.640 1.427 1.00 0.00 H new ATOM 0 HA LEU B 11 2.109 3.253 0.202 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.335 3.873 2.702 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.730 4.566 2.581 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.284 2.467 2.093 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.002 0.432 1.519 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.311 1.739 0.351 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.516 1.363 1.606 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.553 0.971 3.907 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.054 1.924 3.993 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.502 2.665 4.450 1.00 0.00 H new ATOM 475 N VAL B 12 -0.339 5.486 0.261 1.00 0.00 N ATOM 476 CA VAL B 12 -1.638 5.766 -0.418 1.00 0.00 C ATOM 477 C VAL B 12 -1.385 5.966 -1.913 1.00 0.00 C ATOM 478 O VAL B 12 -2.083 5.425 -2.749 1.00 0.00 O ATOM 479 CB VAL B 12 -2.302 7.013 0.191 1.00 0.00 C ATOM 480 CG1 VAL B 12 -1.956 7.093 1.675 1.00 0.00 C ATOM 481 CG2 VAL B 12 -1.809 8.287 -0.506 1.00 0.00 C ATOM 0 H VAL B 12 -0.029 6.191 0.929 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.314 4.923 -0.276 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.381 6.933 0.056 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.425 7.975 2.111 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.321 6.200 2.182 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.875 7.161 1.793 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.292 9.156 -0.059 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.729 8.371 -0.388 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.056 8.240 -1.567 1.00 0.00 H new ATOM 491 N GLU B 13 -0.385 6.731 -2.259 1.00 0.00 N ATOM 492 CA GLU B 13 -0.089 6.949 -3.699 1.00 0.00 C ATOM 493 C GLU B 13 -0.044 5.586 -4.395 1.00 0.00 C ATOM 494 O GLU B 13 -0.302 5.466 -5.576 1.00 0.00 O ATOM 495 CB GLU B 13 1.252 7.694 -3.840 1.00 0.00 C ATOM 496 CG GLU B 13 2.410 6.709 -4.058 1.00 0.00 C ATOM 497 CD GLU B 13 2.672 6.550 -5.557 1.00 0.00 C ATOM 498 OE1 GLU B 13 1.944 5.801 -6.188 1.00 0.00 O ATOM 499 OE2 GLU B 13 3.595 7.177 -6.048 1.00 0.00 O ATOM 0 H GLU B 13 0.236 7.212 -1.608 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.862 7.559 -4.166 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.199 8.389 -4.678 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.438 8.287 -2.945 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.308 7.071 -3.558 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.167 5.743 -3.616 1.00 0.00 H new ATOM 506 N ALA B 14 0.266 4.555 -3.654 1.00 0.00 N ATOM 507 CA ALA B 14 0.311 3.193 -4.247 1.00 0.00 C ATOM 508 C ALA B 14 -1.067 2.559 -4.076 1.00 0.00 C ATOM 509 O ALA B 14 -1.670 2.095 -5.023 1.00 0.00 O ATOM 510 CB ALA B 14 1.365 2.349 -3.526 1.00 0.00 C ATOM 0 H ALA B 14 0.490 4.601 -2.660 1.00 0.00 H new ATOM 0 HA ALA B 14 0.574 3.247 -5.303 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.394 1.351 -3.964 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.342 2.820 -3.631 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.110 2.274 -2.469 1.00 0.00 H new ATOM 516 N LEU B 15 -1.584 2.562 -2.877 1.00 0.00 N ATOM 517 CA LEU B 15 -2.935 1.988 -2.653 1.00 0.00 C ATOM 518 C LEU B 15 -3.905 2.659 -3.624 1.00 0.00 C ATOM 519 O LEU B 15 -4.743 2.022 -4.231 1.00 0.00 O ATOM 520 CB LEU B 15 -3.371 2.277 -1.215 1.00 0.00 C ATOM 521 CG LEU B 15 -2.394 1.616 -0.223 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.101 1.406 1.112 1.00 0.00 C ATOM 523 CD2 LEU B 15 -1.895 0.256 -0.754 1.00 0.00 C ATOM 0 H LEU B 15 -1.127 2.937 -2.046 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.924 0.910 -2.816 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.401 3.353 -1.045 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.380 1.900 -1.050 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.533 2.273 -0.098 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.414 0.939 1.818 