USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 321 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 12 SER OG : rot 180:sc= 0.00846 USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= -0.0113 F(o=-0.89,f=-0.0029) USER MOD Single : A 5 GLN :FLIP amide:sc= -4.38! C(o=-5.1!,f=-4.4!) USER MOD Single : A 8 THR OG1 : rot 172:sc= -0.501 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.0569 F(o=-0.59,f=-0.057) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -1.21 F(o=-2.9!,f=-1.2) USER MOD Single : B 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 25 GLN :FLIP amide:sc= 0 F(o=-1.4!,f=0) USER MOD Single : B 26 HIS : no HE2:sc= 1.16 K(o=1.2,f=-3.6!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 1.657 18.603 -10.874 1.00 0.00 N ATOM 11 CA ILE A 2 2.648 17.570 -10.462 1.00 0.00 C ATOM 12 C ILE A 2 2.322 16.239 -11.153 1.00 0.00 C ATOM 13 O ILE A 2 3.190 15.439 -11.418 1.00 0.00 O ATOM 14 CB ILE A 2 2.602 17.405 -8.930 1.00 0.00 C ATOM 15 CG1 ILE A 2 3.545 16.262 -8.492 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.160 17.119 -8.471 1.00 0.00 C ATOM 17 CD1 ILE A 2 3.524 16.109 -6.977 1.00 0.00 C ATOM 0 HA ILE A 2 3.650 17.880 -10.757 1.00 0.00 H new ATOM 0 HB ILE A 2 2.937 18.331 -8.463 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.238 15.328 -8.963 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.560 16.470 -8.829 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.139 17.004 -7.387 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.515 17.948 -8.761 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.804 16.202 -8.940 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.193 15.300 -6.684 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.853 17.039 -6.513 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.510 15.879 -6.649 1.00 0.00 H new ATOM 29 N VAL A 3 1.079 15.991 -11.437 1.00 0.00 N ATOM 30 CA VAL A 3 0.705 14.706 -12.089 1.00 0.00 C ATOM 31 C VAL A 3 1.406 14.554 -13.446 1.00 0.00 C ATOM 32 O VAL A 3 2.002 13.539 -13.729 1.00 0.00 O ATOM 33 CB VAL A 3 -0.813 14.681 -12.272 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.229 13.399 -12.989 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.479 14.730 -10.896 1.00 0.00 C ATOM 0 H VAL A 3 0.301 16.623 -11.246 1.00 0.00 H new ATOM 0 HA VAL A 3 1.022 13.874 -11.460 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.122 15.540 -12.868 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.312 13.388 -13.116 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.749 13.357 -13.966 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.924 12.536 -12.397 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.562 14.713 -11.015 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.165 13.867 -10.309 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.185 15.645 -10.382 1.00 0.00 H new ATOM 45 N GLU A 4 1.334 15.537 -14.294 1.00 0.00 N ATOM 46 CA GLU A 4 1.990 15.408 -15.631 1.00 0.00 C ATOM 47 C GLU A 4 3.456 14.991 -15.483 1.00 0.00 C ATOM 48 O GLU A 4 3.873 13.963 -15.972 1.00 0.00 O ATOM 49 CB GLU A 4 1.935 16.760 -16.354 1.00 0.00 C ATOM 50 CG GLU A 4 2.814 16.726 -17.620 1.00 0.00 C ATOM 51 CD GLU A 4 2.314 17.760 -18.634 1.00 0.00 C ATOM 52 OE1 GLU A 4 2.160 18.909 -18.251 1.00 0.00 O ATOM 53 OE2 GLU A 4 2.095 17.386 -19.774 1.00 0.00 O ATOM 0 H GLU A 4 0.854 16.421 -14.126 1.00 0.00 H new ATOM 0 HA GLU A 4 1.460 14.645 -16.201 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.905 16.994 -16.624 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.277 17.551 -15.687 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.851 16.934 -17.358 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.790 15.730 -18.062 1.00 0.00 H new ATOM 60 N GLN A 5 4.250 15.801 -14.854 1.00 0.00 N ATOM 61 CA GLN A 5 5.695 15.472 -14.733 1.00 0.00 C ATOM 62 C GLN A 5 5.919 14.135 -14.010 1.00 0.00 C ATOM 63 O GLN A 5 6.793 13.376 -14.369 1.00 0.00 O ATOM 64 CB GLN A 5 6.407 16.585 -13.958 1.00 0.00 C ATOM 65 CG GLN A 5 6.236 17.922 -14.690 1.00 0.00 C ATOM 66 CD GLN A 5 4.844 18.491 -14.413 0.50 0.00 C ATOM 67 OE1 GLN A 5 4.357 18.422 -13.207 0.50 0.00 O flip ATOM 68 NE2 GLN A 5 4.195 19.004 -15.303 0.50 0.00 N flip ATOM 0 H GLN A 5 3.964 16.677 -14.417 1.00 0.00 H new ATOM 0 HA GLN A 5 6.102 15.385 -15.741 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.998 16.657 -12.950 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.466 16.349 -13.856 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.999 18.627 -14.361 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.374 17.780 -15.762 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.577 19.058 -16.247 0.50 0.00 H new ATOM 0 HE22 GLN A 5 3.268 19.381 -15.106 0.50 0.00 H new ATOM 77 N CYS A 6 5.177 13.864 -12.972 1.00 0.00 N ATOM 78 CA CYS A 6 5.384 12.596 -12.195 