USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 379 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 TYR OH : rot 130:sc= 0 USER MOD Set 1.2: B 27 THR OG1 : rot 62:sc= 0.771 USER MOD Single : A 1 GLY N :NH3+ -126:sc= 0.987 (180deg=-0.0748) USER MOD Single : A 5 GLN : amide:sc= -0.26 K(o=-0.26,f=-2.4!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.153 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0592 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.643 K(o=-0.64,f=-4.4!) USER MOD Single : A 18 ASN : amide:sc= -0.69 K(o=-0.69,f=-3.8!) USER MOD Single : A 21 ASN : amide:sc= -1.25 K(o=-1.3,f=-2) USER MOD Single : B 1 PHE N :NH3+ -124:sc= -1.48 (180deg=-1.97!) USER MOD Single : B 3 ASN :FLIP amide:sc= -1.88! C(o=-3.9!,f=-1.9!) USER MOD Single : B 4 GLN :FLIP amide:sc= -0.634 F(o=-1.9,f=-0.63) USER MOD Single : B 5 HIS : no HE2:sc= -3.22! K(o=-3.2!,f=-4) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.126 X(o=-0.13,f=-0.32) USER MOD Single : B 16 HIS :FLIP no HD1:sc= -5.41! C(o=-7.3!,f=-5.4!) USER MOD Single : B 26 TYR OH : rot -130:sc= -2.19 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 30 THR OG1 : rot -58:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.286 7.607 7.281 1.00 0.00 N ATOM 2 CA GLY A 1 -2.528 6.254 6.704 1.00 0.00 C ATOM 3 C GLY A 1 -1.216 5.483 6.643 1.00 0.00 C ATOM 4 O GLY A 1 -0.220 5.873 7.221 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.924 7.759 8.088 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.299 7.676 7.602 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.466 8.331 6.556 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.252 5.712 7.313 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.955 6.344 5.705 1.00 0.00 H new ATOM 10 N ILE A 2 -1.206 4.393 5.932 1.00 0.00 N ATOM 11 CA ILE A 2 0.033 3.592 5.809 1.00 0.00 C ATOM 12 C ILE A 2 1.109 4.474 5.164 1.00 0.00 C ATOM 13 O ILE A 2 2.287 4.329 5.428 1.00 0.00 O ATOM 14 CB ILE A 2 -0.285 2.359 4.944 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.044 1.080 5.749 1.00 0.00 C ATOM 16 CG2 ILE A 2 0.568 2.328 3.679 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.003 -0.014 5.269 1.00 0.00 C ATOM 0 H ILE A 2 -2.012 4.022 5.428 1.00 0.00 H new ATOM 0 HA ILE A 2 0.401 3.253 6.777 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.333 2.422 4.650 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.988 0.752 5.629 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.197 1.272 6.811 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.317 1.444 3.092 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.375 3.223 3.088 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.623 2.295 3.952 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.832 -0.925 5.842 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.032 0.316 5.411 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.829 -0.212 4.211 1.00 0.00 H new ATOM 29 N VAL A 3 0.697 5.380 4.315 1.00 0.00 N ATOM 30 CA VAL A 3 1.669 6.284 3.637 1.00 0.00 C ATOM 31 C VAL A 3 2.761 6.685 4.624 1.00 0.00 C ATOM 32 O VAL A 3 3.906 6.866 4.263 1.00 0.00 O ATOM 33 CB VAL A 3 0.934 7.528 3.148 1.00 0.00 C ATOM 34 CG1 VAL A 3 1.925 8.483 2.480 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.139 7.114 2.137 1.00 0.00 C ATOM 0 H VAL A 3 -0.279 5.532 4.062 1.00 0.00 H new ATOM 0 HA VAL A 3 2.123 5.772 2.789 1.00 0.00 H new ATOM 0 HB VAL A 3 0.466 8.031 3.994 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.397 9.371 2.132 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.690 8.775 3.199 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.395 7.985 1.632 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.668 8.000 1.784 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.332 6.612 1.292 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.846 6.436 2.614 1.00 0.00 H new ATOM 45 N GLU A 4 2.418 6.805 5.874 1.00 0.00 N ATOM 46 CA GLU A 4 3.439 7.172 6.895 1.00 0.00 C ATOM 47 C GLU A 4 4.148 5.899 7.368 1.00 0.00 C ATOM 48 O GLU A 4 4.405 5.719 8.542 1.00 0.00 O ATOM 49 CB GLU A 4 2.753 7.848 8.085 1.00 0.00 C ATOM 50 CG GLU A 4 2.340 9.269 7.698 1.00 0.00 C ATOM 51 CD GLU A 4 0.910 9.533 8.175 1.00 0.00 C ATOM 52 OE1 GLU A 4 0.179 8.571 8.356 1.00 0.00 O ATOM 53 OE2 GLU A 4 0.568 10.690 8.350 1.00 0.00 O ATOM 0 H GLU A 4 1.474 6.665 6.235 1.00 0.00 H new ATOM 0 HA GLU A 4 4.165 7.860 6.461 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.878 7.273 8.388 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.428 7.875 8.940 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.023 9.992 8.144 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.403 9.396 6.617 1.00 0.00 H new ATOM 60 N GLN A 5 4.461 5.012 6.460 1.00 0.00 N ATOM 61 CA GLN A 5 5.147 3.748 6.847 1.00 0.00 C ATOM 62 C GLN A 5 5.847 3.158 5.617 1.00 0.00 C ATOM 63 O GLN A 5 7.010 2.810 5.661 1.00 0.00 O ATOM 64 CB GLN A 5 4.115 2.748 7.375 1.00 0.00 C ATOM 65 CG GLN A 5 4.462 2.359 8.813 1.00 0.00 C ATOM 66 CD GLN A 5 3.219 2.502 9.696 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.116 2.617 9.198 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.352 2.499 10.994 1.00 0.00 N ATOM 0 H GLN A 5 4.269 5.111 5.463 1.00 0.00 H new ATOM 0 HA GLN A 5 5.883 3.953 7.625 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.118 3.186 7.337 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.098 1.861 6.742 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.828 1.333 8.845 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.263 2.995 9.189 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.278 2.402 11.412 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.530 2.593 11.591 1.00 0.00 H new ATOM 77 N CYS A 6 5.145 3.045 4.520 1.00 0.00 N ATOM 78 CA CYS A 6 5.773 2.481 3.290 1.00 0.00 C ATOM 79 C CYS A 6 6.422 3.598 2.470 1.00 0.00 C ATOM 80 O CYS A 6 7.465 3.411 1.877 1.00 0.00 O ATOM 81 CB CYS A 6 4.720 1.766 2.445 1.00 0.00 C ATOM 82 SG CYS A 6 5.221 0.041 2.209 