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.427 2.368 1.506 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.967 0.761 0.967 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.208 -0.186 -0.033 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.744 -0.411 -0.902 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.380 0.403 -1.703 1.00 0.00 H new ATOM 535 N TYR B 16 -3.787 3.950 -3.774 1.00 0.00 N ATOM 536 CA TYR B 16 -4.686 4.682 -4.708 1.00 0.00 C ATOM 537 C TYR B 16 -4.411 4.225 -6.144 1.00 0.00 C ATOM 538 O TYR B 16 -5.320 3.969 -6.909 1.00 0.00 O ATOM 539 CB TYR B 16 -4.413 6.184 -4.596 1.00 0.00 C ATOM 540 CG TYR B 16 -5.604 6.875 -3.974 1.00 0.00 C ATOM 541 CD1 TYR B 16 -6.793 7.018 -4.702 1.00 0.00 C ATOM 542 CD2 TYR B 16 -5.518 7.376 -2.668 1.00 0.00 C ATOM 543 CE1 TYR B 16 -7.895 7.662 -4.125 1.00 0.00 C ATOM 544 CE2 TYR B 16 -6.621 8.020 -2.091 1.00 0.00 C ATOM 545 CZ TYR B 16 -7.809 8.163 -2.819 1.00 0.00 C ATOM 546 OH TYR B 16 -8.895 8.799 -2.251 1.00 0.00 O ATOM 0 H TYR B 16 -3.104 4.531 -3.288 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.725 4.475 -4.452 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.523 6.357 -3.991 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -4.213 6.601 -5.583 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.860 6.632 -5.708 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.602 7.266 -2.106 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -8.811 7.772 -4.687 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -6.555 8.406 -1.085 1.00 0.00 H new ATOM 0 HH TYR B 16 -8.668 9.084 -1.341 1.00 0.00 H new ATOM 556 N LEU B 17 -3.160 4.127 -6.516 1.00 0.00 N ATOM 557 CA LEU B 17 -2.820 3.697 -7.904 1.00 0.00 C ATOM 558 C LEU B 17 -3.095 2.204 -8.070 1.00 0.00 C ATOM 559 O LEU B 17 -3.769 1.784 -8.989 1.00 0.00 O ATOM 560 CB LEU B 17 -1.340 3.980 -8.184 1.00 0.00 C ATOM 561 CG LEU B 17 -0.943 3.359 -9.526 1.00 0.00 C ATOM 562 CD1 LEU B 17 -1.952 3.774 -10.598 1.00 0.00 C ATOM 563 CD2 LEU B 17 0.450 3.852 -9.925 1.00 0.00 C ATOM 0 H LEU B 17 -2.359 4.327 -5.917 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.436 4.255 -8.609 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.162 5.055 -8.203 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.723 3.569 -7.385 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.933 2.273 -9.434 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.670 3.332 -11.554 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -2.946 3.426 -10.317 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.960 4.860 -10.689 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.733 3.410 -10.880 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.439 4.938 -10.017 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.172 3.560 -9.162 1.00 0.00 H new ATOM 575 N VAL B 18 -2.584 1.401 -7.185 1.00 0.00 N ATOM 576 CA VAL B 18 -2.822 -0.065 -7.292 1.00 0.00 C ATOM 577 C VAL B 18 -4.307 -0.296 -7.509 1.00 0.00 C ATOM 578 O VAL B 18 -4.717 -1.218 -8.186 1.00 0.00 O ATOM 579 CB VAL B 18 -2.384 -0.764 -6.006 1.00 0.00 C ATOM 580 CG1 VAL B 18 -0.980 -0.315 -5.644 1.00 0.00 C ATOM 581 CG2 VAL B 18 -3.331 -0.401 -4.867 1.00 0.00 C ATOM 0 H VAL B 18 -2.012 1.693 -6.392 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.248 -0.470 -8.125 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.403 -1.843 -6.162 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -0.664 -0.812 -4.727 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.295 -0.575 -6.451 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.971 0.765 -5.494 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -3.012 -0.904 -3.954 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.316 0.678 -4.712 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -4.343 -0.717 -5.120 1.00 0.00 H new ATOM 591 N CYS B 19 -5.117 0.545 -6.939 1.00 0.00 N ATOM 592 CA CYS B 19 -6.580 0.387 -7.110 1.00 0.00 C ATOM 593 C CYS B 19 -7.194 1.726 -7.528 1.00 0.00 C ATOM 594 O CYS B 19 -7.517 