USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 304 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 Single : A 5 GLN : amide:sc= -0.188 K(o=-0.19,f=-1!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -1.4! USER MOD Single : A 12 SER OG : rot 180:sc= 0.116 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.823 K(o=-0.82,f=-7.2!) USER MOD Single : A 18 ASN : amide:sc= -0.178 K(o=-0.18,f=-2.6!) USER MOD Single : A 19 TYR OH : rot -10:sc= -4.25! USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.695 X(o=-0.69,f=-0.27) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.344 2.213 7.812 1.00 0.00 N ATOM 11 CA ILE A 2 0.540 1.451 6.543 1.00 0.00 C ATOM 12 C ILE A 2 -0.567 0.389 6.431 1.00 0.00 C ATOM 13 O ILE A 2 -1.353 0.398 5.505 1.00 0.00 O ATOM 14 CB ILE A 2 1.942 0.799 6.546 1.00 0.00 C ATOM 15 CG1 ILE A 2 2.878 1.612 5.651 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.887 -0.636 6.013 1.00 0.00 C ATOM 17 CD1 ILE A 2 4.329 1.342 6.055 1.00 0.00 C ATOM 0 HA ILE A 2 0.478 2.116 5.682 1.00 0.00 H new ATOM 0 HB ILE A 2 2.305 0.781 7.574 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.724 1.343 4.606 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.655 2.675 5.743 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.888 -1.068 6.027 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.225 -1.232 6.641 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.509 -0.630 4.991 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.998 1.921 5.418 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.477 1.632 7.095 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.547 0.280 5.940 1.00 0.00 H new ATOM 29 N VAL A 3 -0.637 -0.520 7.368 1.00 0.00 N ATOM 30 CA VAL A 3 -1.697 -1.571 7.309 1.00 0.00 C ATOM 31 C VAL A 3 -2.950 -1.068 8.028 1.00 0.00 C ATOM 32 O VAL A 3 -4.021 -1.627 7.895 1.00 0.00 O ATOM 33 CB VAL A 3 -1.210 -2.853 7.996 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.870 -4.065 7.338 1.00 0.00 C ATOM 35 CG2 VAL A 3 0.309 -2.975 7.862 1.00 0.00 C ATOM 0 H VAL A 3 -0.009 -0.581 8.169 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.924 -1.785 6.265 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.477 -2.813 9.052 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.525 -4.977 7.825 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.953 -3.988 7.437 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.604 -4.095 6.281 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.645 -3.888 8.353 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.580 -3.009 6.807 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.786 -2.114 8.331 1.00 0.00 H new ATOM 45 N GLU A 4 -2.823 -0.022 8.797 1.00 0.00 N ATOM 46 CA GLU A 4 -4.003 0.513 9.535 1.00 0.00 C ATOM 47 C GLU A 4 -4.887 1.326 8.587 1.00 0.00 C ATOM 48 O GLU A 4 -6.093 1.363 8.728 1.00 0.00 O ATOM 49 CB GLU A 4 -3.521 1.409 10.677 1.00 0.00 C ATOM 50 CG GLU A 4 -4.724 2.065 11.357 1.00 0.00 C ATOM 51 CD GLU A 4 -4.279 2.719 12.666 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.712 3.799 12.603 1.00 0.00 O ATOM 53 OE2 GLU A 4 -4.507 2.129 13.709 1.00 0.00 O ATOM 0 H GLU A 4 -1.952 0.487 8.947 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.582 -0.318 9.938 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.957 0.821 11.401 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.846 2.174 10.293 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.165 2.812 10.697 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.494 1.319 11.555 1.00 0.00 H new ATOM 60 N GLN A 5 -4.300 1.983 7.624 1.00 0.00 N ATOM 61 CA GLN A 5 -5.117 2.795 6.677 1.00 0.00 C ATOM 62 C GLN A 5 -5.206 2.081 5.325 1.00 0.00 C ATOM 63 O GLN A 5 -5.757 2.603 4.377 1.00 0.00 O ATOM 64 CB GLN A 5 -4.458 4.164 6.489 1.00 0.00 C ATOM 65 CG GLN A 5 -5.496 5.167 5.979 1.00 0.00 C ATOM 66 CD GLN A 5 -4.810 6.197 5.080 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.953 5.857 4.290 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.154 7.453 5.169 1.00 0.00 N ATOM 0 H GLN A 5 -3.295 1.993 7.452 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.121 2.922 7.081 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.037 4.509 7.433 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.633 4.088 5.781 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.278 4.648 5.425 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.979 5.666 6.819 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.874 7.739 5.833 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.703 8.149 4.575 1.00 0.00 H new ATOM 77 N CYS A 6 -4.672 0.892 5.226 1.00 0.00 N ATOM 78 CA CYS A 6 -4.732 