1.00 0.00 S ATOM 0 H CYS A 6 4.167 3.318 4.423 1.00 0.00 H new ATOM 0 HA CYS A 6 6.540 1.765 3.586 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.749 1.811 2.937 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.612 2.262 1.480 1.00 0.00 H new ATOM 87 N CYS A 7 5.826 4.756 2.430 1.00 0.00 N ATOM 88 CA CYS A 7 6.433 5.866 1.643 1.00 0.00 C ATOM 89 C CYS A 7 7.744 6.289 2.312 1.00 0.00 C ATOM 90 O CYS A 7 8.796 6.273 1.702 1.00 0.00 O ATOM 91 CB CYS A 7 5.464 7.048 1.596 1.00 0.00 C ATOM 92 SG CYS A 7 6.315 8.512 0.954 1.00 0.00 S ATOM 0 H CYS A 7 4.952 4.982 2.904 1.00 0.00 H new ATOM 0 HA CYS A 7 6.635 5.534 0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.610 6.805 0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.074 7.251 2.594 1.00 0.00 H new ATOM 97 N THR A 8 7.696 6.656 3.564 1.00 0.00 N ATOM 98 CA THR A 8 8.945 7.063 4.263 1.00 0.00 C ATOM 99 C THR A 8 9.975 5.938 4.121 1.00 0.00 C ATOM 100 O THR A 8 10.881 6.010 3.315 1.00 0.00 O ATOM 101 CB THR A 8 8.649 7.301 5.746 1.00 0.00 C ATOM 102 OG1 THR A 8 7.687 6.356 6.192 1.00 0.00 O ATOM 103 CG2 THR A 8 8.102 8.718 5.936 1.00 0.00 C ATOM 0 H THR A 8 6.848 6.691 4.130 1.00 0.00 H new ATOM 0 HA THR A 8 9.334 7.982 3.825 1.00 0.00 H new ATOM 0 HB THR A 8 9.566 7.187 6.324 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.497 6.506 7.142 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.891 8.888 6.992 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.841 9.442 5.592 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.184 8.834 5.359 1.00 0.00 H new ATOM 111 N SER A 9 9.829 4.894 4.889 1.00 0.00 N ATOM 112 CA SER A 9 10.784 3.756 4.790 1.00 0.00 C ATOM 113 C SER A 9 10.094 2.604 4.059 1.00 0.00 C ATOM 114 O SER A 9 9.162 2.807 3.312 1.00 0.00 O ATOM 115 CB SER A 9 11.193 3.307 6.192 1.00 0.00 C ATOM 116 OG SER A 9 11.451 4.452 6.996 1.00 0.00 O ATOM 0 H SER A 9 9.089 4.780 5.581 1.00 0.00 H new ATOM 0 HA SER A 9 11.676 4.062 4.243 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.402 2.705 6.639 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.081 2.677 6.140 1.00 0.00 H new ATOM 0 HG SER A 9 11.712 4.167 7.897 1.00 0.00 H new ATOM 122 N ILE A 10 10.535 1.395 4.264 1.00 0.00 N ATOM 123 CA ILE A 10 9.886 0.247 3.570 1.00 0.00 C ATOM 124 C ILE A 10 8.964 -0.488 4.549 1.00 0.00 C ATOM 125 O ILE A 10 9.415 -1.109 5.491 1.00 0.00 O ATOM 126 CB ILE A 10 10.961 -0.708 3.047 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.650 -0.075 1.835 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.316 -2.031 2.630 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.864 -0.914 1.434 1.00 0.00 C ATOM 0 H ILE A 10 11.312 1.152 4.878 1.00 0.00 H new ATOM 0 HA ILE A 10 9.296 0.614 2.730 1.00 0.00 H new ATOM 0 HB ILE A 10 11.694 -0.896 3.832 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.951 -0.008 1.001 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.961 0.942 2.072 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.084 -2.709 2.258 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.820 -2.481 3.490 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.583 -1.847 1.844 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.351 -0.460 0.571 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.567 -0.958 2.266 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.541 -1.923 1.179 1.00 0.00 H new ATOM 141 N CYS A 11 7.676 -0.418 4.335 1.00 0.00 N ATOM 142 CA CYS A 11 6.732 -1.113 5.256 1.00 0.00 C ATOM 143 C CYS A 11 6.607 -2.583 4.843 1.00 0.00 C ATOM 144 O CYS A 11 7.091 -2.987 3.805 1.00 0.00 O ATOM 145 CB CYS A 11 5.359 -0.416 5.211 1.00 0.00 C ATOM 146 SG CYS A 11 4.406 -0.957 3.765 1.00 0.00 S ATOM 0 H CYS A 11 7.239 0.089 3.565 1.00 0.00 H new ATOM 0 HA CYS A 11 7.110 -1.067 6.277 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.803 -0.639 6.122 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.496 0.665 5.178 1.00 0.00 H new ATOM 151 N SER A 12 5.976 -3.390 5.651 1.00 0.00 N ATOM 152 CA SER A 12 5.840 -4.833 5.304 1.00 0.00 C ATOM 153 C SER A 12 4.511 -5.074 4.580 1.00 0.00 C ATOM 154 O SER A 12 3.590 -4.288 4.668 1.00 0.00 O ATOM 155 CB SER A 12 5.882 -5.669 6.584 1.00 0.00 C ATOM 156 OG SER A 12 5.489 -4.859 7.685 1.00 0.00 O ATOM 0 H SER A 12 5.549 -3.113 6.535 1.00 0.00 H new ATOM 0 HA SER A 12 6.661 -5.123 4.649 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.217 -6.528 6.494 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.887 -6.059 6.745 1.00 0.00 H new ATOM 0 HG SER A 12 5.513 -5.391 8.508 1.00 0.00 H new ATOM 162 N LEU A 13 4.412 -6.164 3.863 1.00 0.00 N ATOM 163 CA LEU A 13 3.149 -6.469 3.130 1.00 0.00 C ATOM 164 C LEU A 13 2.020 -6.691 4.142 1.00 0.00 C ATOM 165 O LEU A 13 0.862 -6.456 3.857 1.00 0.00 O ATOM 166 CB LEU A 13 3.347 -7.740 2.296 1.00 0.00 C ATOM 167 CG LEU A 13 2.643 -7.597 0.945 1.00 0.00 C ATOM 168 CD1 LEU A 13 1.130 -7.539 1.162 1.00 0.00 C ATOM 169 CD2 LEU A 13 3.107 -6.313 0.252 1.00 0.00 C ATOM 0 H LEU A 13 5.153 -6.856 3.754 1.00 0.00 H new ATOM 0 HA LEU A 13 2.891 -5.638 2.474 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.411 -7.922 2.143 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.950 -8.602 2.832 1.00 0.00 H new ATOM 0 HG LEU A 13 2.890 -8.454 0.319 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.628 -7.437 0.200 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.797 -8.455 1.650 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.885 -6.683 1.791 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.603 -6.216 -0.709 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.864 -5.454 0.877 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.185 -6.354 0.094 1.00 0.00 H new ATOM 181 N TYR A 14 2.351 -7.141 5.320 1.00 0.00 N ATOM 182 CA TYR A 14 1.305 -7.379 6.357 1.00 0.00 C ATOM 183 C TYR A 14 0.618 -6.057 6.698 1.00 0.00 C ATOM 184 O TYR A 14 -0.490 -6.031 7.199 1.00 0.00 O ATOM 185 CB TYR A 14 1.957 -7.950 7.616 1.00 0.00 C ATOM 186 CG TYR A 14 0.911 -8.136 