1.937 -8.680 1.00 0.00 O ATOM 595 CB CYS B 19 -7.199 -0.081 -5.795 1.00 0.00 C ATOM 596 SG CYS B 19 -6.910 -1.856 -5.601 1.00 0.00 S ATOM 0 H CYS B 19 -4.828 1.335 -6.362 1.00 0.00 H new ATOM 0 HA CYS B 19 -6.779 -0.355 -7.884 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.762 0.464 -4.959 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.269 0.129 -5.788 1.00 0.00 H new ATOM 601 N GLY B 20 -7.349 2.636 -6.606 1.00 0.00 N ATOM 602 CA GLY B 20 -7.932 3.960 -6.962 1.00 0.00 C ATOM 603 C GLY B 20 -9.300 4.131 -6.298 1.00 0.00 C ATOM 604 O GLY B 20 -9.404 4.312 -5.100 1.00 0.00 O ATOM 0 H GLY B 20 -7.098 2.520 -5.624 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.262 4.758 -6.642 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -8.032 4.042 -8.044 1.00 0.00 H new ATOM 608 N GLU B 21 -10.352 4.091 -7.071 1.00 0.00 N ATOM 609 CA GLU B 21 -11.715 4.268 -6.494 1.00 0.00 C ATOM 610 C GLU B 21 -12.119 3.032 -5.687 1.00 0.00 C ATOM 611 O GLU B 21 -13.177 2.994 -5.092 1.00 0.00 O ATOM 612 CB GLU B 21 -12.723 4.485 -7.625 1.00 0.00 C ATOM 613 CG GLU B 21 -13.945 5.231 -7.086 1.00 0.00 C ATOM 614 CD GLU B 21 -14.168 6.507 -7.900 1.00 0.00 C ATOM 615 OE1 GLU B 21 -14.173 6.415 -9.117 1.00 0.00 O ATOM 616 OE2 GLU B 21 -14.330 7.553 -7.293 1.00 0.00 O ATOM 0 H GLU B 21 -10.325 3.943 -8.080 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.706 5.134 -5.833 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -12.263 5.055 -8.432 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -13.026 3.526 -8.045 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -14.827 4.593 -7.142 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -13.798 5.479 -6.035 1.00 0.00 H new ATOM 623 N ARG B 22 -11.297 2.019 -5.653 1.00 0.00 N ATOM 624 CA ARG B 22 -11.665 0.805 -4.875 1.00 0.00 C ATOM 625 C ARG B 22 -11.465 1.080 -3.383 1.00 0.00 C ATOM 626 O ARG B 22 -11.753 0.247 -2.546 1.00 0.00 O ATOM 627 CB ARG B 22 -10.782 -0.370 -5.301 1.00 0.00 C ATOM 628 CG ARG B 22 -11.658 -1.504 -5.847 1.00 0.00 C ATOM 629 CD ARG B 22 -12.665 -1.945 -4.780 1.00 0.00 C ATOM 630 NE ARG B 22 -13.741 -2.757 -5.419 1.00 0.00 N ATOM 631 CZ ARG B 22 -14.586 -3.424 -4.679 1.00 0.00 C ATOM 632 NH1 ARG B 22 -14.469 -3.416 -3.378 1.00 0.00 N ATOM 633 NH2 ARG B 22 -15.551 -4.100 -5.242 1.00 0.00 N ATOM 0 H ARG B 22 -10.394 1.980 -6.126 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.709 0.556 -5.065 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.073 -0.047 -6.063 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -10.198 -0.725 -4.452 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -12.185 -1.170 -6.741 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -11.034 -2.348 -6.141 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -12.162 -2.529 -4.009 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -13.096 -1.073 -4.288 1.00 0.00 H new ATOM 0 HE ARG B 22 -13.817 -2.791 -6.436 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -13.716 -2.888 -2.937 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -15.131 -3.938 -2.803 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -15.644 -4.107 -6.258 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -16.212 -4.621 -4.666 1.00 0.00 H new ATOM 647 N GLY B 23 -10.974 2.242 -3.042 1.00 0.00 N ATOM 648 CA GLY B 23 -10.757 2.564 -1.604 1.00 0.00 C ATOM 649 C GLY B 23 -9.769 1.563 -1.006 1.00 0.00 C ATOM 650 O GLY B 23 -9.687 0.429 -1.432 1.00 0.00 O ATOM 0 H GLY B 23 -10.715 2.980 -3.697 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.372 3.578 -1.501 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.703 2.526 -1.064 1.00 0.00 H new ATOM 654 N PHE B 24 -9.017 1.970 -0.022 1.00 0.00 N ATOM 655 CA PHE B 24 -8.037 1.034 0.595 1.00 0.00 C ATOM 656 C PHE B 24 -8.211 1.037 2.114 1.00 0.00 C ATOM 657 O PHE B 24 -8.903 1.868 2.668 1.00 0.00 O ATOM 658 CB PHE B 24 -6.615 1.475 0.242 1.00 0.00 C ATOM 659 CG PHE B 24 -6.552 2.982 0.165 1.00 0.00 C ATOM 660 CD1 PHE B 24 -6.955 3.644 -1.003 