USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 304 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN :FLIP amide:sc= -0.0449 F(o=-4,f=-0.82) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.778 K(o=-0.82,f=-5.1!) USER MOD Single : A 8 THR OG1 : rot 75:sc= 0.355 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0411 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.00015) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : B 5 HIS : no HD1:sc= -0.0813 K(o=-0.081,f=-0.66) USER MOD Single : B 9 SER OG : rot -121:sc= -3.55! USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -3.814 0.222 7.806 1.00 0.00 N ATOM 11 CA ILE A 2 -3.637 -0.185 6.383 1.00 0.00 C ATOM 12 C ILE A 2 -3.929 -1.681 6.240 1.00 0.00 C ATOM 13 O ILE A 2 -4.580 -2.109 5.308 1.00 0.00 O ATOM 14 CB ILE A 2 -2.198 0.097 5.947 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.044 -0.231 4.461 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.238 -0.771 6.764 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.799 0.464 3.909 1.00 0.00 C ATOM 0 HA ILE A 2 -4.325 0.381 5.755 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.966 1.149 6.113 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.962 -1.309 4.323 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.928 0.095 3.913 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.213 -0.570 6.454 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.349 -0.538 7.823 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.468 -1.823 6.598 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.691 0.229 2.850 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.899 1.542 4.033 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.081 0.117 4.450 1.00 0.00 H new ATOM 29 N VAL A 3 -3.452 -2.479 7.156 1.00 0.00 N ATOM 30 CA VAL A 3 -3.701 -3.946 7.070 1.00 0.00 C ATOM 31 C VAL A 3 -5.102 -4.256 7.600 1.00 0.00 C ATOM 32 O VAL A 3 -5.874 -4.956 6.972 1.00 0.00 O ATOM 33 CB VAL A 3 -2.665 -4.690 7.914 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.489 -6.110 7.374 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.326 -3.952 7.845 1.00 0.00 C ATOM 0 H VAL A 3 -2.901 -2.179 7.960 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.623 -4.267 6.031 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.005 -4.734 8.949 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.751 -6.639 7.976 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.441 -6.638 7.421 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.149 -6.066 6.339 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.587 -4.482 8.446 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.988 -3.908 6.810 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.448 -2.939 8.230 1.00 0.00 H new ATOM 45 N GLU A 4 -5.436 -3.745 8.752 1.00 0.00 N ATOM 46 CA GLU A 4 -6.786 -4.011 9.326 1.00 0.00 C ATOM 47 C GLU A 4 -7.795 -3.014 8.752 1.00 0.00 C ATOM 48 O GLU A 4 -8.925 -2.940 9.190 1.00 0.00 O ATOM 49 CB GLU A 4 -6.731 -3.861 10.848 1.00 0.00 C ATOM 50 CG GLU A 4 -8.132 -4.044 11.432 1.00 0.00 C ATOM 51 CD GLU A 4 -8.024 -4.367 12.923 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.456 -3.562 13.643 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.511 -5.413 13.320 1.00 0.00 O ATOM 0 H GLU A 4 -4.832 -3.153 9.322 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.094 -5.025 9.070 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.050 -4.599 11.272 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.341 -2.878 11.113 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.719 -3.137 11.287 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.653 -4.848 10.911 1.00 0.00 H new ATOM 60 N GLN A 5 -7.396 -2.244 7.777 1.00 0.00 N ATOM 61 CA GLN A 5 -8.335 -1.253 7.180 1.00 0.00 C ATOM 62 C GLN A 5 -8.693 -1.680 5.756 1.00 0.00 C ATOM 63 O GLN A 5 -9.800 -1.479 5.297 1.00 0.00 O ATOM 64 CB GLN A 5 -7.669 0.124 7.148 1.00 0.00 C ATOM 65 CG GLN A 5 -8.526 1.124 7.925 1.00 0.00 C ATOM 66 CD GLN A 5 -8.883 2.305 7.020 1.00 0.00 C ATOM 67 OE1 GLN A 5 -7.982 3.216 6.772 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -9.992 2.398 6.532 1.00 0.00 N flip ATOM 0 H GLN A 5 -6.461 -2.258 7.368 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.242 -1.205 7.782 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.672 0.067 7.584 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.547 0.457 6.117 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.434 0.639 8.283 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.985 1.476 8.804 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -10.696 1.686 6.726 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.219 3.188 5.928 1.00 