8.688 1.00 0.00 C ATOM 187 CD1 TYR A 14 0.053 -9.241 8.644 1.00 0.00 C ATOM 188 CD2 TYR A 14 0.799 -7.204 9.726 1.00 0.00 C ATOM 189 CE1 TYR A 14 -0.919 -9.414 9.637 1.00 0.00 C ATOM 190 CE2 TYR A 14 -0.171 -7.377 10.721 1.00 0.00 C ATOM 191 CZ TYR A 14 -1.030 -8.482 10.677 1.00 0.00 C ATOM 192 OH TYR A 14 -1.987 -8.652 11.657 1.00 0.00 O ATOM 0 H TYR A 14 3.305 -7.355 5.612 1.00 0.00 H new ATOM 0 HA TYR A 14 0.569 -8.086 5.975 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.434 -8.904 7.390 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.739 -7.278 7.969 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.141 -9.961 7.844 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.461 -6.351 9.760 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.583 -10.265 9.601 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.257 -6.658 11.522 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.928 -7.917 12.303 1.00 0.00 H new ATOM 202 N GLN A 15 1.269 -4.960 6.437 1.00 0.00 N ATOM 203 CA GLN A 15 0.662 -3.637 6.751 1.00 0.00 C ATOM 204 C GLN A 15 -0.480 -3.344 5.774 1.00 0.00 C ATOM 205 O GLN A 15 -1.567 -2.973 6.169 1.00 0.00 O ATOM 206 CB GLN A 15 1.727 -2.546 6.627 1.00 0.00 C ATOM 207 CG GLN A 15 2.905 -2.877 7.549 1.00 0.00 C ATOM 208 CD GLN A 15 3.204 -1.675 8.444 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.243 -1.057 8.323 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.332 -1.316 9.346 1.00 0.00 N ATOM 0 H GLN A 15 2.198 -4.922 6.018 1.00 0.00 H new ATOM 0 HA GLN A 15 0.270 -3.655 7.768 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.069 -2.472 5.595 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.304 -1.577 6.893 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.669 -3.749 8.159 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.784 -3.131 6.957 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.460 -1.835 9.447 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.523 -0.516 9.950 1.00 0.00 H new ATOM 219 N LEU A 16 -0.242 -3.501 4.501 1.00 0.00 N ATOM 220 CA LEU A 16 -1.316 -3.223 3.504 1.00 0.00 C ATOM 221 C LEU A 16 -2.428 -4.267 3.630 1.00 0.00 C ATOM 222 O LEU A 16 -3.456 -4.168 2.991 1.00 0.00 O ATOM 223 CB LEU A 16 -0.731 -3.267 2.089 1.00 0.00 C ATOM 224 CG LEU A 16 0.502 -2.358 1.994 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.727 -1.970 0.533 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.287 -1.085 2.818 1.00 0.00 C ATOM 0 H LEU A 16 0.647 -3.809 4.108 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.730 -2.233 3.695 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.457 -4.291 1.833 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.483 -2.948 1.367 1.00 0.00 H new ATOM 0 HG LEU A 16 1.368 -2.894 2.381 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.602 -1.324 0.459 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.888 -2.869 -0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.149 -1.440 0.158 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.169 -0.449 2.742 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.582 -0.548 2.437 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.120 -1.351 3.862 1.00 0.00 H new ATOM 238 N GLU A 17 -2.239 -5.264 4.450 1.00 0.00 N ATOM 239 CA GLU A 17 -3.295 -6.301 4.611 1.00 0.00 C ATOM 240 C GLU A 17 -4.524 -5.660 5.259 1.00 0.00 C ATOM 241 O GLU A 17 -5.637 -6.112 5.085 1.00 0.00 O ATOM 242 CB GLU A 17 -2.774 -7.430 5.500 1.00 0.00 C ATOM 243 CG GLU A 17 -1.716 -8.227 4.736 1.00 0.00 C ATOM 244 CD GLU A 17 -1.556 -9.607 5.375 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.538 -9.676 6.593 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.456 -10.572 4.634 1.00 0.00 O ATOM 0 H GLU A 17 -1.401 -5.405 5.014 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.563 -6.710 3.637 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.347 -7.020 6.415 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.595 -8.083 5.796 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.008 -8.330 3.691 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.764 -7.695 4.750 1.00 0.00 H new ATOM 253 N ASN A 18 -4.326 -4.605 6.000 1.00 0.00 N ATOM 254 CA ASN A 18 -5.478 -3.927 6.658 1.00 0.00 C ATOM 255 C ASN A 18 -6.306 -3.195 5.601 1.00 0.00 C ATOM 256 O ASN A 18 -7.445 -2.835 5.828 1.00 0.00 O ATOM 257 CB ASN A 18 -4.958 -2.916 7.684 1.00 0.00 C ATOM 258 CG ASN A 18 -3.989 -3.612 8.642 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.758 -4.801 8.537 1.00 0.00 O ATOM 260 ND2 ASN A 18 -3.407 -2.915 9.580 1.00 0.00 N ATOM 0 H ASN A 18 -3.415 -4.183 6.178 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.098 -4.669 7.160 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.455 -2.093 7.176 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.791 -2.486 8.241 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.759 -3.368 10.224 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.600 -1.917 9.669 1.00 0.00 H new ATOM 267 N TYR A 19 -5.738 -2.966 4.448 1.00 0.00 N ATOM 268 CA TYR A 19 -6.487 -2.254 3.373 1.00 0.00 C ATOM 269 C TYR A 19 -7.382 -3.239 2.614 1.00 0.00 C ATOM 270 O TYR A 19 -7.910 -2.926 1.568 1.00 0.00 O ATOM 271 CB TYR A 19 -5.492 -1.604 2.408 1.00 0.00 C ATOM 272 CG TYR A 19 -5.141 -0.234 2.915 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.988 0.846 2.648 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.975 -0.042 3.659 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.672 2.122 3.127 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.655 1.231 4.136 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.503 2.315 3.872 1.00 0.00 C ATOM 278 OH TYR A 19 -4.185 3.570 4.346 1.00 0.00 O ATOM 0 H TYR A 19 -4.787 -3.241 4.204 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.115 -1.484 3.821 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.594 -2.216 2.325 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.925 -1.536 1.410 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.888 