USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 302 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= -0.293 X(o=-0.29,f=-0.45) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.729 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 46:sc= 0.00202 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.468 K(o=-0.47,f=-3!) USER MOD Single : A 18 ASN : amide:sc= -0.128 K(o=-0.13,f=-1.5!) USER MOD Single : A 19 TYR OH : rot -130:sc= -2.33! USER MOD Single : A 21 ASN : amide:sc= -0.233 K(o=-0.23,f=-2.2!) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -1.06 F(o=-1.8,f=-1.1) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS :FLIP no HE2:sc= 0.206 F(o=-2.3!,f=0.21) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 27:sc= -6.3! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.028 3.790 2.148 1.00 0.00 N ATOM 11 CA ILE A 2 -4.682 4.426 2.223 1.00 0.00 C ATOM 12 C ILE A 2 -4.406 5.196 0.930 1.00 0.00 C ATOM 13 O ILE A 2 -3.405 5.874 0.803 1.00 0.00 O ATOM 14 CB ILE A 2 -3.619 3.343 2.411 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.237 3.994 2.489 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.662 2.376 1.227 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.284 3.083 3.265 1.00 0.00 C ATOM 0 HA ILE A 2 -4.652 5.116 3.066 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.815 2.796 3.333 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.850 4.171 1.485 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.308 4.965 2.979 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.904 1.604 1.360 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.647 1.912 1.171 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.465 2.922 0.304 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.300 3.548 3.320 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.669 2.928 4.273 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.204 2.123 2.756 1.00 0.00 H new ATOM 29 N VAL A 3 -5.284 5.099 -0.029 1.00 0.00 N ATOM 30 CA VAL A 3 -5.075 5.824 -1.310 1.00 0.00 C ATOM 31 C VAL A 3 -4.599 7.251 -1.021 1.00 0.00 C ATOM 32 O VAL A 3 -3.785 7.802 -1.736 1.00 0.00 O ATOM 33 CB VAL A 3 -6.398 5.864 -2.076 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.297 6.871 -3.218 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.697 4.477 -2.646 1.00 0.00 C ATOM 0 H VAL A 3 -6.140 4.546 0.021 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.320 5.313 -1.907 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.200 6.162 -1.400 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.240 6.899 -3.763 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.083 7.860 -2.813 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.495 6.575 -3.895 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.640 4.504 -3.192 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.894 4.180 -3.321 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.770 3.757 -1.831 1.00 0.00 H new ATOM 45 N GLU A 4 -5.102 7.856 0.022 1.00 0.00 N ATOM 46 CA GLU A 4 -4.680 9.247 0.354 1.00 0.00 C ATOM 47 C GLU A 4 -3.172 9.277 0.616 1.00 0.00 C ATOM 48 O GLU A 4 -2.533 10.304 0.496 1.00 0.00 O ATOM 49 CB GLU A 4 -5.424 9.721 1.605 1.00 0.00 C ATOM 50 CG GLU A 4 -6.623 10.578 1.193 1.00 0.00 C ATOM 51 CD GLU A 4 -7.726 10.451 2.243 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.612 9.584 3.093 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.669 11.224 2.178 1.00 0.00 O ATOM 0 H GLU A 4 -5.787 7.447 0.658 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.916 9.906 -0.482 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.760 8.863 2.188 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.754 10.297 2.243 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.321 11.620 1.092 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.995 10.258 0.219 1.00 0.00 H new ATOM 60 N GLN A 5 -2.600 8.161 0.976 1.00 0.00 N ATOM 61 CA GLN A 5 -1.135 8.130 1.247 1.00 0.00 C ATOM 62 C GLN A 5 -0.411 7.454 0.079 1.00 0.00 C ATOM 63 O GLN A 5 0.767 7.664 -0.136 1.00 0.00 O ATOM 64 CB GLN A 5 -0.871 7.344 2.533 1.00 0.00 C ATOM 65 CG GLN A 5 0.515 7.700 3.075 1.00 0.00 C ATOM 66 CD GLN A 5 0.375 8.707 4.218 1.00 0.00 C ATOM 67 OE1 GLN A 5 1.033 9.729 4.227 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.461 8.462 5.190 1.00 0.00 N ATOM 0 H GLN A 5 -3.083 7.270 1.094 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.766 9.149 1.361 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.634 7.576 3.276 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.932 6.274 2.336 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.020 6.801 3.428 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.131 8.120 2.280 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.014 7.605 5.183 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.562 