0.00 H new ATOM 77 N CYS A 6 -7.765 -2.268 5.051 1.00 0.00 N ATOM 78 CA CYS A 6 -8.056 -2.707 3.657 1.00 0.00 C ATOM 79 C CYS A 6 -8.260 -4.222 3.630 1.00 0.00 C ATOM 80 O CYS A 6 -9.027 -4.741 2.842 1.00 0.00 O ATOM 81 CB CYS A 6 -6.884 -2.336 2.749 1.00 0.00 C ATOM 82 SG CYS A 6 -7.415 -2.417 1.021 1.00 0.00 S ATOM 0 H CYS A 6 -6.819 -2.463 5.380 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.961 -2.212 3.304 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.530 -1.333 2.986 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.050 -3.017 2.917 1.00 0.00 H new ATOM 87 N CYS A 7 -7.581 -4.937 4.484 1.00 0.00 N ATOM 88 CA CYS A 7 -7.739 -6.418 4.506 1.00 0.00 C ATOM 89 C CYS A 7 -9.224 -6.771 4.622 1.00 0.00 C ATOM 90 O CYS A 7 -9.639 -7.867 4.301 1.00 0.00 O ATOM 91 CB CYS A 7 -6.980 -6.994 5.704 1.00 0.00 C ATOM 92 SG CYS A 7 -7.220 -8.787 5.766 1.00 0.00 S ATOM 0 H CYS A 7 -6.924 -4.560 5.167 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.337 -6.841 3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.918 -6.761 5.621 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.336 -6.537 6.627 1.00 0.00 H new ATOM 97 N THR A 8 -10.029 -5.848 5.077 1.00 0.00 N ATOM 98 CA THR A 8 -11.485 -6.129 5.212 1.00 0.00 C ATOM 99 C THR A 8 -12.278 -5.099 4.404 1.00 0.00 C ATOM 100 O THR A 8 -13.262 -4.556 4.867 1.00 0.00 O ATOM 101 CB THR A 8 -11.889 -6.041 6.685 1.00 0.00 C ATOM 102 OG1 THR A 8 -11.787 -4.692 7.122 1.00 0.00 O ATOM 103 CG2 THR A 8 -10.960 -6.921 7.524 1.00 0.00 C ATOM 0 H THR A 8 -9.740 -4.912 5.361 1.00 0.00 H new ATOM 0 HA THR A 8 -11.698 -7.130 4.837 1.00 0.00 H new ATOM 0 HB THR A 8 -12.916 -6.386 6.802 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.537 -4.174 6.762 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.248 -6.858 8.573 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.037 -7.955 7.188 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.932 -6.578 7.409 1.00 0.00 H new ATOM 111 N SER A 9 -11.858 -4.826 3.200 1.00 0.00 N ATOM 112 CA SER A 9 -12.586 -3.832 2.363 1.00 0.00 C ATOM 113 C SER A 9 -11.793 -3.572 1.078 1.00 0.00 C ATOM 114 O SER A 9 -10.585 -3.694 1.049 1.00 0.00 O ATOM 115 CB SER A 9 -12.745 -2.524 3.148 1.00 0.00 C ATOM 116 OG SER A 9 -11.855 -1.544 2.626 1.00 0.00 O ATOM 0 H SER A 9 -11.041 -5.249 2.759 1.00 0.00 H new ATOM 0 HA SER A 9 -13.572 -4.220 2.106 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.773 -2.169 3.079 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.536 -2.694 4.204 1.00 0.00 H new ATOM 0 HG SER A 9 -11.958 -0.708 3.127 1.00 0.00 H new ATOM 122 N ILE A 10 -12.464 -3.216 0.018 1.00 0.00 N ATOM 123 CA ILE A 10 -11.749 -2.951 -1.261 1.00 0.00 C ATOM 124 C ILE A 10 -11.244 -1.507 -1.272 1.00 0.00 C ATOM 125 O ILE A 10 -11.870 -0.623 -1.823 1.00 0.00 O ATOM 126 CB ILE A 10 -12.706 -3.165 -2.436 1.00 0.00 C ATOM 127 CG1 ILE A 10 -13.533 -4.431 -2.196 1.00 0.00 C ATOM 128 CG2 ILE A 10 -11.904 -3.317 -3.728 1.00 0.00 C ATOM 129 CD1 ILE A 10 -12.609 -5.651 -2.193 1.00 0.00 C ATOM 0 H ILE A 10 -13.476 -3.097 -0.018 1.00 0.00 H new ATOM 0 HA ILE A 10 -10.904 -3.633 -1.353 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.372 -2.306 -2.522 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -14.061 -4.359 -1.245 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -14.290 -4.537 -2.973 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.587 -3.469 -4.564 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -11.316 -2.415 -3.899 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.237 -4.175 -3.643 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -13.197 -6.553 -2.022 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -12.102 -5.726 -3.155 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.869 -5.545 -1.400 1.00 0.00 H new ATOM 141 N CYS A 11 -10.115 -1.257 -0.666 1.00 0.00 N ATOM 142 CA CYS A 11 -9.571 0.130 -0.644 1.00 0.00 C ATOM 143 C CYS A 11 -8.767 0.386 -1.920 1.00 0.00 C ATOM 144 O CYS A 11 -8.446 -0.526 -2.656 1.00 0.00 O ATOM 145 CB CYS A 11 -8.667 0.306 0.583 1.00 0.00 C ATOM 146 SG CYS A 11 -7.093 -0.551 0.321 1.00 0.00 S ATOM 0 H CYS A 11 -9.546 -1.954 -0.185 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.394 0.842 -0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.488 1.366 0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.163 -0.089 1.470 1.00 0.00 H new ATOM 151 N SER A 12 -8.434 1.617 -2.185 1.00 0.00 N ATOM 152 CA SER A 12 -7.645 1.927 -3.410 1.00 0.00 C ATOM 153 C SER A 12 -6.157 1.964 -3.055 1.00 0.00 C ATOM 154 O SER A 12 -5.777 1.763 -1.918 1.00 0.00 O ATOM 155 CB SER A 12 -8.072 3.286 -3.961 1.00 0.00 C ATOM 156 OG SER A 12 -8.292 4.185 -2.882 1.00 0.00 O ATOM 