0.695 2.071 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.322 -0.877 3.865 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.328 2.955 2.923 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.752 1.380 4.710 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.974 3.515 5.301 1.00 0.00 H new ATOM 288 N CYS A 20 -7.565 -4.420 3.139 1.00 0.00 N ATOM 289 CA CYS A 20 -8.435 -5.416 2.450 1.00 0.00 C ATOM 290 C CYS A 20 -9.822 -5.406 3.098 1.00 0.00 C ATOM 291 O CYS A 20 -9.956 -5.248 4.294 1.00 0.00 O ATOM 292 CB CYS A 20 -7.830 -6.810 2.589 1.00 0.00 C ATOM 293 SG CYS A 20 -7.501 -7.515 0.952 1.00 0.00 S ATOM 0 H CYS A 20 -7.150 -4.738 4.015 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.515 -5.157 1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.905 -6.757 3.163 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.512 -7.457 3.141 1.00 0.00 H new ATOM 298 N ASN A 21 -10.852 -5.577 2.316 1.00 0.00 N ATOM 299 CA ASN A 21 -12.226 -5.581 2.893 1.00 0.00 C ATOM 300 C ASN A 21 -12.430 -6.852 3.719 1.00 0.00 C ATOM 301 O ASN A 21 -11.761 -7.832 3.432 1.00 0.00 O ATOM 302 CB ASN A 21 -13.256 -5.537 1.760 1.00 0.00 C ATOM 303 CG ASN A 21 -14.252 -4.404 2.015 1.00 0.00 C ATOM 304 OD1 ASN A 21 -14.132 -3.335 1.449 1.00 0.00 O ATOM 305 ND2 ASN A 21 -15.238 -4.591 2.850 1.00 0.00 N ATOM 306 OXT ASN A 21 -13.246 -6.824 4.623 1.00 0.00 O ATOM 0 H ASN A 21 -10.802 -5.714 1.306 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.353 -4.708 3.533 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.754 -5.385 0.804 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.782 -6.490 1.696 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -15.906 -3.841 3.026 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -15.340 -5.487 3.326 1.00 0.00 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 6.450 -9.022 -5.990 1.00 0.00 N ATOM 315 CA PHE B 1 5.985 -8.390 -4.723 1.00 0.00 C ATOM 316 C PHE B 1 7.198 -7.956 -3.894 1.00 0.00 C ATOM 317 O PHE B 1 7.339 -8.305 -2.740 1.00 0.00 O ATOM 318 CB PHE B 1 5.134 -9.395 -3.932 1.00 0.00 C ATOM 319 CG PHE B 1 6.024 -10.416 -3.258 1.00 0.00 C ATOM 320 CD1 PHE B 1 7.024 -11.072 -3.988 1.00 0.00 C ATOM 321 CD2 PHE B 1 5.846 -10.704 -1.900 1.00 0.00 C ATOM 322 CE1 PHE B 1 7.845 -12.014 -3.358 1.00 0.00 C ATOM 323 CE2 PHE B 1 6.667 -11.647 -1.271 1.00 0.00 C ATOM 324 CZ PHE B 1 7.667 -12.303 -2.001 1.00 0.00 C ATOM 0 H1 PHE B 1 6.028 -8.526 -6.801 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.487 -8.961 -6.048 1.00 0.00 H new ATOM 0 H3 PHE B 1 6.161 -10.021 -6.006 1.00 0.00 H new ATOM 0 HA PHE B 1 5.379 -7.513 -4.950 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.539 -8.870 -3.184 1.00 0.00 H new ATOM 0 HB3 PHE B 1 4.435 -9.896 -4.601 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.161 -10.851 -5.036 1.00 0.00 H new ATOM 0 HD2 PHE B 1 5.075 -10.199 -1.337 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.617 -12.518 -3.920 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.530 -11.869 -0.223 1.00 0.00 H new ATOM 0 HZ PHE B 1 8.300 -13.031 -1.516 1.00 0.00 H new ATOM 336 N VAL B 2 8.078 -7.190 -4.478 1.00 0.00 N ATOM 337 CA VAL B 2 9.280 -6.735 -3.729 1.00 0.00 C ATOM 338 C VAL B 2 8.900 -5.565 -2.817 1.00 0.00 C ATOM 339 O VAL B 2 8.005 -4.799 -3.114 1.00 0.00 O ATOM 340 CB VAL B 2 10.352 -6.285 -4.720 1.00 0.00 C ATOM 341 CG1 VAL B 2 11.624 -5.899 -3.962 1.00 0.00 C ATOM 342 CG2 VAL B 2 10.663 -7.432 -5.685 1.00 0.00 C ATOM 0 H VAL B 2 8.015 -6.860 -5.441 1.00 0.00 H new ATOM 0 HA VAL B 2 9.666 -7.555 -3.123 1.00 0.00 H new ATOM 0 HB VAL B 2 9.990 -5.423 -5.280 1.00 0.00 H new ATOM 0 HG11 VAL B 2 12.387 -5.578 -4.671 1.00 0.00 H new ATOM 0 HG12 VAL B 2 11.404 -5.084 -3.273 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.989 -6.760 -3.401 1.00 0.00 H new ATOM 0 HG21 VAL B 2 11.428 -7.114 -6.394 1.00 0.00 H new ATOM 0 HG22 VAL B 2 11.025 -8.293 -5.123 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.758 -7.707 -6.227 1.00 0.00 H new ATOM 352 N ASN B 3 9.572 -5.426 -1.707 1.00 0.00 N ATOM 353 CA ASN B 3 9.248 -4.312 -0.774 1.00 0.00 C ATOM 354 C ASN B 3 10.002 -3.051 -1.203 1.00 0.00 C ATOM 355 O ASN B 3 11.214 -2.992 -1.151 1.00 0.00 O ATOM 356 CB ASN B 3 9.667 -4.702 0.645 1.00 0.00 C ATOM 357 CG ASN B 3 11.078 -5.293 0.614 1.00 0.00 C ATOM 358 OD1 ASN B 3 12.102 -4.522 0.864 1.00 0.00 O flip ATOM 359 ND2 ASN B 3 11.252 -6.469 0.361 1.00 0.00 N flip ATOM 0 H ASN B 3 10.332 -6.037 -1.406 1.00 0.00 H new ATOM 0 HA ASN B 3 8.176 -4.117 -0.796 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.641 -3.829 1.297 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.966 -5.428 1.057 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.453 -7.072 0.166 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.197 -6.853 0.344 1.00 0.00 H new ATOM 366 N GLN B 4 9.293 -2.039 -1.623 1.00 0.00 N ATOM 367 CA GLN B 4 9.965 -0.782 -2.052 1.00 0.00 C ATOM 368 C GLN B 4 9.261 0.416 -1.411 1.00 0.00 C ATOM 369 O GLN B 4 8.245 0.275 -0.763 1.00 0.00 O ATOM 370 CB GLN B 4 9.890 -0.658 -3.575 1.00 0.00 C ATOM 371 CG GLN B 4 10.244 -2.002 -4.214 1.00 0.00 C ATOM 372 CD GLN B 4 9.010 -2.578 -4.912 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.844 -2.481 -4.332 1.00 0.00 O flip ATOM 374 NE2 GLN B 4 9.107 -3.119 -5.993 1.00 0.00 N flip ATOM 0 H GLN B 4 8.275 -2.030 -1.687 1.00 0.00 H new ATOM 0 HA GLN B 4 11.009 -0.803 -1.739 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.888 -0.352 -3.877 1.00 0.00 H new ATOM 0 HB3 GLN B 4 10.577 0.114 -3.922 1.00 0.00 H new ATOM 0 HG2 GLN B 4 11.054 -1.873 -4.932 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.601 -2.696 -3.453 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.018 -3.194 -6.446 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.278 -3.499 -6.450 1.00 0.00 H new ATOM 383 N HIS B 5 9.793 1.595 -1.586 1.00 0.00 N ATOM 384 CA HIS B 5 9.150 2.795 -0.985 1.00 0.00 C ATOM 385 C HIS B 5 7.856 3.109 -1.738 