9.128 5.956 1.00 0.00 H new ATOM 77 N CYS A 6 -1.103 6.645 -0.677 1.00 0.00 N ATOM 78 CA CYS A 6 -0.449 5.961 -1.828 1.00 0.00 C ATOM 79 C CYS A 6 -0.664 6.781 -3.100 1.00 0.00 C ATOM 80 O CYS A 6 -0.144 6.465 -4.149 1.00 0.00 O ATOM 81 CB CYS A 6 -1.065 4.572 -2.008 1.00 0.00 C ATOM 82 SG CYS A 6 -0.161 3.358 -1.009 1.00 0.00 S ATOM 0 H CYS A 6 -2.091 6.429 -0.547 1.00 0.00 H new ATOM 0 HA CYS A 6 0.620 5.866 -1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.114 4.589 -1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.035 4.285 -3.059 1.00 0.00 H new ATOM 87 N CYS A 7 -1.433 7.834 -3.017 1.00 0.00 N ATOM 88 CA CYS A 7 -1.686 8.669 -4.224 1.00 0.00 C ATOM 89 C CYS A 7 -1.435 10.142 -3.893 1.00 0.00 C ATOM 90 O CYS A 7 -0.731 10.835 -4.601 1.00 0.00 O ATOM 91 CB CYS A 7 -3.136 8.489 -4.659 1.00 0.00 C ATOM 92 SG CYS A 7 -3.238 8.614 -6.459 1.00 0.00 S ATOM 0 H CYS A 7 -1.896 8.151 -2.165 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.017 8.361 -5.028 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.509 7.520 -4.328 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.764 9.248 -4.194 1.00 0.00 H new ATOM 97 N THR A 8 -2.010 10.630 -2.827 1.00 0.00 N ATOM 98 CA THR A 8 -1.802 12.058 -2.459 1.00 0.00 C ATOM 99 C THR A 8 -0.424 12.221 -1.817 1.00 0.00 C ATOM 100 O THR A 8 0.283 13.175 -2.072 1.00 0.00 O ATOM 101 CB THR A 8 -2.885 12.492 -1.468 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.026 11.661 -1.623 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.273 13.947 -1.738 1.00 0.00 C ATOM 0 H THR A 8 -2.614 10.102 -2.197 1.00 0.00 H new ATOM 0 HA THR A 8 -1.861 12.678 -3.353 1.00 0.00 H new ATOM 0 HB THR A 8 -2.504 12.402 -0.451 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.720 11.936 -0.988 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.044 14.255 -1.032 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.397 14.585 -1.620 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.655 14.039 -2.755 1.00 0.00 H new ATOM 111 N SER A 9 -0.035 11.292 -0.985 1.00 0.00 N ATOM 112 CA SER A 9 1.298 11.387 -0.329 1.00 0.00 C ATOM 113 C SER A 9 2.143 10.177 -0.727 1.00 0.00 C ATOM 114 O SER A 9 1.859 9.503 -1.698 1.00 0.00 O ATOM 115 CB SER A 9 1.117 11.407 1.188 1.00 0.00 C ATOM 116 OG SER A 9 1.970 12.395 1.750 1.00 0.00 O ATOM 0 H SER A 9 -0.585 10.471 -0.732 1.00 0.00 H new ATOM 0 HA SER A 9 1.799 12.302 -0.646 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.078 11.622 1.439 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.350 10.428 1.607 1.00 0.00 H new ATOM 0 HG SER A 9 1.855 12.411 2.723 1.00 0.00 H new ATOM 122 N ILE A 10 3.177 9.892 0.013 1.00 0.00 N ATOM 123 CA ILE A 10 4.034 8.725 -0.324 1.00 0.00 C ATOM 124 C ILE A 10 3.683 7.558 0.601 1.00 0.00 C ATOM 125 O ILE A 10 3.411 7.741 1.771 1.00 0.00 O ATOM 126 CB ILE A 10 5.504 9.106 -0.139 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.901 10.127 -1.209 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.376 7.860 -0.280 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.875 11.533 -0.607 1.00 0.00 C ATOM 0 H ILE A 10 3.465 10.418 0.838 1.00 0.00 H new ATOM 0 HA ILE A 10 3.865 8.430 -1.360 1.00 0.00 H new ATOM 0 HB ILE A 10 5.646 9.538 0.851 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.897 9.901 -1.590 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.215 10.069 -2.054 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.423 8.132 -0.148 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.093 7.130 0.478 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.235 7.428 -1.271 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.158 12.260 -1.368 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.871 11.756 -0.247 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.578 11.586 0.224 1.00 0.00 H new ATOM 141 N CYS A 11 3.680 6.359 0.086 1.00 0.00 N ATOM 142 CA CYS A 11 3.339 5.183 0.936 1.00 0.00 C ATOM 143 C CYS A 11 4.622 4.504 1.419 1.00 0.00 C ATOM 144 O CYS A 11 5.638 4.523 0.752 1.00 0.00 O ATOM 145 CB CYS A 11 2.517 4.185 0.117 1.00 0.00 C ATOM 146 SG CYS A 11 0.754 4.450 0.426 1.00 0.00 S ATOM 0 H CYS A 11 3.899 6.143 -0.886 1.00 0.00 H new ATOM 0 HA CYS A 11 2.761 5.518 1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.732 4.306 -0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.794 3.165 0.384 1.00 0.00 H new ATOM 151 N SER A 12 4.579 3.893 2.571 1.00 0.00 N ATOM 152 CA SER A 12 5.788 3.201 3.099 1.00 0.00 C ATOM 153 C SER A 12 5.571 1.690 3.012 1.00 0.00 C ATOM 154 O SER A 12 4.666 1.151 3.617 1.00 0.00 O ATOM 155 CB SER A 12 6.013 3.603 4.557 1.00 0.00 C ATOM 156 OG SER A 12 4.754 3.793 5.190 1.00 0.00 O ATOM 0 H SER A 12 3.756 3.843 3.171 1.00 0.00 H new ATOM 0 HA SER A 12 6.662 3.484 2.512 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.581 2.831 5.076 