0 H SER A 12 -8.674 2.423 -1.607 1.00 0.00 H new ATOM 0 HA SER A 12 -7.822 1.160 -4.164 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.303 3.679 -4.625 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.981 3.181 -4.553 1.00 0.00 H new ATOM 0 HG SER A 12 -8.564 5.058 -3.234 1.00 0.00 H new ATOM 162 N LEU A 13 -5.312 2.218 -4.016 1.00 0.00 N ATOM 163 CA LEU A 13 -3.852 2.267 -3.725 1.00 0.00 C ATOM 164 C LEU A 13 -3.536 3.526 -2.914 1.00 0.00 C ATOM 165 O LEU A 13 -2.418 3.736 -2.486 1.00 0.00 O ATOM 166 CB LEU A 13 -3.072 2.293 -5.041 1.00 0.00 C ATOM 167 CG LEU A 13 -2.237 1.017 -5.163 1.00 0.00 C ATOM 168 CD1 LEU A 13 -2.659 0.251 -6.418 1.00 0.00 C ATOM 169 CD2 LEU A 13 -0.756 1.386 -5.264 1.00 0.00 C ATOM 0 H LEU A 13 -5.569 2.393 -4.987 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.564 1.386 -3.151 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.760 2.372 -5.883 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.424 3.169 -5.075 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.397 0.391 -4.285 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.065 -0.658 -6.506 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.715 -0.011 -6.347 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.499 0.876 -7.297 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.160 0.478 -5.351 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.596 2.011 -6.143 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.456 1.933 -4.370 1.00 0.00 H new ATOM 181 N TYR A 14 -4.512 4.366 -2.697 1.00 0.00 N ATOM 182 CA TYR A 14 -4.267 5.608 -1.914 1.00 0.00 C ATOM 183 C TYR A 14 -3.942 5.242 -0.463 1.00 0.00 C ATOM 184 O TYR A 14 -3.549 6.080 0.324 1.00 0.00 O ATOM 185 CB TYR A 14 -5.518 6.488 -1.947 1.00 0.00 C ATOM 186 CG TYR A 14 -5.131 7.897 -2.324 1.00 0.00 C ATOM 187 CD1 TYR A 14 -3.968 8.469 -1.794 1.00 0.00 C ATOM 188 CD2 TYR A 14 -5.935 8.632 -3.203 1.00 0.00 C ATOM 189 CE1 TYR A 14 -3.609 9.775 -2.143 1.00 0.00 C ATOM 190 CE2 TYR A 14 -5.577 9.939 -3.552 1.00 0.00 C ATOM 191 CZ TYR A 14 -4.413 10.511 -3.023 1.00 0.00 C ATOM 192 OH TYR A 14 -4.061 11.800 -3.365 1.00 0.00 O ATOM 0 H TYR A 14 -5.469 4.244 -3.029 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.428 6.151 -2.350 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.236 6.092 -2.665 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.006 6.482 -0.972 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.348 7.902 -1.116 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.832 8.190 -3.612 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.712 10.216 -1.734 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.198 10.507 -4.229 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.725 12.167 -3.985 1.00 0.00 H new ATOM 202 N GLN A 15 -4.104 3.999 -0.102 1.00 0.00 N ATOM 203 CA GLN A 15 -3.804 3.584 1.296 1.00 0.00 C ATOM 204 C GLN A 15 -2.304 3.332 1.443 1.00 0.00 C ATOM 205 O GLN A 15 -1.674 3.796 2.374 1.00 0.00 O ATOM 206 CB GLN A 15 -4.575 2.304 1.623 1.00 0.00 C ATOM 207 CG GLN A 15 -5.648 2.605 2.670 1.00 0.00 C ATOM 208 CD GLN A 15 -5.029 2.550 4.068 1.00 0.00 C ATOM 209 OE1 GLN A 15 -3.870 2.217 4.219 1.00 0.00 O ATOM 210 NE2 GLN A 15 -5.757 2.866 5.105 1.00 0.00 N ATOM 0 H GLN A 15 -4.431 3.253 -0.716 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.106 4.374 1.983 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.036 1.904 0.720 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.892 1.541 1.997 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.080 3.590 2.491 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.460 1.882 2.592 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.730 3.146 4.979 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.353 2.833 6.041 1.00 0.00 H new ATOM 219 N LEU A 16 -1.717 2.610 0.526 1.00 0.00 N ATOM 220 CA LEU A 16 -0.249 2.350 0.621 1.00 0.00 C ATOM 221 C LEU A 16 0.501 3.368 -0.239 1.00 0.00 C ATOM 222 O LEU A 16 1.714 3.367 -0.301 1.00 0.00 O ATOM 223 CB LEU A 16 0.135 0.921 0.170 1.00 0.00 C ATOM 224 CG LEU A 16 -0.989 0.211 -0.595 1.00 0.00 C ATOM 225 CD1 LEU A 16 -2.218 0.036 0.303 1.00 0.00 C ATOM 226 CD2 LEU A 16 -1.351 1.011 -1.850 1.00 0.00 C ATOM 0 H LEU A 16 -2.185 2.192 -0.278 1.00 0.00 H new ATOM 0 HA LEU A 16 0.030 2.446 1.670 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.022 0.972 -0.462 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.401 0.329 1.046 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.642 -0.777 -0.896 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.007 -0.469 -0.254 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.950 -0.561 1.175 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.573 