1.00 0.00 C ATOM 79 C CYS A 6 4.598 11.418 -12.790 1.00 0.00 C ATOM 80 O CYS A 6 5.106 10.321 -12.910 1.00 0.00 O ATOM 81 CB CYS A 6 4.928 12.849 -10.759 1.00 0.00 C ATOM 82 SG CYS A 6 5.405 14.525 -10.303 1.00 0.00 S ATOM 0 H CYS A 6 4.431 14.465 -12.622 1.00 0.00 H new ATOM 0 HA CYS A 6 6.439 12.325 -12.234 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.848 12.725 -10.676 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.385 12.127 -10.082 1.00 0.00 H new ATOM 87 N CYS A 7 3.354 11.616 -13.119 1.00 0.00 N ATOM 88 CA CYS A 7 2.541 10.486 -13.663 1.00 0.00 C ATOM 89 C CYS A 7 2.787 10.306 -15.167 1.00 0.00 C ATOM 90 O CYS A 7 3.104 9.223 -15.619 1.00 0.00 O ATOM 91 CB CYS A 7 1.061 10.770 -13.404 1.00 0.00 C ATOM 92 SG CYS A 7 0.080 9.310 -13.830 1.00 0.00 S ATOM 0 H CYS A 7 2.863 12.506 -13.037 1.00 0.00 H new ATOM 0 HA CYS A 7 2.836 9.563 -13.163 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.908 11.031 -12.357 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.735 11.625 -13.996 1.00 0.00 H new ATOM 97 N THR A 8 2.649 11.342 -15.949 1.00 0.00 N ATOM 98 CA THR A 8 2.884 11.190 -17.416 1.00 0.00 C ATOM 99 C THR A 8 4.381 10.999 -17.662 1.00 0.00 C ATOM 100 O THR A 8 4.796 10.371 -18.615 1.00 0.00 O ATOM 101 CB THR A 8 2.391 12.440 -18.151 1.00 0.00 C ATOM 102 OG1 THR A 8 1.131 12.830 -17.625 1.00 0.00 O ATOM 103 CG2 THR A 8 2.247 12.137 -19.639 1.00 0.00 C ATOM 0 H THR A 8 2.387 12.278 -15.641 1.00 0.00 H new ATOM 0 HA THR A 8 2.338 10.324 -17.789 1.00 0.00 H new ATOM 0 HB THR A 8 3.111 13.247 -18.014 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.874 13.698 -18.001 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.896 13.028 -20.159 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.213 11.837 -20.044 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.529 11.329 -19.778 1.00 0.00 H new ATOM 111 N SER A 9 5.190 11.534 -16.791 1.00 0.00 N ATOM 112 CA SER A 9 6.672 11.401 -16.923 1.00 0.00 C ATOM 113 C SER A 9 7.232 11.073 -15.543 1.00 0.00 C ATOM 114 O SER A 9 6.513 11.074 -14.571 1.00 0.00 O ATOM 115 CB SER A 9 7.263 12.721 -17.410 1.00 0.00 C ATOM 116 OG SER A 9 6.835 12.966 -18.743 1.00 0.00 O ATOM 0 H SER A 9 4.883 12.068 -15.978 1.00 0.00 H new ATOM 0 HA SER A 9 6.924 10.618 -17.638 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.947 13.536 -16.759 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.351 12.683 -17.367 1.00 0.00 H new ATOM 0 HG SER A 9 7.212 13.814 -19.057 1.00 0.00 H new ATOM 122 N ILE A 10 8.500 10.794 -15.431 1.00 0.00 N ATOM 123 CA ILE A 10 9.060 10.480 -14.081 1.00 0.00 C ATOM 124 C ILE A 10 9.477 11.784 -13.399 1.00 0.00 C ATOM 125 O ILE A 10 10.184 12.596 -13.961 1.00 0.00 O ATOM 126 CB ILE A 10 10.265 9.539 -14.209 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.839 8.287 -15.007 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.745 9.132 -12.804 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.818 7.129 -14.769 1.00 0.00 C ATOM 0 H ILE A 10 9.167 10.769 -16.202 1.00 0.00 H new ATOM 0 HA ILE A 10 8.300 9.981 -13.480 1.00 0.00 H new ATOM 0 HB ILE A 10 11.080 10.041 -14.730 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.834 7.986 -14.711 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.800 8.524 -16.070 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.601 8.463 -12.892 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.036 10.023 -12.247 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.938 8.622 -12.278 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.498 6.258 -15.341 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.817 7.426 -15.089 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.836 6.880 -13.708 1.00 0.00 H new ATOM 141 N CYS A 11 9.032 11.987 -12.188 1.00 0.00 N ATOM 142 CA CYS A 11 9.382 13.235 -11.449 1.00 0.00 C ATOM 143 C CYS A 11 10.638 13.008 -10.614 1.00 0.00 C ATOM 144 O CYS A 11 11.274 11.974 -10.670 1.00 0.00 O ATOM 145 CB CYS A 11 8.225 13.605 -10.503 1.00 0.00 C ATOM 146 SG CYS A 11 7.134 14.802 -11.294 1.00 0.00 S ATOM 0 H CYS A 11 8.436 11.337 -11.675 1.00 0.00 H new ATOM 0 HA CYS A 11 9.557 14.037 -12.166 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.663 12.710 -10.237 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.622 14.020 -9.576 1.00 0.00 H new ATOM 151 N SER A 12 10.964 13.980 -9.815 1.00 0.00 N ATOM 152 CA SER A 12 12.140 13.884 -8.919 1.00 0.00 C ATOM 153 C SER A 12 11.724 14.436 -7.556 1.00 0.00 C ATOM 154 O SER A 12 10.828 15.245 -7.444 1.00 0.00 O ATOM 155 CB SER A 12 13.306 14.705 -9.508 1.00 0.00 C ATOM 156 OG SER A 12 12.983 15.079 -10.841 1.00 0.00 O ATOM 0 H SER A 12 10.450 14.858 -9.745 1.00 0.00 H new ATOM 0 HA SER A 12 12.474 12.852 -8.817 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.486 15.592 -8.901 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.224 