1.00 0.00 C ATOM 661 CD2 PHE B 24 -6.086 3.720 1.262 1.00 0.00 C ATOM 662 CE1 PHE B 24 -6.893 5.042 -1.074 1.00 0.00 C ATOM 663 CE2 PHE B 24 -6.023 5.118 1.191 1.00 0.00 C ATOM 664 CZ PHE B 24 -6.426 5.779 0.023 1.00 0.00 C ATOM 0 H PHE B 24 -9.038 2.907 0.381 1.00 0.00 H new ATOM 0 HA PHE B 24 -8.209 0.028 0.213 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.914 1.110 0.993 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -6.315 1.040 -0.711 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.314 3.076 -1.849 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.775 3.211 2.162 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.205 5.552 -1.974 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.664 5.686 2.036 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.377 6.856 -0.032 1.00 0.00 H new ATOM 674 N PHE B 25 -7.588 0.112 2.791 1.00 0.00 N ATOM 675 CA PHE B 25 -7.717 0.060 4.274 1.00 0.00 C ATOM 676 C PHE B 25 -6.378 0.429 4.916 1.00 0.00 C ATOM 677 O PHE B 25 -5.603 -0.427 5.294 1.00 0.00 O ATOM 678 CB PHE B 25 -8.112 -1.354 4.702 1.00 0.00 C ATOM 679 CG PHE B 25 -8.885 -1.289 5.998 1.00 0.00 C ATOM 680 CD1 PHE B 25 -10.246 -0.959 5.985 1.00 0.00 C ATOM 681 CD2 PHE B 25 -8.241 -1.560 7.212 1.00 0.00 C ATOM 682 CE1 PHE B 25 -10.964 -0.899 7.186 1.00 0.00 C ATOM 683 CE2 PHE B 25 -8.959 -1.501 8.414 1.00 0.00 C ATOM 684 CZ PHE B 25 -10.321 -1.171 8.401 1.00 0.00 C ATOM 0 H PHE B 25 -6.995 -0.610 2.381 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.483 0.766 4.596 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.718 -1.824 3.928 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.221 -1.970 4.828 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.742 -0.751 5.049 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.191 -1.814 7.222 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.013 -0.643 7.176 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.463 -1.710 9.350 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.875 -1.126 9.327 1.00 0.00 H new ATOM 694 N TYR B 26 -6.100 1.698 5.041 1.00 0.00 N ATOM 695 CA TYR B 26 -4.811 2.121 5.657 1.00 0.00 C ATOM 696 C TYR B 26 -4.882 1.926 7.173 1.00 0.00 C ATOM 697 O TYR B 26 -5.922 2.080 7.781 1.00 0.00 O ATOM 698 CB TYR B 26 -4.559 3.596 5.341 1.00 0.00 C ATOM 699 CG TYR B 26 -3.217 4.009 5.897 1.00 0.00 C ATOM 700 CD1 TYR B 26 -2.132 3.124 5.845 1.00 0.00 C ATOM 701 CD2 TYR B 26 -3.058 5.279 6.466 1.00 0.00 C ATOM 702 CE1 TYR B 26 -0.888 3.509 6.362 1.00 0.00 C ATOM 703 CE2 TYR B 26 -1.815 5.665 6.983 1.00 0.00 C ATOM 704 CZ TYR B 26 -0.730 4.780 6.931 1.00 0.00 C ATOM 705 OH TYR B 26 0.495 5.161 7.441 1.00 0.00 O ATOM 0 H TYR B 26 -6.710 2.460 4.743 1.00 0.00 H new ATOM 0 HA TYR B 26 -3.997 1.518 5.253 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.583 3.757 4.263 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.348 4.211 5.773 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -2.255 2.145 5.406 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.894 5.961 6.506 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -0.052 2.827 6.322 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.693 6.644 7.422 1.00 0.00 H new ATOM 0 HH TYR B 26 0.432 6.072 7.797 1.00 0.00 H new ATOM 715 N THR B 27 -3.783 1.585 7.790 1.00 0.00 N ATOM 716 CA THR B 27 -3.793 1.377 9.265 1.00 0.00 C ATOM 717 C THR B 27 -2.412 1.698 9.841 1.00 0.00 C ATOM 718 O THR B 27 -1.412 1.146 9.425 1.00 0.00 O ATOM 719 CB THR B 27 -4.142 -0.081 9.569 1.00 0.00 C ATOM 720 OG1 THR B 27 -3.610 -0.439 10.837 1.00 0.00 O ATOM 721 CG2 THR B 27 -3.546 -0.984 8.487 1.00 0.00 C ATOM 0 H THR B 27 -2.881 1.442 7.337 1.00 0.00 H new ATOM 0 HA THR B 27 -4.535 2.035 9.717 1.00 0.00 H new ATOM 0 HB THR B 27 -5.225 -0.202 9.584 1.00 0.00 H new ATOM 0 HG1 THR B 27 -3.834 -1.372 11.034 1.00 0.00 H new ATOM 0 HG21 THR B 27 -3.794 -2.023 8.703 1.00 0.00 H new ATOM 0 HG22 THR B 27 -3.956 -0.707 7.516 1.00 0.00 H new ATOM 0 HG23 THR B 27 -2.463 -0.866 8.471 1.00 0.00 H new