1.014 0.628 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.150 0.501 -2.389 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.686 2.008 -1.562 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.475 1.094 -2.494 1.00 0.00 H new ATOM 238 N GLU A 17 -0.207 4.245 -0.898 1.00 0.00 N ATOM 239 CA GLU A 17 0.473 5.265 -1.743 1.00 0.00 C ATOM 240 C GLU A 17 1.169 6.284 -0.839 1.00 0.00 C ATOM 241 O GLU A 17 2.020 7.035 -1.272 1.00 0.00 O ATOM 242 CB GLU A 17 -0.563 5.976 -2.618 1.00 0.00 C ATOM 243 CG GLU A 17 -0.643 5.280 -3.977 1.00 0.00 C ATOM 244 CD GLU A 17 -1.726 5.947 -4.829 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.904 7.146 -4.691 1.00 0.00 O ATOM 246 OE2 GLU A 17 -2.358 5.249 -5.603 1.00 0.00 O ATOM 0 H GLU A 17 -1.226 4.298 -0.887 1.00 0.00 H new ATOM 0 HA GLU A 17 1.211 4.780 -2.382 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.538 5.961 -2.131 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.288 7.023 -2.749 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.320 5.337 -4.484 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.871 4.222 -3.843 1.00 0.00 H new ATOM 253 N ASN A 18 0.815 6.310 0.417 1.00 0.00 N ATOM 254 CA ASN A 18 1.456 7.274 1.354 1.00 0.00 C ATOM 255 C ASN A 18 2.610 6.574 2.074 1.00 0.00 C ATOM 256 O ASN A 18 3.622 7.174 2.380 1.00 0.00 O ATOM 257 CB ASN A 18 0.427 7.752 2.381 1.00 0.00 C ATOM 258 CG ASN A 18 0.431 9.281 2.433 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.444 9.887 2.719 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.667 9.935 2.166 1.00 0.00 N ATOM 0 H ASN A 18 0.109 5.704 0.835 1.00 0.00 H new ATOM 0 HA ASN A 18 1.833 8.133 0.799 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.565 7.389 2.113 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.661 7.343 3.364 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.674 10.954 2.198 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.518 9.426 1.926 1.00 0.00 H new ATOM 267 N TYR A 19 2.464 5.305 2.339 1.00 0.00 N ATOM 268 CA TYR A 19 3.547 4.557 3.032 1.00 0.00 C ATOM 269 C TYR A 19 4.834 4.654 2.209 1.00 0.00 C ATOM 270 O TYR A 19 5.926 4.522 2.725 1.00 0.00 O ATOM 271 CB TYR A 19 3.138 3.091 3.173 1.00 0.00 C ATOM 272 CG TYR A 19 2.572 2.857 4.552 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.430 2.775 5.657 1.00 0.00 C ATOM 274 CD2 TYR A 19 1.190 2.724 4.728 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.905 2.561 6.936 1.00 0.00 C ATOM 276 CE2 TYR A 19 0.665 2.511 6.008 1.00 0.00 C ATOM 277 CZ TYR A 19 1.522 2.429 7.112 1.00 0.00 C ATOM 278 OH TYR A 19 1.004 2.218 8.374 1.00 0.00 O ATOM 0 H TYR A 19 1.639 4.754 2.104 1.00 0.00 H new ATOM 0 HA TYR A 19 3.715 4.983 4.021 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.397 2.835 2.416 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.000 2.444 3.007 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.497 2.877 5.521 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.529 2.786 3.876 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.566 2.498 7.788 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.402 2.410 6.144 1.00 0.00 H new ATOM 0 HH TYR A 19 0.028 2.150 8.320 1.00 0.00 H new ATOM 288 N CYS A 20 4.711 4.888 0.932 1.00 0.00 N ATOM 289 CA CYS A 20 5.921 4.997 0.071 1.00 0.00 C ATOM 290 C CYS A 20 6.457 6.430 0.133 1.00 0.00 C ATOM 291 O CYS A 20 5.731 7.361 0.421 1.00 0.00 O ATOM 292 CB CYS A 20 5.549 4.647 -1.373 1.00 0.00 C ATOM 293 SG CYS A 20 6.911 5.089 -2.480 1.00 0.00 S ATOM 0 H CYS A 20 3.822 5.009 0.447 1.00 0.00 H new ATOM 0 HA CYS A 20 6.688 4.307 0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.333 3.582 -1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.644 5.179 -1.664 1.00 0.00 H new ATOM 298 N ASN A 21 7.720 6.614 -0.136 1.00 0.00 N ATOM 299 CA ASN A 21 8.298 7.987 -0.091 1.00 0.00 C ATOM 300 C ASN A 21 7.899 8.750 -1.356 1.00 0.00 C ATOM 301 O ASN A 21 6.714 8.792 -1.649 1.00 0.00 O ATOM 302 CB ASN A 21 9.824 7.896 -0.012 1.00 0.00 C ATOM 303 CG ASN A 21 10.398 9.261 0.370 1.00 0.00 C ATOM 304 OD1 ASN A 21 10.921 9.968 -0.467 1.00 0.00 O ATOM 305 ND2 ASN A 21 10.320 9.663 1.610 1.00 0.00 N ATOM 0 H ASN A 21 8.376 5.874 -0.385 1.00 0.00 H new ATOM 0 HA ASN A 21 7.919 8.512 0.786 1.00 0.00 H new ATOM 0 HB2 ASN A 21 10.117 7.148 0.725 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.230 7.575 -0.971 1.00 0.00 H new ATOM 0 HD21 ASN A 21 10.699 10.572 1.876 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.880 9.068 2.312 1.00 0.00 H new ATOM 377 N HIS B 5 -7.976 -7.097 -1.696 1.00 0.00 N ATOM 378 CA HIS B 5 -7.957 -7.468 -0.254 1.00 0.00 C ATOM 379 C HIS B 5 -6.512 -7.664 0.206 1.00 0.00 C ATOM 380 O HIS B 5 -6.018 -8.773 0.284 1.00 0.00 O ATOM 381 CB HIS B 5 -8.740 -8.767 -0.051 1.00 0.00 C ATOM 382 CG HIS B 5 -10.202 -8.450 0.089 1.00 0.00 C ATOM 383 ND1 HIS B 5 -10.690 -7.651 1.111 1.00 0.00 N ATOM 384 CD2 HIS B 5 -11.295 -8.816 -0.655 1.00 0.00 C ATOM 385 CE1 HIS B 5 -12.023 -7.561 0.955 1.00 0.00 C ATOM 386 NE2 HIS B 5 -12.445 -8.254 -0.107 1.00 0.00 N ATOM 0 HA HIS B 5 -8.417 -6.672 0.331 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -8.581 -9.437 -0.896 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -8.382 -9.286 0.838 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -11.268 -9.445 -1.533 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -12.673 -6.998 1.608 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -13.403 -8.350 -0.444 1.00 0.00 H new ATOM 394 N LEU B 6 -5.832 -6.597 0.514 1.00 0.00 N ATOM 395 CA LEU B 6 -4.419 -6.717 0.971 1.00 0.00 C ATOM 396 C LEU B 6 -4.392 -7.251 2.406 1.00 0.00 C ATOM 397 O LEU B 6 -5.079 -6.750 3.274 1.00 0.00 O ATOM 398 CB LEU B 6 -3.757 -5.340 0.927 1.00 0.00 C ATOM 399 CG LEU B 6 -4.068 -4.664 -0.411 1.00 0.00 C ATOM 400 CD1 LEU B 6 -3.238 -3.385 -0.542 1.00 0.00 C ATOM 401 CD2 LEU B 6 -3.718 -5.618 -1.556 1.00 0.00 C ATOM 0 H LEU B 6 -6.194 -5.644 0.469 1.00 0.00 H new ATOM 0 HA LEU B 6 -3.879 -7.403 0.319 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.120 -4.724 1.750 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.679 -5.439 1.054 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.128 -4.415 -0.455 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -3.459 -2.904 -1.495 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.485 -2.706 0.274 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.178 -3.633 -0.499 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -3.939 -5.138 -2.510 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -2.658 -5.866 -1.512 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -4.308 -6.530 -1.463 1.00 0.00 H new ATOM 413 N CYS B 7 -3.611 -8.265 2.663 1.00 0.00 N ATOM 414 CA CYS B 7 -3.555 -8.823 4.043 1.00 0.00 C ATOM 415 C CYS B 7 -2.267 -9.634 4.232 1.00 0.00 C ATOM 416 O CYS B 7 -2.202 -10.801 3.896 1.00 0.00 O ATOM 417 CB CYS B 7 -4.765 -9.730 4.273 1.00 0.00 C ATOM 418 SG CYS B 7 -5.353 -9.531 5.973 1.00 0.00 S ATOM 0 H CYS B 7 -3.012 -8.729 1.980 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.567 -8.002 4.760 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -5.560 -9.479 3.570 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.494 -10.770 4.090 1.00 0.00 H new ATOM 423 N GLY B 8 -1.249 -9.029 4.779 1.00 0.00 N ATOM 424 CA GLY B 8 0.033 -9.761 5.009 1.00 0.00 C ATOM 425 C GLY B 8 0.567 -10.332 3.692 1.00 0.00 C ATOM 426 O GLY B 8 -0.054 -11.172 3.073 1.00 0.00 O ATOM 0 H GLY B 8 -1.248 -8.054 5.079 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.770 -9.087 5.446 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -0.125 -10.568 5.725 1.00 0.00 H new ATOM 430 N SER B 9 1.725 -9.885 3.275 1.00 0.00 N ATOM 431 CA SER B 9 2.335 -10.393 2.008 1.00 0.00 C ATOM 432 C SER B 9 1.746 -9.650 0.806 1.00 0.00 C ATOM 433 O SER B 9 2.467 -9.104 -0.006 1.00 0.00 O ATOM 434 CB SER B 9 2.078 -11.898 1.871 1.00 0.00 C ATOM 435 OG SER B 9 1.138 -12.129 0.831 1.00 0.00 O ATOM 0 H SER B 9 2.280 -9.182 3.764 1.00 0.00 H new ATOM 0 HA SER B 9 3.410 -10.218 2.038 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.011 -12.418 1.654 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.701 -12.300 2.811 1.00 0.00 H new ATOM 0 HG SER B 9 0.357 -12.596 1.194 1.00 0.00 H new ATOM 441 N GLU B 10 0.448 -9.606 0.685 1.00 0.00 N ATOM 442 CA GLU B 10 -0.156 -8.878 -0.471 1.00 0.00 C ATOM 443 C GLU B 10 -0.077 -7.375 -0.201 1.00 0.00 C ATOM 444 O GLU B 10 0.165 -6.588 -1.092 1.00 0.00 O ATOM 445 CB GLU B 10 -1.627 -9.280 -0.701 1.00 0.00 C ATOM 446 CG GLU B 10 -2.080 -10.347 0.302 1.00 0.00 C ATOM 447 CD GLU B 10 -1.267 -11.625 0.091 1.00 0.00 C ATOM 448 OE1 GLU B 10 -0.500 -11.668 -0.857 1.00 0.00 O ATOM 449 OE2 GLU B 10 -1.425 -12.542 0.881 1.00 0.00 O ATOM 0 H GLU B 10 -0.216 -10.037 1.328 1.00 0.00 H new ATOM 0 HA GLU B 10 0.402 -9.141 -1.369 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -2.264 -8.400 -0.611 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -1.748 -9.658 -1.716 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -1.947 -9.983 1.321 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -3.142 -10.554 0.174 1.00 0.00 H new ATOM 456 N LEU B 11 -0.264 -6.972 1.027 1.00 0.00 N ATOM 457 CA LEU B 11 -0.177 -5.520 1.346 1.00 0.00 C ATOM 458 C LEU B 11 1.214 -5.022 0.965 1.00 0.00 C ATOM 459 O LEU B 11 1.367 -4.006 0.316 1.00 0.00 O ATOM 460 CB LEU B 11 -0.414 -5.306 2.841 1.00 