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.601 4.520 4.607 1.00 0.00 H new ATOM 0 HG SER A 12 4.157 3.050 4.961 1.00 0.00 H new ATOM 162 N LEU A 13 6.386 1.002 2.257 1.00 0.00 N ATOM 163 CA LEU A 13 6.209 -0.472 2.130 1.00 0.00 C ATOM 164 C LEU A 13 5.921 -1.079 3.500 1.00 0.00 C ATOM 165 O LEU A 13 5.222 -2.065 3.615 1.00 0.00 O ATOM 166 CB LEU A 13 7.477 -1.099 1.547 1.00 0.00 C ATOM 167 CG LEU A 13 8.658 -0.821 2.473 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.125 -2.128 3.115 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.802 -0.216 1.659 1.00 0.00 C ATOM 0 H LEU A 13 7.163 1.396 1.726 1.00 0.00 H new ATOM 0 HA LEU A 13 5.370 -0.673 1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.341 -2.174 1.427 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.675 -0.690 0.556 1.00 0.00 H new ATOM 0 HG LEU A 13 8.354 -0.125 3.254 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.968 -1.928 3.776 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.308 -2.563 3.691 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.432 -2.826 2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.649 -0.015 2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.104 -0.916 0.880 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.469 0.715 1.200 1.00 0.00 H new ATOM 181 N TYR A 14 6.439 -0.494 4.542 1.00 0.00 N ATOM 182 CA TYR A 14 6.175 -1.042 5.896 1.00 0.00 C ATOM 183 C TYR A 14 4.663 -1.186 6.071 1.00 0.00 C ATOM 184 O TYR A 14 4.153 -2.262 6.309 1.00 0.00 O ATOM 185 CB TYR A 14 6.726 -0.086 6.954 1.00 0.00 C ATOM 186 CG TYR A 14 7.094 -0.866 8.194 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.298 -1.579 8.243 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.229 -0.876 9.296 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.638 -2.303 9.393 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.568 -1.600 10.447 1.00 0.00 C ATOM 191 CZ TYR A 14 7.773 -2.314 10.495 1.00 0.00 C ATOM 192 OH TYR A 14 8.106 -3.027 11.629 1.00 0.00 O ATOM 0 H TYR A 14 7.031 0.336 4.514 1.00 0.00 H new ATOM 0 HA TYR A 14 6.660 -2.011 6.010 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.601 0.437 6.567 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.982 0.673 7.196 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.965 -1.571 7.394 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.301 -0.326 9.258 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.567 -2.853 9.430 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.901 -1.608 11.296 1.00 0.00 H new ATOM 0 HH TYR A 14 7.397 -2.927 12.298 1.00 0.00 H new ATOM 202 N GLN A 15 3.942 -0.109 5.932 1.00 0.00 N ATOM 203 CA GLN A 15 2.460 -0.181 6.073 1.00 0.00 C ATOM 204 C GLN A 15 1.901 -0.978 4.899 1.00 0.00 C ATOM 205 O GLN A 15 1.162 -1.928 5.070 1.00 0.00 O ATOM 206 CB GLN A 15 1.874 1.232 6.058 1.00 0.00 C ATOM 207 CG GLN A 15 2.244 1.954 7.356 1.00 0.00 C ATOM 208 CD GLN A 15 1.274 1.537 8.464 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.254 0.392 8.871 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.466 2.425 8.974 1.00 0.00 N ATOM 0 H GLN A 15 4.314 0.818 5.727 1.00 0.00 H new ATOM 0 HA GLN A 15 2.197 -0.665 7.014 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.255 1.786 5.200 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.790 1.186 5.951 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.267 1.710 7.642 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.203 3.033 7.209 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.483 3.386 8.632 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.183 2.158 9.715 1.00 0.00 H new ATOM 219 N LEU A 16 2.263 -0.603 3.707 1.00 0.00 N ATOM 220 CA LEU A 16 1.777 -1.333 2.511 1.00 0.00 C ATOM 221 C LEU A 16 1.883 -2.826 2.739 1.00 0.00 C ATOM 222 O LEU A 16 1.063 -3.597 2.284 1.00 0.00 O ATOM 223 CB LEU A 16 2.680 -0.996 1.336 1.00 0.00 C ATOM 224 CG LEU A 16 1.938 -0.131 0.339 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.234 1.001 1.078 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.956 0.437 -0.638 1.00 0.00 C ATOM 0 H LEU A 16 2.880 0.185 3.510 1.00 0.00 H new ATOM 0 HA LEU A 16 0.742 -1.049 2.319 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.570 -0.475 1.689 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.018 -1.913 0.853 1.00 0.00 H new ATOM 0 HG LEU A 16 1.190 -0.715 -0.198 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.699 1.625 0.362 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.527 0.583 1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.972 1.605 1.606 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.447 1.066 -1.369 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.689 1.033 -0.094 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.462 -0.380 -1.152 1.00 0.00 H new ATOM 238 N GLU A 17 2.919 -3.248 3.399 1.00 