1.00 0.00 C ATOM 386 O HIS B 5 7.844 3.240 -2.946 1.00 0.00 O ATOM 387 CB HIS B 5 10.098 3.992 -1.082 1.00 0.00 C ATOM 388 CG HIS B 5 11.245 3.802 -0.126 1.00 0.00 C ATOM 389 ND1 HIS B 5 11.078 3.234 1.126 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.581 4.104 -0.225 1.00 0.00 C ATOM 391 CE1 HIS B 5 12.282 3.211 1.725 1.00 0.00 C ATOM 392 NE2 HIS B 5 13.234 3.730 0.944 1.00 0.00 N ATOM 0 H HIS B 5 10.644 1.778 -2.118 1.00 0.00 H new ATOM 0 HA HIS B 5 8.925 2.597 0.063 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.472 4.091 -2.101 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.564 4.913 -0.847 1.00 0.00 H new ATOM 0 HD1 HIS B 5 10.201 2.895 1.522 1.00 0.00 H new ATOM 0 HD2 HIS B 5 13.053 4.563 -1.081 1.00 0.00 H new ATOM 0 HE1 HIS B 5 12.458 2.821 2.716 1.00 0.00 H new ATOM 400 N LEU B 6 6.764 3.226 -1.035 1.00 0.00 N ATOM 401 CA LEU B 6 5.470 3.526 -1.707 1.00 0.00 C ATOM 402 C LEU B 6 5.077 4.981 -1.446 1.00 0.00 C ATOM 403 O LEU B 6 4.339 5.279 -0.526 1.00 0.00 O ATOM 404 CB LEU B 6 4.389 2.597 -1.158 1.00 0.00 C ATOM 405 CG LEU B 6 4.957 1.183 -1.024 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.841 0.218 -0.623 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.551 0.745 -2.363 1.00 0.00 C ATOM 0 H LEU B 6 6.712 3.126 -0.021 1.00 0.00 H new ATOM 0 HA LEU B 6 5.574 3.371 -2.781 1.00 0.00 H new ATOM 0 HB2 LEU B 6 4.043 2.956 -0.188 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.525 2.593 -1.823 1.00 0.00 H new ATOM 0 HG LEU B 6 5.734 1.176 -0.260 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.247 -0.789 -0.528 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.416 0.529 0.331 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.063 0.225 -1.386 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.956 -0.263 -2.269 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.773 0.754 -3.126 1.00 0.00 H new ATOM 0 HD23 LEU B 6 6.348 1.431 -2.649 1.00 0.00 H new ATOM 419 N CYS B 7 5.562 5.887 -2.247 1.00 0.00 N ATOM 420 CA CYS B 7 5.213 7.322 -2.046 1.00 0.00 C ATOM 421 C CYS B 7 4.300 7.788 -3.181 1.00 0.00 C ATOM 422 O CYS B 7 4.670 7.769 -4.337 1.00 0.00 O ATOM 423 CB CYS B 7 6.494 8.159 -2.045 1.00 0.00 C ATOM 424 SG CYS B 7 7.454 7.798 -0.554 1.00 0.00 S ATOM 0 H CYS B 7 6.185 5.697 -3.032 1.00 0.00 H new ATOM 0 HA CYS B 7 4.697 7.443 -1.093 1.00 0.00 H new ATOM 0 HB2 CYS B 7 7.086 7.938 -2.933 1.00 0.00 H new ATOM 0 HB3 CYS B 7 6.247 9.220 -2.083 1.00 0.00 H new ATOM 429 N GLY B 8 3.106 8.208 -2.859 1.00 0.00 N ATOM 430 CA GLY B 8 2.170 8.673 -3.919 1.00 0.00 C ATOM 431 C GLY B 8 1.201 7.546 -4.280 1.00 0.00 C ATOM 432 O GLY B 8 0.830 6.743 -3.447 1.00 0.00 O ATOM 0 H GLY B 8 2.740 8.249 -1.908 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.616 9.545 -3.572 1.00 0.00 H new ATOM 0 HA3 GLY B 8 2.729 8.982 -4.802 1.00 0.00 H new ATOM 436 N SER B 9 0.784 7.481 -5.516 1.00 0.00 N ATOM 437 CA SER B 9 -0.163 6.408 -5.929 1.00 0.00 C ATOM 438 C SER B 9 0.577 5.069 -5.999 1.00 0.00 C ATOM 439 O SER B 9 -0.014 4.036 -6.245 1.00 0.00 O ATOM 440 CB SER B 9 -0.738 6.740 -7.306 1.00 0.00 C ATOM 441 OG SER B 9 -1.831 7.635 -7.155 1.00 0.00 O ATOM 0 H SER B 9 1.059 8.126 -6.257 1.00 0.00 H new ATOM 0 HA SER B 9 -0.971 6.339 -5.201 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.031 7.189 -7.935 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.066 5.828 -7.805 1.00 0.00 H new ATOM 0 HG SER B 9 -2.201 7.851 -8.036 1.00 0.00 H new ATOM 447 N HIS B 10 1.864 5.079 -5.791 1.00 0.00 N ATOM 448 CA HIS B 10 2.636 3.806 -5.853 1.00 0.00 C ATOM 449 C HIS B 10 2.161 2.859 -4.750 1.00 0.00 C ATOM 450 O HIS B 10 2.201 1.655 -4.898 1.00 0.00 O ATOM 451 CB HIS B 10 4.123 4.103 -5.669 1.00 0.00 C ATOM 452 CG HIS B 10 4.804 4.084 -7.010 1.00 0.00 C ATOM 453 ND1 HIS B 10 4.192 4.568 -8.156 1.00 0.00 N ATOM 454 CD2 HIS B 10 6.042 3.639 -7.404 1.00 0.00 C ATOM 455 CE1 HIS B 10 5.054 4.402 -9.175 1.00 0.00 C ATOM 456 NE2 HIS B 10 6.196 3.841 -8.772 1.00 0.00 N ATOM 0 H HIS B 10 2.414 5.912 -5.581 1.00 0.00 H new ATOM 0 HA HIS B 10 2.477 3.334 -6.823 1.00 0.00 H new ATOM 0 HB2 HIS B 10 4.255 5.076 -5.195 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.574 3.363 -5.009 1.00 0.00 H new ATOM 0 HD2 HIS B 10 6.782 3.200 -6.752 1.00 0.00 H new ATOM 0 HE1 HIS B 10 4.847 4.688 -10.196 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.008 3.610 -9.344 1.00 0.00 H new ATOM 464 N LEU B 11 1.712 3.388 -3.644 1.00 0.00 N ATOM 465 CA LEU B 11 1.240 2.502 -2.544 1.00 0.00 C ATOM 466 C LEU B 11 -0.043 1.792 -2.977 1.00 0.00 C ATOM 467 O LEU B 11 -0.319 0.688 -2.555 1.00 0.00 O ATOM 468 CB LEU B 11 0.974 3.329 -1.286 1.00 0.00 C ATOM 469 CG LEU B 11 1.232 2.465 -0.049 1.00 0.00 C ATOM 470 CD1 LEU B 11 1.965 3.297 1.011 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.106 1.967 0.508 1.00 0.00 C ATOM 0 H LEU B 11 1.652 4.389 -3.456 1.00 0.00 H new ATOM 0 HA LEU B 11 2.008 1.761 -2.324 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.619 4.207 -1.271 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.055 3.689 -1.284 1.00 0.00 H new ATOM 0 HG LEU B 11 1.850 1.608 -0.319 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.149 2.683 1.892 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.915 3.646 0.607 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.352 4.155 1.288 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.073 1.351 1.389 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.726 2.820 0.782 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.618 1.375 -0.250 1.00 0.00 H new ATOM 483 N VAL B 12 -0.825 2.403 -3.826 1.00 0.00 N ATOM 484 CA VAL B 12 -2.073 1.733 -4.285 1.00 0.00 C ATOM 485 C VAL B 12 -1.689 0.527 -5.137 1.00 0.00 C ATOM 486 O VAL B 12 -2.427 -0.430 -5.252 1.00 0.00 O ATOM 487 CB VAL B 12 -2.917 2.702 -5.113 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.122 1.957 -5.691 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.406 3.839 -4.213 1.00 0.00 C ATOM 0 H VAL B 12 -0.655 