USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 313 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= 0.831 F(o=-0.69,f=1.8) USER MOD Set 1.2: A 19 TYR OH : rot -155:sc= 0.973 USER MOD Single : A 8 THR OG1 : rot -173:sc= 1.21 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.049 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.176 K(o=-0.18,f=-2.2!) USER MOD Single : A 18 ASN : amide:sc= -0.324 K(o=-0.32,f=-2.4!) USER MOD Single : B 3 ASN :FLIP amide:sc= 0.827 F(o=-0.62,f=0.83) USER MOD Single : B 4 GLN : amide:sc= -0.0866 K(o=-0.087,f=-3!) USER MOD Single : B 5 HIS : no HD1:sc= -9.06! C(o=-9.1!,f=-13!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot -110:sc= -2.42 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.380 5.178 2.922 1.00 0.00 N ATOM 11 CA ILE A 2 1.843 5.089 2.664 1.00 0.00 C ATOM 12 C ILE A 2 2.171 5.809 1.357 1.00 0.00 C ATOM 13 O ILE A 2 3.186 6.466 1.240 1.00 0.00 O ATOM 14 CB ILE A 2 2.256 3.623 2.548 1.00 0.00 C ATOM 15 CG1 ILE A 2 3.750 3.542 2.219 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.450 2.959 1.433 1.00 0.00 C ATOM 17 CD1 ILE A 2 4.104 2.119 1.784 1.00 0.00 C ATOM 0 HA ILE A 2 2.384 5.555 3.488 1.00 0.00 H new ATOM 0 HB ILE A 2 2.064 3.111 3.491 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.997 4.247 1.425 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.340 3.824 3.091 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.742 1.912 1.347 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.387 3.021 1.666 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.645 3.469 0.490 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.167 2.064 1.550 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.873 1.424 2.591 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.524 1.854 0.900 1.00 0.00 H new ATOM 29 N VAL A 3 1.319 5.683 0.373 1.00 0.00 N ATOM 30 CA VAL A 3 1.582 6.357 -0.936 1.00 0.00 C ATOM 31 C VAL A 3 2.141 7.754 -0.694 1.00 0.00 C ATOM 32 O VAL A 3 3.130 8.138 -1.272 1.00 0.00 O ATOM 33 CB VAL A 3 0.293 6.476 -1.755 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.142 5.093 -2.231 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.814 7.105 -0.902 1.00 0.00 C ATOM 0 H VAL A 3 0.454 5.144 0.418 1.00 0.00 H new ATOM 0 HA VAL A 3 2.303 5.755 -1.489 1.00 0.00 H new ATOM 0 HB VAL A 3 0.477 7.113 -2.620 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.059 5.180 -2.813 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.642 4.659 -2.852 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.320 4.451 -1.369 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.727 7.186 -1.492 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.001 6.479 -0.029 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.503 8.098 -0.577 1.00 0.00 H new ATOM 45 N GLU A 4 1.519 8.522 0.151 1.00 0.00 N ATOM 46 CA GLU A 4 2.037 9.893 0.407 1.00 0.00 C ATOM 47 C GLU A 4 3.391 9.800 1.111 1.00 0.00 C ATOM 48 O GLU A 4 4.295 10.566 0.846 1.00 0.00 O ATOM 49 CB GLU A 4 1.048 10.659 1.289 1.00 0.00 C ATOM 50 CG GLU A 4 0.005 11.347 0.406 1.00 0.00 C ATOM 51 CD GLU A 4 -0.086 12.827 0.781 1.00 0.00 C ATOM 52 OE1 GLU A 4 -0.561 13.113 1.868 1.00 0.00 O ATOM 53 OE2 GLU A 4 0.321 13.648 -0.023 1.00 0.00 O ATOM 0 H GLU A 4 0.681 8.264 0.672 1.00 0.00 H new ATOM 0 HA GLU A 4 2.156 10.420 -0.539 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.559 9.976 1.983 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.577 11.399 1.889 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.277 11.243 -0.644 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.966 10.869 0.532 1.00 0.00 H new ATOM 60 N GLN A 5 3.539 8.866 2.008 1.00 0.00 N ATOM 61 CA GLN A 5 4.835 8.724 2.729 1.00 0.00 C ATOM 62 C GLN A 5 5.979 8.598 1.718 1.00 0.00 C ATOM 63 O GLN A 5 7.056 9.123 1.920 1.00 0.00 O ATOM 64 CB GLN A 5 4.792 7.474 3.608 1.00 0.00 C ATOM 65 CG GLN A 5 5.565 7.733 4.904 1.00 0.00 C ATOM 66 CD GLN A 5 5.073 6.777 5.991 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.847 5.527 5.691 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 4.891 7.171 7.126 1.00 0.00 N flip ATOM 0 H GLN A 5 2.819 8.194 2.273 1.00 0.00 H new ATOM 0 HA GLN A 5 5.000 9.604 3.351 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.759 7.212 3.835 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.226 6.628 3.076 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.633 7.592 4.737 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.426 8.766 5.223 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.067 8.148 7.361 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.562 6.525 7.843 1.00 0.00 H new ATOM 77 N CYS A 6 5.761 7.900 0.636 1.00 0.00 N ATOM 78 CA CYS A 6 6.844 7.738 -0.375 1.00 0.00 C ATOM 79 C CYS A 6 6.557 8.615 -1.595 1.00 0.00 C ATOM 80 O CYS A 6 7.454 9.166 -2.201 1.00 0.00 O ATOM 81 CB CYS A 6 6.919 6.271 -0.804 1.00 0.00 C ATOM 82 SG CYS A 6 7.087 5.222 0.662 1.00 0.00 S ATOM 0 H CYS A 6 4.881 7.436 0.409 1.00 0.00 H new ATOM 0 HA CYS A 6 7.794 8.042 0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.022 5.997 -1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 6 7.767 6.119 -1.472 1.00 0.00 H new ATOM 87 N CYS A 7 5.318 8.736 -1.964 1.00 0.00 N ATOM 88 CA CYS A 7 4.966 9.565 -3.154 1.00 0.00 C ATOM 89 C CYS A 7 5.077 11.053 -2.808 1.00 0.00 C ATOM 90 O CYS A 7 5.363 11.873 -3.659 1.00 0.00 O ATOM 91 CB CYS A 7 3.537 9.240 -3.601 1.00 0.00 C ATOM 92 SG CYS A 7 3.398 9.469 -5.392 1.00 0.00 S ATOM 0 H CYS A 7 4.527 8.296 -1.494 1.00 0.00 H new ATOM 0 HA CYS A 7 5.658 9.339 -3.965 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.286 8.213 -3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.827 9.886 -3.085 1.00 0.00 H new ATOM 97 N THR A 8 4.865 11.413 -1.572 1.00 0.00 N ATOM 98 CA THR A 8 4.975 12.851 -1.193 1.00 0.00 C ATOM 99 C THR A 8 6.279 13.057 -0.424 1.00 0.00 C ATOM 100 O THR A 8 6.799 14.152 -0.334 1.00 0.00 O ATOM 101 CB THR A 8 3.785 13.249 -0.313 1.00 0.00 C ATOM 102 OG1 THR A 8 2.618 13.347 -1.116 1.00 0.00 O ATOM 103 CG2 THR A 8 4.067 14.599 0.348 1.00 0.00 C ATOM 0 H THR A 8 4.622 10.778 -0.812 1.00 0.00 H new ATOM 0 HA THR A 8 4.971 13.471 -2.089 1.00 0.00 H new ATOM 0 HB THR A 8 3.633 12.494 0.459 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.881 13.706 -0.579 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.220 14.882 0.974 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.963 14.523 0.963 