USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 295 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 1 GLY N :NH3+ -139:sc= 0.0431 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.0062) USER MOD Single : A 8 THR OG1 : rot 49:sc= -0.128 USER MOD Single : A 9 SER OG : rot 180:sc= -0.15 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.393 X(o=-0.39,f=-0.071) USER MOD Single : A 18 ASN : amide:sc= -2.51! C(o=-2.5!,f=-2.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc=-0.00372 X(o=-0.0037,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -13! C(o=-13!,f=-12!) USER MOD Single : B 9 SER OG : rot 180:sc= -0.711 USER MOD Single : B 10 HIS : no HD1:sc= -0.913 K(o=-0.91,f=-3.4) USER MOD Single : B 16 TYR OH : rot 164:sc= -0.897 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.742 5.846 8.840 1.00 0.00 N ATOM 2 CA GLY A 1 -1.591 6.640 7.588 1.00 0.00 C ATOM 3 C GLY A 1 -2.887 6.570 6.779 1.00 0.00 C ATOM 4 O GLY A 1 -3.966 6.458 7.326 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.304 6.359 9.631 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.752 5.700 9.039 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.275 4.924 8.725 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.356 7.677 7.829 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.760 6.253 6.998 1.00 0.00 H new ATOM 10 N ILE A 2 -2.791 6.635 5.479 1.00 0.00 N ATOM 11 CA ILE A 2 -4.019 6.573 4.637 1.00 0.00 C ATOM 12 C ILE A 2 -4.703 5.218 4.831 1.00 0.00 C ATOM 13 O ILE A 2 -5.906 5.100 4.728 1.00 0.00 O ATOM 14 CB ILE A 2 -3.643 6.752 3.164 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.554 5.744 2.786 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.121 8.172 2.939 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.201 5.906 1.306 1.00 0.00 C ATOM 0 H ILE A 2 -1.916 6.728 4.964 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.701 7.370 4.933 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.524 6.585 2.544 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.668 5.901 3.402 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.900 4.729 2.979 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.853 8.299 1.890 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.896 8.891 3.206 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.241 8.339 3.561 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.426 5.189 1.036 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.088 5.727 0.699 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.837 6.918 1.127 1.00 0.00 H new ATOM 29 N VAL A 3 -3.944 4.194 5.103 1.00 0.00 N ATOM 30 CA VAL A 3 -4.537 2.851 5.297 1.00 0.00 C ATOM 31 C VAL A 3 -5.530 2.875 6.462 1.00 0.00 C ATOM 32 O VAL A 3 -6.627 2.364 6.365 1.00 0.00 O ATOM 33 CB VAL A 3 -3.404 1.866 5.588 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.958 1.991 7.047 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.893 0.452 5.324 1.00 0.00 C ATOM 0 H VAL A 3 -2.929 4.235 5.199 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.076 2.546 4.400 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.556 2.091 4.941 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.151 1.285 7.243 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.606 3.005 7.234 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.799 1.772 7.705 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.089 -0.255 5.530 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.743 0.234 5.971 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.198 0.361 4.282 1.00 0.00 H new ATOM 45 N GLU A 4 -5.151 3.459 7.560 1.00 0.00 N ATOM 46 CA GLU A 4 -6.071 3.510 8.731 1.00 0.00 C ATOM 47 C GLU A 4 -7.250 4.433 8.421 1.00 0.00 C ATOM 48 O GLU A 4 -8.372 4.176 8.811 1.00 0.00 O ATOM 49 CB GLU A 4 -5.316 4.044 9.950 1.00 0.00 C ATOM 50 CG GLU A 4 -5.291 2.975 11.045 1.00 0.00 C ATOM 51 CD GLU A 4 -6.467 3.191 11.998 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.550 3.480 11.515 1.00 0.00 O ATOM 53 OE2 GLU A 4 -6.265 3.066 13.195 1.00 0.00 O ATOM 0 H GLU A 4 -4.244 3.904 7.700 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.442 2.507 8.941 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.298 4.316 9.670 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.797 4.949 10.321 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.348 1.982 10.599 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.351 3.024 11.594 1.00 0.00 H new ATOM 60 N GLN A 5 -7.004 5.509 7.730 1.00 0.00 N ATOM 61 CA GLN A 5 -8.108 6.455 7.402 1.00 0.00 C ATOM 62 C GLN A 5 -8.890 5.956 6.186 1.00 