14.118 -9.494 1.00 0.00 H new ATOM 0 HG SER A 12 13.719 15.603 -11.221 1.00 0.00 H new ATOM 162 N LEU A 13 12.374 14.004 -6.530 1.00 0.00 N ATOM 163 CA LEU A 13 12.056 14.489 -5.162 1.00 0.00 C ATOM 164 C LEU A 13 11.873 16.000 -5.193 1.00 0.00 C ATOM 165 O LEU A 13 10.833 16.533 -4.875 1.00 0.00 O ATOM 166 CB LEU A 13 13.254 14.156 -4.274 1.00 0.00 C ATOM 167 CG LEU A 13 13.150 14.875 -2.928 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.757 14.661 -2.339 1.00 0.00 C ATOM 169 CD2 LEU A 13 14.190 14.303 -1.975 1.00 0.00 C ATOM 0 H LEU A 13 13.130 13.321 -6.575 1.00 0.00 H new ATOM 0 HA LEU A 13 11.144 14.023 -4.788 1.00 0.00 H new ATOM 0 HB2 LEU A 13 13.305 13.079 -4.113 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.177 14.447 -4.776 1.00 0.00 H new ATOM 0 HG LEU A 13 13.324 15.942 -3.070 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.685 15.174 -1.380 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.008 15.061 -3.022 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.583 13.595 -2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.121 14.812 -1.013 1.00 0.00 H new ATOM 0 HD22 LEU A 13 14.009 13.237 -1.836 1.00 0.00 H new ATOM 0 HD23 LEU A 13 15.186 14.450 -2.393 1.00 0.00 H new ATOM 181 N TYR A 14 12.904 16.668 -5.579 1.00 0.00 N ATOM 182 CA TYR A 14 12.883 18.156 -5.661 1.00 0.00 C ATOM 183 C TYR A 14 11.604 18.592 -6.355 1.00 0.00 C ATOM 184 O TYR A 14 10.909 19.482 -5.907 1.00 0.00 O ATOM 185 CB TYR A 14 14.106 18.613 -6.449 1.00 0.00 C ATOM 186 CG TYR A 14 15.258 17.700 -6.104 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.842 17.746 -4.832 1.00 0.00 C ATOM 188 CD2 TYR A 14 15.727 16.802 -7.053 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.902 16.887 -4.520 1.00 0.00 C ATOM 190 CE2 TYR A 14 16.783 15.942 -6.749 1.00 0.00 C ATOM 191 CZ TYR A 14 17.374 15.983 -5.480 1.00 0.00 C ATOM 192 OH TYR A 14 18.419 15.134 -5.177 1.00 0.00 O ATOM 0 H TYR A 14 13.790 16.243 -5.851 1.00 0.00 H new ATOM 0 HA TYR A 14 12.911 18.602 -4.667 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.902 18.580 -7.519 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.353 19.646 -6.203 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.475 18.443 -4.093 1.00 0.00 H new ATOM 0 HD2 TYR A 14 15.272 16.769 -8.032 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.355 16.921 -3.540 1.00 0.00 H new ATOM 0 HE2 TYR A 14 17.144 15.246 -7.491 1.00 0.00 H new ATOM 0 HH TYR A 14 18.620 14.572 -5.954 1.00 0.00 H new ATOM 202 N GLN A 15 11.271 17.945 -7.429 1.00 0.00 N ATOM 203 CA GLN A 15 10.013 18.302 -8.125 1.00 0.00 C ATOM 204 C GLN A 15 8.866 17.972 -7.183 1.00 0.00 C ATOM 205 O GLN A 15 7.867 18.651 -7.151 1.00 0.00 O ATOM 206 CB GLN A 15 9.878 17.509 -9.427 1.00 0.00 C ATOM 207 CG GLN A 15 10.854 18.058 -10.468 1.00 0.00 C ATOM 208 CD GLN A 15 10.507 17.479 -11.827 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.283 17.564 -12.239 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 11.353 16.948 -12.518 1.00 0.00 N flip ATOM 0 H GLN A 15 11.810 17.190 -7.853 1.00 0.00 H new ATOM 0 HA GLN A 15 10.006 19.361 -8.384 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.082 16.454 -9.244 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.856 17.576 -9.801 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.799 19.146 -10.498 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.877 17.797 -10.198 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.316 16.885 -12.187 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.101 16.566 -13.429 1.00 0.00 H new ATOM 219 N LEU A 16 9.015 16.953 -6.379 1.00 0.00 N ATOM 220 CA LEU A 16 7.919 16.627 -5.421 1.00 0.00 C ATOM 221 C LEU A 16 7.933 17.669 -4.312 1.00 0.00 C ATOM 222 O LEU A 16 6.910 18.041 -3.771 1.00 0.00 O ATOM 223 CB LEU A 16 8.125 15.225 -4.807 1.00 0.00 C ATOM 224 CG LEU A 16 7.165 14.209 -5.431 1.00 0.00 C ATOM 225 CD1 LEU A 16 7.530 13.996 -6.891 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.267 12.882 -4.675 1.00 0.00 C ATOM 0 H LEU A 16 9.831 16.343 -6.343 1.00 0.00 H new ATOM 0 HA LEU A 16 6.965 16.632 -5.948 1.00 0.00 H new ATOM 0 HB2 LEU A 16 9.154 14.903 -4.964 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.965 15.268 -3.730 1.00 0.00 H new ATOM 0 HG LEU A 16 6.144 14.584 -5.366 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.846 13.273 -7.335 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.455 14.942 -7.427 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.551 13.620 -6.960 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.584 12.157 -5.118 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.288 12.505 -4.738 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.002 13.038 -3.629 1.00 0.00 H new ATOM 238 N GLU A 17 9.093 18.121 -3.960 1.00 0.00 N ATOM 239 CA GLU A 17 9.204 19.112 -2.881 1.00 0.00 C ATOM 240 C GLU A 17 8.541 20.416 -3.290 1.00 0.00 C ATOM 241 O GLU A 17 7.929 21.106 -2.499 1.00 0.00 O ATOM 242 CB GLU A 17 10.671 19.391 -2.617 1.00 0.00 C ATOM 243 CG GLU A 17 11.395 18.118 -2.141 1.00 0.00 C ATOM 244 CD GLU A 17 12.592 18.492 -1.261 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.373 18.838 -0.111 1.00 0.00 O ATOM 246 OE2 GLU A 17 13.707 18.425 -1.752 1.00 0.00 O ATOM 0 H GLU A 17 9.978 17.840 -4.382 1.00 0.00 H new ATOM 0 HA GLU A 17 8.715 18.717 -1.990 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.143 19.765 -3.525 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.767 20.172 -1.863 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.706 17.486 -1.581 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.732 17.539 -3.001 1.00 0.00 H new ATOM 253 N ASN A 18 8.690 20.755 -4.521 1.00 0.00 N ATOM 254 CA ASN A 18 8.112 22.023 -5.041 1.00 0.00 C ATOM 255 C ASN A 18 6.649 22.143 -4.620 1.00 0.00 C ATOM 256 O ASN A 18 6.138 23.217 -4.372 1.00 0.00 O ATOM 257 CB ASN A 18 8.188 21.980 -6.580 1.00 0.00 C ATOM 258 CG ASN A 18 9.387 22.791 -7.087 1.00 0.00 C ATOM 259 OD1 ASN A 18 10.275 22.210 -7.845 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 9.514 23.962 -6.790 1.00 0.00 N flip ATOM 0 H ASN A 18 9.197 20.202 -5.212 1.00 0.00 H new ATOM 0 HA ASN A 18 8.665 22.875 -4.645 1.00 0.00 H new ATOM 0 HB2 ASN A 18 8.274 20.947 -6.916 1.00 0.00 H new ATOM 0 HB3 ASN A 18 7.267 22.378 -7.006 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.819 24.416 -6.197 1.00 0.00 H new ATOM 0 HD22 ASN A 18 10.315 24.491 -7.134 1.00 0.00 H new ATOM 267 N TYR A 19 5.973 21.048 -4.608 1.00 0.00 N ATOM 268 CA TYR A 19 4.521 21.049 -4.286 1.00 0.00 C ATOM 269 C TYR A 19 4.247 20.923 -2.788 1.00 0.00 C ATOM 270 O TYR A 19 3.108 20.856 -2.387 1.00 0.00 O ATOM 271 CB TYR A 19 3.896 19.877 -5.023 1.00 0.00 C ATOM 272 CG TYR A 19 4.365 19.912 -6.460 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.031 20.993 -7.272 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.142 18.874 -6.972 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.472 21.043 -8.600 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.587 18.917 -8.302 1.00 0.00 C ATOM 277 CZ TYR A 19 5.253 20.005 -9.114 1.00 0.00 C ATOM 278 OH TYR A 19 5.689 20.050 -10.423 1.00 0.00 O ATOM 0 H TYR A 19 6.365 20.128 -4.811 1.00 0.00 H new ATOM 0 HA TYR A 19 4.091 22.001 -4.597 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.184 18.937 -4.553 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.809 19.937 -4.977 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.429 21.797 -6.875 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.402 18.035 -6.344 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.209 21.883 -9.226 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.187 18.111 -8.698 1.00 0.00 H new ATOM 0 HH TYR A 19 6.221 19.250 -10.618 1.00 0.00 H new ATOM 288 N CYS A 20 5.234 20.888 -1.941 1.00 0.00 N ATOM 289 CA CYS A 20 4.900 20.777 -0.496 1.00 0.00 C ATOM 290 C CYS A 20 4.379 22.110 0.024 1.00 0.00 C ATOM 291 O CYS A 20 5.062 22.828 0.725 1.00 0.00 O ATOM 292 CB CYS A 20 6.110 20.394 0.313 1.00 0.00 C ATOM 293 SG CYS A 20 6.815 18.876 -0.342 1.00 0.00 S ATOM 0 H CYS A 20 6.226 20.930 -2.174 1.00 0.00 H new ATOM 0 HA CYS A 20 4.138 20.005 -0.393 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.850 21.194 0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.833 20.257 1.358 1.00 0.00 H new ATOM 298 N ASN A 21 3.171 22.431 -0.306 1.00 0.00 N ATOM 299 CA ASN A 21 2.573 23.705 0.171 1.00 0.00 C ATOM 300 C ASN A 21 3.506 24.870 -0.164 1.00 0.00 C ATOM 301 O ASN A 21 4.549 24.620 -0.746 1.00 0.00 O ATOM 302 CB ASN A 21 2.370 23.624 1.685 1.00 0.00 C ATOM 303 CG ASN A 21 1.833 24.958 2.204 1.00 0.00 C ATOM 304 OD1 ASN A 21 1.086 25.694 1.426 1.00 0.00 O flip ATOM 305 ND2 ASN A 21 2.095 25.336 3.328 1.00 0.00 N flip ATOM 306 OXT ASN A 21 3.162 25.993 0.167 1.00 0.00 O ATOM 0 H ASN A 21 2.561 21.862 -0.893 1.00 0.00 H new ATOM 0 HA ASN A 21 1.613 23.867 -0.320 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.673 22.822 1.926 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.313 23.385 2.176 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.678 24.762 3.936 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.732 26.228 3.664 1.00 0.00 H new ATOM 314 N PHE B 22 15.904 9.082 -3.598 1.00 0.00 N ATOM 315 CA PHE B 22 14.437 8.935 -3.816 1.00 0.00 C ATOM 316 C PHE B 22 14.190 7.796 -4.813 1.00 0.00 C ATOM 317 O PHE B 22 14.744 6.722 -4.686 1.00 0.00 O ATOM 318 CB PHE B 22 13.873 10.258 -4.361 1.00 0.00 C ATOM 319 CG PHE B 22 12.395 10.368 -4.037 1.00 0.00 C ATOM 320 CD1 PHE B 22 11.982 10.520 -2.706 1.00 0.00 C ATOM 321 CD2 PHE B 22 11.440 10.315 -5.062 1.00 0.00 C ATOM 322 CE1 PHE B 22 10.619 10.617 -2.401 1.00 