0.00 N ATOM 239 CA GLU A 17 3.100 -4.697 3.597 1.00 0.00 C ATOM 240 C GLU A 17 1.964 -5.257 4.456 1.00 0.00 C ATOM 241 O GLU A 17 1.566 -6.395 4.308 1.00 0.00 O ATOM 242 CB GLU A 17 4.443 -4.967 4.275 1.00 0.00 C ATOM 243 CG GLU A 17 4.576 -6.462 4.563 1.00 0.00 C ATOM 244 CD GLU A 17 6.024 -6.786 4.936 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.900 -6.482 4.142 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.234 -7.330 6.007 1.00 0.00 O ATOM 0 H GLU A 17 3.641 -2.653 3.806 1.00 0.00 H new ATOM 0 HA GLU A 17 3.085 -5.189 2.625 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.260 -4.635 3.634 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.515 -4.399 5.203 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.908 -6.747 5.376 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.277 -7.039 3.688 1.00 0.00 H new ATOM 253 N ASN A 18 1.441 -4.470 5.356 1.00 0.00 N ATOM 254 CA ASN A 18 0.334 -4.965 6.222 1.00 0.00 C ATOM 255 C ASN A 18 -0.912 -5.213 5.368 1.00 0.00 C ATOM 256 O ASN A 18 -1.896 -5.754 5.833 1.00 0.00 O ATOM 257 CB ASN A 18 0.019 -3.920 7.293 1.00 0.00 C ATOM 258 CG ASN A 18 -0.917 -4.528 8.340 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.854 -5.711 8.613 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.789 -3.766 8.939 1.00 0.00 N ATOM 0 H ASN A 18 1.732 -3.508 5.529 1.00 0.00 H new ATOM 0 HA ASN A 18 0.636 -5.896 6.701 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.940 -3.580 7.767 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.446 -3.046 6.838 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.419 -4.162 9.637 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.842 -2.773 8.710 1.00 0.00 H new ATOM 267 N TYR A 19 -0.879 -4.824 4.122 1.00 0.00 N ATOM 268 CA TYR A 19 -2.063 -5.038 3.243 1.00 0.00 C ATOM 269 C TYR A 19 -1.999 -6.437 2.624 1.00 0.00 C ATOM 270 O TYR A 19 -2.913 -6.870 1.952 1.00 0.00 O ATOM 271 CB TYR A 19 -2.066 -3.986 2.134 1.00 0.00 C ATOM 272 CG TYR A 19 -2.371 -2.635 2.731 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.348 -1.884 3.327 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.678 -2.131 2.693 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.633 -0.632 3.887 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.963 -0.878 3.250 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.940 -0.128 3.848 1.00 0.00 C ATOM 278 OH TYR A 19 -3.221 1.104 4.399 1.00 0.00 O ATOM 0 H TYR A 19 -0.084 -4.368 3.676 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.975 -4.949 3.833 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.098 -3.965 1.634 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.810 -4.239 1.379 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.340 -2.271 3.354 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.466 -2.709 2.234 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.845 -0.055 4.349 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.970 -0.490 3.219 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.996 1.027 4.994 1.00 0.00 H new ATOM 288 N CYS A 20 -0.926 -7.146 2.845 1.00 0.00 N ATOM 289 CA CYS A 20 -0.810 -8.514 2.267 1.00 0.00 C ATOM 290 C CYS A 20 -2.008 -9.357 2.707 1.00 0.00 C ATOM 291 O CYS A 20 -2.608 -9.111 3.735 1.00 0.00 O ATOM 292 CB CYS A 20 0.482 -9.168 2.762 1.00 0.00 C ATOM 293 SG CYS A 20 1.249 -10.088 1.406 1.00 0.00 S ATOM 0 H CYS A 20 -0.127 -6.838 3.399 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.792 -8.449 1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.168 -8.407 3.134 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.267 -9.838 3.595 1.00 0.00 H new ATOM 298 N ASN A 21 -2.362 -10.352 1.939 1.00 0.00 N ATOM 299 CA ASN A 21 -3.520 -11.208 2.317 1.00 0.00 C ATOM 300 C ASN A 21 -3.250 -11.857 3.677 1.00 0.00 C ATOM 301 O ASN A 21 -2.121 -12.257 3.907 1.00 0.00 O ATOM 302 CB ASN A 21 -3.714 -12.300 1.262 1.00 0.00 C ATOM 303 CG ASN A 21 -5.201 -12.417 0.917 1.00 0.00 C ATOM 304 OD1 ASN A 21 -6.045 -11.937 1.645 1.00 0.00 O ATOM 305 ND2 ASN A 21 -5.558 -13.039 -0.174 1.00 0.00 N ATOM 306 OXT ASN A 21 -4.177 -11.940 4.466 1.00 0.00 O ATOM 0 H ASN A 21 -1.899 -10.608 1.067 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.420 -10.596 2.377 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.140 -12.062 0.367 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.340 -13.253 1.636 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.546 -13.121 -0.414 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.849 -13.443 -0.786 1.00 0.00 H new ATOM 383 N HIS B 5 4.121 8.497 -5.424 1.00 0.00 N ATOM 384 CA HIS B 5 2.633 8.523 -5.336 1.00 0.00 C ATOM 385 C HIS B 5 2.060 7.681 -6.476 1.00 0.00 C ATOM 386 O HIS B 5 2.552 7.717 -7.587 1.00 0.00 O ATOM 387 CB HIS B 5 2.133 9.965 -5.469 1.00 0.00 C ATOM 388 CG HIS B 5 3.105 10.903 -4.807 1.00 0.00 