0.00 C ATOM 63 O GLN A 5 -10.071 6.212 6.052 1.00 0.00 O ATOM 64 CB GLN A 5 -7.521 7.835 7.097 1.00 0.00 C ATOM 65 CG GLN A 5 -8.172 8.879 8.006 1.00 0.00 C ATOM 66 CD GLN A 5 -9.503 9.324 7.399 1.00 0.00 C ATOM 67 OE1 GLN A 5 -10.514 8.676 7.581 1.00 0.00 O ATOM 68 NE2 GLN A 5 -9.547 10.413 6.680 1.00 0.00 N ATOM 0 H GLN A 5 -6.085 5.776 7.377 1.00 0.00 H new ATOM 0 HA GLN A 5 -8.783 6.520 8.255 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.442 7.825 7.251 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.691 8.091 6.051 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.335 8.461 8.999 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.510 9.736 8.125 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.698 10.958 6.527 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.430 10.719 6.272 1.00 0.00 H new ATOM 77 N CYS A 6 -8.248 5.255 5.294 1.00 0.00 N ATOM 78 CA CYS A 6 -8.969 4.758 4.088 1.00 0.00 C ATOM 79 C CYS A 6 -9.030 3.231 4.104 1.00 0.00 C ATOM 80 O CYS A 6 -9.233 2.607 3.084 1.00 0.00 O ATOM 81 CB CYS A 6 -8.238 5.216 2.825 1.00 0.00 C ATOM 82 SG CYS A 6 -9.385 6.134 1.765 1.00 0.00 S ATOM 0 H CYS A 6 -7.260 5.005 5.346 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.982 5.160 4.095 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.389 5.845 3.091 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.841 4.354 2.289 1.00 0.00 H new ATOM 87 N CYS A 7 -8.857 2.621 5.245 1.00 0.00 N ATOM 88 CA CYS A 7 -8.912 1.131 5.297 1.00 0.00 C ATOM 89 C CYS A 7 -10.202 0.650 4.619 1.00 0.00 C ATOM 90 O CYS A 7 -10.280 0.592 3.409 1.00 0.00 O ATOM 91 CB CYS A 7 -8.881 0.659 6.752 1.00 0.00 C ATOM 92 SG CYS A 7 -9.123 -1.136 6.807 1.00 0.00 S ATOM 0 H CYS A 7 -8.681 3.084 6.137 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.050 0.716 4.775 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.928 0.923 7.211 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.661 1.160 7.325 1.00 0.00 H new ATOM 97 N THR A 8 -11.213 0.311 5.388 1.00 0.00 N ATOM 98 CA THR A 8 -12.502 -0.162 4.791 1.00 0.00 C ATOM 99 C THR A 8 -12.230 -0.941 3.502 1.00 0.00 C ATOM 100 O THR A 8 -12.672 -0.564 2.436 1.00 0.00 O ATOM 101 CB THR A 8 -13.388 1.046 4.476 1.00 0.00 C ATOM 102 OG1 THR A 8 -12.628 2.015 3.767 1.00 0.00 O ATOM 103 CG2 THR A 8 -13.906 1.655 5.780 1.00 0.00 C ATOM 0 H THR A 8 -11.198 0.343 6.407 1.00 0.00 H new ATOM 0 HA THR A 8 -13.006 -0.816 5.503 1.00 0.00 H new ATOM 0 HB THR A 8 -14.234 0.729 3.866 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.157 1.582 3.024 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.537 2.515 5.555 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.488 0.911 6.323 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.063 1.974 6.393 1.00 0.00 H new ATOM 111 N SER A 9 -11.491 -2.013 3.592 1.00 0.00 N ATOM 112 CA SER A 9 -11.172 -2.811 2.373 1.00 0.00 C ATOM 113 C SER A 9 -10.045 -2.115 1.596 1.00 0.00 C ATOM 114 O SER A 9 -8.988 -1.855 2.135 1.00 0.00 O ATOM 115 CB SER A 9 -12.416 -2.940 1.496 1.00 0.00 C ATOM 116 OG SER A 9 -13.544 -3.220 2.314 1.00 0.00 O ATOM 0 H SER A 9 -11.093 -2.372 4.460 1.00 0.00 H new ATOM 0 HA SER A 9 -10.847 -3.810 2.663 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.578 -2.018 0.938 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.277 -3.736 0.764 1.00 0.00 H new ATOM 0 HG SER A 9 -14.343 -3.301 1.753 1.00 0.00 H new ATOM 122 N ILE A 10 -10.247 -1.812 0.338 1.00 0.00 N ATOM 123 CA ILE A 10 -9.172 -1.143 -0.442 1.00 0.00 C ATOM 124 C ILE A 10 -9.623 0.255 -0.858 1.00 0.00 C ATOM 125 O ILE A 10 -10.654 0.432 -1.475 1.00 0.00 O ATOM 126 CB ILE A 10 -8.847 -1.998 -1.676 1.00 0.00 C ATOM 127 CG1 ILE A 10 -7.420 -1.693 -2.151 1.00 0.00 C ATOM 128 CG2 ILE A 10 -9.849 -1.710 -2.801 1.00 0.00 C ATOM 129 CD1 ILE A 10 -7.406 -0.415 -2.992 1.00 0.00 C ATOM 0 H ILE A 10 -11.107 -2.000 -0.177 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.276 -1.042 0.170 1.00 0.00 H new ATOM 0 HB ILE A 10 -8.920 -3.052 -1.408 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.759 -1.579 -1.292 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.038 -2.528 -2.738 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -9.607 -2.323 -3.669 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.857 -1.946 -2.460 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -9.796 -0.656 -3.074 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.388 -0.209 -3.323 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.051 -0.544 -3.861 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.768 0.420 -2.392 1.00 