3.329 -4.218 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.658 1.414 -3.423 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.317 3.111 -5.926 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.726 2.645 -6.282 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.775 1.142 -6.326 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.724 1.553 -4.877 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.009 4.533 -4.799 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.009 3.428 -3.403 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.549 4.366 -3.795 1.00 0.00 H new ATOM 499 N GLU B 13 -0.524 0.565 -5.726 1.00 0.00 N ATOM 500 CA GLU B 13 -0.072 -0.581 -6.563 1.00 0.00 C ATOM 501 C GLU B 13 0.297 -1.741 -5.639 1.00 0.00 C ATOM 502 O GLU B 13 0.360 -2.883 -6.049 1.00 0.00 O ATOM 503 CB GLU B 13 1.148 -0.163 -7.385 1.00 0.00 C ATOM 504 CG GLU B 13 0.692 0.676 -8.580 1.00 0.00 C ATOM 505 CD GLU B 13 1.067 -0.039 -9.879 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.238 -0.333 -10.054 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.176 -0.280 -10.678 1.00 0.00 O ATOM 0 H GLU B 13 0.134 1.342 -5.663 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.867 -0.888 -7.243 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.838 0.410 -6.766 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.687 -1.045 -7.730 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.386 0.833 -8.537 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.159 1.660 -8.546 1.00 0.00 H new ATOM 514 N ALA B 14 0.522 -1.453 -4.387 1.00 0.00 N ATOM 515 CA ALA B 14 0.867 -2.529 -3.418 1.00 0.00 C ATOM 516 C ALA B 14 -0.392 -2.908 -2.642 1.00 0.00 C ATOM 517 O ALA B 14 -0.506 -3.997 -2.116 1.00 0.00 O ATOM 518 CB ALA B 14 1.933 -2.020 -2.447 1.00 0.00 C ATOM 0 H ALA B 14 0.481 -0.513 -3.992 1.00 0.00 H new ATOM 0 HA ALA B 14 1.254 -3.399 -3.948 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.185 -2.808 -1.738 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.825 -1.734 -3.004 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.549 -1.155 -1.906 1.00 0.00 H new ATOM 524 N LEU B 15 -1.342 -2.014 -2.571 1.00 0.00 N ATOM 525 CA LEU B 15 -2.600 -2.314 -1.834 1.00 0.00 C ATOM 526 C LEU B 15 -3.442 -3.292 -2.657 1.00 0.00 C ATOM 527 O LEU B 15 -3.781 -4.367 -2.202 1.00 0.00 O ATOM 528 CB LEU B 15 -3.389 -1.020 -1.616 1.00 0.00 C ATOM 529 CG LEU B 15 -2.612 -0.108 -0.668 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.291 1.262 -0.600 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.586 -0.731 0.728 1.00 0.00 C ATOM 0 H LEU B 15 -1.299 -1.087 -2.994 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.361 -2.757 -0.867 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.555 -0.517 -2.569 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.371 -1.245 -1.199 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.593 0.011 -1.035 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.735 1.911 0.077 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.312 1.708 -1.595 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.311 1.145 -0.234 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.032 -0.082 1.406 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.606 -0.850 1.092 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.101 -1.706 0.682 1.00 0.00 H new ATOM 543 N HIS B 16 -3.774 -2.934 -3.868 1.00 0.00 N ATOM 544 CA HIS B 16 -4.584 -3.854 -4.715 1.00 0.00 C ATOM 545 C HIS B 16 -3.852 -5.192 -4.818 1.00 0.00 C ATOM 546 O HIS B 16 -4.456 -6.242 -4.903 1.00 0.00 O ATOM 547 CB HIS B 16 -4.768 -3.245 -6.112 1.00 0.00 C ATOM 548 CG HIS B 16 -3.515 -3.429 -6.924 1.00 0.00 C ATOM 549 ND1 HIS B 16 -2.225 -3.040 -6.697 1.00 0.00 N flip ATOM 550 CD2 HIS B 16 -3.506 -4.093 -8.139 1.00 0.00 C flip ATOM 551 CE1 HIS B 16 -1.416 -3.452 -7.751 1.00 0.00 C flip ATOM 552 NE2 HIS B 16 -2.240 -4.083 -8.595 1.00 0.00 N flip ATOM 0 H HIS B 16 -3.520 -2.048 -4.305 1.00 0.00 H new ATOM 0 HA HIS B 16 -5.567 -4.005 -4.270 1.00 0.00 H new ATOM 0 HB2 HIS B 16 -5.610 -3.719 -6.616 1.00 0.00 H new ATOM 0 HB3 HIS B 16 -5.003 -2.184 -6.027 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -4.359 -4.537 -8.631 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -0.353 -3.296 -7.863 1.00 0.00 H new ATOM 0 HE2 HIS B 16 -1.945 -4.505 -9.476 1.00 0.00 H new ATOM 560 N LEU B 17 -2.549 -5.153 -4.804 1.00 0.00 N ATOM 561 CA LEU B 17 -1.764 -6.411 -4.888 1.00 0.00 C ATOM 562 C LEU B 17 -2.074 -7.272 -3.665 1.00 0.00 C ATOM 563 O LEU B 17 -2.176 -8.478 -3.750 1.00 0.00 O ATOM 564 CB LEU B 17 -0.273 -6.071 -4.909 1.00 0.00 C ATOM 565 CG LEU B 17 0.530 -7.311 -5.298 1.00 0.00 C ATOM 566 CD1 LEU B 17 0.091 -7.792 -6.681 1.00 0.00 C ATOM 567 CD2 LEU B 17 2.016 -6.956 -5.329 1.00 0.00 C ATOM 0 H LEU B 17 -1.994 -4.300 -4.738 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.026 -6.955 -5.796 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.083 -5.265 -5.618 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.043 -5.714 -3.929 1.00 0.00 H new ATOM 0 HG LEU B 17 0.357 -8.103 -4.570 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.665 -8.677 -6.958 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.970 -8.039 -6.660 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.265 -7.003 -7.413 1.00 0.00 H new ATOM 0 HD21 LEU B 17 2.595 -7.837 -5.606 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.186 -6.165 -6.060 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.329 -6.612 -4.343 1.00 0.00 H new ATOM 579 N VAL B 18 -2.230 -6.652 -2.526 1.00 0.00 N ATOM 580 CA VAL B 18 -2.540 -7.422 -1.294 1.00 0.00 C ATOM 581 C VAL B 18 -3.997 -7.888 -1.348 1.00 0.00 C ATOM 582 O VAL B 18 -4.391 -8.815 -0.669 1.00 0.00 O ATOM 583 CB VAL B 18 -2.342 -6.523 -0.071 1.00 0.00 C ATOM 584 CG1 VAL B 18 -2.251 -7.385 1.189 1.00 0.00 C ATOM 585 CG2 VAL B 18 -1.050 -5.721 -0.235 1.00 0.00 C ATOM 0 H VAL B 18 -2.155 -5.643 -2.399 1.00 0.00 H new ATOM 0 HA VAL B 18 -1.878 -8.285 -1.223 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.187 -5.840 0.019 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -2.110 -6.744 2.059 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -3.171 -7.958 1.305 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.407 -8.069 1.102 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.907 -5.080 0.635 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.206 -6.405 -0.325 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -1.115 -5.106 -1.132 1.00 0.00 H new ATOM 595 N CYS B 19 -4.802 -7.243 -2.151 1.00 0.00 N ATOM 596 CA CYS B 19 -6.234 -7.639 -2.246 1.00 0.00 C ATOM 597 C CYS B 19 -6.555 -8.060 -3.684 1.00 0.00 C ATOM 598 O CYS B 19 -6.532 -9.228 -4.018 1.00 0.00 O ATOM 599 CB CYS B 19 -7.112 -6.451 -1.847 1.00 0.00 C ATOM 600 SG CYS B 19 -6.751 -5.988 -0.133 1.00 0.00 S ATOM 0 H CYS B 19 -4.528 -6.460 -2.744 1.00 0.00 H new ATOM 0 HA CYS B 19 -6.429 -8.477 -1.576 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.925 -5.607 -2.511 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.165 -6.711 -1.951 1.00 0.00 H new ATOM 605 N GLY B 20 -6.856 -7.119 -4.539 1.00 0.00 N ATOM 606 CA GLY B 20 -7.176 -7.470 -5.952 1.00 0.00 C ATOM 607 C GLY B 20 -8.683 -7.691 -6.093 1.00 0.00 C ATOM 608 O GLY B 20 -9.474 -6.794 -5.882 1.00 0.00 O ATOM 0 H GLY B 20 -6.894 -6.124 -4.320 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.851 -6.672 -6.619 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -6.636 -8.370 -6.246 1.00 0.00 H new ATOM 612 N GLU B 21 -9.085 -8.880 -6.449 1.00 0.00 N ATOM 613 CA GLU B 21 -10.540 -9.159 -6.605 1.00 0.00 C ATOM 614 C GLU B 21 -11.286 -8.701 -5.350 1.00 0.00 C ATOM 615 O GLU B 21 -12.426 -8.284 -5.411 1.00 0.00 O ATOM 616 CB GLU B 21 -10.750 -10.662 -6.804 1.00 0.00 C ATOM 617 CG GLU B 21 -10.086 -11.103 -8.109 1.00 0.00 C ATOM 618 CD GLU B 21 -9.475 -12.495 -7.927 1.00 0.00 C ATOM 619 OE1 GLU B 21 -10.021 -13.263 -7.155 1.00 0.00 O ATOM 620 OE2 GLU B 21 -8.471 -12.765 -8.564 1.00 0.00 O ATOM 0 H GLU B 21 -8.469 -9.670 -6.639 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.923 -8.619 -7.471 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.327 -11.213 -5.964 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -11.815 -10.890 -6.831 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -10.819 -11.119 -8.915 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -9.313 -10.390 -8.395 1.00 0.00 H new ATOM 627 N ARG B 22 -10.653 -8.774 -4.211 1.00 0.00 N ATOM 628 CA ARG B 22 -11.329 -8.342 -2.954 1.00 0.00 C ATOM 629 C ARG B 22 -11.467 -6.820 -2.944 1.00 0.00 C ATOM 630 O ARG B 22 -12.488 -6.283 -2.564 1.00 0.00 O ATOM 631 CB ARG B 22 -10.495 -8.782 -1.750 1.00 0.00 C ATOM 632 CG ARG B 22 -10.692 -10.281 -1.508 1.00 0.00 C ATOM 633 CD ARG B 22 -10.626 -10.569 -0.008 1.00 0.00 C ATOM 634 NE ARG B 22 -9.378 -11.322 0.297 1.00 0.00 N ATOM 635 CZ ARG B 22 -8.955 -11.421 1.531 1.00 0.00 C ATOM 636 NH1 ARG B 22 -9.619 -10.850 2.499 1.00 0.00 N ATOM 637 NH2 ARG B 22 -7.868 -12.090 1.793 1.00 0.00 N ATOM 0 H ARG B 22 -9.698 -9.114 -4.096 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.318 -8.798 -2.901 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -9.441 -8.568 -1.927 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -10.791 -8.219 -0.865 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -11.654 -10.601 -1.909 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -9.923 -10.849 -2.032 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -10.647 -9.635 0.554 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -11.497 -11.147 0.301 1.00 0.00 H new ATOM 0 HE ARG B 22 -8.852 -11.762 -0.458 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -10.469 -10.325 2.294 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -9.287 -10.928 3.460 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -7.348 -12.535 1.037 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -7.537 -12.168 2.754 1.00 0.00 H new ATOM 651 N GLY B 23 -10.447 -6.118 -3.355 1.00 0.00 N ATOM 652 CA GLY B 23 -10.521 -4.629 -3.367 1.00 0.00 C ATOM 653 C GLY B 23 -9.943 -4.083 -2.061 1.00 0.00 C ATOM 654 O GLY B 23 -9.804 -4.794 -1.087 1.00 0.00 O ATOM 0 H GLY B 23 -9.565 -6.511 -3.683 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.966 -4.233 -4.217 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.556 -4.306 -3.483 1.00 0.00 H new ATOM 658 N PHE B 24 -9.603 -2.824 -2.031 1.00 0.00 N ATOM 659 CA PHE B 24 -9.031 -2.236 -0.788 1.00 0.00 C ATOM 660 C PHE B 24 -9.523 -0.798 -0.626 1.00 0.00 C ATOM 661 O PHE B 24 -9.898 -0.150 -1.584 1.00 0.00 O ATOM 662 CB PHE B 24 -7.504 -2.249 -0.876 1.00 0.00 C ATOM 663 CG PHE B 24 -7.073 -1.640 -2.185 1.00 0.00 C ATOM 664 CD1 PHE B 24 -7.175 -2.390 -3.356 1.00 0.00 C ATOM 665 CD2 PHE B 24 -6.572 -0.334 -2.228 1.00 0.00 C ATOM 666 CE1 PHE B 24 -6.779 -1.837 -4.578 1.00 0.00 C ATOM 667 CE2 PHE B 24 -6.174 0.222 -3.449 1.00 0.00 C ATOM 668 CZ PHE B 24 -6.278 -0.528 -4.626 1.00 0.00 C ATOM 0 H PHE B 24 -9.697 -2.177 -2.814 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.351 -2.824 0.072 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.076 -1.690 -0.044 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.133 -3.271 -0.798 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.560 -3.398 -3.319 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.493 0.244 -1.319 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.859 -2.418 -5.485 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.787 1.230 -3.483 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.973 -0.100 -5.569 1.00 0.00 H new ATOM 678 N PHE B 25 -9.519 -0.289 0.574 1.00 0.00 N ATOM 679 CA PHE B 25 -9.985 1.111 0.789 1.00 0.00 C ATOM 680 C PHE B 25 -8.780 2.007 1.076 1.00 0.00 C ATOM 681 O PHE B 25 -8.473 2.306 2.213 1.00 0.00 O ATOM 682 CB PHE B 25 -10.965 1.181 1.972 1.00 0.00 C ATOM 683 CG PHE B 25 -10.961 -0.119 2.744 1.00 0.00 C ATOM 684 CD1 PHE B 25 -9.914 -0.405 