C ATOM 389 ND1 HIS B 5 3.120 11.442 -3.550 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 4.212 11.380 -5.473 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 4.229 12.250 -3.427 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 4.859 12.184 -4.617 1.00 0.00 N flip ATOM 0 HA HIS B 5 2.313 8.121 -4.375 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.021 10.225 -6.521 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.149 10.062 -5.010 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.503 11.151 -6.488 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.531 12.817 -2.559 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.720 12.683 -4.839 1.00 0.00 H new ATOM 400 N LEU B 6 1.033 6.912 -6.223 1.00 0.00 N ATOM 401 CA LEU B 6 0.466 6.073 -7.316 1.00 0.00 C ATOM 402 C LEU B 6 -1.008 5.756 -7.045 1.00 0.00 C ATOM 403 O LEU B 6 -1.445 5.674 -5.915 1.00 0.00 O ATOM 404 CB LEU B 6 1.260 4.772 -7.407 1.00 0.00 C ATOM 405 CG LEU B 6 2.589 5.041 -8.112 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.348 3.730 -8.293 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.321 5.665 -9.483 1.00 0.00 C ATOM 0 H LEU B 6 0.568 6.830 -5.319 1.00 0.00 H new ATOM 0 HA LEU B 6 0.534 6.621 -8.256 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.439 4.371 -6.409 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.690 4.022 -7.955 1.00 0.00 H new ATOM 0 HG LEU B 6 3.186 5.725 -7.509 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.295 3.924 -8.796 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.540 3.283 -7.318 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.752 3.044 -8.895 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.268 5.857 -9.987 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.723 4.980 -10.084 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.780 6.603 -9.356 1.00 0.00 H new ATOM 419 N CYS B 7 -1.770 5.565 -8.088 1.00 0.00 N ATOM 420 CA CYS B 7 -3.217 5.238 -7.927 1.00 0.00 C ATOM 421 C CYS B 7 -3.566 4.020 -8.782 1.00 0.00 C ATOM 422 O CYS B 7 -2.700 3.344 -9.301 1.00 0.00 O ATOM 423 CB CYS B 7 -4.070 6.427 -8.380 1.00 0.00 C ATOM 424 SG CYS B 7 -4.703 7.314 -6.939 1.00 0.00 S ATOM 0 H CYS B 7 -1.449 5.622 -9.054 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.418 5.022 -6.878 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.474 7.098 -8.998 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.899 6.078 -8.996 1.00 0.00 H new ATOM 429 N GLY B 8 -4.833 3.745 -8.934 1.00 0.00 N ATOM 430 CA GLY B 8 -5.268 2.580 -9.759 1.00 0.00 C ATOM 431 C GLY B 8 -4.323 1.395 -9.550 1.00 0.00 C ATOM 432 O GLY B 8 -3.786 1.192 -8.479 1.00 0.00 O ATOM 0 H GLY B 8 -5.593 4.283 -8.518 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.285 2.294 -9.489 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.285 2.859 -10.813 1.00 0.00 H new ATOM 436 N SER B 9 -4.123 0.606 -10.571 1.00 0.00 N ATOM 437 CA SER B 9 -3.224 -0.573 -10.440 1.00 0.00 C ATOM 438 C SER B 9 -1.802 -0.106 -10.117 1.00 0.00 C ATOM 439 O SER B 9 -1.002 -0.845 -9.577 1.00 0.00 O ATOM 440 CB SER B 9 -3.214 -1.357 -11.750 1.00 0.00 C ATOM 441 OG SER B 9 -2.874 -0.485 -12.819 1.00 0.00 O ATOM 0 H SER B 9 -4.545 0.729 -11.491 1.00 0.00 H new ATOM 0 HA SER B 9 -3.587 -1.212 -9.635 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.496 -2.175 -11.691 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.193 -1.803 -11.927 1.00 0.00 H new ATOM 0 HG SER B 9 -2.865 -0.987 -13.661 1.00 0.00 H new ATOM 447 N HIS B 10 -1.478 1.113 -10.447 1.00 0.00 N ATOM 448 CA HIS B 10 -0.103 1.622 -10.164 1.00 0.00 C ATOM 449 C HIS B 10 0.136 1.639 -8.655 1.00 0.00 C ATOM 450 O HIS B 10 1.143 1.161 -8.173 1.00 0.00 O ATOM 451 CB HIS B 10 0.059 3.044 -10.718 1.00 0.00 C ATOM 452 CG HIS B 10 -0.802 3.220 -11.940 1.00 0.00 C ATOM 453 ND1 HIS B 10 -2.080 3.685 -12.075 1.00 0.00 N flip ATOM 454 CD2 HIS B 10 -0.345 2.895 -13.199 1.00 0.00 C flip ATOM 455 CE1 HIS B 10 -2.427 3.651 -13.408 1.00 0.00 C flip ATOM 456 NE2 HIS B 10 -1.345 3.165 -14.052 1.00 0.00 N flip ATOM 0 H HIS B 10 -2.103 1.780 -10.900 1.00 0.00 H new ATOM 0 HA HIS B 10 0.622 0.965 -10.645 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -0.220 3.774 -9.958 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.103 3.229 -10.969 1.00 0.00 H new ATOM 0 HD1 HIS B 10 -2.679 4.005 -11.314 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.628 2.500 -13.450 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -3.368 3.951 -13.846 1.00 0.00 H new ATOM 464 N LEU B 11 -0.774 2.188 -7.903 1.00 0.00 N ATOM 465 CA LEU B 11 -0.578 2.230 -6.432 1.00 0.00 C ATOM 466 C LEU B 11 -0.493 0.798 -5.884 1.00 0.00 C ATOM 467 O LEU B 11 0.229 0.525 -4.943 1.00 0.00 O ATOM 468 CB LEU B 11 -1.731 3.002 -5.787 1.00 0.00 C ATOM 469 CG LEU B 11 -2.847 2.052 -5.374 1.00 0.00 C ATOM 470 CD1 LEU