0.00 H new ATOM 141 N CYS A 11 -8.848 1.249 -0.526 1.00 0.00 N ATOM 142 CA CYS A 11 -9.219 2.637 -0.903 1.00 0.00 C ATOM 143 C CYS A 11 -8.441 3.020 -2.158 1.00 0.00 C ATOM 144 O CYS A 11 -7.228 3.024 -2.159 1.00 0.00 O ATOM 145 CB CYS A 11 -8.838 3.586 0.236 1.00 0.00 C ATOM 146 SG CYS A 11 -10.205 4.723 0.573 1.00 0.00 S ATOM 0 H CYS A 11 -7.973 1.158 -0.009 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.291 2.704 -1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.599 3.014 1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.943 4.148 -0.031 1.00 0.00 H new ATOM 151 N SER A 12 -9.140 3.347 -3.215 1.00 0.00 N ATOM 152 CA SER A 12 -8.474 3.739 -4.490 1.00 0.00 C ATOM 153 C SER A 12 -7.140 3.005 -4.650 1.00 0.00 C ATOM 154 O SER A 12 -6.125 3.438 -4.143 1.00 0.00 O ATOM 155 CB SER A 12 -8.225 5.247 -4.487 1.00 0.00 C ATOM 156 OG SER A 12 -9.388 5.916 -4.956 1.00 0.00 O ATOM 0 H SER A 12 -10.159 3.358 -3.247 1.00 0.00 H new ATOM 0 HA SER A 12 -9.124 3.469 -5.322 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.978 5.584 -3.480 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.372 5.488 -5.122 1.00 0.00 H new ATOM 0 HG SER A 12 -9.232 6.884 -4.954 1.00 0.00 H new ATOM 162 N LEU A 13 -7.117 1.914 -5.366 1.00 0.00 N ATOM 163 CA LEU A 13 -5.825 1.203 -5.552 1.00 0.00 C ATOM 164 C LEU A 13 -4.837 2.228 -6.076 1.00 0.00 C ATOM 165 O LEU A 13 -3.655 2.178 -5.802 1.00 0.00 O ATOM 166 CB LEU A 13 -5.991 0.067 -6.565 1.00 0.00 C ATOM 167 CG LEU A 13 -4.819 -0.907 -6.437 1.00 0.00 C ATOM 168 CD1 LEU A 13 -4.747 -1.435 -5.003 1.00 0.00 C ATOM 169 CD2 LEU A 13 -5.022 -2.079 -7.400 1.00 0.00 C ATOM 0 H LEU A 13 -7.925 1.491 -5.823 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.479 0.766 -4.616 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.932 -0.455 -6.391 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.033 0.471 -7.577 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.891 -0.391 -6.682 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.912 -2.129 -4.912 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.603 -0.602 -4.315 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.675 -1.951 -4.758 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.187 -2.773 -7.309 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.951 -2.594 -7.155 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.073 -1.705 -8.423 1.00 0.00 H new ATOM 181 N TYR A 14 -5.335 3.186 -6.799 1.00 0.00 N ATOM 182 CA TYR A 14 -4.453 4.261 -7.317 1.00 0.00 C ATOM 183 C TYR A 14 -3.940 5.053 -6.119 1.00 0.00 C ATOM 184 O TYR A 14 -2.820 5.525 -6.101 1.00 0.00 O ATOM 185 CB TYR A 14 -5.247 5.184 -8.246 1.00 0.00 C ATOM 186 CG TYR A 14 -6.256 4.372 -9.023 1.00 0.00 C ATOM 187 CD1 TYR A 14 -5.881 3.151 -9.594 1.00 0.00 C ATOM 188 CD2 TYR A 14 -7.566 4.842 -9.172 1.00 0.00 C ATOM 189 CE1 TYR A 14 -6.816 2.399 -10.315 1.00 0.00 C ATOM 190 CE2 TYR A 14 -8.501 4.090 -9.893 1.00 0.00 C ATOM 191 CZ TYR A 14 -8.126 2.869 -10.464 1.00 0.00 C ATOM 192 OH TYR A 14 -9.048 2.127 -11.175 1.00 0.00 O ATOM 0 H TYR A 14 -6.319 3.271 -7.054 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.623 3.836 -7.881 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.754 5.954 -7.664 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.571 5.696 -8.931 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.870 2.789 -9.479 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.855 5.784 -8.731 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.527 1.457 -10.756 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.512 4.452 -10.008 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.909 2.595 -11.182 1.00 0.00 H new ATOM 202 N GLN A 15 -4.752 5.181 -5.102 1.00 0.00 N ATOM 203 CA GLN A 15 -4.312 5.917 -3.888 1.00 0.00 C ATOM 204 C GLN A 15 -3.191 5.118 -3.224 1.00 0.00 C ATOM 205 O GLN A 15 -2.165 5.655 -2.857 1.00 0.00 O ATOM 206 CB GLN A 15 -5.487 6.063 -2.919 1.00 0.00 C ATOM 207 CG GLN A 15 -6.191 7.398 -3.171 1.00 0.00 C ATOM 208 CD GLN A 15 -6.827 7.894 -1.871 1.00 0.00 C ATOM 209 OE1 GLN A 15 -7.993 8.236 -1.844 1.00 0.00 O ATOM 210 NE2 GLN A 15 -6.106 7.947 -0.785 1.00 0.00 N ATOM 0 H GLN A 15 -5.700 4.806 -5.063 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.956 6.911 -4.158 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.188 5.239 -3.053 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.132 6.015 -1.890 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.477 8.133 -3.542 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.955 7.279 -3.939 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.128 