0.160 3.928 1.00 0.00 C ATOM 79 C CYS A 6 -5.481 -1.164 4.112 1.00 0.00 C ATOM 80 O CYS A 6 -6.342 -1.507 3.326 1.00 0.00 O ATOM 81 CB CYS A 6 -3.315 -0.119 3.427 1.00 0.00 C ATOM 82 SG CYS A 6 -2.445 1.448 3.169 1.00 0.00 S ATOM 0 H CYS A 6 -4.200 0.399 5.984 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.260 0.773 3.197 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.776 -0.731 4.150 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.352 -0.684 2.496 1.00 0.00 H new ATOM 87 N CYS A 7 -5.161 -1.912 5.136 1.00 0.00 N ATOM 88 CA CYS A 7 -5.865 -3.210 5.355 1.00 0.00 C ATOM 89 C CYS A 7 -7.361 -3.012 5.115 1.00 0.00 C ATOM 90 O CYS A 7 -8.019 -3.831 4.504 1.00 0.00 O ATOM 91 CB CYS A 7 -5.635 -3.687 6.792 1.00 0.00 C ATOM 92 SG CYS A 7 -6.712 -5.103 7.137 1.00 0.00 S ATOM 0 H CYS A 7 -4.447 -1.682 5.827 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.476 -3.958 4.664 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.591 -3.968 6.931 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.843 -2.879 7.493 1.00 0.00 H new ATOM 97 N THR A 8 -7.900 -1.921 5.582 1.00 0.00 N ATOM 98 CA THR A 8 -9.349 -1.654 5.375 1.00 0.00 C ATOM 99 C THR A 8 -9.508 -0.442 4.456 1.00 0.00 C ATOM 100 O THR A 8 -8.546 0.216 4.111 1.00 0.00 O ATOM 101 CB THR A 8 -10.013 -1.362 6.724 1.00 0.00 C ATOM 102 OG1 THR A 8 -9.195 -0.471 7.468 1.00 0.00 O ATOM 103 CG2 THR A 8 -10.188 -2.666 7.502 1.00 0.00 C ATOM 0 H THR A 8 -7.397 -1.201 6.100 1.00 0.00 H new ATOM 0 HA THR A 8 -9.822 -2.525 4.921 1.00 0.00 H new ATOM 0 HB THR A 8 -10.990 -0.908 6.558 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.619 -0.281 8.331 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.661 -2.457 8.462 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.815 -3.350 6.930 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.213 -3.123 7.670 1.00 0.00 H new ATOM 111 N SER A 9 -10.711 -0.139 4.053 1.00 0.00 N ATOM 112 CA SER A 9 -10.920 1.033 3.157 1.00 0.00 C ATOM 113 C SER A 9 -10.016 0.903 1.929 1.00 0.00 C ATOM 114 O SER A 9 -9.273 -0.048 1.789 1.00 0.00 O ATOM 115 CB SER A 9 -10.576 2.318 3.910 1.00 0.00 C ATOM 116 OG SER A 9 -10.061 1.987 5.193 1.00 0.00 O ATOM 0 H SER A 9 -11.557 -0.651 4.305 1.00 0.00 H new ATOM 0 HA SER A 9 -11.962 1.067 2.839 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.842 2.896 3.349 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.464 2.942 4.012 1.00 0.00 H new ATOM 0 HG SER A 9 -9.838 2.809 5.678 1.00 0.00 H new ATOM 122 N ILE A 10 -10.075 1.852 1.036 1.00 0.00 N ATOM 123 CA ILE A 10 -9.223 1.784 -0.184 1.00 0.00 C ATOM 124 C ILE A 10 -7.939 2.587 0.033 1.00 0.00 C ATOM 125 O ILE A 10 -7.967 3.794 0.168 1.00 0.00 O ATOM 126 CB ILE A 10 -9.988 2.368 -1.372 1.00 0.00 C ATOM 127 CG1 ILE A 10 -11.461 1.971 -1.271 1.00 0.00 C ATOM 128 CG2 ILE A 10 -9.400 1.823 -2.674 1.00 0.00 C ATOM 129 CD1 ILE A 10 -11.597 0.461 -1.471 1.00 0.00 C ATOM 0 H ILE A 10 -10.677 2.673 1.099 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.968 0.743 -0.385 1.00 0.00 H new ATOM 0 HB ILE A 10 -9.903 3.455 -1.363 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -11.860 2.257 -0.298 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -12.044 2.502 -2.023 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -9.945 2.239 -3.521 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.349 2.105 -2.745 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -9.486 0.736 -2.685 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -12.647 0.178 -1.399 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.214 0.188 -2.454 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.027 -0.061 -0.702 1.00 0.00 H new ATOM 141 N CYS A 11 -6.811 1.931 0.057 1.00 0.00 N ATOM 142 CA CYS A 11 -5.530 2.664 0.255 1.00 0.00 C ATOM 143 C CYS A 11 -4.947 3.036 -1.107 1.00 0.00 C ATOM 144 O CYS A 11 -4.197 2.285 -1.698 1.00 0.00 O ATOM 145 CB CYS A 11 -4.535 1.775 1.003 1.00 0.00 C ATOM 146 SG CYS A 11 -3.852 2.684 2.412 1.00 0.00 S ATOM 0 H CYS A 11 -6.722 0.921 -0.052 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.717 3.566 0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.030 0.867 1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.733 1.466 0.333 1.00 0.00 H new ATOM 151 N SER A 12 -5.284 4.191 -1.616 1.00 0.00 N ATOM 152 CA SER A 12 -4.743 4.604 -2.941 1.00 0.00 C ATOM 153 C SER A 12 -3.225 4.412 -2.945 1.00 0.00 C ATOM 154 O SER A 12 -2.641 3.995 -1.963 1.00 0.00 O ATOM 155 CB SER A 12 -5.072 6.076 -3.191 1.00 0.00 C ATOM 156 OG SER A 12 -5.512 6.673 -1.978 1.00 0.00 O ATOM 0 H SER A 12 -5.909 4.864 -1.172 1.00 0.00 H new ATOM 0 HA SER A 12 -5.192 3.996 -3.726 