0.00 C ATOM 461 CG LEU B 11 -1.466 -4.214 3.043 1.00 0.00 C ATOM 462 CD1 LEU B 11 -1.593 -3.895 4.534 1.00 0.00 C ATOM 463 CD2 LEU B 11 -1.044 -2.952 2.285 1.00 0.00 C ATOM 0 H LEU B 11 -0.472 -7.582 1.818 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.934 -4.968 0.789 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.747 -6.235 3.303 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.518 -5.022 3.330 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.427 -4.562 2.664 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.343 -3.117 4.677 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.894 -4.793 5.074 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.633 -3.548 4.915 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.793 -2.174 2.429 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.083 -2.605 2.664 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.955 -3.178 1.222 1.00 0.00 H new ATOM 475 N VAL B 12 2.231 -5.744 1.349 1.00 0.00 N ATOM 476 CA VAL B 12 3.617 -5.331 0.994 1.00 0.00 C ATOM 477 C VAL B 12 3.769 -5.391 -0.527 1.00 0.00 C ATOM 478 O VAL B 12 4.536 -4.656 -1.118 1.00 0.00 O ATOM 479 CB VAL B 12 4.619 -6.271 1.704 1.00 0.00 C ATOM 480 CG1 VAL B 12 5.486 -7.042 0.696 1.00 0.00 C ATOM 481 CG2 VAL B 12 5.532 -5.432 2.596 1.00 0.00 C ATOM 0 H VAL B 12 2.161 -6.603 1.894 1.00 0.00 H new ATOM 0 HA VAL B 12 3.819 -4.311 1.321 1.00 0.00 H new ATOM 0 HB VAL B 12 4.052 -6.994 2.290 1.00 0.00 H new ATOM 0 HG11 VAL B 12 6.177 -7.692 1.233 1.00 0.00 H new ATOM 0 HG12 VAL B 12 4.846 -7.646 0.053 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.050 -6.336 0.087 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.244 -6.083 3.103 1.00 0.00 H new ATOM 0 HG22 VAL B 12 6.073 -4.709 1.985 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.932 -4.904 3.337 1.00 0.00 H new ATOM 491 N GLU B 13 3.041 -6.266 -1.160 1.00 0.00 N ATOM 492 CA GLU B 13 3.131 -6.383 -2.638 1.00 0.00 C ATOM 493 C GLU B 13 2.674 -5.071 -3.276 1.00 0.00 C ATOM 494 O GLU B 13 3.325 -4.532 -4.151 1.00 0.00 O ATOM 495 CB GLU B 13 2.227 -7.520 -3.111 1.00 0.00 C ATOM 496 CG GLU B 13 3.065 -8.772 -3.384 1.00 0.00 C ATOM 497 CD GLU B 13 3.938 -9.087 -2.169 1.00 0.00 C ATOM 498 OE1 GLU B 13 4.754 -8.250 -1.814 1.00 0.00 O ATOM 499 OE2 GLU B 13 3.782 -10.163 -1.614 1.00 0.00 O ATOM 0 H GLU B 13 2.385 -6.907 -0.714 1.00 0.00 H new ATOM 0 HA GLU B 13 4.161 -6.592 -2.928 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.472 -7.735 -2.355 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.696 -7.222 -4.015 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.412 -9.617 -3.603 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.691 -8.617 -4.263 1.00 0.00 H new ATOM 506 N ALA B 14 1.559 -4.548 -2.842 1.00 0.00 N ATOM 507 CA ALA B 14 1.061 -3.269 -3.417 1.00 0.00 C ATOM 508 C ALA B 14 2.080 -2.166 -3.138 1.00 0.00 C ATOM 509 O ALA B 14 2.422 -1.387 -4.006 1.00 0.00 O ATOM 510 CB ALA B 14 -0.274 -2.904 -2.770 1.00 0.00 C ATOM 0 H ALA B 14 0.972 -4.953 -2.113 1.00 0.00 H new ATOM 0 HA ALA B 14 0.922 -3.379 -4.493 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -0.638 -1.967 -3.191 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -0.999 -3.695 -2.962 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.138 -2.789 -1.695 1.00 0.00 H new ATOM 516 N LEU B 15 2.573 -2.101 -1.932 1.00 0.00 N ATOM 517 CA LEU B 15 3.578 -1.056 -1.590 1.00 0.00 C ATOM 518 C LEU B 15 4.807 -1.231 -2.481 1.00 0.00 C ATOM 519 O LEU B 15 5.515 -0.290 -2.772 1.00 0.00 O ATOM 520 CB LEU B 15 3.983 -1.204 -0.122 1.00 0.00 C ATOM 521 CG LEU B 15 2.790 -0.868 0.774 1.00 0.00 C ATOM 522 CD1 LEU B 15 2.865 -1.695 2.057 1.00 0.00 C ATOM 523 CD2 LEU B 15 2.825 0.620 1.127 1.00 0.00 C ATOM 0 H LEU B 15 2.323 -2.728 -1.167 1.00 0.00 H new ATOM 0 HA LEU B 15 3.150 -0.066 -1.749 1.00 0.00 H new ATOM 0 HB2 LEU B 15 4.321 -2.222 0.072 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.819 -0.542 0.104 1.00 0.00 H new ATOM 0 HG LEU B 15 1.864 -1.098 0.247 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.014 -1.455 2.695 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.844 -2.756 1.808 1.00 0.00 H new ATOM 0 HD13 LEU B 15 3.791 -1.465 2.585 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.976 0.863 1.766 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.752 0.847 1.654 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.773 1.212 0.213 1.00 0.00 H new ATOM 535 N GLU B 16 5.058 -2.433 -2.925 1.00 0.00 N ATOM 536 CA GLU B 16 6.234 -2.671 -3.805 1.00 0.00 C ATOM 537 C GLU B 16 5.921 -2.139 -5.204 1.00 0.00 C ATOM 538 O GLU B 16 6.802 -1.749 -5.944 1.00 0.00 O ATOM 539 CB GLU B 16 6.524 -4.172 -3.877 1.00 0.00 C