7.660 -0.808 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.521 8.275 0.087 1.00 0.00 H new ATOM 219 N LEU A 16 -3.369 3.829 -3.092 1.00 0.00 N ATOM 220 CA LEU A 16 -2.302 2.995 -2.481 1.00 0.00 C ATOM 221 C LEU A 16 -1.140 2.930 -3.465 1.00 0.00 C ATOM 222 O LEU A 16 0.011 3.067 -3.098 1.00 0.00 O ATOM 223 CB LEU A 16 -2.836 1.587 -2.214 1.00 0.00 C ATOM 224 CG LEU A 16 -3.381 1.515 -0.788 1.00 0.00 C ATOM 225 CD1 LEU A 16 -4.907 1.612 -0.819 1.00 0.00 C ATOM 226 CD2 LEU A 16 -2.967 0.186 -0.152 1.00 0.00 C ATOM 0 H LEU A 16 -4.206 3.323 -3.381 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.975 3.426 -1.535 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.622 1.342 -2.929 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.042 0.853 -2.350 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.977 2.341 -0.202 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.296 1.561 0.198 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.202 2.558 -1.273 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.312 0.787 -1.404 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.355 0.133 0.865 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.371 -0.639 -0.738 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.879 0.117 -0.130 1.00 0.00 H new ATOM 238 N GLU A 17 -1.437 2.739 -4.722 1.00 0.00 N ATOM 239 CA GLU A 17 -0.354 2.686 -5.738 1.00 0.00 C ATOM 240 C GLU A 17 0.368 4.033 -5.757 1.00 0.00 C ATOM 241 O GLU A 17 1.565 4.102 -5.919 1.00 0.00 O ATOM 242 CB GLU A 17 -0.949 2.401 -7.119 1.00 0.00 C ATOM 243 CG GLU A 17 -0.092 1.356 -7.837 1.00 0.00 C ATOM 244 CD GLU A 17 -0.512 1.271 -9.305 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.690 1.436 -9.575 1.00 0.00 O ATOM 246 OE2 GLU A 17 0.353 1.042 -10.135 1.00 0.00 O ATOM 0 H GLU A 17 -2.382 2.618 -5.086 1.00 0.00 H new ATOM 0 HA GLU A 17 0.348 1.891 -5.487 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.973 2.041 -7.019 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.990 3.319 -7.706 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.962 1.623 -7.765 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.208 0.384 -7.358 1.00 0.00 H new ATOM 253 N ASN A 18 -0.356 5.105 -5.587 1.00 0.00 N ATOM 254 CA ASN A 18 0.286 6.453 -5.585 1.00 0.00 C ATOM 255 C ASN A 18 0.915 6.717 -4.211 1.00 0.00 C ATOM 256 O ASN A 18 1.765 7.572 -4.058 1.00 0.00 O ATOM 257 CB ASN A 18 -0.771 7.521 -5.875 1.00 0.00 C ATOM 258 CG ASN A 18 -1.276 7.363 -7.310 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.525 7.008 -8.196 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.529 7.614 -7.578 1.00 0.00 N ATOM 0 H ASN A 18 -1.367 5.107 -5.449 1.00 0.00 H new ATOM 0 HA ASN A 18 1.059 6.489 -6.352 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.600 7.427 -5.174 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.347 8.515 -5.735 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.877 7.512 -8.531 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.160 7.912 -6.834 1.00 0.00 H new ATOM 267 N TYR A 19 0.490 5.995 -3.208 1.00 0.00 N ATOM 268 CA TYR A 19 1.038 6.198 -1.832 1.00 0.00 C ATOM 269 C TYR A 19 2.570 6.196 -1.847 1.00 0.00 C ATOM 270 O TYR A 19 3.191 6.656 -0.911 1.00 0.00 O ATOM 271 CB TYR A 19 0.552 5.069 -0.923 1.00 0.00 C ATOM 272 CG TYR A 19 1.014 5.329 0.491 1.00 0.00 C ATOM 273 CD1 TYR A 19 0.765 6.569 1.090 1.00 0.00 C ATOM 274 CD2 TYR A 19 1.692 4.331 1.202 1.00 0.00 C ATOM 275 CE1 TYR A 19 1.193 6.812 2.401 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.120 4.574 2.513 1.00 0.00 C ATOM 277 CZ TYR A 19 1.870 5.814 3.112 1.00 0.00 C ATOM 278 OH TYR A 19 2.292 6.054 4.404 1.00 0.00 O ATOM 0 H TYR A 19 -0.220 5.266 -3.283 1.00 0.00 H new ATOM 0 HA TYR A 19 0.690 7.163 -1.462 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.536 5.004 -0.956 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.940 4.113 -1.274 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.243 7.339 0.541 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.885 3.374 0.739 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.001 7.769 2.863 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.643 3.805 3.062 1.00 0.00 H new ATOM 0 HH TYR A 19 2.744 5.258 4.754 1.00 0.00 H new ATOM 288 N CYS A 20 3.169 5.666 -2.890 1.00 0.00 N ATOM 289 CA CYS A 20 4.671 5.603 -2.991 1.00 0.00 C ATOM 290 C CYS A 20 5.333 6.629 -2.065 1.00 0.00 C ATOM 291 O CYS A 20 4.928 7.772 -1.997 1.00 0.00 O ATOM 292 CB CYS A 20 5.101 5.902 -4.428 1.00 0.00 C ATOM 293 SG CYS A 20 4.139 4.891 -5.575 1.00 0.00 