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.193 6.598 -3.568 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.846 6.163 -3.954 1.00 0.00 H new ATOM 0 HG SER A 12 -5.722 7.617 -2.135 1.00 0.00 H new ATOM 162 N LEU A 13 -2.579 4.715 -4.035 1.00 0.00 N ATOM 163 CA LEU A 13 -1.099 4.552 -4.091 1.00 0.00 C ATOM 164 C LEU A 13 -0.421 5.749 -3.416 1.00 0.00 C ATOM 165 O LEU A 13 0.775 5.926 -3.515 1.00 0.00 O ATOM 166 CB LEU A 13 -0.647 4.464 -5.550 1.00 0.00 C ATOM 167 CG LEU A 13 -0.397 3.001 -5.921 1.00 0.00 C ATOM 168 CD1 LEU A 13 -1.314 2.604 -7.079 1.00 0.00 C ATOM 169 CD2 LEU A 13 1.063 2.823 -6.341 1.00 0.00 C ATOM 0 H LEU A 13 -3.010 5.068 -4.889 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.819 3.637 -3.569 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.408 4.891 -6.204 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.262 5.047 -5.696 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.606 2.367 -5.059 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.136 1.562 -7.343 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.354 2.730 -6.779 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.106 3.238 -7.941 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.241 1.781 -6.605 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.274 3.457 -7.202 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.716 3.105 -5.515 1.00 0.00 H new ATOM 181 N TYR A 14 -1.172 6.571 -2.728 1.00 0.00 N ATOM 182 CA TYR A 14 -0.557 7.749 -2.049 1.00 0.00 C ATOM 183 C TYR A 14 0.278 7.267 -0.861 1.00 0.00 C ATOM 184 O TYR A 14 1.490 7.351 -0.869 1.00 0.00 O ATOM 185 CB TYR A 14 -1.658 8.691 -1.552 1.00 0.00 C ATOM 186 CG TYR A 14 -1.298 10.115 -1.900 1.00 0.00 C ATOM 187 CD1 TYR A 14 -0.421 10.837 -1.081 1.00 0.00 C ATOM 188 CD2 TYR A 14 -1.841 10.715 -3.041 1.00 0.00 C ATOM 189 CE1 TYR A 14 -0.088 12.158 -1.403 1.00 0.00 C ATOM 190 CE2 TYR A 14 -1.509 12.036 -3.366 1.00 0.00 C ATOM 191 CZ TYR A 14 -0.632 12.758 -2.546 1.00 0.00 C ATOM 192 OH TYR A 14 -0.303 14.060 -2.865 1.00 0.00 O ATOM 0 H TYR A 14 -2.181 6.477 -2.608 1.00 0.00 H new ATOM 0 HA TYR A 14 0.081 8.283 -2.753 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.612 8.424 -2.007 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.779 8.589 -0.474 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.001 10.374 -0.200 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.518 10.158 -3.672 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.588 12.714 -0.771 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.928 12.498 -4.248 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.765 14.322 -3.688 1.00 0.00 H new ATOM 202 N GLN A 15 -0.358 6.753 0.158 1.00 0.00 N ATOM 203 CA GLN A 15 0.408 6.259 1.335 1.00 0.00 C ATOM 204 C GLN A 15 1.381 5.178 0.873 1.00 0.00 C ATOM 205 O GLN A 15 2.389 4.918 1.500 1.00 0.00 O ATOM 206 CB GLN A 15 -0.557 5.668 2.365 1.00 0.00 C ATOM 207 CG GLN A 15 -0.479 6.480 3.658 1.00 0.00 C ATOM 208 CD GLN A 15 -1.126 7.848 3.439 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.090 8.381 2.349 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.722 8.442 4.437 1.00 0.00 N ATOM 0 H GLN A 15 -1.371 6.655 0.225 1.00 0.00 H new ATOM 0 HA GLN A 15 0.957 7.084 1.789 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.575 5.681 1.975 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.304 4.626 2.561 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.987 5.950 4.464 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.561 6.602 3.962 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.752 7.994 5.353 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.158 9.354 4.301 1.00 0.00 H new ATOM 219 N LEU A 16 1.082 4.544 -0.227 1.00 0.00 N ATOM 220 CA LEU A 16 1.974 3.478 -0.748 1.00 0.00 C ATOM 221 C LEU A 16 3.218 4.113 -1.369 1.00 0.00 C ATOM 222 O LEU A 16 4.303 3.571 -1.307 1.00 0.00 O ATOM 223 CB LEU A 16 1.224 2.682 -1.814 1.00 0.00 C ATOM 224 CG LEU A 16 1.638 1.216 -1.751 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.837 0.514 -0.651 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.348 0.553 -3.100 1.00 0.00 C ATOM 0 H LEU A 16 0.250 4.723 -0.790 1.00 0.00 H new ATOM 0 HA LEU A 16 2.274 2.817 0.065 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.149 2.773 -1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.439 3.088 -2.802 1.00 0.00 H new ATOM 0 HG LEU A 16 2.703 1.140 -1.530 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.129 -0.535 -0.601 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.038 0.992 0.307 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.227 0.584 -0.875 