B 11 -2.598 1.572 -3.948 1.00 0.00 C ATOM 471 CD2 LEU B 11 -4.168 2.798 -5.433 1.00 0.00 C ATOM 0 H LEU B 11 -1.640 2.607 -8.242 1.00 0.00 H new ATOM 0 HA LEU B 11 0.354 2.742 -6.193 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.368 3.547 -4.915 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.117 3.742 -6.488 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.875 1.193 -6.045 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.395 0.892 -3.649 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.641 1.053 -3.901 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.580 2.428 -3.274 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.977 2.129 -5.139 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.136 3.649 -4.753 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.341 3.152 -6.449 1.00 0.00 H new ATOM 483 N VAL B 12 -1.209 -0.126 -6.474 1.00 0.00 N ATOM 484 CA VAL B 12 -1.137 -1.532 -5.977 1.00 0.00 C ATOM 485 C VAL B 12 0.058 -2.217 -6.626 1.00 0.00 C ATOM 486 O VAL B 12 0.690 -3.069 -6.033 1.00 0.00 O ATOM 487 CB VAL B 12 -2.413 -2.318 -6.301 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.300 -2.378 -5.062 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.184 -1.647 -7.431 1.00 0.00 C ATOM 0 H VAL B 12 -1.832 0.029 -7.267 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.030 -1.509 -4.892 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.132 -3.324 -6.612 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.208 -2.937 -5.291 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.763 -2.874 -4.254 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.564 -1.366 -4.755 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.086 -2.220 -7.646 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.459 -0.635 -7.133 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.559 -1.605 -8.323 1.00 0.00 H new ATOM 499 N GLU B 13 0.400 -1.840 -7.831 1.00 0.00 N ATOM 500 CA GLU B 13 1.581 -2.474 -8.476 1.00 0.00 C ATOM 501 C GLU B 13 2.719 -2.415 -7.463 1.00 0.00 C ATOM 502 O GLU B 13 3.600 -3.251 -7.438 1.00 0.00 O ATOM 503 CB GLU B 13 1.949 -1.728 -9.765 1.00 0.00 C ATOM 504 CG GLU B 13 2.705 -0.438 -9.438 1.00 0.00 C ATOM 505 CD GLU B 13 4.164 -0.568 -9.876 1.00 0.00 C ATOM 506 OE1 GLU B 13 4.468 -1.504 -10.595 1.00 0.00 O ATOM 507 OE2 GLU B 13 4.956 0.276 -9.487 1.00 0.00 O ATOM 0 H GLU B 13 -0.080 -1.132 -8.386 1.00 0.00 H new ATOM 0 HA GLU B 13 1.372 -3.507 -8.756 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.564 -2.367 -10.399 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.045 -1.495 -10.328 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.238 0.407 -9.944 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.653 -0.237 -8.368 1.00 0.00 H new ATOM 514 N ALA B 14 2.664 -1.442 -6.594 1.00 0.00 N ATOM 515 CA ALA B 14 3.690 -1.324 -5.533 1.00 0.00 C ATOM 516 C ALA B 14 3.315 -2.327 -4.447 1.00 0.00 C ATOM 517 O ALA B 14 4.138 -3.082 -3.971 1.00 0.00 O ATOM 518 CB ALA B 14 3.681 0.098 -4.969 1.00 0.00 C ATOM 0 H ALA B 14 1.943 -0.720 -6.578 1.00 0.00 H new ATOM 0 HA ALA B 14 4.689 -1.527 -5.918 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.436 0.184 -4.188 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.901 0.807 -5.767 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.699 0.317 -4.550 1.00 0.00 H new ATOM 524 N LEU B 15 2.059 -2.366 -4.081 1.00 0.00 N ATOM 525 CA LEU B 15 1.618 -3.355 -3.058 1.00 0.00 C ATOM 526 C LEU B 15 1.874 -4.752 -3.616 1.00 0.00 C ATOM 527 O LEU B 15 2.546 -5.566 -3.016 1.00 0.00 O ATOM 528 CB LEU B 15 0.122 -3.186 -2.792 1.00 0.00 C ATOM 529 CG LEU B 15 -0.077 -2.303 -1.565 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.570 -2.154 -1.283 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.606 -2.951 -0.358 1.00 0.00 C ATOM 0 H LEU B 15 1.325 -1.758 -4.445 1.00 0.00 H new ATOM 0 HA LEU B 15 2.164 -3.205 -2.126 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.365 -2.738 -3.659 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.343 -4.159 -2.633 1.00 0.00 H new ATOM 0 HG LEU B 15 0.359 -1.321 -1.748 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.713 -1.523 -0.406 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.059 -1.696 -2.143 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.005 -3.136 -1.098 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.465 -2.322 0.521 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.168 -3.932 -0.176 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.672 -3.061 -0.559 1.00 0.00 H new ATOM 543 N TYR B 16 1.350 -5.025 -4.780 1.00 0.00 N ATOM 544 CA TYR B 16 1.560 -6.357 -5.407 1.00 0.00 C ATOM 545 C TYR B 16 3.027 -6.759 -5.246 1.00 0.00 C ATOM 546 O TYR B 16 3.345 -7.910 -5.025 1.00 0.00 O ATOM 547 CB TYR B 16 1.215 -6.264 -6.896 1.00 0.00 C ATOM 548 CG TYR B 16 