ATOM 540 CG GLU B 16 7.897 -4.401 -4.510 1.00 0.00 C ATOM 541 CD GLU B 16 8.911 -4.748 -3.419 1.00 0.00 C ATOM 542 OE1 GLU B 16 8.637 -5.655 -2.649 1.00 0.00 O ATOM 543 OE2 GLU B 16 9.944 -4.102 -3.371 1.00 0.00 O ATOM 0 H GLU B 16 4.498 -3.260 -2.715 1.00 0.00 H new ATOM 0 HA GLU B 16 7.108 -2.158 -3.403 1.00 0.00 H new ATOM 0 HB2 GLU B 16 6.497 -4.606 -2.877 1.00 0.00 H new ATOM 0 HB3 GLU B 16 5.754 -4.673 -4.463 1.00 0.00 H new ATOM 0 HG2 GLU B 16 7.842 -5.208 -5.240 1.00 0.00 H new ATOM 0 HG3 GLU B 16 8.216 -3.507 -5.046 1.00 0.00 H new ATOM 550 N LEU B 17 4.669 -2.117 -5.568 1.00 0.00 N ATOM 551 CA LEU B 17 4.288 -1.605 -6.914 1.00 0.00 C ATOM 552 C LEU B 17 4.273 -0.076 -6.888 1.00 0.00 C ATOM 553 O LEU B 17 4.501 0.575 -7.888 1.00 0.00 O ATOM 554 CB LEU B 17 2.897 -2.125 -7.281 1.00 0.00 C ATOM 555 CG LEU B 17 2.954 -2.831 -8.637 1.00 0.00 C ATOM 556 CD1 LEU B 17 3.497 -1.867 -9.692 1.00 0.00 C ATOM 557 CD2 LEU B 17 3.876 -4.049 -8.539 1.00 0.00 C ATOM 0 H LEU B 17 3.891 -2.433 -4.989 1.00 0.00 H new ATOM 0 HA LEU B 17 5.010 -1.949 -7.655 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.542 -2.815 -6.515 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.187 -1.299 -7.320 1.00 0.00 H new ATOM 0 HG LEU B 17 1.952 -3.154 -8.920 1.00 0.00 H new ATOM 0 HD11 LEU B 17 3.538 -2.370 -10.658 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.842 -0.998 -9.762 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.499 -1.544 -9.409 1.00 0.00 H new ATOM 0 HD21 LEU B 17 3.917 -4.553 -9.505 1.00 0.00 H new ATOM 0 HD22 LEU B 17 4.877 -3.725 -8.255 1.00 0.00 H new ATOM 0 HD23 LEU B 17 3.491 -4.737 -7.787 1.00 0.00 H new ATOM 569 N VAL B 18 4.010 0.502 -5.747 1.00 0.00 N ATOM 570 CA VAL B 18 3.985 1.991 -5.653 1.00 0.00 C ATOM 571 C VAL B 18 5.413 2.500 -5.519 1.00 0.00 C ATOM 572 O VAL B 18 5.907 3.232 -6.355 1.00 0.00 O ATOM 573 CB VAL B 18 3.189 2.434 -4.422 1.00 0.00 C ATOM 574 CG1 VAL B 18 2.426 3.720 -4.740 1.00 0.00 C ATOM 575 CG2 VAL B 18 2.199 1.342 -4.029 1.00 0.00 C ATOM 0 H VAL B 18 3.812 0.009 -4.877 1.00 0.00 H new ATOM 0 HA VAL B 18 3.514 2.396 -6.549 1.00 0.00 H new ATOM 0 HB VAL B 18 3.877 2.614 -3.596 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.860 4.034 -3.863 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.132 4.503 -5.016 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.741 3.541 -5.569 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.635 1.661 -3.153 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.513 1.158 -4.856 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.741 0.425 -3.797 1.00 0.00 H new ATOM 585 N CYS B 19 6.083 2.120 -4.469 1.00 0.00 N ATOM 586 CA CYS B 19 7.477 2.585 -4.279 1.00 0.00 C ATOM 587 C CYS B 19 8.388 1.890 -5.293 1.00 0.00 C ATOM 588 O CYS B 19 8.682 2.425 -6.344 1.00 0.00 O ATOM 589 CB CYS B 19 7.939 2.262 -2.856 1.00 0.00 C ATOM 590 SG CYS B 19 8.385 3.794 -2.002 1.00 0.00 S ATOM 0 H CYS B 19 5.723 1.508 -3.736 1.00 0.00 H new ATOM 0 HA CYS B 19 7.525 3.663 -4.432 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.146 1.748 -2.313 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.794 1.587 -2.885 1.00 0.00 H new ATOM 595 N GLY B 20 8.830 0.697 -4.996 1.00 0.00 N ATOM 596 CA GLY B 20 9.712 -0.032 -5.950 1.00 0.00 C ATOM 597 C GLY B 20 11.166 0.412 -5.762 1.00 0.00 C ATOM 598 O GLY B 20 12.071 -0.397 -5.741 1.00 0.00 O ATOM 0 H GLY B 20 8.618 0.196 -4.133 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.627 -1.107 -5.788 1.00 0.00 H new ATOM 0 HA3 GLY B 20 9.393 0.162 -6.974 1.00 0.00 H new ATOM 602 N GLU B 21 11.401 1.691 -5.635 1.00 0.00 N ATOM 603 CA GLU B 21 12.799 2.178 -5.459 1.00 0.00 C ATOM 604 C GLU B 21 12.976 2.736 -4.046 1.00 0.00 C ATOM 605 O GLU B 21 13.727 2.206 -3.250 1.00 0.00 O ATOM 606 CB GLU B 21 13.084 3.278 -6.486 1.00 0.00 C ATOM 607 CG GLU B 21 14.380 4.004 -6.116 1.00 0.00 C ATOM 608 CD GLU B 21 14.957 4.684 -7.359 1.00 0.00 C ATOM 609 OE1 GLU B 21 14.408 5.694 -7.766 1.00 0.00 O ATOM 610 OE2 GLU B 21 15.937 4.181 -7.883 1.00 0.00 O ATOM 0 H GLU B 21 10.686 2.418 -5.646 1.00 0.00 H new ATOM 0 HA GLU B 21 13.494 1.351 -5.607 1.00 0.00 H new ATOM 0 HB2 GLU B 21 13.170 2.845 -7.483 1.00 0.00 H new ATOM 0 HB3 GLU B 21 12.255 3.985 -6.516 1.00 0.00 H new ATOM 0 HG2 GLU B 21 14.186 4.745 -5.340 1.00 0.00 H new ATOM 0 HG3 GLU B 21 15.102 3.297 -5.707 1.00 0.00 H new ATOM 617 N ARG B 22 12.299 3.805 -3.731 1.00 0.00 N ATOM 618 CA ARG B 22 12.434 4.400 -2.370 1.00 0.00 C ATOM 619 C ARG B 22 12.019 3.374 -1.315 1.00 0.00 C ATOM 620 O ARG B 22 12.517 3.374 -0.206 1.00 0.00 O ATOM 621 CB ARG B 22 11.535 5.633 -2.262 1.00 0.00 C ATOM 622 CG ARG B 22 12.158 6.793 -3.042 1.00 0.00 C ATOM 623 CD ARG