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.642 -0.496 -3.061 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.282 0.623 -3.318 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.913 1.059 -3.883 1.00 0.00 H new ATOM 238 N GLU A 17 3.069 5.261 -1.971 1.00 0.00 N ATOM 239 CA GLU A 17 4.242 5.931 -2.600 1.00 0.00 C ATOM 240 C GLU A 17 4.948 6.808 -1.565 1.00 0.00 C ATOM 241 O GLU A 17 5.978 7.393 -1.833 1.00 0.00 O ATOM 242 CB GLU A 17 3.768 6.799 -3.767 1.00 0.00 C ATOM 243 CG GLU A 17 3.535 5.917 -4.994 1.00 0.00 C ATOM 244 CD GLU A 17 2.589 6.628 -5.965 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.595 7.846 -5.982 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.873 5.938 -6.674 1.00 0.00 O ATOM 0 H GLU A 17 2.186 5.764 -2.054 1.00 0.00 H new ATOM 0 HA GLU A 17 4.937 5.175 -2.967 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.848 7.318 -3.498 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.511 7.564 -3.991 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.484 5.703 -5.486 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.110 4.960 -4.691 1.00 0.00 H new ATOM 253 N ASN A 18 4.409 6.897 -0.378 1.00 0.00 N ATOM 254 CA ASN A 18 5.058 7.726 0.673 1.00 0.00 C ATOM 255 C ASN A 18 5.917 6.810 1.536 1.00 0.00 C ATOM 256 O ASN A 18 6.974 7.179 2.007 1.00 0.00 O ATOM 257 CB ASN A 18 3.982 8.389 1.537 1.00 0.00 C ATOM 258 CG ASN A 18 4.572 9.613 2.243 1.00 0.00 C ATOM 259 OD1 ASN A 18 5.672 10.031 1.940 1.00 0.00 O ATOM 260 ND2 ASN A 18 3.882 10.207 3.178 1.00 0.00 N ATOM 0 H ASN A 18 3.548 6.431 -0.093 1.00 0.00 H new ATOM 0 HA ASN A 18 5.674 8.502 0.219 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.136 8.687 0.917 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.604 7.679 2.273 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.266 11.023 3.655 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.959 9.856 3.432 1.00 0.00 H new ATOM 267 N TYR A 19 5.460 5.608 1.729 1.00 0.00 N ATOM 268 CA TYR A 19 6.223 4.632 2.546 1.00 0.00 C ATOM 269 C TYR A 19 7.579 4.371 1.888 1.00 0.00 C ATOM 270 O TYR A 19 8.592 4.264 2.551 1.00 0.00 O ATOM 271 CB TYR A 19 5.428 3.330 2.616 1.00 0.00 C ATOM 272 CG TYR A 19 4.066 3.602 3.212 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.898 4.648 4.128 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.971 2.810 2.847 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.637 4.898 4.679 1.00 0.00 C ATOM 276 CE2 TYR A 19 1.711 3.061 3.400 1.00 0.00 C ATOM 277 CZ TYR A 19 1.543 4.105 4.317 1.00 0.00 C ATOM 278 OH TYR A 19 0.300 4.351 4.862 1.00 0.00 O ATOM 0 H TYR A 19 4.580 5.257 1.351 1.00 0.00 H new ATOM 0 HA TYR A 19 6.382 5.025 3.550 1.00 0.00 H new ATOM 0 HB2 TYR A 19 5.322 2.903 1.619 1.00 0.00 H new ATOM 0 HB3 TYR A 19 5.962 2.598 3.222 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.742 5.261 4.409 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.099 2.005 2.138 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.508 5.705 5.385 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.867 2.449 3.119 1.00 0.00 H new ATOM 0 HH TYR A 19 0.386 4.998 5.593 1.00 0.00 H new ATOM 288 N CYS A 20 7.607 4.271 0.587 1.00 0.00 N ATOM 289 CA CYS A 20 8.899 4.021 -0.111 1.00 0.00 C ATOM 290 C CYS A 20 9.649 5.345 -0.272 1.00 0.00 C ATOM 291 O CYS A 20 9.053 6.393 -0.434 1.00 0.00 O ATOM 292 CB CYS A 20 8.626 3.412 -1.490 1.00 0.00 C ATOM 293 SG CYS A 20 10.139 3.446 -2.487 1.00 0.00 S ATOM 0 H CYS A 20 6.792 4.352 -0.021 1.00 0.00 H new ATOM 0 HA CYS A 20 9.504 3.328 0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.274 2.386 -1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.835 3.968 -1.993 1.00 0.00 H new ATOM 298 N ASN A 21 10.952 5.307 -0.228 1.00 0.00 N ATOM 299 CA ASN A 21 11.740 6.562 -0.378 1.00 0.00 C ATOM 300 C ASN A 21 11.609 7.076 -1.813 1.00 0.00 C ATOM 301 O ASN A 21 12.414 7.908 -2.198 1.00 0.00 O ATOM 302 CB ASN A 21 13.212 6.277 -0.072 1.00 0.00 C ATOM 303 CG ASN A 21 13.615 7.001 1.215 1.00 0.00 C ATOM 304 OD1 ASN A 21 14.373 7.949 1.179 1.00 0.00 O ATOM 305 ND2 ASN A 21 13.137 6.590 2.357 1.00 0.00 N ATOM 0 H ASN A 21 11.505 4.461 -0.095 1.00 0.00 H new ATOM 0 HA ASN A 21 11.363 7.315 0.314 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.371 5.204 0.037 1.00 0.00 H new ATOM 0 HB3 ASN A 21 13.838 6.610 -0.900 1.00 0.00 H new ATOM 0 HD21 ASN A 21 13.400 7.065 3.221 1.00 0.00 H new ATOM 0 HD22 ASN A 21 12.500 5.794 2.386 1.00 0.00 H new ATOM 377 N HIS B 5 -8.079 -3.546 -1.194 1.00 0.00 N ATOM 378 CA HIS B 5 -7.734 -3.739 0.244 1.00 0.00 C ATOM 379 C HIS B 5 -6.454 -4.570 0.357 1.00 0.00 C ATOM 380 O HIS B 5 -6.325 -5.615 -0.250 1.00 0.00 O ATOM 381 CB HIS