0.241 -7.358 -7.258 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.400 -8.642 -6.726 1.00 0.00 C ATOM 550 CD2 TYR B 16 -0.825 -7.085 -8.127 1.00 0.00 C ATOM 551 CE1 TYR B 16 -0.505 -9.658 -7.061 1.00 0.00 C ATOM 552 CE2 TYR B 16 -1.731 -8.100 -8.463 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.571 -9.387 -7.930 1.00 0.00 C ATOM 554 OH TYR B 16 -2.463 -10.387 -8.260 1.00 0.00 O ATOM 0 H TYR B 16 0.782 -4.377 -5.325 1.00 0.00 H new ATOM 0 HA TYR B 16 0.924 -7.102 -4.929 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.782 -5.289 -7.119 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.120 -6.356 -7.496 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.221 -8.850 -6.056 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.948 -6.093 -8.537 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.381 -10.649 -6.650 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.552 -7.891 -9.132 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.142 -10.031 -8.871 1.00 0.00 H new ATOM 564 N LEU B 17 3.922 -5.815 -5.354 1.00 0.00 N ATOM 565 CA LEU B 17 5.368 -6.138 -5.206 1.00 0.00 C ATOM 566 C LEU B 17 5.689 -6.373 -3.729 1.00 0.00 C ATOM 567 O LEU B 17 6.419 -7.281 -3.381 1.00 0.00 O ATOM 568 CB LEU B 17 6.208 -4.970 -5.730 1.00 0.00 C ATOM 569 CG LEU B 17 7.535 -5.502 -6.270 1.00 0.00 C ATOM 570 CD1 LEU B 17 7.636 -5.200 -7.768 1.00 0.00 C ATOM 571 CD2 LEU B 17 8.694 -4.823 -5.537 1.00 0.00 C ATOM 0 H LEU B 17 3.713 -4.834 -5.538 1.00 0.00 H new ATOM 0 HA LEU B 17 5.600 -7.037 -5.776 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.668 -4.443 -6.516 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.390 -4.251 -4.931 1.00 0.00 H new ATOM 0 HG LEU B 17 7.584 -6.579 -6.111 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.583 -5.580 -8.153 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.811 -5.682 -8.293 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.586 -4.123 -7.926 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.640 -5.203 -5.922 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.644 -3.746 -5.696 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.625 -5.036 -4.470 1.00 0.00 H new ATOM 583 N VAL B 18 5.149 -5.567 -2.853 1.00 0.00 N ATOM 584 CA VAL B 18 5.428 -5.757 -1.403 1.00 0.00 C ATOM 585 C VAL B 18 5.250 -7.237 -1.054 1.00 0.00 C ATOM 586 O VAL B 18 6.088 -7.844 -0.418 1.00 0.00 O ATOM 587 CB VAL B 18 4.473 -4.875 -0.575 1.00 0.00 C ATOM 588 CG1 VAL B 18 3.244 -5.668 -0.116 1.00 0.00 C ATOM 589 CG2 VAL B 18 5.217 -4.342 0.650 1.00 0.00 C ATOM 0 H VAL B 18 4.530 -4.789 -3.080 1.00 0.00 H new ATOM 0 HA VAL B 18 6.451 -5.461 -1.172 1.00 0.00 H new ATOM 0 HB VAL B 18 4.134 -4.050 -1.202 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.589 -5.019 0.466 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.705 -6.041 -0.987 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.563 -6.509 0.500 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.546 -3.717 1.240 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.563 -5.178 1.258 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.073 -3.750 0.327 1.00 0.00 H new ATOM 599 N CYS B 19 4.162 -7.822 -1.476 1.00 0.00 N ATOM 600 CA CYS B 19 3.926 -9.264 -1.183 1.00 0.00 C ATOM 601 C CYS B 19 4.726 -10.113 -2.171 1.00 0.00 C ATOM 602 O CYS B 19 5.678 -10.776 -1.809 1.00 0.00 O ATOM 603 CB CYS B 19 2.436 -9.577 -1.330 1.00 0.00 C ATOM 604 SG CYS B 19 1.507 -8.706 -0.044 1.00 0.00 S ATOM 0 H CYS B 19 3.426 -7.363 -2.012 1.00 0.00 H new ATOM 0 HA CYS B 19 4.243 -9.489 -0.165 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.085 -9.273 -2.316 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.269 -10.651 -1.250 1.00 0.00 H new ATOM 619 N GLU B 21 3.837 -12.699 -3.404 1.00 0.00 N ATOM 620 CA GLU B 21 3.378 -14.111 -3.287 1.00 0.00 C ATOM 621 C GLU B 21 2.411 -14.239 -2.108 1.00 0.00 C ATOM 622 O GLU B 21 2.724 -14.834 -1.095 1.00 0.00 O ATOM 623 CB GLU B 21 4.587 -15.019 -3.056 1.00 0.00 C ATOM 624 CG GLU B 21 4.136 -16.480 -3.074 1.00 0.00 C ATOM 625 CD GLU B 21 4.784 -17.201 -4.257 1.00 0.00 C ATOM 626 OE1 GLU B 21 5.925 -16.892 -4.561 1.00 0.00 O ATOM 627 OE2 GLU B 21 4.129 -18.048 -4.840 1.00 0.00 O ATOM 0 HA GLU B 21 2.870 -14.406 -4.205 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.336 -14.849 -3.829 1.00 0.00 H new ATOM 0 HB3 GLU B 21 5.055 -14.783 -2.100 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.414 -16.969 -2.140 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.050 -16.535 -3.152 1.00 0.00 H new ATOM 634 N ARG B 22 1.236 -13.685 -2.233 1.00 0.00 N ATOM 635 CA ARG B 22 0.245 -13.774 -1.125 1.00 0.00 C ATOM 636 C ARG B 22 -1.143 -13.420 -1.660 1.00 0.00 C ATOM 637 O ARG B 22 -2.083 -14.180 -1.528 1.00 0.00 O ATOM 638 CB ARG B 22 0.629 -12.792 -0.017 1.00 0.00 C ATOM 639 CG ARG B 22 1.273 -13.555 1.141 1.00 0.00 C ATOM 640 CD ARG B 22 0.238 -13.777 2.245 1.00 0.00 C ATOM 641 NE ARG B 22 0.635 -13.012 3.460 1.00 0.00 N ATOM 642 CZ ARG B 22 1.421 -13.556 4.347 1.00 0.00 C ATOM 643 NH1 ARG B 22 2.663 -13.818 4.045 1.00 0.00 N ATOM 644 NH2 ARG B 22 0.964 -13.841 5.536 1.00 0.00 N ATOM 0 H ARG B 22 0.920 -13.174 -3.057 1.00 0.00 H new ATOM 0 HA ARG B 22 0.235 -14.787 -0.724 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.322 -12.044 -0.403 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.255 -12.258 0.332 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.657 -14.513 0.790 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.122 -12.995 1.532 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.746 -13.455 1.905 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.163 -14.839 2.479 1.00 0.00 H new ATOM 0 HE ARG B 22 0.292 -12.062 3.598 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.019 -13.597 3.115 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.278 -14.243 4.739 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.008 -13.638 5.771 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.578 -14.267 6.230 1.00 0.00 H new ATOM 668 N PHE B 24 -2.508 -9.698 -1.737 1.00 0.00 N ATOM 669 CA PHE B 24 -3.043 -8.597 -0.889 1.00 0.00 C ATOM 670 C PHE B 24 -4.422 -8.182 -1.404 1.00 0.00 C ATOM 671 O PHE B 24 -5.016 -8.846 -2.229 1.00 0.00 O ATOM 672 CB PHE B 24 -2.088 -7.398 -0.949 1.00 0.00 C ATOM 673 CG PHE B 24 -2.267 -6.674 -2.264 1.00 0.00 C ATOM 674 CD1 PHE B 24 -1.533 -7.068 -3.389 1.00 0.00 C ATOM 675 CD2 PHE B 24 -3.174 -5.609 -2.355 1.00 0.00 C ATOM 676 CE1 PHE B 24 -1.707 -6.400 -4.608 1.00 0.00 C ATOM 677 CE2 PHE B 24 -3.348 -4.941 -3.574 1.00 0.00 C ATOM 678 CZ PHE B 24 -2.615 -5.335 -4.700 1.00 0.00 C ATOM 0 HA PHE B 24 -3.130 -8.939 0.142 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.286 -6.720 -0.119 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.057 -7.736 -0.845 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.833 -7.887 -3.317 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.738 -5.304 -1.486 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.142 -6.705 -5.477 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.048 -4.122 -3.645 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.749 -4.819 -5.639 1.00 0.00 H new ATOM 688 N PHE B 25 -4.932 -7.081 -0.926 1.00 0.00 N ATOM 689 CA PHE B 25 -6.268 -6.618 -1.390 1.00 0.00 C ATOM 690 C PHE B 25 -6.404 -5.116 -1.139 1.00 0.00 C ATOM 691 O PHE B 25 -6.587 -4.677 -0.021 1.00 0.00 O ATOM 692 CB PHE B 25 -7.359 -7.362 -0.622 1.00 0.00 C ATOM 693 CG PHE B 25 -7.042 -7.344 0.854 1.00 0.00 C ATOM 694 CD1 PHE B 25 -5.969 -8.097 1.350 1.00 0.00 C ATOM 695 CD2 PHE B 25 -7.822 -6.576 1.729 1.00 0.00 C ATOM 696 CE1 PHE B 25 -5.676 -8.081 2.721 1.00 0.00 C ATOM 697 CE2 PHE B 25 -7.530 -6.561 3.100 1.00 0.00 C ATOM 698 CZ PHE B 25 -6.458 -7.312 3.595 1.00 0.00 C ATOM 0 H PHE B 25 -4.481 -6.482 -0.234 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.371 -6.819 -2.456 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.327 -6.895 -0.802 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.430 -8.390 -0.976 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.368 -8.690 0.676 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.649 -5.995 1.347 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -4.849 -8.660 3.104 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.132 -5.970 3.774 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.233 -7.299 4.651 1.00 0.00 H new ATOM 708 N TYR B 26 -6.315 -4.323 -2.172 1.00 0.00 N ATOM 709 CA TYR B 26 -6.438 -2.852 -1.990 1.00 0.00 C ATOM 710 C TYR B 26 -7.884 -2.502 -1.637 1.00 0.00 C ATOM 711 O TYR B 26 -8.817 -2.958 -2.268 1.00 0.00 O ATOM 712 CB TYR B 26 -6.044 -2.138 -3.285 1.00 0.00 C ATOM 713 CG TYR B 26 -5.643 -0.719 -2.965 1.00 0.00 C ATOM 714 CD1 TYR B 26 -4.722 -0.466 -1.942 1.00 0.00 C ATOM 715 CD2 TYR B 26 -6.192 0.345 -3.693 1.00 0.00 C ATOM 716 CE1 TYR B 26 -4.348 0.851 -1.644 1.00 0.00 C ATOM 717 CE2 TYR B 26 -5.821 1.662 -3.395 1.00 0.00 C ATOM 718 CZ TYR B 26 -4.899 1.915 -2.370 1.00 0.00 C ATOM 719 OH TYR B 26 -4.531 3.213 -2.078 1.00 0.00 O ATOM 0 H TYR B 26 -6.163 -4.631 -3.132 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.777 -2.532 -1.185 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.219 -2.662 -3.767 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.878 -2.144 -3.986 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.299 -1.287 -1.382 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.901 0.149 -4.484 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.636 1.046 -0.856 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.245 2.483 -3.955 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.630 3.219 -1.692 1.00 0.00 H new