0.00 C ATOM 323 CE2 PHE B 22 10.077 10.414 -4.755 1.00 0.00 C ATOM 324 CZ PHE B 22 9.667 10.564 -3.425 1.00 0.00 C ATOM 0 HA PHE B 22 13.937 8.698 -2.877 1.00 0.00 H new ATOM 0 HB2 PHE B 22 14.412 11.099 -3.925 1.00 0.00 H new ATOM 0 HB3 PHE B 22 14.021 10.309 -5.440 1.00 0.00 H new ATOM 0 HD1 PHE B 22 12.716 10.562 -1.915 1.00 0.00 H new ATOM 0 HD2 PHE B 22 11.755 10.198 -6.088 1.00 0.00 H new ATOM 0 HE1 PHE B 22 10.302 10.733 -1.375 1.00 0.00 H new ATOM 0 HE2 PHE B 22 9.342 10.375 -5.545 1.00 0.00 H new ATOM 0 HZ PHE B 22 8.616 10.639 -3.189 1.00 0.00 H new ATOM 336 N VAL B 23 13.361 8.014 -5.800 1.00 0.00 N ATOM 337 CA VAL B 23 13.080 6.936 -6.793 1.00 0.00 C ATOM 338 C VAL B 23 12.747 7.552 -8.154 1.00 0.00 C ATOM 339 O VAL B 23 12.472 8.730 -8.267 1.00 0.00 O ATOM 340 CB VAL B 23 11.894 6.112 -6.302 1.00 0.00 C ATOM 341 CG1 VAL B 23 10.743 7.056 -5.986 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.461 5.115 -7.384 1.00 0.00 C ATOM 0 H VAL B 23 12.867 8.892 -5.961 1.00 0.00 H new ATOM 0 HA VAL B 23 13.958 6.300 -6.900 1.00 0.00 H new ATOM 0 HB VAL B 23 12.179 5.556 -5.409 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.887 6.481 -5.633 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.051 7.759 -5.212 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.465 7.605 -6.886 1.00 0.00 H new ATOM 0 HG21 VAL B 23 10.614 4.532 -7.023 1.00 0.00 H new ATOM 0 HG22 VAL B 23 11.171 5.658 -8.284 1.00 0.00 H new ATOM 0 HG23 VAL B 23 12.290 4.446 -7.615 1.00 0.00 H new ATOM 352 N ASN B 24 12.759 6.746 -9.182 1.00 0.00 N ATOM 353 CA ASN B 24 12.435 7.230 -10.559 1.00 0.00 C ATOM 354 C ASN B 24 11.276 6.389 -11.097 1.00 0.00 C ATOM 355 O ASN B 24 11.453 5.550 -11.957 1.00 0.00 O ATOM 356 CB ASN B 24 13.665 7.046 -11.455 1.00 0.00 C ATOM 357 CG ASN B 24 14.655 8.189 -11.212 1.00 0.00 C ATOM 358 OD1 ASN B 24 15.596 8.043 -10.457 1.00 0.00 O ATOM 359 ND2 ASN B 24 14.481 9.328 -11.824 1.00 0.00 N ATOM 0 H ASN B 24 12.984 5.753 -9.125 1.00 0.00 H new ATOM 0 HA ASN B 24 12.158 8.284 -10.543 1.00 0.00 H new ATOM 0 HB2 ASN B 24 14.141 6.088 -11.244 1.00 0.00 H new ATOM 0 HB3 ASN B 24 13.365 7.028 -12.503 1.00 0.00 H new ATOM 0 HD21 ASN B 24 15.135 10.095 -11.669 1.00 0.00 H new ATOM 0 HD22 ASN B 24 13.691 9.451 -12.458 1.00 0.00 H new ATOM 366 N GLN B 25 10.093 6.593 -10.569 1.00 0.00 N ATOM 367 CA GLN B 25 8.903 5.798 -11.007 1.00 0.00 C ATOM 368 C GLN B 25 7.813 6.730 -11.546 1.00 0.00 C ATOM 369 O GLN B 25 7.873 7.935 -11.404 1.00 0.00 O ATOM 370 CB GLN B 25 8.355 5.039 -9.780 1.00 0.00 C ATOM 371 CG GLN B 25 9.015 3.659 -9.669 1.00 0.00 C ATOM 372 CD GLN B 25 8.389 2.886 -8.507 1.00 0.00 C ATOM 373 OE1 GLN B 25 7.404 3.421 -7.839 1.00 0.00 O flip ATOM 374 NE2 GLN B 25 8.800 1.784 -8.203 1.00 0.00 N flip ATOM 0 H GLN B 25 9.900 7.285 -9.845 1.00 0.00 H new ATOM 0 HA GLN B 25 9.194 5.104 -11.796 1.00 0.00 H new ATOM 0 HB2 GLN B 25 8.545 5.614 -8.874 1.00 0.00 H new ATOM 0 HB3 GLN B 25 7.274 4.927 -9.866 1.00 0.00 H new ATOM 0 HG2 GLN B 25 8.885 3.106 -10.599 1.00 0.00 H new ATOM 0 HG3 GLN B 25 10.088 3.769 -9.511 1.00 0.00 H new ATOM 0 HE21 GLN B 25 9.570 1.365 -8.725 1.00 0.00 H new ATOM 0 HE22 GLN B 25 8.375 1.278 -7.426 1.00 0.00 H new ATOM 383 N HIS B 26 6.798 6.156 -12.137 1.00 0.00 N ATOM 384 CA HIS B 26 5.664 6.963 -12.667 1.00 0.00 C ATOM 385 C HIS B 26 4.625 7.072 -11.553 1.00 0.00 C ATOM 386 O HIS B 26 3.780 6.214 -11.391 1.00 0.00 O ATOM 387 CB HIS B 26 5.053 6.251 -13.884 1.00 0.00 C ATOM 388 CG HIS B 26 5.817 6.616 -15.129 1.00 0.00 C ATOM 389 ND1 HIS B 26 5.393 7.624 -15.985 1.00 0.00 N ATOM 390 CD2 HIS B 26 6.975 6.120 -15.677 1.00 0.00 C ATOM 391 CE1 HIS B 26 6.282 7.703 -16.991 1.00 0.00 C ATOM 392 NE2 HIS B 26 7.261 6.809 -16.849 1.00 0.00 N ATOM 0 H HIS B 26 6.707 5.150 -12.276 1.00 0.00 H new ATOM 0 HA HIS B 26 5.999 7.952 -12.978 1.00 0.00 H new ATOM 0 HB2 HIS B 26 5.078 5.172 -13.735 1.00 0.00 H new ATOM 0 HB3 HIS B 26 4.006 6.533 -13.994 1.00 0.00 H new ATOM 0 HD1 HIS B 26 4.559 8.200 -15.871 1.00 0.00 H new ATOM 0 HD2 HIS B 26 7.570 5.320 -15.262 1.00 0.00 H new ATOM 0 HE1 HIS B 26 6.212 8.403 -17.811 1.00 0.00 H new ATOM 400 N LEU B 27 4.706 8.101 -10.763 1.00 0.00 N ATOM 401 CA LEU B 27 3.752 8.251 -9.630 1.00 0.00 C ATOM 402 C LEU B 27 2.450 8.894 -10.106 1.00 0.00 C ATOM 403 O LEU B 27 2.457 9.802 -10.908 1.00 0.00 O ATOM 404 CB LEU B 27 4.367 9.143 -8.552 1.00 0.00 C ATOM 405 CG LEU B 27 5.828 8.758 -8.274 1.00 0.00 C ATOM 406 CD1 LEU B 27 6.501 9.877 -7.477 1.00 0.00 C ATOM 407 CD2 LEU B 27 5.868 7.468 -7.453 1.00 0.00 C ATOM 0 H LEU B 27 5.394 8.849 -10.852 1.00 0.00 H new ATOM 0 HA LEU B 27 3.542 7.260 -9.227 1.00 0.00 H new ATOM 0 HB2 LEU B 27 4.317 10.185 -8.868 1.00 0.00 H new ATOM 0 HB3 LEU B 27 3.786 9.060 -7.634 1.00 0.00 H new ATOM 0 HG LEU B 27 6.351 8.608 -9.219 1.00 0.00 H new ATOM 0 HD11 LEU B 