B 5 -8.879 -4.466 0.951 1.00 0.00 C ATOM 382 CG HIS B 5 -9.104 -5.803 0.300 1.00 0.00 C ATOM 383 ND1 HIS B 5 -8.806 -6.995 0.939 1.00 0.00 N ATOM 384 CD2 HIS B 5 -9.598 -6.152 -0.934 1.00 0.00 C ATOM 385 CE1 HIS B 5 -9.118 -7.997 0.097 1.00 0.00 C ATOM 386 NE2 HIS B 5 -9.605 -7.539 -1.060 1.00 0.00 N ATOM 0 HA HIS B 5 -7.577 -2.767 0.712 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -8.642 -4.599 2.007 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -9.789 -3.868 0.901 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -9.930 -5.457 -1.691 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -8.990 -9.044 0.328 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -9.915 -8.087 -1.862 1.00 0.00 H new ATOM 394 N LEU B 6 -5.507 -4.115 1.133 1.00 0.00 N ATOM 395 CA LEU B 6 -4.236 -4.882 1.286 1.00 0.00 C ATOM 396 C LEU B 6 -4.027 -5.235 2.759 1.00 0.00 C ATOM 397 O LEU B 6 -3.555 -4.432 3.540 1.00 0.00 O ATOM 398 CB LEU B 6 -3.062 -4.030 0.796 1.00 0.00 C ATOM 399 CG LEU B 6 -3.443 -3.331 -0.508 1.00 0.00 C ATOM 400 CD1 LEU B 6 -2.245 -2.538 -1.033 1.00 0.00 C ATOM 401 CD2 LEU B 6 -3.854 -4.378 -1.547 1.00 0.00 C ATOM 0 H LEU B 6 -5.558 -3.247 1.667 1.00 0.00 H new ATOM 0 HA LEU B 6 -4.292 -5.797 0.697 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -2.796 -3.291 1.552 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.184 -4.658 0.641 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.276 -2.652 -0.325 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -2.518 -2.040 -1.963 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -1.951 -1.792 -0.295 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -1.412 -3.216 -1.216 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.126 -3.880 -2.478 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -3.021 -5.057 -1.729 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -4.708 -4.944 -1.175 1.00 0.00 H new ATOM 413 N CYS B 7 -4.369 -6.435 3.146 1.00 0.00 N ATOM 414 CA CYS B 7 -4.186 -6.841 4.569 1.00 0.00 C ATOM 415 C CYS B 7 -3.330 -8.107 4.629 1.00 0.00 C ATOM 416 O CYS B 7 -3.805 -9.202 4.404 1.00 0.00 O ATOM 417 CB CYS B 7 -5.553 -7.118 5.201 1.00 0.00 C ATOM 418 SG CYS B 7 -5.496 -6.706 6.962 1.00 0.00 S ATOM 0 H CYS B 7 -4.767 -7.151 2.538 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.690 -6.039 5.116 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -6.322 -6.528 4.703 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.821 -8.166 5.070 1.00 0.00 H new ATOM 423 N GLY B 8 -2.066 -7.966 4.929 1.00 0.00 N ATOM 424 CA GLY B 8 -1.179 -9.160 5.002 1.00 0.00 C ATOM 425 C GLY B 8 0.018 -8.965 4.072 1.00 0.00 C ATOM 426 O GLY B 8 0.705 -7.963 4.129 1.00 0.00 O ATOM 0 H GLY B 8 -1.611 -7.075 5.126 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.837 -9.310 6.026 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.732 -10.055 4.717 1.00 0.00 H new ATOM 430 N SER B 9 0.276 -9.912 3.212 1.00 0.00 N ATOM 431 CA SER B 9 1.430 -9.777 2.279 1.00 0.00 C ATOM 432 C SER B 9 1.032 -8.893 1.097 1.00 0.00 C ATOM 433 O SER B 9 1.846 -8.186 0.537 1.00 0.00 O ATOM 434 CB SER B 9 1.840 -11.159 1.769 1.00 0.00 C ATOM 435 OG SER B 9 2.996 -11.594 2.470 1.00 0.00 O ATOM 0 H SER B 9 -0.262 -10.773 3.115 1.00 0.00 H new ATOM 0 HA SER B 9 2.269 -9.322 2.805 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.025 -11.869 1.912 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.043 -11.119 0.699 1.00 0.00 H new ATOM 0 HG SER B 9 3.260 -12.480 2.147 1.00 0.00 H new ATOM 441 N GLU B 10 -0.214 -8.927 0.710 1.00 0.00 N ATOM 442 CA GLU B 10 -0.666 -8.094 -0.432 1.00 0.00 C ATOM 443 C GLU B 10 -0.184 -6.654 -0.237 1.00 0.00 C ATOM 444 O GLU B 10 0.314 -6.030 -1.153 1.00 0.00 O ATOM 445 CB GLU B 10 -2.196 -8.119 -0.506 1.00 0.00 C ATOM 446 CG GLU B 10 -2.796 -8.336 0.885 1.00 0.00 C ATOM 447 CD GLU B 10 -3.197 -9.805 1.043 1.00 0.00 C ATOM 448 OE1 GLU B 10 -2.518 -10.647 0.478 1.00 0.00 O ATOM 449 OE2 GLU B 10 -4.175 -10.062 1.725 1.00 0.00 O ATOM 0 H GLU B 10 -0.940 -9.500 1.140 1.00 0.00 H new ATOM 0 HA GLU B 10 -0.252 -8.490 -1.359 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -2.561 -7.181 -0.924 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -2.521 -8.914 -1.177 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -2.072 -8.061 1.652 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -3.666 -7.694 1.022 1.00 0.00 H new ATOM 456 N LEU B 11 -0.325 -6.124 0.947 1.00 0.00 N ATOM 457 CA LEU B 11 0.127 -4.725 1.195 1.00 0.00 C ATOM 458 C LEU B 11 1.633 -4.630 0.948 1.00 0.00 C ATOM 459 O LEU B 11 2.125 -3.653 0.419 1.00 0.00 O ATOM 460 CB LEU B 11 -0.184 -4.339 2.643 1.00 0.00 C ATOM 