S ATOM 0 H CYS A 20 2.676 5.268 -3.689 1.00 0.00 H new ATOM 0 HA CYS A 20 4.984 4.602 -2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.954 6.959 -4.649 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.164 5.695 -4.550 1.00 0.00 H new ATOM 298 N ASN A 21 6.351 6.228 -1.354 1.00 0.00 N ATOM 299 CA ASN A 21 7.040 7.177 -0.436 1.00 0.00 C ATOM 300 C ASN A 21 7.987 8.069 -1.241 1.00 0.00 C ATOM 301 O ASN A 21 7.762 9.268 -1.266 1.00 0.00 O ATOM 302 CB ASN A 21 7.842 6.390 0.603 1.00 0.00 C ATOM 303 CG ASN A 21 8.671 7.357 1.450 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.155 7.992 2.348 1.00 0.00 O ATOM 305 ND2 ASN A 21 9.944 7.497 1.200 1.00 0.00 N ATOM 306 OXT ASN A 21 8.922 7.538 -1.818 1.00 0.00 O ATOM 0 H ASN A 21 6.735 5.283 -1.370 1.00 0.00 H new ATOM 0 HA ASN A 21 6.299 7.796 0.069 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.168 5.818 1.241 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.496 5.673 0.106 1.00 0.00 H new ATOM 0 HD21 ASN A 21 10.506 8.140 1.759 1.00 0.00 H new ATOM 0 HD22 ASN A 21 10.377 6.964 0.446 1.00 0.00 H new ATOM 383 N HIS B 5 -9.546 -6.324 -0.864 1.00 0.00 N ATOM 384 CA HIS B 5 -9.101 -7.356 0.118 1.00 0.00 C ATOM 385 C HIS B 5 -9.785 -7.106 1.468 1.00 0.00 C ATOM 386 O HIS B 5 -10.724 -6.341 1.564 1.00 0.00 O ATOM 387 CB HIS B 5 -7.582 -7.282 0.287 1.00 0.00 C ATOM 388 CG HIS B 5 -7.158 -5.843 0.285 1.00 0.00 C ATOM 389 ND1 HIS B 5 -8.052 -4.819 0.539 1.00 0.00 N ATOM 390 CD2 HIS B 5 -5.948 -5.239 0.051 1.00 0.00 C ATOM 391 CE1 HIS B 5 -7.378 -3.663 0.452 1.00 0.00 C ATOM 392 NE2 HIS B 5 -6.090 -3.859 0.157 1.00 0.00 N ATOM 0 HA HIS B 5 -9.374 -8.346 -0.247 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -7.284 -7.761 1.220 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -7.087 -7.821 -0.521 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -9.044 -4.924 0.753 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -5.028 -5.755 -0.180 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -7.823 -2.690 0.602 1.00 0.00 H new ATOM 400 N LEU B 6 -9.327 -7.749 2.509 1.00 0.00 N ATOM 401 CA LEU B 6 -9.956 -7.553 3.848 1.00 0.00 C ATOM 402 C LEU B 6 -9.423 -6.269 4.492 1.00 0.00 C ATOM 403 O LEU B 6 -9.906 -5.833 5.518 1.00 0.00 O ATOM 404 CB LEU B 6 -9.625 -8.748 4.744 1.00 0.00 C ATOM 405 CG LEU B 6 -10.002 -10.044 4.025 1.00 0.00 C ATOM 406 CD1 LEU B 6 -8.801 -10.554 3.226 1.00 0.00 C ATOM 407 CD2 LEU B 6 -10.410 -11.098 5.057 1.00 0.00 C ATOM 0 H LEU B 6 -8.544 -8.402 2.490 1.00 0.00 H new ATOM 0 HA LEU B 6 -11.036 -7.471 3.729 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -8.563 -8.750 4.987 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -10.168 -8.671 5.686 1.00 0.00 H new ATOM 0 HG LEU B 6 -10.835 -9.854 3.348 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -9.070 -11.478 2.714 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -8.508 -9.804 2.491 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -7.968 -10.744 3.903 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -10.679 -12.022 4.546 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -9.576 -11.287 5.733 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -11.266 -10.737 5.628 1.00 0.00 H new ATOM 419 N CYS B 7 -8.436 -5.659 3.897 1.00 0.00 N ATOM 420 CA CYS B 7 -7.876 -4.404 4.470 1.00 0.00 C ATOM 421 C CYS B 7 -6.996 -4.725 5.679 1.00 0.00 C ATOM 422 O CYS B 7 -5.858 -4.310 5.750 1.00 0.00 O ATOM 423 CB CYS B 7 -9.021 -3.496 4.904 1.00 0.00 C ATOM 424 SG CYS B 7 -8.426 -1.790 5.025 1.00 0.00 S ATOM 0 H CYS B 7 -7.992 -5.977 3.036 1.00 0.00 H new ATOM 0 HA CYS B 7 -7.271 -3.903 3.714 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -9.840 -3.557 4.187 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -9.415 -3.824 5.866 1.00 0.00 H new ATOM 429 N GLY B 8 -7.515 -5.455 6.631 1.00 0.00 N ATOM 430 CA GLY B 8 -6.705 -5.797 7.838 1.00 0.00 C ATOM 431 C GLY B 8 -5.319 -6.276 7.404 1.00 0.00 C ATOM 432 O GLY B 8 -5.110 -7.447 7.157 1.00 0.00 O ATOM 0 H GLY B 8 -8.464 -5.829 6.625 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.614 -4.926 8.486 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.205 -6.574 8.416 1.00 0.00 H new ATOM 436 N SER B 9 -4.376 -5.374 7.300 1.00 0.00 N ATOM 437 CA SER B 9 -2.997 -5.757 6.873 1.00 0.00 C ATOM 438 C SER B 9 -2.927 -5.857 5.343 1.00 0.00 C ATOM 439 O SER B 9 -1.889 -5.645 4.749 1.00 0.00 O ATOM 440 CB SER B 9 -2.617 -7.104 7.492 1.00 0.00 C ATOM 441 OG SER B 9 -3.144 -7.180 8.810 1.00 0.00 O ATOM 0 H SER B 9 -4.504 -4.381 7.494 1.00 0.00 H new ATOM 0 HA SER B 9 -2.298 -4.992 