3.628 1.00 0.00 C ATOM 685 CD2 PHE B 25 -12.006 -1.033 2.578 1.00 0.00 C ATOM 686 CE1 PHE B 25 -9.912 -1.608 4.345 1.00 0.00 C ATOM 687 CE2 PHE B 25 -12.004 -2.236 3.293 1.00 0.00 C ATOM 688 CZ PHE B 25 -10.958 -2.524 4.177 1.00 0.00 C ATOM 0 H PHE B 25 -9.214 -0.780 1.414 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.498 1.451 -0.111 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.688 2.003 2.632 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -11.970 1.390 1.607 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.108 0.302 3.757 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -12.815 -0.811 1.898 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.104 -1.829 5.027 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.810 -2.943 3.162 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.957 -3.452 4.729 1.00 0.00 H new ATOM 698 N TYR B 26 -8.101 2.445 0.053 1.00 0.00 N ATOM 699 CA TYR B 26 -6.921 3.330 0.263 1.00 0.00 C ATOM 700 C TYR B 26 -7.411 4.691 0.759 1.00 0.00 C ATOM 701 O TYR B 26 -8.585 4.997 0.691 1.00 0.00 O ATOM 702 CB TYR B 26 -6.172 3.499 -1.062 1.00 0.00 C ATOM 703 CG TYR B 26 -4.847 4.190 -0.825 1.00 0.00 C ATOM 704 CD1 TYR B 26 -4.056 3.839 0.277 1.00 0.00 C ATOM 705 CD2 TYR B 26 -4.408 5.182 -1.710 1.00 0.00 C ATOM 706 CE1 TYR B 26 -2.830 4.480 0.492 1.00 0.00 C ATOM 707 CE2 TYR B 26 -3.183 5.822 -1.495 1.00 0.00 C ATOM 708 CZ TYR B 26 -2.392 5.472 -0.395 1.00 0.00 C ATOM 709 OH TYR B 26 -1.185 6.103 -0.183 1.00 0.00 O ATOM 0 H TYR B 26 -8.312 2.228 -0.921 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.248 2.891 0.999 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.006 2.525 -1.522 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.775 4.081 -1.758 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.392 3.074 0.961 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.016 5.454 -2.560 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.221 4.210 1.342 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.847 6.587 -2.179 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.311 7.074 -0.231 1.00 0.00 H new ATOM 719 N THR B 27 -6.530 5.508 1.263 1.00 0.00 N ATOM 720 CA THR B 27 -6.962 6.843 1.764 1.00 0.00 C ATOM 721 C THR B 27 -6.076 7.934 1.154 1.00 0.00 C ATOM 722 O THR B 27 -5.413 8.661 1.866 1.00 0.00 O ATOM 723 CB THR B 27 -6.838 6.874 3.288 1.00 0.00 C ATOM 724 OG1 THR B 27 -5.468 6.780 3.652 1.00 0.00 O ATOM 725 CG2 THR B 27 -7.608 5.700 3.890 1.00 0.00 C ATOM 0 H THR B 27 -5.533 5.311 1.350 1.00 0.00 H new ATOM 0 HA THR B 27 -7.998 7.022 1.478 1.00 0.00 H new ATOM 0 HB THR B 27 -7.252 7.808 3.666 1.00 0.00 H new ATOM 0 HG1 THR B 27 -4.982 7.554 3.298 1.00 0.00 H new ATOM 0 HG21 THR B 27 -7.518 5.724 4.976 1.00 0.00 H new ATOM 0 HG22 THR B 27 -8.659 5.773 3.611 1.00 0.00 H new ATOM 0 HG23 THR B 27 -7.197 4.764 3.513 1.00 0.00 H new ATOM 733 N PRO B 28 -6.097 8.012 -0.151 1.00 0.00 N ATOM 734 CA PRO B 28 -5.310 9.002 -0.919 1.00 0.00 C ATOM 735 C PRO B 28 -5.760 10.420 -0.559 1.00 0.00 C ATOM 736 O PRO B 28 -6.512 10.625 0.373 1.00 0.00 O ATOM 737 CB PRO B 28 -5.603 8.720 -2.398 1.00 0.00 C ATOM 738 CG PRO B 28 -6.641 7.584 -2.456 1.00 0.00 C ATOM 739 CD PRO B 28 -6.906 7.125 -1.018 1.00 0.00 C ATOM 0 HA PRO B 28 -4.245 8.925 -0.699 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -5.985 9.614 -2.890 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -4.691 8.433 -2.922 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -7.563 7.931 -2.923 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -6.269 6.756 -3.060 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -7.965 7.201 -0.773 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -6.621 6.082 -0.883 1.00 0.00 H new ATOM 747 N LYS B 29 -5.307 11.398 -1.292 1.00 0.00 N ATOM 748 CA LYS B 29 -5.711 12.800 -0.995 1.00 0.00 C ATOM 749 C LYS B 29 -6.612 13.314 -2.121 1.00 0.00 C ATOM 750 O LYS B 29 -6.572 14.474 -2.480 1.00 0.00 O ATOM 751 CB LYS B 29 -4.465 13.682 -0.891 1.00 0.00 C ATOM 752 CG LYS B 29 -4.191 14.003 0.579 1.00 0.00 C ATOM 753 CD LYS B 29 -3.804 15.477 0.719 1.00 0.00 C ATOM 754 CE LYS B 29 -2.498 15.734 -0.036 1.00 0.00 C ATOM 755 NZ LYS B 29 -1.698 16.756 0.693 1.00 0.00 N ATOM 0 H LYS B 29 -4.674 11.287 -2.084 1.00 0.00 H new ATOM 0 HA LYS B 29 -6.253 12.832 -0.050 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -3.607 13.172 -1.329 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -4.610 14.603 -1.455 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -5.076 13.790 1.179 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -3.389 13.369 0.957 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -4.597 16.112 0.323 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -3.685 15.735 1.771 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -1.930 14.808 -0.127 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -2.712 16.078 -1.048 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -0.810 16.932 0.181 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -2.241 17.641 0.758 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -1.483 16.411 1.650 1.00 0.00 H new ATOM 769 N THR B 30 -7.422 12.456 -2.677 1.00 0.00 N ATOM 770 CA THR B 30 -8.325 12.888 -3.780 1.00 0.00 C ATOM 771 C THR B 30 -9.710 13.202 -3.213 1.00 0.00 C ATOM 772 O THR B 30 -9.780 13.612 -2.065 1.00 0.00 O ATOM 773 CB THR B 30 -8.440 11.765 -4.814 1.00 0.00 C ATOM 774 OG1 THR B 30 -9.299 12.180 -5.867 1.00 0.00 O ATOM 775 CG2 THR B 30 -9.014 10.513 -4.149 1.00 0.00 C ATOM 776 OXT THR B 30 -10.678 13.027 -3.935 1.00 0.00 O ATOM 0 H THR B 30 -7.497 11.473 -2.415 1.00 0.00 H new ATOM 0 HA THR B 30 -7.917 13.780 -4.255 1.00 0.00 H new ATOM 0 HB THR B 30 -7.453 11.539 -5.217 1.00 0.00 H new ATOM 0 HG1 THR B 30 -10.175 12.419 -5.499 1.00 0.00 H new ATOM 0 HG21 THR B 30 -9.095 9.714 -4.886 1.00 0.00 H new ATOM 0 HG22 THR B 30 -8.355 10.195 -3.341 1.00 0.00 H new ATOM 0 HG23 THR B 30 -10.002 10.736 -3.745 1.00 0.00 H new TER 784 THR B 30