27 7.538 9.608 -7.277 1.00 0.00 H new ATOM 0 HD12 LEU B 27 6.470 10.802 -8.052 1.00 0.00 H new ATOM 0 HD13 LEU B 27 5.975 10.019 -6.533 1.00 0.00 H new ATOM 0 HD21 LEU B 27 6.904 7.194 -7.256 1.00 0.00 H new ATOM 0 HD22 LEU B 27 5.347 7.622 -6.508 1.00 0.00 H new ATOM 0 HD23 LEU B 27 5.381 6.667 -8.010 1.00 0.00 H new ATOM 419 N CYS B 28 1.329 8.448 -9.596 1.00 0.00 N ATOM 420 CA CYS B 28 0.028 9.053 -10.010 1.00 0.00 C ATOM 421 C CYS B 28 -0.918 9.129 -8.813 1.00 0.00 C ATOM 422 O CYS B 28 -1.221 8.139 -8.178 1.00 0.00 O ATOM 423 CB CYS B 28 -0.606 8.193 -11.105 1.00 0.00 C ATOM 424 SG CYS B 28 0.592 7.940 -12.438 1.00 0.00 S ATOM 0 H CYS B 28 1.259 7.694 -8.913 1.00 0.00 H new ATOM 0 HA CYS B 28 0.206 10.059 -10.389 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -0.918 7.233 -10.694 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -1.501 8.680 -11.493 1.00 0.00 H new ATOM 429 N GLY B 29 -1.400 10.309 -8.527 1.00 0.00 N ATOM 430 CA GLY B 29 -2.351 10.501 -7.395 1.00 0.00 C ATOM 431 C GLY B 29 -1.977 9.632 -6.191 1.00 0.00 C ATOM 432 O GLY B 29 -1.033 9.907 -5.489 1.00 0.00 O ATOM 0 H GLY B 29 -1.171 11.161 -9.039 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -2.358 11.550 -7.099 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -3.361 10.255 -7.722 1.00 0.00 H new ATOM 436 N SER B 30 -2.737 8.601 -5.937 1.00 0.00 N ATOM 437 CA SER B 30 -2.464 7.718 -4.760 1.00 0.00 C ATOM 438 C SER B 30 -0.958 7.510 -4.556 1.00 0.00 C ATOM 439 O SER B 30 -0.417 7.834 -3.519 1.00 0.00 O ATOM 440 CB SER B 30 -3.136 6.363 -4.979 1.00 0.00 C ATOM 441 OG SER B 30 -4.528 6.559 -5.194 1.00 0.00 O ATOM 0 H SER B 30 -3.544 8.328 -6.499 1.00 0.00 H new ATOM 0 HA SER B 30 -2.866 8.201 -3.869 1.00 0.00 H new ATOM 0 HB2 SER B 30 -2.691 5.858 -5.836 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.977 5.721 -4.113 1.00 0.00 H new ATOM 0 HG SER B 30 -4.962 5.692 -5.337 1.00 0.00 H new ATOM 447 N ASP B 31 -0.279 6.970 -5.525 1.00 0.00 N ATOM 448 CA ASP B 31 1.185 6.743 -5.365 1.00 0.00 C ATOM 449 C ASP B 31 1.902 8.090 -5.237 1.00 0.00 C ATOM 450 O ASP B 31 2.766 8.269 -4.404 1.00 0.00 O ATOM 451 CB ASP B 31 1.715 5.987 -6.589 1.00 0.00 C ATOM 452 CG ASP B 31 0.684 4.948 -7.032 1.00 0.00 C ATOM 453 OD1 ASP B 31 -0.222 5.315 -7.762 1.00 0.00 O ATOM 454 OD2 ASP B 31 0.818 3.802 -6.634 1.00 0.00 O ATOM 0 H ASP B 31 -0.671 6.676 -6.420 1.00 0.00 H new ATOM 0 HA ASP B 31 1.369 6.154 -4.466 1.00 0.00 H new ATOM 0 HB2 ASP B 31 1.916 6.685 -7.402 1.00 0.00 H new ATOM 0 HB3 ASP B 31 2.659 5.498 -6.347 1.00 0.00 H new ATOM 459 N LEU B 32 1.545 9.031 -6.064 1.00 0.00 N ATOM 460 CA LEU B 32 2.190 10.377 -6.026 1.00 0.00 C ATOM 461 C LEU B 32 1.844 11.073 -4.726 1.00 0.00 C ATOM 462 O LEU B 32 2.703 11.353 -3.920 1.00 0.00 O ATOM 463 CB LEU B 32 1.664 11.166 -7.222 1.00 0.00 C ATOM 464 CG LEU B 32 2.060 12.643 -7.148 1.00 0.00 C ATOM 465 CD1 LEU B 32 3.597 12.782 -6.998 1.00 0.00 C ATOM 466 CD2 LEU B 32 1.560 13.327 -8.440 1.00 0.00 C ATOM 0 H LEU B 32 0.823 8.925 -6.776 1.00 0.00 H new ATOM 0 HA LEU B 32 3.276 10.296 -6.079 1.00 0.00 H new ATOM 0 HB2 LEU B 32 2.052 10.731 -8.143 1.00 0.00 H new ATOM 0 HB3 LEU B 32 0.578 11.083 -7.263 1.00 0.00 H new ATOM 0 HG LEU B 32 1.609 13.120 -6.278 1.00 0.00 H new ATOM 0 HD11 LEU B 32 3.864 13.838 -6.947 1.00 0.00 H new ATOM 0 HD12 LEU B 32 3.920 12.281 -6.085 1.00 0.00 H new ATOM 0 HD13 LEU B 32 4.089 12.325 -7.856 1.00 0.00 H new ATOM 0 HD21 LEU B 32 1.827 14.384 -8.419 1.00 0.00 H new ATOM 0 HD22 LEU B 32 2.023 12.853 -9.305 1.00 0.00 H new ATOM 0 HD23 LEU B 32 0.477 13.228 -8.508 1.00 0.00 H new ATOM 478 N VAL B 33 0.597 11.346 -4.511 1.00 0.00 N ATOM 479 CA VAL B 33 0.169 12.003 -3.250 1.00 0.00 C ATOM 480 C VAL B 33 0.953 11.398 -2.093 1.00 0.00 C ATOM 481 O VAL B 33 1.655 12.073 -1.367 1.00 0.00 O ATOM 482 CB VAL B 33 -1.316 11.719 -3.035 1.00 0.00 C ATOM 483 CG1 VAL B 33 -1.716 12.075 -1.593 1.00 0.00 C ATOM 484 CG2 VAL B 33 -2.125 12.537 -4.037 1.00 0.00 C ATOM 0 H VAL B 33 -0.159 11.140 -5.164 1.00 0.00 H new ATOM 0 HA VAL B 33 0.346 13.077 -3.304 1.00 0.00 H new ATOM 0 HB VAL B 33 -1.518 10.659 -3.190 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -2.777 11.869 -1.448 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -1.132 11.476 -0.895 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -1.524 13.133 -1.413 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -3.188 12.342 -3.892 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -1.927 13.598 -3.885 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -1.839 12.256 -5.051 1.00 0.00 H new ATOM 494 N GLU B 34 0.851 10.113 -1.943 1.00 0.00 N ATOM 495 CA GLU B 34 1.608 9.441 -0.859 1.00 0.00 C ATOM 496 C GLU B 34 3.076 9.828 -1.020 1.00 0.00 C ATOM 497 O GLU B 34 3.770 10.103 -0.061 1.00 0.00 O ATOM 498 CB GLU B 34 1.448 7.924 -0.974 1.00 