7.213 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.008 -7.920 6.884 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.533 -7.214 7.514 1.00 0.00 H new ATOM 0 HG SER B 9 -2.904 -8.042 9.209 1.00 0.00 H new ATOM 447 N HIS B 10 -4.017 -6.183 4.697 1.00 0.00 N ATOM 448 CA HIS B 10 -4.001 -6.299 3.214 1.00 0.00 C ATOM 449 C HIS B 10 -3.849 -4.914 2.581 1.00 0.00 C ATOM 450 O HIS B 10 -3.061 -4.722 1.675 1.00 0.00 O ATOM 451 CB HIS B 10 -5.310 -6.932 2.739 1.00 0.00 C ATOM 452 CG HIS B 10 -5.335 -8.386 3.122 1.00 0.00 C ATOM 453 ND1 HIS B 10 -5.083 -8.814 4.415 1.00 0.00 N ATOM 454 CD2 HIS B 10 -5.583 -9.522 2.392 1.00 0.00 C ATOM 455 CE1 HIS B 10 -5.183 -10.156 4.424 1.00 0.00 C ATOM 456 NE2 HIS B 10 -5.486 -10.639 3.216 1.00 0.00 N ATOM 0 H HIS B 10 -4.918 -6.374 5.136 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.159 -6.923 2.915 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -6.159 -6.414 3.184 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -5.405 -6.829 1.658 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -5.818 -9.545 1.338 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -5.036 -10.768 5.301 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -5.618 -11.616 2.954 1.00 0.00 H new ATOM 464 N LEU B 11 -4.599 -3.947 3.038 1.00 0.00 N ATOM 465 CA LEU B 11 -4.490 -2.585 2.443 1.00 0.00 C ATOM 466 C LEU B 11 -3.057 -2.076 2.592 1.00 0.00 C ATOM 467 O LEU B 11 -2.467 -1.577 1.655 1.00 0.00 O ATOM 468 CB LEU B 11 -5.444 -1.626 3.157 1.00 0.00 C ATOM 469 CG LEU B 11 -5.376 -0.255 2.482 1.00 0.00 C ATOM 470 CD1 LEU B 11 -5.927 -0.361 1.060 1.00 0.00 C ATOM 471 CD2 LEU B 11 -6.210 0.752 3.276 1.00 0.00 C ATOM 0 H LEU B 11 -5.278 -4.041 3.793 1.00 0.00 H new ATOM 0 HA LEU B 11 -4.754 -2.636 1.387 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -6.462 -2.013 3.120 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -5.173 -1.541 4.209 1.00 0.00 H new ATOM 0 HG LEU B 11 -4.339 0.080 2.449 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -5.879 0.615 0.578 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -5.332 -1.076 0.492 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -6.963 -0.698 1.095 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -6.160 1.728 2.793 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -7.247 0.418 3.312 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.819 0.829 4.290 1.00 0.00 H new ATOM 483 N VAL B 12 -2.486 -2.204 3.757 1.00 0.00 N ATOM 484 CA VAL B 12 -1.088 -1.730 3.946 1.00 0.00 C ATOM 485 C VAL B 12 -0.154 -2.633 3.149 1.00 0.00 C ATOM 486 O VAL B 12 0.693 -2.169 2.413 1.00 0.00 O ATOM 487 CB VAL B 12 -0.720 -1.780 5.430 1.00 0.00 C ATOM 488 CG1 VAL B 12 -0.908 -3.203 5.957 1.00 0.00 C ATOM 489 CG2 VAL B 12 0.741 -1.360 5.606 1.00 0.00 C ATOM 0 H VAL B 12 -2.924 -2.614 4.582 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.994 -0.702 3.597 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.365 -1.100 5.987 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.645 -3.237 7.014 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.948 -3.503 5.832 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.264 -3.885 5.401 1.00 0.00 H new ATOM 0 HG21 VAL B 12 1.005 -1.395 6.663 1.00 0.00 H new ATOM 0 HG22 VAL B 12 1.385 -2.040 5.049 1.00 0.00 H new ATOM 0 HG23 VAL B 12 0.875 -0.345 5.232 1.00 0.00 H new ATOM 499 N GLU B 13 -0.314 -3.920 3.264 1.00 0.00 N ATOM 500 CA GLU B 13 0.556 -4.832 2.481 1.00 0.00 C ATOM 501 C GLU B 13 0.444 -4.432 1.013 1.00 0.00 C ATOM 502 O GLU B 13 1.372 -4.575 0.242 1.00 0.00 O ATOM 503 CB GLU B 13 0.088 -6.278 2.660 1.00 0.00 C ATOM 504 CG GLU B 13 0.959 -6.971 3.710 1.00 0.00 C ATOM 505 CD GLU B 13 2.078 -7.748 3.013 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.127 -7.712 1.794 1.00 0.00 O ATOM 507 OE2 GLU B 13 2.867 -8.365 3.709 1.00 0.00 O ATOM 0 H GLU B 13 -1.004 -4.375 3.861 1.00 0.00 H new ATOM 0 HA GLU B 13 1.589 -4.759 2.821 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.957 -6.297 2.969 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.150 -6.811 1.711 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.384 -6.233 4.390 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.352 -7.648 4.312 1.00 0.00 H new ATOM 514 N ALA B 14 -0.694 -3.917 0.628 1.00 0.00 N ATOM 515 CA ALA B 14 -0.879 -3.487 -0.781 1.00 0.00 C ATOM 516 C ALA B 14 -0.007 -2.263 -1.044 1.00 0.00 C ATOM 517 O ALA B 14 0.700 -2.191 -2.025 1.00 0.00 O ATOM 518 CB ALA B 14 -2.349 -3.132 -1.020 1.00 0.00 C ATOM 0 H ALA B 14 -1.503 -3.777 1.233 1.00 0.00 H new ATOM 0 HA ALA B 14 -0.593 -4.295 -1.454 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.484 -2.816 -2.055 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -2.971 -4.005 -0.823 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.641 -2.321 -0.353 1.00 0.00 H new ATOM 524 N LEU B 15 -0.045 -1.304 -0.163 1.00 0.00 N ATOM 525 CA LEU B 15 0.789 -0.085 -0.353 1.00 0.00 C ATOM 526 C LEU B 15 2.256 -0.503 -0.450 1.00 0.00 C ATOM 527 O LEU B 15 3.030 0.065 -1.195 1.00 0.00 O ATOM 528 CB LEU B 15 0.565 0.876 0.832 1.00 0.00 C ATOM 529 CG LEU B 15 1.599 0.629 1.938 1.00 0.00 C ATOM 530 CD1 LEU B 15 2.901 1.354 1.591 1.00 0.00 C ATOM 531 CD2 LEU B 15 1.060 1.162 3.268 1.00 0.00 C ATOM 0 H LEU B 15 -0.618 -1.311 0.681 1.00 0.00 H new ATOM 0 HA LEU B 15 0.508 0.432 -1.271 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.634 1.908 0.487 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.440 0.740 1.231 1.00 0.00 H new ATOM 0 HG LEU B 15 1.790 -0.441 2.024 1.00 0.00 H new ATOM 0 HD11 LEU B 15 3.636 1.179 2.377 1.00 0.00 H new ATOM 0 HD12 LEU B 15 3.286 0.977 0.644 1.00 0.00 H new ATOM 0 HD13 LEU B 15 2.710 2.424 1.505 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.794 0.987 4.054 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.870 2.232 3.181 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.132 0.647 3.517 1.00 0.00 H new ATOM 543 N TYR B 16 2.641 -1.501 0.287 1.00 0.00 N ATOM 544 CA TYR B 16 4.049 -1.962 0.214 1.00 0.00 C ATOM 545 C TYR B 16 4.279 -2.586 -1.159 1.00 0.00 C ATOM 546 O TYR B 16 5.214 -2.255 -1.861 1.00 0.00 O ATOM 547 CB TYR B 16 4.301 -3.008 1.303 1.00 0.00 C ATOM 548 CG TYR B 16 5.774 -3.053 1.634 1.00 0.00 C ATOM 549 CD1 TYR B 16 6.320 -2.121 2.524 1.00 0.00 C ATOM 550 CD2 TYR B 16 6.592 -4.029 1.053 1.00 0.00 C ATOM 551 CE1 TYR B 16 7.685 -2.165 2.833 1.00 0.00 C ATOM 552 CE2 TYR B 16 7.957 -4.073 1.362 1.00 0.00 C ATOM 553 CZ TYR B 16 8.503 -3.141 2.252 1.00 0.00 C ATOM 554 OH TYR B 16 9.848 -3.185 2.558 1.00 0.00 O ATOM 0 H TYR B 16 2.044 -2.016 0.935 1.00 0.00 H new ATOM 0 HA TYR B 16 4.729 -1.123 0.364 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.725 -2.764 2.196 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.964 -3.988 0.965 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.689 -1.368 2.972 1.00 0.00 H new ATOM 0 HD2 TYR B 16 6.170 -4.748 0.366 1.00 0.00 H new ATOM 0 HE1 TYR B 16 8.107 -1.446 3.520 1.00 0.00 H new ATOM 0 HE2 TYR B 16 8.588 -4.826 0.914 1.00 0.00 H new ATOM 0 HH TYR B 16 10.217 -4.051 2.287 1.00 0.00 H new ATOM 564 N LEU B 17 3.425 -3.491 -1.543 1.00 0.00 N ATOM 565 CA LEU B 17 3.574 -4.152 -2.869 1.00 0.00 C ATOM 566 C LEU B 17 3.260 -3.179 -4.008 1.00 0.00 C ATOM 567 O LEU B 17 3.934 -3.168 -5.020 1.00 0.00 O ATOM 568 CB LEU B 17 2.639 -5.360 -2.952 1.00 0.00 C ATOM 569 CG LEU B 17 3.333 -6.496 -3.706 1.00 0.00 C ATOM 570 CD1 LEU B 17 3.971 -5.950 -4.986 1.00 0.00 C ATOM 571 CD2 LEU B 17 4.419 -7.108 -2.818 1.00 0.00 C ATOM 0 H LEU B 17 2.625 -3.804 -0.993 1.00 0.00 H new ATOM 0 HA LEU B 17 4.608 -4.479 -2.973 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.365 -5.690 -1.950 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.715 -5.083 -3.461 1.00 0.00 H new ATOM 0 HG LEU B 17 2.599 -7.259 -3.965 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.465 -6.761 -5.521 1.00 0.00 H new ATOM 0 HD12 LEU B 17 3.199 -5.514 -5.620 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.704 -5.185 -4.730 1.00 0.00 H new ATOM 0 HD21 LEU B 17 4.914 -7.918 -3.354 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.151 -6.343 -2.559 1.00 0.00 H new ATOM 0 HD23 LEU B 17 3.966 -7.500 -1.907 1.00 0.00 H new ATOM 583 N VAL B 18 2.243 -2.373 -3.873 1.00 0.00 N ATOM 584 CA VAL B 18 1.914 -1.432 -4.980 1.00 0.00 C ATOM 585 C VAL B 18 3.148 -0.590 -5.275 1.00 0.00 C ATOM 586 O VAL B 18 3.556 -0.441 -6.410 1.00 0.00 O ATOM 587 CB VAL B 18 0.748 -0.514 -4.586 1.00 0.00 C ATOM 588 CG1 VAL B 18 -0.454 -1.345 -4.135 1.00 0.00 C ATOM 589 CG2 VAL B 18 1.187 0.404 -3.453 1.00 0.00 C ATOM 0 H VAL B 18 1.633 -2.325 -3.057 1.00 0.00 H new ATOM 0 HA VAL B 18 1.617 -2.000 -5.862 1.00 0.00 H new ATOM 0 HB VAL B 18 0.458 0.082 -5.452 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.273 -0.680 -3.859 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.773 -1.995 -4.950 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.174 -1.953 -3.275 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.360 1.056 -3.172 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.484 -0.196 -2.593 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.031 