461 CG LEU B 11 0.499 -3.013 2.989 1.00 0.00 C ATOM 462 CD1 LEU B 11 0.252 -1.994 1.873 1.00 0.00 C ATOM 463 CD2 LEU B 11 -0.075 -2.480 4.303 1.00 0.00 C ATOM 0 H LEU B 11 -0.733 -6.598 1.753 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.394 -4.045 0.521 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.262 -4.249 2.781 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.160 -5.122 3.319 1.00 0.00 H new ATOM 0 HG LEU B 11 1.572 -3.174 3.094 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.740 -1.053 2.125 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.659 -2.375 0.936 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.820 -1.828 1.762 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.408 -1.536 4.554 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.148 -2.321 4.194 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.105 -3.203 5.099 1.00 0.00 H new ATOM 475 N VAL B 12 2.367 -5.642 1.319 1.00 0.00 N ATOM 476 CA VAL B 12 3.840 -5.615 1.099 1.00 0.00 C ATOM 477 C VAL B 12 4.128 -5.778 -0.398 1.00 0.00 C ATOM 478 O VAL B 12 5.187 -5.429 -0.879 1.00 0.00 O ATOM 479 CB VAL B 12 4.491 -6.745 1.927 1.00 0.00 C ATOM 480 CG1 VAL B 12 5.224 -7.755 1.032 1.00 0.00 C ATOM 481 CG2 VAL B 12 5.496 -6.127 2.899 1.00 0.00 C ATOM 0 H VAL B 12 2.010 -6.487 1.765 1.00 0.00 H new ATOM 0 HA VAL B 12 4.262 -4.664 1.424 1.00 0.00 H new ATOM 0 HB VAL B 12 3.702 -7.274 2.461 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.669 -8.534 1.651 1.00 0.00 H new ATOM 0 HG12 VAL B 12 4.516 -8.205 0.335 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.008 -7.244 0.473 1.00 0.00 H new ATOM 0 HG21 VAL B 12 5.963 -6.915 3.490 1.00 0.00 H new ATOM 0 HG22 VAL B 12 6.262 -5.592 2.338 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.981 -5.433 3.563 1.00 0.00 H new ATOM 491 N GLU B 13 3.194 -6.312 -1.135 1.00 0.00 N ATOM 492 CA GLU B 13 3.418 -6.501 -2.594 1.00 0.00 C ATOM 493 C GLU B 13 3.164 -5.182 -3.328 1.00 0.00 C ATOM 494 O GLU B 13 3.865 -4.835 -4.258 1.00 0.00 O ATOM 495 CB GLU B 13 2.463 -7.574 -3.118 1.00 0.00 C ATOM 496 CG GLU B 13 2.993 -8.960 -2.744 1.00 0.00 C ATOM 497 CD GLU B 13 3.691 -9.582 -3.953 1.00 0.00 C ATOM 498 OE1 GLU B 13 4.393 -8.861 -4.644 1.00 0.00 O ATOM 499 OE2 GLU B 13 3.511 -10.769 -4.171 1.00 0.00 O ATOM 0 H GLU B 13 2.287 -6.625 -0.790 1.00 0.00 H new ATOM 0 HA GLU B 13 4.447 -6.815 -2.767 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.469 -7.428 -2.696 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.365 -7.491 -4.200 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.689 -8.882 -1.909 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.173 -9.598 -2.416 1.00 0.00 H new ATOM 506 N ALA B 14 2.171 -4.442 -2.918 1.00 0.00 N ATOM 507 CA ALA B 14 1.884 -3.146 -3.594 1.00 0.00 C ATOM 508 C ALA B 14 3.090 -2.226 -3.433 1.00 0.00 C ATOM 509 O ALA B 14 3.558 -1.621 -4.377 1.00 0.00 O ATOM 510 CB ALA B 14 0.661 -2.490 -2.954 1.00 0.00 C ATOM 0 H ALA B 14 1.547 -4.678 -2.146 1.00 0.00 H new ATOM 0 HA ALA B 14 1.686 -3.322 -4.651 1.00 0.00 H new ATOM 0 HB1 ALA B 14 0.454 -1.542 -3.451 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -0.201 -3.149 -3.057 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.856 -2.310 -1.897 1.00 0.00 H new ATOM 516 N LEU B 15 3.598 -2.120 -2.238 1.00 0.00 N ATOM 517 CA LEU B 15 4.777 -1.246 -2.003 1.00 0.00 C ATOM 518 C LEU B 15 5.992 -1.841 -2.708 1.00 0.00 C ATOM 519 O LEU B 15 6.877 -1.134 -3.145 1.00 0.00 O ATOM 520 CB LEU B 15 5.029 -1.136 -0.500 1.00 0.00 C ATOM 521 CG LEU B 15 4.002 -0.173 0.091 1.00 0.00 C ATOM 522 CD1 LEU B 15 3.781 -0.480 1.571 1.00 0.00 C ATOM 523 CD2 LEU B 15 4.509 1.258 -0.067 1.00 0.00 C ATOM 0 H LEU B 15 3.245 -2.603 -1.412 1.00 0.00 H new ATOM 0 HA LEU B 15 4.592 -0.249 -2.403 1.00 0.00 H new ATOM 0 HB2 LEU B 15 4.946 -2.115 -0.029 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.040 -0.776 -0.310 1.00 0.00 H new ATOM 0 HG LEU B 15 3.055 -0.290 -0.436 1.00 0.00 H new ATOM 0 HD11 LEU B 15 3.047 0.214 1.981 1.00 0.00 H new ATOM 0 HD12 LEU B 15 3.416 -1.501 1.680 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.722 -0.372 2.110 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.780 1.951 0.353 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.458 1.368 0.458 1.00 0.00 H new ATOM 0 HD23 LEU B 15 4.652 1.479 -1.125 1.00 0.00 H new ATOM 535 N GLU B 16 6.032 -3.138 -2.845 1.00 0.00 N ATOM 536 CA GLU B 16 7.178 -3.768 -3.550 1.00 0.00 C ATOM 537 C GLU B 16 7.158 -3.297 -5.004 1.00 0.00 C ATOM 538 O GLU B 16 8.152 -3.344 -5.703 1.00 0.00 O ATOM 539 CB GLU B 16 7.037 -5.290 -3.501 1.00 0.00 C ATOM 540 CG GLU B 16 8.347 -5.941 -3.954 1.00 0.00 C ATOM 541 CD GLU B 16 8.049 -7.286 -4.616 1.00 0.00 C ATOM 542 OE1 GLU B 16 6.884 -7.642 -4.692 1.00 0.00 O ATOM 543 OE2 GLU B 16 8.990 -7.939 -5.036 1.00 0.00 O ATOM 0 H GLU B 16 5.323 -3.785 -2.500 1.00 0.00 H new ATOM 0 HA GLU B 16 8.117 -3.486 -3.074 1.00 0.00 H new ATOM 0 HB2 GLU B 16 6.791 -5.610 -2.489 1.00 0.00 H new ATOM 0 HB3 GLU B 16 6.218 -5.611 -4.145 1.00 0.00 H new ATOM 0 HG2 GLU B 16 8.867 -5.287 -4.654 1.00 0.00 H new ATOM 0 HG3 GLU B 16 9.009 -6.083 -3.100 1.00 0.00 H new ATOM 550 N LEU B 17 6.022 -2.837 -5.459 1.00 0.00 N ATOM 551 CA LEU B 17 5.912 -2.350 -6.863 1.00 0.00 C ATOM 552 C LEU B 17 6.359 -0.889 -6.930 1.00 0.00 C ATOM 553 O LEU B 17 7.128 -0.507 -7.791 1.00 0.00 O ATOM 554 CB LEU B 17 4.456 -2.461 -7.325 1.00 0.00 C ATOM 555 CG LEU B 17 4.412 -2.952 -8.773 1.00 0.00 C ATOM 556 CD1 LEU B 17 3.799 -4.354 -8.819 1.00 0.00 C ATOM 557 CD2 LEU B 17 3.556 -1.996 -9.606 1.00 0.00 C ATOM 0 H LEU B 17 5.162 -2.778 -4.914 1.00 0.00 H new ATOM 0 HA LEU B 17 6.547 -2.954 -7.511 1.00 0.00 H new ATOM 0 HB2 LEU B 17 3.911 -3.150 -6.680 1.00 0.00 H new ATOM 0 HB3 LEU B 17 3.964 -1.492 -7.244 1.00 0.00 H new ATOM 0 HG LEU B 17 5.424 -2.985 -9.177 1.00 0.00 H new ATOM 0 HD11 LEU B 17 3.768 -4.704 -9.851 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.405 -5.036 -8.223 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.787 -4.322 -8.416 1.00 0.00 H new ATOM 0 HD21 LEU B 17 3.523 -2.343 -10.639 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.545 -1.966 -9.201 1.00 0.00 H new ATOM 0 HD23 LEU B 17 3.990 -0.997 -9.573 1.00 0.00 H new ATOM 569 N VAL B 18 5.894 -0.066 -6.026 1.00 0.00 N ATOM 570 CA VAL B 18 6.312 1.367 -6.049 1.00 0.00 C ATOM 571 C VAL B 18 7.820 1.438 -5.853 1.00 0.00 C ATOM 572 O VAL B 18 8.549 1.918 -6.699 1.00 0.00 O ATOM 573 CB VAL B 18 5.649 2.150 -4.911 1.00 0.00 C ATOM 574 CG1 VAL B 18 5.448 3.604 -5.341 1.00 0.00 C ATOM 575 CG2 VAL B 18 4.296 1.542 -4.569 1.00 0.00 C ATOM 0 H VAL B 18 5.248 -0.321 -5.279 1.00 0.00 H new ATOM 0 HA VAL B 18 6.013 1.800 -7.004 1.00 0.00 H new ATOM 0 HB VAL B 18 6.294 2.106 -4.034 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.976 4.161 -4.531 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.414 4.051 -5.574 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.810 3.637 -6.224 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.837 2.109 -3.759 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.650 1.575 -5.446 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.431 0.507 -4.256 1.00 0.00 H new ATOM 585 N CYS B 19 8.291 0.969 -4.733 1.00 0.00 N ATOM 586 CA CYS B 19 9.747 1.013 -4.468 1.00 0.00 C ATOM 587 C CYS B 19 10.483 0.164 -5.507 1.00 0.00 C ATOM 588 O CYS B 19 11.055 0.677 -6.449 1.00 0.00 O ATOM 589 CB CYS B 19 10.029 0.468 -3.065 1.00 0.00 C ATOM 590 SG CYS B 19 11.020 1.663 -2.131 1.00 0.00 S ATOM 0 H CYS B 19 7.726 0.557 -3.990 1.00 0.00 H new ATOM 0 HA CYS B 19 10.096 2.044 -4.532 1.00 0.00 H new ATOM 0 HB2 CYS B 19 9.091 0.274 -2.545 1.00 0.00 H new ATOM 0 HB3 CYS B 19 10.558 -0.483 -3.134 1.00 0.00 H new ATOM 595 N GLY B 20 10.469 -1.130 -5.344 1.00 0.00 N ATOM 596 CA GLY B 20 11.165 -2.010 -6.324 1.00 0.00 C ATOM 597 C GLY B 20 12.268 -2.797 -5.613 1.00 0.00 C ATOM 598 O GLY B 20 12.022 -3.833 -5.025 1.00 0.00 O ATOM 0 H GLY B 20 10.006 -1.616 -4.576 1.00 0.00 H new ATOM 0 HA2 GLY B 20 10.453 -2.696 -6.782 1.00 0.00 H new ATOM 0 HA3 GLY B 20 11.592 -1.410 -7.128 1.00 0.00 H new ATOM 602 N GLU B 21 13.478 -2.317 -5.661 1.00 0.00 N ATOM 603 CA GLU B 21 14.594 -3.041 -4.988 1.00 0.00 C ATOM 604 C GLU B 21 15.169 -2.167 -3.872 1.00 0.00 C ATOM 605 O GLU B 21 15.912 -2.629 -3.029 1.00 0.00 O ATOM 606 CB GLU B 21 15.691 -3.349 -6.012 1.00 0.00 C ATOM 607 CG GLU B 21 16.165 -2.047 -6.659 1.00 0.00 C ATOM 608 CD GLU B 21 16.128 -2.190 -8.181 1.00 0.00 C ATOM 609 OE1 GLU B 21 15.092 -1.899 -8.758 1.00 0.00 O ATOM 610 OE2 GLU B 21 17.134 -2.589 -8.743 1.00 0.00 O ATOM 0 H GLU B 21 13.744 -1.455 -6.137 1.00 0.00 H new ATOM 0 HA GLU B 21 14.220 -3.973 -4.563 1.00 0.00 H new ATOM 0 HB2 GLU B 21 16.527 -3.851 -5.525 1.00 0.00 H new ATOM 0 HB3 GLU B 21 15.311 -4.029 -6.774 1.00 0.00 H new ATOM 0 HG2 GLU B 21 15.528 -1.220 -6.345 1.00 0.00 H new ATOM 0 HG3 GLU B 21 17.177 -1.812 -6.330 1.00 0.00 H new ATOM 617 N ARG B 22 14.832 -0.906 -3.860 1.00 0.00 N ATOM 618 CA ARG B 22 15.359 -0.002 -2.800 1.00 0.00 C ATOM 619 C ARG B 22 14.723 -0.365 -1.457 1.00 0.00 C ATOM 620 O ARG B 22 15.209 0.009 -0.408 1.00 0.00 O ATOM 621 CB ARG B 22 15.019 1.448 -3.149 1.00 0.00 C ATOM 622 CG ARG B 22 15.348 1.709 -4.620 1.00 0.00 C ATOM 623 CD ARG B 22 16.444 2.771 -4.715 1.00 0.00 C ATOM 624 NE ARG B 22 17.780 2.117 -4.606 1.00 0.00 N ATOM 625 CZ ARG B 22 18.859 2.767 -4.959 1.00 0.00 C ATOM 626 NH1 ARG B 22 18.772 3.993 -5.400 1.00 0.00 N ATOM 627 NH2 ARG B 22 20.024 2.188 -4.866 1.00 0.00 N ATOM 0 H ARG B 22 14.214 -0.463 -4.540 1.00 0.00 H new ATOM 0 HA ARG B 22 16.441 -0.115 -2.733 1.00 0.00 H new ATOM 0 HB2 ARG B 22 13.963 1.640 -2.962 1.00 0.00 H new ATOM 0 HB3 ARG B 22 15.584 2.129 -2.512 1.00 0.00 H new ATOM 0 HG2 ARG B 22 15.677 0.787 -5.099 1.00 0.00 H new ATOM 0 HG3 ARG B 22 14.456 2.043 -5.150 1.00 0.00 H new ATOM 0 HD2 ARG B 22 16.365 3.307 -5.661 1.00 0.00 H new ATOM 0 HD3 ARG B 22 16.322 3.507 -3.921 1.00 0.00 H new ATOM 0 HE ARG B 22 17.852 1.162 -4.256 1.00 0.00 H new ATOM 0 HH11 ARG B 22 17.861 4.446 -5.470 1.00 0.00 H new ATOM 0 HH12 ARG B 22 19.615 4.497 -5.674 1.00 0.00 H new ATOM 0 HH21 ARG B 22 20.092 1.231 -4.519 1.00 0.00 H new ATOM 0 HH22 ARG B 22 20.867 2.692 -5.140 1.00 0.00 H new ATOM 641 N GLY B 23 13.639 -1.091 -1.479 1.00 0.00 N ATOM 642 CA GLY B 23 12.974 -1.475 -0.202 1.00 0.00 C ATOM 643 C GLY B 23 12.251 -0.260 0.385 1.00 0.00 C ATOM 644 O GLY B 23 12.604 0.872 0.120 1.00 0.00 O ATOM 0 H GLY B 23 13.185 -1.435 -2.325 1.00 0.00 H new ATOM 0 HA2 GLY B 23 12.264 -2.283 -0.378 1.00 0.00 H new ATOM 0 HA3 GLY B 23 13.713 -1.849 0.507 1.00 0.00 H new ATOM 648 N PHE B 24 11.241 -0.484 1.181 1.00 0.00 N ATOM 649 CA PHE B 24 10.499 0.660 1.781 1.00 0.00 C ATOM 650 C PHE B 24 10.241 0.379 3.263 1.00 0.00 C ATOM 651 O PHE B 24 10.792 -0.540 3.837 1.00 0.00 O ATOM 652 CB PHE B 24 9.168 0.843 1.049 1.00 0.00 C ATOM 653 CG PHE B 24 8.552 -0.505 0.780 1.00 0.00 C ATOM 654 CD1 PHE B 24 9.014 -1.273 -0.292 1.00 0.00 C ATOM 655 CD2 PHE B 24 7.521 -0.985 1.594 1.00 0.00 C ATOM 656 CE1 PHE B 24 8.449 -2.526 -0.552 1.00 0.00 C ATOM 657 CE2 PHE B 24 6.953 -2.239 1.336 1.00 0.00 C ATOM 658 CZ PHE B 24 7.417 -3.009 0.263 1.00 0.00 C ATOM 0 H PHE B 24 10.898 -1.409 1.441 1.00 0.00 H new ATOM 0 HA PHE B 24 11.091 1.571 1.686 1.00 0.00 H new ATOM 0 HB2 PHE B 24 8.491 1.450 1.650 1.00 0.00 H new ATOM 0 HB3 PHE B 24 9.327 1.376 0.111 1.00 0.00 H new ATOM 0 HD1 PHE B 24 9.808 -0.899 -0.921 1.00 0.00 H new ATOM 0 HD2 PHE B 24 7.163 -0.389 2.421 1.00 0.00 H new ATOM 0 HE1 PHE B 24 8.808 -3.120 -1.380 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.158 -2.612 1.964 1.00 0.00 H new ATOM 0 HZ PHE B 24 6.979 -3.976 0.063 1.00 0.00 H new ATOM 668 N PHE B 25 9.409 1.166 3.891 1.00 0.00 N ATOM 669 CA PHE B 25 9.121 0.947 5.338 1.00 0.00 C ATOM 670 C PHE B 25 8.723 -0.512 5.573 1.00 0.00 C ATOM 671 O PHE B 25 9.459 -1.276 6.165 1.00 0.00 O ATOM 672 CB PHE B 25 7.976 1.862 5.776 1.00 0.00 C ATOM 673 CG PHE B 25 8.493 2.886 6.757 1.00 0.00 C ATOM 674 CD1 PHE B 25 9.140 4.037 6.292 1.00 0.00 C ATOM 675 CD2 PHE B 25 8.329 2.681 8.132 1.00 0.00 C ATOM 676 CE1 PHE B 25 9.619 4.986 7.203 1.00 0.00 C ATOM 677 CE2 PHE B 25 8.808 3.631 9.042 1.00 0.00 C ATOM 678 CZ PHE B 25 9.453 4.783 8.579 1.00 0.00 C ATOM 0 H PHE B 25 8.916 1.951 3.465 1.00 0.00 H new ATOM 0 HA PHE B 25 10.015 1.175 5.919 1.00 0.00 H new ATOM 0 HB2 PHE B 25 7.543 2.361 4.909 1.00 0.00 H new ATOM 0 HB3 PHE B 25 7.181 1.273 6.234 1.00 0.00 H new ATOM 0 HD1 PHE B 25 9.270 4.193 5.231 1.00 0.00 H new ATOM 0 HD2 PHE B 25 7.833 1.791 8.490 1.00 0.00 H new ATOM 0 HE1 PHE B 25 10.117 5.875 6.845 1.00 0.00 H new ATOM 0 HE2 PHE B 25 8.679 3.474 10.103 1.00 0.00 H new ATOM 0 HZ PHE B 25 9.823 5.515 9.282 1.00 0.00 H new ATOM 688 N TYR B 26 7.562 -0.903 5.122 1.00 0.00 N ATOM 689 CA TYR B 26 7.115 -2.311 5.329 1.00 0.00 C ATOM 690 C TYR B 26 7.978 -3.256 4.488 1.00 0.00 C ATOM 691 O TYR B 26 7.620 -3.625 3.388 1.00 0.00 O ATOM 692 CB TYR B 26 5.648 -2.450 4.908 1.00 0.00 C ATOM 693 CG TYR B 26 5.115 -3.810 5.310 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.919 -4.705 6.031 1.00 0.00 C ATOM 695 CD2 TYR B 26 3.809 -4.174 4.959 1.00 0.00 C ATOM 696 CE1 TYR B 26 5.418 -5.959 6.398 1.00 0.00 C ATOM 697 CE2 TYR B 26 3.309 -5.430 5.328 1.00 0.00 C ATOM 698 CZ TYR B 26 4.113 -6.322 6.047 1.00 0.00 C ATOM 699 OH TYR B 26 3.620 -7.558 6.410 1.00 0.00 O ATOM 0 H TYR B 26 6.903 -0.308 4.619 1.00 0.00 H new ATOM 0 HA TYR B 26 7.218 -2.569 6.383 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.052 -1.665 5.375 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.558 -2.320 3.830 1.00 0.00 H new ATOM 0 HD1 TYR B 26 6.926 -4.426 6.303 1.00 0.00 H new ATOM 0 HD2 TYR B 26 3.187 -3.487 4.404 1.00 0.00 H new ATOM 0 HE1 TYR B 26 6.039 -6.647 6.952 1.00 0.00 H new ATOM 0 HE2 TYR B 26 2.302 -5.710 5.057 1.00 0.00 H new ATOM 0 HH TYR B 26 2.699 -7.650 6.089 1.00 0.00 H new