0.00 C ATOM 499 CG GLU B 34 0.042 7.526 -0.525 1.00 0.00 C ATOM 500 CD GLU B 34 -0.097 6.003 -0.570 1.00 0.00 C ATOM 501 OE1 GLU B 34 0.833 5.357 -1.025 1.00 0.00 O ATOM 502 OE2 GLU B 34 -1.129 5.509 -0.149 1.00 0.00 O ATOM 0 H GLU B 34 0.278 9.499 -2.522 1.00 0.00 H new ATOM 0 HA GLU B 34 1.236 9.747 0.119 1.00 0.00 H new ATOM 0 HB2 GLU B 34 1.617 7.607 -2.003 1.00 0.00 H new ATOM 0 HB3 GLU B 34 2.194 7.421 -0.359 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -0.145 7.889 0.486 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -0.703 7.989 -1.173 1.00 0.00 H new ATOM 509 N ALA B 35 3.539 9.891 -2.241 1.00 0.00 N ATOM 510 CA ALA B 35 4.945 10.307 -2.482 1.00 0.00 C ATOM 511 C ALA B 35 5.114 11.708 -1.909 1.00 0.00 C ATOM 512 O ALA B 35 6.141 12.043 -1.376 1.00 0.00 O ATOM 513 CB ALA B 35 5.252 10.312 -3.994 1.00 0.00 C ATOM 0 H ALA B 35 3.001 9.672 -3.080 1.00 0.00 H new ATOM 0 HA ALA B 35 5.634 9.611 -2.004 1.00 0.00 H new ATOM 0 HB1 ALA B 35 6.286 10.619 -4.154 1.00 0.00 H new ATOM 0 HB2 ALA B 35 5.104 9.311 -4.399 1.00 0.00 H new ATOM 0 HB3 ALA B 35 4.584 11.010 -4.499 1.00 0.00 H new ATOM 519 N LEU B 36 4.109 12.536 -1.993 1.00 0.00 N ATOM 520 CA LEU B 36 4.258 13.893 -1.422 1.00 0.00 C ATOM 521 C LEU B 36 4.164 13.800 0.096 1.00 0.00 C ATOM 522 O LEU B 36 5.074 14.178 0.804 1.00 0.00 O ATOM 523 CB LEU B 36 3.171 14.795 -1.959 1.00 0.00 C ATOM 524 CG LEU B 36 3.461 15.125 -3.434 1.00 0.00 C ATOM 525 CD1 LEU B 36 2.175 15.663 -4.088 1.00 0.00 C ATOM 526 CD2 LEU B 36 4.622 16.159 -3.538 1.00 0.00 C ATOM 0 H LEU B 36 3.208 12.332 -2.425 1.00 0.00 H new ATOM 0 HA LEU B 36 5.225 14.311 -1.702 1.00 0.00 H new ATOM 0 HB2 LEU B 36 2.201 14.307 -1.868 1.00 0.00 H new ATOM 0 HB3 LEU B 36 3.122 15.713 -1.373 1.00 0.00 H new ATOM 0 HG LEU B 36 3.775 14.224 -3.961 1.00 0.00 H new ATOM 0 HD11 LEU B 36 2.370 15.900 -5.134 1.00 0.00 H new ATOM 0 HD12 LEU B 36 1.392 14.907 -4.027 1.00 0.00 H new ATOM 0 HD13 LEU B 36 1.851 16.564 -3.566 1.00 0.00 H new ATOM 0 HD21 LEU B 36 4.817 16.383 -4.587 1.00 0.00 H new ATOM 0 HD22 LEU B 36 4.342 17.074 -3.017 1.00 0.00 H new ATOM 0 HD23 LEU B 36 5.521 15.743 -3.083 1.00 0.00 H new ATOM 538 N TYR B 37 3.078 13.271 0.605 1.00 0.00 N ATOM 539 CA TYR B 37 2.941 13.121 2.083 1.00 0.00 C ATOM 540 C TYR B 37 4.239 12.528 2.627 1.00 0.00 C ATOM 541 O TYR B 37 4.654 12.793 3.736 1.00 0.00 O ATOM 542 CB TYR B 37 1.785 12.175 2.388 1.00 0.00 C ATOM 543 CG TYR B 37 1.656 12.048 3.879 1.00 0.00 C ATOM 544 CD1 TYR B 37 2.479 11.161 4.577 1.00 0.00 C ATOM 545 CD2 TYR B 37 0.726 12.830 4.561 1.00 0.00 C ATOM 546 CE1 TYR B 37 2.368 11.053 5.967 1.00 0.00 C ATOM 547 CE2 TYR B 37 0.612 12.727 5.950 1.00 0.00 C ATOM 548 CZ TYR B 37 1.433 11.837 6.656 1.00 0.00 C ATOM 549 OH TYR B 37 1.321 11.734 8.028 1.00 0.00 O ATOM 0 H TYR B 37 2.283 12.938 0.060 1.00 0.00 H new ATOM 0 HA TYR B 37 2.746 14.088 2.546 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.859 12.557 1.959 1.00 0.00 H new ATOM 0 HB3 TYR B 37 1.966 11.199 1.939 1.00 0.00 H new ATOM 0 HD1 TYR B 37 3.200 10.559 4.044 1.00 0.00 H new ATOM 0 HD2 TYR B 37 0.094 13.515 4.016 1.00 0.00 H new ATOM 0 HE1 TYR B 37 3.002 10.366 6.508 1.00 0.00 H new ATOM 0 HE2 TYR B 37 -0.108 13.333 6.479 1.00 0.00 H new ATOM 0 HH TYR B 37 0.626 12.348 8.346 1.00 0.00 H new ATOM 559 N LEU B 38 4.889 11.743 1.821 1.00 0.00 N ATOM 560 CA LEU B 38 6.174 11.132 2.219 1.00 0.00 C ATOM 561 C LEU B 38 7.250 12.215 2.160 1.00 0.00 C ATOM 562 O LEU B 38 8.045 12.383 3.063 1.00 0.00 O ATOM 563 CB LEU B 38 6.486 10.021 1.206 1.00 0.00 C ATOM 564 CG LEU B 38 7.751 9.232 1.615 1.00 0.00 C ATOM 565 CD1 LEU B 38 7.583 7.753 1.241 1.00 0.00 C ATOM 566 CD2 LEU B 38 8.993 9.781 0.887 1.00 0.00 C ATOM 0 H LEU B 38 4.573 11.496 0.883 1.00 0.00 H new ATOM 0 HA LEU B 38 6.135 10.717 3.226 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.637 9.341 1.135 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.629 10.456 0.217 1.00 0.00 H new ATOM 0 HG LEU B 38 7.885 9.338 2.692 1.00 0.00 H new ATOM 0 HD11 LEU B 38 8.477 7.201 1.531 1.00 0.00 H new ATOM 0 HD12 LEU B 38 6.718 7.342 1.761 1.00 0.00 H new ATOM 0 HD13 LEU B 38 7.435 7.664 0.165 1.00 0.00 H new ATOM 0 HD21 LEU B 38 9.873 9.212 1.189 1.00 0.00 H new ATOM 0 HD22 LEU B 38 8.853 9.689 -0.190 1.00 0.00 H new ATOM 0 HD23 LEU B 38 9.133 10.830 1.147 1.00 0.00 H new ATOM 578 N VAL B 39 7.264 12.949 1.084 1.00 0.00 N ATOM 579 CA VAL B 39 8.260 14.041 0.901 1.00 0.00 C ATOM 580 C VAL B 39 7.872 15.250 1.761 1.00 0.00 C ATOM 581 O VAL B 39 8.615 15.695 2.614 1.00 0.00 O ATOM 582 CB VAL B 39 8.245 14.444 -0.587 1.00 0.00 C ATOM 583 CG1 VAL B 39 8.934 15.788 -0.799 1.00 0.00 C ATOM 584 CG2 VAL B 39 8.950 13.372 -1.419 1.00 0.00 C ATOM 0 H VAL B 39 6.613 12.836 0.307 1.00 0.00 H new ATOM 0 HA VAL B 39 9.252 13.704 1.201 1.00 0.00 H new ATOM 0 HB VAL B 39 