1.010 -3.782 1.00 0.00 H new ATOM 599 N CYS B 19 3.759 -0.058 -4.259 1.00 0.00 N ATOM 600 CA CYS B 19 4.984 0.756 -4.472 1.00 0.00 C ATOM 601 C CYS B 19 5.464 1.275 -3.122 1.00 0.00 C ATOM 602 O CYS B 19 5.976 2.371 -3.010 1.00 0.00 O ATOM 603 CB CYS B 19 4.679 1.928 -5.413 1.00 0.00 C ATOM 604 SG CYS B 19 3.743 3.205 -4.536 1.00 0.00 S ATOM 0 H CYS B 19 3.463 -0.151 -3.287 1.00 0.00 H new ATOM 0 HA CYS B 19 5.762 0.144 -4.929 1.00 0.00 H new ATOM 0 HB2 CYS B 19 5.609 2.347 -5.797 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.110 1.575 -6.273 1.00 0.00 H new ATOM 609 N GLY B 20 5.295 0.494 -2.093 1.00 0.00 N ATOM 610 CA GLY B 20 5.739 0.952 -0.745 1.00 0.00 C ATOM 611 C GLY B 20 7.124 0.381 -0.441 1.00 0.00 C ATOM 612 O GLY B 20 7.967 1.043 0.130 1.00 0.00 O ATOM 0 H GLY B 20 4.873 -0.434 -2.124 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.768 2.041 -0.711 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.026 0.628 0.013 1.00 0.00 H new ATOM 616 N GLU B 21 7.369 -0.842 -0.821 1.00 0.00 N ATOM 617 CA GLU B 21 8.702 -1.448 -0.556 1.00 0.00 C ATOM 618 C GLU B 21 9.787 -0.582 -1.198 1.00 0.00 C ATOM 619 O GLU B 21 10.810 -0.306 -0.602 1.00 0.00 O ATOM 620 CB GLU B 21 8.751 -2.854 -1.158 1.00 0.00 C ATOM 621 CG GLU B 21 9.978 -3.596 -0.624 1.00 0.00 C ATOM 622 CD GLU B 21 11.175 -3.327 -1.537 1.00 0.00 C ATOM 623 OE1 GLU B 21 11.796 -2.289 -1.377 1.00 0.00 O ATOM 624 OE2 GLU B 21 11.450 -4.163 -2.382 1.00 0.00 O ATOM 0 H GLU B 21 6.704 -1.447 -1.303 1.00 0.00 H new ATOM 0 HA GLU B 21 8.869 -1.507 0.519 1.00 0.00 H new ATOM 0 HB2 GLU B 21 7.843 -3.401 -0.905 1.00 0.00 H new ATOM 0 HB3 GLU B 21 8.794 -2.794 -2.246 1.00 0.00 H new ATOM 0 HG2 GLU B 21 10.201 -3.268 0.391 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.777 -4.666 -0.577 1.00 0.00 H new ATOM 631 N ARG B 22 9.571 -0.151 -2.410 1.00 0.00 N ATOM 632 CA ARG B 22 10.586 0.695 -3.095 1.00 0.00 C ATOM 633 C ARG B 22 10.788 1.992 -2.308 1.00 0.00 C ATOM 634 O ARG B 22 11.851 2.581 -2.327 1.00 0.00 O ATOM 635 CB ARG B 22 10.101 1.026 -4.508 1.00 0.00 C ATOM 636 CG ARG B 22 11.093 1.977 -5.181 1.00 0.00 C ATOM 637 CD ARG B 22 10.335 2.933 -6.105 1.00 0.00 C ATOM 638 NE ARG B 22 11.277 3.512 -7.102 1.00 0.00 N ATOM 639 CZ ARG B 22 10.989 3.467 -8.374 1.00 0.00 C ATOM 640 NH1 ARG B 22 9.936 4.092 -8.827 1.00 0.00 N ATOM 641 NH2 ARG B 22 11.753 2.798 -9.194 1.00 0.00 N ATOM 0 H ARG B 22 8.733 -0.349 -2.956 1.00 0.00 H new ATOM 0 HA ARG B 22 11.531 0.155 -3.151 1.00 0.00 H new ATOM 0 HB2 ARG B 22 10.004 0.112 -5.094 1.00 0.00 H new ATOM 0 HB3 ARG B 22 9.113 1.485 -4.466 1.00 0.00 H new ATOM 0 HG2 ARG B 22 11.641 2.541 -4.427 1.00 0.00 H new ATOM 0 HG3 ARG B 22 11.828 1.409 -5.751 1.00 0.00 H new ATOM 0 HD2 ARG B 22 9.531 2.402 -6.614 1.00 0.00 H new ATOM 0 HD3 ARG B 22 9.872 3.729 -5.522 1.00 0.00 H new ATOM 0 HE ARG B 22 12.147 3.944 -6.791 1.00 0.00 H new ATOM 0 HH11 ARG B 22 9.339 4.615 -8.187 1.00 0.00 H new ATOM 0 HH12 ARG B 22 9.711 4.057 -9.821 1.00 0.00 H new ATOM 0 HH21 ARG B 22 12.576 2.310 -8.841 1.00 0.00 H new ATOM 0 HH22 ARG B 22 11.527 2.763 -10.188 1.00 0.00 H new ATOM 655 N GLY B 23 9.777 2.444 -1.618 1.00 0.00 N ATOM 656 CA GLY B 23 9.915 3.703 -0.833 1.00 0.00 C ATOM 657 C GLY B 23 9.817 3.391 0.661 1.00 0.00 C ATOM 658 O GLY B 23 9.552 4.258 1.470 1.00 0.00 O ATOM 0 H GLY B 23 8.862 1.996 -1.564 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.871 4.178 -1.053 1.00 0.00 H new ATOM 0 HA3 GLY B 23 9.135 4.409 -1.119 1.00 0.00 H new ATOM 662 N PHE B 24 10.027 2.159 1.035 1.00 0.00 N ATOM 663 CA PHE B 24 9.945 1.794 2.477 1.00 0.00 C ATOM 664 C PHE B 24 11.326 1.363 2.975 1.00 0.00 C ATOM 665 O PHE B 24 11.998 2.090 3.680 1.00 0.00 O ATOM 666 CB PHE B 24 8.957 0.640 2.656 1.00 0.00 C ATOM 667 CG PHE B 24 7.590 1.191 2.984 1.00 0.00 C ATOM 668 CD1 PHE B 24 7.062 2.248 2.232 1.00 0.00 C ATOM 669 CD2 PHE B 24 6.850 0.645 4.039 1.00 0.00 C ATOM 670 CE1 PHE B 24 5.794 2.758 2.536 1.00 0.00 C ATOM 671 CE2 PHE B 24 5.582 1.155 4.343 1.00 0.00 C ATOM 672 CZ PHE B 24 5.054 2.211 3.591 1.00 0.00 C ATOM 0 H PHE B 24 10.252 1.389 0.404 1.00 0.00 H new ATOM 0 HA PHE B 24 9.605 2.657 3.050 1.00 0.00 H new ATOM 0 HB2 PHE B 24 8.911 0.043 1.745 1.00 0.00 H new ATOM 0 HB3 PHE B 24 9.295 -0.021 3.454 1.00 0.00 H new ATOM 0 HD1 PHE B 24 7.633 2.670 1.418 1.00 0.00 H new ATOM 0 HD2 PHE B 24 7.257 -0.170 4.619 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.387 3.573 1.957 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.011 0.734 5.157 1.00 0.00 H new ATOM 0 HZ PHE B 24 4.076 2.604 3.825 1.00 0.00 H new