B 22 11.069 7.805 -3.400 1.00 0.00 C ATOM 624 NE ARG B 22 11.169 8.157 -4.851 1.00 0.00 N ATOM 625 CZ ARG B 22 12.312 8.502 -5.388 1.00 0.00 C ATOM 626 NH1 ARG B 22 13.360 8.732 -4.640 1.00 0.00 N ATOM 627 NH2 ARG B 22 12.391 8.672 -6.679 1.00 0.00 N ATOM 0 H ARG B 22 11.658 4.293 -4.356 1.00 0.00 H new ATOM 0 HA ARG B 22 13.472 4.688 -2.204 1.00 0.00 H new ATOM 0 HB2 ARG B 22 10.544 5.408 -2.655 1.00 0.00 H new ATOM 0 HB3 ARG B 22 11.407 5.912 -1.216 1.00 0.00 H new ATOM 0 HG2 ARG B 22 12.934 7.272 -2.445 1.00 0.00 H new ATOM 0 HG3 ARG B 22 12.637 6.421 -3.948 1.00 0.00 H new ATOM 0 HD2 ARG B 22 10.085 7.388 -3.183 1.00 0.00 H new ATOM 0 HD3 ARG B 22 11.177 8.702 -2.790 1.00 0.00 H new ATOM 0 HE ARG B 22 10.331 8.128 -5.432 1.00 0.00 H new ATOM 0 HH11 ARG B 22 13.292 8.643 -3.626 1.00 0.00 H new ATOM 0 HH12 ARG B 22 14.245 9.000 -5.071 1.00 0.00 H new ATOM 0 HH21 ARG B 22 11.566 8.536 -7.263 1.00 0.00 H new ATOM 0 HH22 ARG B 22 13.278 8.941 -7.105 1.00 0.00 H new ATOM 641 N GLY B 23 11.110 2.499 -1.647 1.00 0.00 N ATOM 642 CA GLY B 23 10.667 1.476 -0.657 1.00 0.00 C ATOM 643 C GLY B 23 9.741 2.131 0.369 1.00 0.00 C ATOM 644 O GLY B 23 9.596 3.336 0.408 1.00 0.00 O ATOM 0 H GLY B 23 10.656 2.448 -2.559 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.148 0.663 -1.165 1.00 0.00 H new ATOM 0 HA3 GLY B 23 11.531 1.039 -0.157 1.00 0.00 H new ATOM 648 N PHE B 24 9.111 1.349 1.202 1.00 0.00 N ATOM 649 CA PHE B 24 8.195 1.937 2.219 1.00 0.00 C ATOM 650 C PHE B 24 8.596 1.458 3.617 1.00 0.00 C ATOM 651 O PHE B 24 9.653 0.890 3.809 1.00 0.00 O ATOM 652 CB PHE B 24 6.756 1.510 1.919 1.00 0.00 C ATOM 653 CG PHE B 24 6.747 0.140 1.287 1.00 0.00 C ATOM 654 CD1 PHE B 24 7.058 0.005 -0.068 1.00 0.00 C ATOM 655 CD2 PHE B 24 6.423 -0.989 2.049 1.00 0.00 C ATOM 656 CE1 PHE B 24 7.047 -1.260 -0.667 1.00 0.00 C ATOM 657 CE2 PHE B 24 6.410 -2.255 1.450 1.00 0.00 C ATOM 658 CZ PHE B 24 6.722 -2.390 0.091 1.00 0.00 C ATOM 0 H PHE B 24 9.190 0.332 1.222 1.00 0.00 H new ATOM 0 HA PHE B 24 8.265 3.024 2.181 1.00 0.00 H new ATOM 0 HB2 PHE B 24 6.172 1.499 2.839 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.285 2.231 1.251 1.00 0.00 H new ATOM 0 HD1 PHE B 24 7.307 0.877 -0.654 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.184 -0.884 3.097 1.00 0.00 H new ATOM 0 HE1 PHE B 24 7.289 -1.364 -1.714 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.159 -3.127 2.036 1.00 0.00 H new ATOM 0 HZ PHE B 24 6.712 -3.366 -0.371 1.00 0.00 H new ATOM 668 N PHE B 25 7.763 1.690 4.594 1.00 0.00 N ATOM 669 CA PHE B 25 8.097 1.257 5.981 1.00 0.00 C ATOM 670 C PHE B 25 7.646 -0.191 6.197 1.00 0.00 C ATOM 671 O PHE B 25 7.408 -0.614 7.311 1.00 0.00 O ATOM 672 CB PHE B 25 7.384 2.166 6.983 1.00 0.00 C ATOM 673 CG PHE B 25 8.185 3.429 7.178 1.00 0.00 C ATOM 674 CD1 PHE B 25 8.228 4.395 6.166 1.00 0.00 C ATOM 675 CD2 PHE B 25 8.887 3.635 8.372 1.00 0.00 C ATOM 676 CE1 PHE B 25 8.971 5.568 6.349 1.00 0.00 C ATOM 677 CE2 PHE B 25 9.628 4.808 8.555 1.00 0.00 C ATOM 678 CZ PHE B 25 9.672 5.774 7.542 1.00 0.00 C ATOM 0 H PHE B 25 6.864 2.161 4.492 1.00 0.00 H new ATOM 0 HA PHE B 25 9.175 1.323 6.128 1.00 0.00 H new ATOM 0 HB2 PHE B 25 6.385 2.409 6.622 1.00 0.00 H new ATOM 0 HB3 PHE B 25 7.262 1.650 7.935 1.00 0.00 H new ATOM 0 HD1 PHE B 25 7.688 4.236 5.244 1.00 0.00 H new ATOM 0 HD2 PHE B 25 8.857 2.888 9.152 1.00 0.00 H new ATOM 0 HE1 PHE B 25 9.003 6.314 5.569 1.00 0.00 H new ATOM 0 HE2 PHE B 25 10.166 4.968 9.478 1.00 0.00 H new ATOM 0 HZ PHE B 25 10.247 6.678 7.682 1.00 0.00 H new ATOM 688 N TYR B 26 7.526 -0.954 5.145 1.00 0.00 N ATOM 689 CA TYR B 26 7.091 -2.370 5.302 1.00 0.00 C ATOM 690 C TYR B 26 8.005 -3.276 4.474 1.00 0.00 C ATOM 691 O TYR B 26 7.759 -3.529 3.311 1.00 0.00 O ATOM 692 CB TYR B 26 5.646 -2.518 4.817 1.00 0.00 C ATOM 693 CG TYR B 26 5.009 -3.707 5.495 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.617 -4.964 5.419 1.00 0.00 C ATOM 695 CD2 TYR B 26 3.812 -3.549 6.204 1.00 0.00 C ATOM 696 CE1 TYR B 26 5.028 -6.066 6.050 1.00 0.00 C ATOM 697 CE2 TYR B 26 3.222 -4.651 6.834 1.00 0.00 C ATOM 698 CZ TYR B 26 3.829 -5.910 6.757 1.00 0.00 C ATOM 699 OH TYR B 26 3.249 -6.996 7.379 1.00 0.00 O ATOM 0 H TYR B 26 7.710 -0.659 4.186 1.00 0.00 H new ATOM 0 HA TYR B 26 7.150 -2.656 6.352 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.081 -1.613 5.040 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.625 -2.648 3.735 1.00 0.00 H new ATOM 0 HD1 TYR B 26 6.541 -5.085 4.873 1.00 0.00 H new ATOM 0 HD2 TYR B 26 3.344 -2.577 6.265 1.00 0.00 H new ATOM 0 HE1 TYR B 26 5.498 -7.037 5.992 1.00 0.00 H new ATOM 0 HE2 TYR B 26 2.298 -4.530 7.380 1.00 0.00 H new ATOM 0 HH TYR B 26 2.423 -6.715 7.825 1.00 0.00 H new