7.206 14.535 -0.905 1.00 0.00 H new ATOM 0 HG11 VAL B 39 8.908 16.047 -1.857 1.00 0.00 H new ATOM 0 HG12 VAL B 39 8.417 16.557 -0.225 1.00 0.00 H new ATOM 0 HG13 VAL B 39 9.970 15.722 -0.466 1.00 0.00 H new ATOM 0 HG21 VAL B 39 8.937 13.660 -2.470 1.00 0.00 H new ATOM 0 HG22 VAL B 39 9.982 13.271 -1.083 1.00 0.00 H new ATOM 0 HG23 VAL B 39 8.434 12.420 -1.298 1.00 0.00 H new ATOM 594 N CYS B 40 6.724 15.800 1.499 1.00 0.00 N ATOM 595 CA CYS B 40 6.257 17.009 2.232 1.00 0.00 C ATOM 596 C CYS B 40 5.951 16.706 3.702 1.00 0.00 C ATOM 597 O CYS B 40 6.359 17.428 4.588 1.00 0.00 O ATOM 598 CB CYS B 40 4.981 17.463 1.550 1.00 0.00 C ATOM 599 SG CYS B 40 5.294 17.564 -0.225 1.00 0.00 S ATOM 0 H CYS B 40 6.074 15.456 0.792 1.00 0.00 H new ATOM 0 HA CYS B 40 7.037 17.770 2.213 1.00 0.00 H new ATOM 0 HB2 CYS B 40 4.171 16.762 1.754 1.00 0.00 H new ATOM 0 HB3 CYS B 40 4.668 18.433 1.936 1.00 0.00 H new ATOM 604 N GLY B 41 5.234 15.656 3.971 1.00 0.00 N ATOM 605 CA GLY B 41 4.905 15.328 5.386 1.00 0.00 C ATOM 606 C GLY B 41 4.001 16.407 5.992 1.00 0.00 C ATOM 607 O GLY B 41 2.908 16.652 5.521 1.00 0.00 O ATOM 0 H GLY B 41 4.861 15.010 3.276 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.407 14.359 5.435 1.00 0.00 H new ATOM 0 HA3 GLY B 41 5.822 15.245 5.969 1.00 0.00 H new ATOM 611 N GLU B 42 4.441 17.032 7.050 1.00 0.00 N ATOM 612 CA GLU B 42 3.605 18.075 7.716 1.00 0.00 C ATOM 613 C GLU B 42 3.360 19.262 6.780 1.00 0.00 C ATOM 614 O GLU B 42 2.267 19.788 6.712 1.00 0.00 O ATOM 615 CB GLU B 42 4.322 18.561 8.979 1.00 0.00 C ATOM 616 CG GLU B 42 3.554 19.738 9.591 1.00 0.00 C ATOM 617 CD GLU B 42 4.020 19.964 11.030 1.00 0.00 C ATOM 618 OE1 GLU B 42 3.636 19.184 11.886 1.00 0.00 O ATOM 619 OE2 GLU B 42 4.752 20.915 11.253 1.00 0.00 O ATOM 0 H GLU B 42 5.348 16.865 7.485 1.00 0.00 H new ATOM 0 HA GLU B 42 2.641 17.637 7.974 1.00 0.00 H new ATOM 0 HB2 GLU B 42 4.397 17.748 9.702 1.00 0.00 H new ATOM 0 HB3 GLU B 42 5.340 18.866 8.736 1.00 0.00 H new ATOM 0 HG2 GLU B 42 3.718 20.639 9.000 1.00 0.00 H new ATOM 0 HG3 GLU B 42 2.483 19.535 9.573 1.00 0.00 H new ATOM 626 N ARG B 43 4.363 19.707 6.078 1.00 0.00 N ATOM 627 CA ARG B 43 4.173 20.878 5.175 1.00 0.00 C ATOM 628 C ARG B 43 2.898 20.710 4.346 1.00 0.00 C ATOM 629 O ARG B 43 2.391 21.661 3.790 1.00 0.00 O ATOM 630 CB ARG B 43 5.369 21.016 4.228 1.00 0.00 C ATOM 631 CG ARG B 43 6.662 20.694 4.961 1.00 0.00 C ATOM 632 CD ARG B 43 7.840 20.949 4.024 1.00 0.00 C ATOM 633 NE ARG B 43 8.569 19.664 3.854 1.00 0.00 N ATOM 634 CZ ARG B 43 9.146 19.071 4.861 1.00 0.00 C ATOM 635 NH1 ARG B 43 9.169 19.646 6.032 1.00 0.00 N ATOM 636 NH2 ARG B 43 9.702 17.901 4.698 1.00 0.00 N ATOM 0 H ARG B 43 5.304 19.313 6.089 1.00 0.00 H new ATOM 0 HA ARG B 43 4.090 21.773 5.791 1.00 0.00 H new ATOM 0 HB2 ARG B 43 5.248 20.345 3.378 1.00 0.00 H new ATOM 0 HB3 ARG B 43 5.411 22.030 3.830 1.00 0.00 H new ATOM 0 HG2 ARG B 43 6.752 21.311 5.855 1.00 0.00 H new ATOM 0 HG3 ARG B 43 6.660 19.655 5.289 1.00 0.00 H new ATOM 0 HD2 ARG B 43 7.489 21.320 3.061 1.00 0.00 H new ATOM 0 HD3 ARG B 43 8.500 21.711 4.438 1.00 0.00 H new ATOM 0 HE ARG B 43 8.619 19.237 2.929 1.00 0.00 H new ATOM 0 HH11 ARG B 43 8.735 20.560 6.160 1.00 0.00 H new ATOM 0 HH12 ARG B 43 9.621 19.181 6.820 1.00 0.00 H new ATOM 0 HH21 ARG B 43 9.685 17.451 3.783 1.00 0.00 H new ATOM 0 HH22 ARG B 43 10.154 17.437 5.486 1.00 0.00 H new ATOM 650 N GLY B 44 2.384 19.516 4.231 1.00 0.00 N ATOM 651 CA GLY B 44 1.159 19.336 3.401 1.00 0.00 C ATOM 652 C GLY B 44 1.570 19.471 1.937 1.00 0.00 C ATOM 653 O GLY B 44 2.735 19.619 1.638 1.00 0.00 O ATOM 0 H GLY B 44 2.751 18.670 4.667 1.00 0.00 H new ATOM 0 HA2 GLY B 44 0.712 18.359 3.585 1.00 0.00 H new ATOM 0 HA3 GLY B 44 0.409 20.083 3.659 1.00 0.00 H new ATOM 657 N PHE B 45 0.657 19.422 1.010 1.00 0.00 N ATOM 658 CA PHE B 45 1.090 19.545 -0.410 1.00 0.00 C ATOM 659 C PHE B 45 -0.119 19.776 -1.341 1.00 0.00 C ATOM 660 O PHE B 45 -1.255 19.659 -0.915 1.00 0.00 O ATOM 661 CB PHE B 45 1.791 18.251 -0.800 1.00 0.00 C ATOM 662 CG PHE B 45 0.948 17.076 -0.383 1.00 0.00 C ATOM 663 CD1 PHE B 45 -0.050 16.598 -1.228 1.00 0.00 C ATOM 664 CD2 PHE B 45 1.176 16.465 0.849 1.00 0.00 C ATOM 665 CE1 PHE B 45 -0.825 15.496 -0.840 1.00 0.00 C ATOM 666 CE2 PHE B 45 0.406 15.368 1.242 1.00 0.00 C ATOM 667 CZ PHE B 45 -0.593 14.882 0.398 1.00 0.00 C ATOM 0 H PHE B 45 -0.344 19.305 1.165 1.00 0.00 H new ATOM 0 HA PHE B 45 1.759 20.399 -0.512 1.00 0.00 H new ATOM 0 HB2 PHE B 45 1.960 18.227 -1.877 1.00 0.00 H new ATOM 0 HB3 PHE B 45 2.770 18.197 -0.323 1.00 0.00 H new ATOM 0 HD1 PHE B 45 -0.227 17.075 -2.181 1.00 0.00 H new ATOM 0 HD2 PHE B 45 1.950 16.841 1.501 1.00 0.00 H new ATOM 0 HE1 PHE B 45 -1.599 15.121 -1.494 1.00 0.00 H new ATOM 0 HE2 PHE B 45 0.584 14.897 2.197 1.00 0.00 H new ATOM 0 HZ PHE B 45 -1.188 14.032 0.699 1.00 0.00 H new