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.218 15.356 -0.421 1.00 0.00 H new ATOM 111 N SER A 9 6.811 12.003 0.122 1.00 0.00 N ATOM 112 CA SER A 9 8.087 12.107 0.882 1.00 0.00 C ATOM 113 C SER A 9 8.958 10.894 0.551 1.00 0.00 C ATOM 114 O SER A 9 8.858 10.322 -0.516 1.00 0.00 O ATOM 115 CB SER A 9 7.789 12.132 2.382 1.00 0.00 C ATOM 116 OG SER A 9 8.506 13.201 2.985 1.00 0.00 O ATOM 0 H SER A 9 6.414 11.065 0.075 1.00 0.00 H new ATOM 0 HA SER A 9 8.609 13.023 0.607 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.719 12.256 2.550 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.076 11.184 2.837 1.00 0.00 H new ATOM 0 HG SER A 9 8.316 13.221 3.946 1.00 0.00 H new ATOM 122 N ILE A 10 9.807 10.491 1.454 1.00 0.00 N ATOM 123 CA ILE A 10 10.672 9.310 1.178 1.00 0.00 C ATOM 124 C ILE A 10 10.485 8.274 2.289 1.00 0.00 C ATOM 125 O ILE A 10 10.146 8.602 3.409 1.00 0.00 O ATOM 126 CB ILE A 10 12.142 9.745 1.127 1.00 0.00 C ATOM 127 CG1 ILE A 10 12.417 10.501 -0.178 1.00 0.00 C ATOM 128 CG2 ILE A 10 13.044 8.515 1.194 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.602 11.794 -0.203 1.00 0.00 C ATOM 0 H ILE A 10 9.939 10.926 2.367 1.00 0.00 H new ATOM 0 HA ILE A 10 10.393 8.874 0.219 1.00 0.00 H new ATOM 0 HB ILE A 10 12.348 10.398 1.975 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.480 10.728 -0.262 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.156 9.878 -1.033 1.00 0.00 H new ATOM 0 HG21 ILE A 10 14.088 8.827 1.158 1.00 0.00 H new ATOM 0 HG22 ILE A 10 12.858 7.978 2.124 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.831 7.861 0.348 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.799 12.330 -1.131 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.540 11.556 -0.139 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.885 12.419 0.644 1.00 0.00 H new ATOM 141 N CYS A 11 10.705 7.023 1.988 1.00 0.00 N ATOM 142 CA CYS A 11 10.542 5.964 3.023 1.00 0.00 C ATOM 143 C CYS A 11 11.803 5.098 3.070 1.00 0.00 C ATOM 144 O CYS A 11 12.501 4.947 2.085 1.00 0.00 O ATOM 145 CB CYS A 11 9.329 5.084 2.692 1.00 0.00 C ATOM 146 SG CYS A 11 9.082 5.012 0.897 1.00 0.00 S ATOM 0 H CYS A 11 10.991 6.689 1.068 1.00 0.00 H new ATOM 0 HA CYS A 11 10.384 6.436 3.993 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.480 4.079 3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.437 5.485 3.174 1.00 0.00 H new ATOM 151 N SER A 12 12.105 4.531 4.206 1.00 0.00 N ATOM 152 CA SER A 12 13.323 3.680 4.315 1.00 0.00 C ATOM 153 C SER A 12 12.935 2.207 4.171 1.00 0.00 C ATOM 154 O SER A 12 11.801 1.828 4.386 1.00 0.00 O ATOM 155 CB SER A 12 13.981 3.902 5.676 1.00 0.00 C ATOM 156 OG SER A 12 13.411 3.010 6.625 1.00 0.00 O ATOM 0 H SER A 12 11.560 4.621 5.064 1.00 0.00 H new ATOM 0 HA SER A 12 14.023 3.949 3.524 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.056 3.736 5.604 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.838 4.934 5.998 1.00 0.00 H new ATOM 0 HG SER A 12 13.832 3.149 7.499 1.00 0.00 H new ATOM 162 N LEU A 13 13.872 1.373 3.810 1.00 0.00 N ATOM 163 CA LEU A 13 13.564 -0.075 3.651 1.00 0.00 C ATOM 164 C LEU A 13 12.878 -0.597 4.916 1.00 0.00 C ATOM 165 O LEU A 13 11.867 -1.267 4.854 1.00 0.00 O ATOM 166 CB LEU A 13 14.863 -0.848 3.417 1.00 0.00 C ATOM 167 CG LEU A 13 15.328 -0.643 1.974 1.00 0.00 C ATOM 168 CD1 LEU A 13 16.091 0.678 1.866 1.00 0.00 C ATOM 169 CD2 LEU A 13 16.248 -1.795 1.566 1.00 0.00 C ATOM 0 H LEU A 13 14.839 1.634 3.618 1.00 0.00 H new ATOM 0 HA LEU A 13 12.899 -0.213 2.798 1.00 0.00 H new ATOM 0 HB2 LEU A 13 15.632 -0.506 4.110 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.707 -1.909 3.613 1.00 0.00 H new ATOM 0 HG LEU A 13 14.461 -0.618 1.314 1.00 0.00 H new ATOM 0 HD11 LEU A 13 16.422 0.824 0.838 1.00 0.00 H new ATOM 0 HD12 LEU A 13 15.437 1.500 2.157 1.00 0.00 H new ATOM 0 HD13 LEU A 13 16.958 0.653 2.526 1.00 0.00 H new ATOM 0 HD21 LEU A 13 16.579 -1.649 0.538 1.00 0.00 H new ATOM 0 HD22 LEU A 13 17.115 -1.820 2.227 1.00 0.00 H new ATOM 0 HD23 LEU A 13 15.706 -2.738 1.642 1.00 0.00 H new ATOM 181 N TYR A 14 13.418 -0.295 6.066 1.00 0.00 N ATOM 182 CA TYR A 14 12.791 -0.776 7.329 1.00 0.00 C ATOM 183 C TYR A 14 11.307 -0.413 7.320 1.00 0.00 C ATOM 184 O TYR A 14 10.450 -1.258 7.493 1.00 0.00 O ATOM 185 CB TYR A 14 13.474 -0.113 8.527 1.00 0.00 C ATOM 186 CG TYR A 14 12.892 -0.664 9.806 1.00 0.00 C ATOM 187 CD1 TYR A 14 13.138 -1.995 10.173 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.104 0.153 10.627 1.00 0.00 C ATOM 189 CE1 TYR A 14 12.596 -2.506 11.360 1.00 0.00 C ATOM 190 CE2 TYR A 14 11.564 -0.358 11.815 1.00 0.00 C ATOM 191 CZ TYR A 14 11.810 -1.688 12.181 1.00 0.00 C ATOM 192 OH TYR A 14 11.277 -2.192 13.350 1.00 0.00 O ATOM 0 H TYR A 14 14.264 0.262 6.185 1.00 0.00 H new ATOM 0 HA TYR A 14 12.904 -1.857 7.406 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.548 -0.297 8.495 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.334 0.967 8.487 1.00 0.00 H new ATOM 0 HD1 TYR A 14 13.745 -2.626 9.541 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.912 1.178 10.344 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.785 -3.531 11.642 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.958 0.273 12.448 1.00 0.00 H new ATOM 0 HH TYR A 14 10.759 -1.493 13.801 1.00 0.00 H new ATOM 202 N GLN A 15 10.993 0.836 7.111 1.00 0.00 N ATOM 203 CA GLN A 15 9.563 1.243 7.080 1.00 0.00 C ATOM 204 C GLN A 15 8.913 0.670 5.823 1.00 0.00 C ATOM 205 O GLN A 15 7.735 0.373 5.796 1.00 0.00 O ATOM 206 CB GLN A 15 9.462 2.770 7.058 1.00 0.00 C ATOM 207 CG GLN A 15 9.864 3.328 8.424 1.00 0.00 C ATOM 208 CD GLN A 15 8.710 3.143 9.411 1.00 0.00 C ATOM 209 OE1 GLN A 15 7.570 3.012 9.013 1.00 0.00 O ATOM 210 NE2 GLN A 15 8.960 3.129 10.693 1.00 0.00 N ATOM 0 H GLN A 15 11.664 1.589 6.961 1.00 0.00 H new ATOM 0 HA GLN A 15 9.053 0.865 7.966 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.111 3.177 6.282 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.444 3.074 6.814 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.755 2.817 8.790 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.116 4.385 8.337 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.917 3.239 11.027 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.198 3.008 11.360 1.00 0.00 H new ATOM 219 N LEU A 16 9.680 0.506 4.781 1.00 0.00 N ATOM 220 CA LEU A 16 9.125 -0.055 3.520 1.00 0.00 C ATOM 221 C LEU A 16 8.879 -1.551 3.709 1.00 0.00 C ATOM 222 O LEU A 16 8.072 -2.153 3.028 1.00 0.00 O ATOM 223 CB LEU A 16 10.133 0.161 2.386 1.00 0.00 C ATOM 224 CG LEU A 16 9.501 1.020 1.291 1.00 0.00 C ATOM 225 CD1 LEU A 16 10.593 1.828 0.587 1.00 0.00 C ATOM 226 CD2 LEU A 16 8.805 0.115 0.273 1.00 0.00 C ATOM 0 H LEU A 16 10.673 0.738 4.750 1.00 0.00 H new ATOM 0 HA LEU A 16 8.188 0.442 3.271 1.00 0.00 H new ATOM 0 HB2 LEU A 16 11.029 0.647 2.771 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.443 -0.799 1.974 1.00 0.00 H new ATOM 0 HG LEU A 16 8.772 1.698 1.735 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.145 2.442 -0.195 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.094 2.471 1.311 1.00 0.00 H new ATOM 0 HD13 LEU A 16 11.319 1.148 0.142 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.354 0.726 -0.509 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.535 -0.561 -0.171 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.030 -0.466 0.773 1.00 0.00 H new ATOM 238 N GLU A 17 9.570 -2.153 4.635 1.00 0.00 N ATOM 239 CA GLU A 17 9.381 -3.609 4.875 1.00 0.00 C ATOM 240 C GLU A 17 8.119 -3.827 5.706 1.00 0.00 C ATOM 241 O GLU A 17 7.568 -4.909 5.745 1.00 0.00 O ATOM 242 CB GLU A 17 10.594 -4.169 5.621 1.00 0.00 C ATOM 243 CG GLU A 17 11.794 -4.224 4.674 1.00 0.00 C ATOM 244 CD GLU A 17 13.080 -4.390 5.488 1.00 0.00 C ATOM 245 OE1 GLU A 17 13.098 -5.238 6.364 1.00 0.00 O ATOM 246 OE2 GLU A 17 14.024 -3.664 5.221 1.00 0.00 O ATOM 0 H GLU A 17 10.258 -1.699 5.236 1.00 0.00 H new ATOM 0 HA GLU A 17 9.279 -4.125 3.920 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.825 -3.543 6.483 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.372 -5.166 6.002 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.683 -5.054 3.977 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.843 -3.312 4.079 1.00 0.00 H new ATOM 253 N ASN A 18 7.643 -2.801 6.354 1.00 0.00 N ATOM 254 CA ASN A 18 6.402 -2.945 7.158 1.00 0.00 C ATOM 255 C ASN A 18 5.207 -3.024 6.207 1.00 0.00 C ATOM 256 O ASN A 18 4.075 -3.168 6.623 1.00 0.00 O ATOM 257 CB ASN A 18 6.245 -1.723 8.064 1.00 0.00 C ATOM 258 CG ASN A 18 6.796 -2.040 9.457 1.00 0.00 C ATOM 259 OD1 ASN A 18 6.791 -3.177 9.880 1.00 0.00 O ATOM 260 ND2 ASN A 18 7.275 -1.072 10.190 1.00 0.00 N ATOM 0 H ASN A 18 8.061 -1.870 6.361 1.00 0.00 H new ATOM 0 HA ASN A 18 6.454 -3.847 7.768 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.775 -0.871 7.638 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.194 -1.442 8.133 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.646 -1.271 11.119 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.279 -0.116 9.834 1.00 0.00 H new ATOM 267 N TYR A 19 5.454 -2.912 4.928 1.00 0.00 N ATOM 268 CA TYR A 19 4.350 -2.960 3.941 1.00 0.00 C ATOM 269 C TYR A 19 4.370 -4.301 3.207 1.00 0.00 C ATOM 270 O TYR A 19 3.543 -4.568 2.356 1.00 0.00 O ATOM 271 CB TYR A 19 4.556 -1.815 2.955 1.00 0.00 C ATOM 272 CG TYR A 19 4.322 -0.505 3.677 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.056 -0.211 4.208 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.372 0.411 3.828 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.844 0.996 4.888 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.158 1.618 4.506 1.00 0.00 C ATOM 277 CZ TYR A 19 3.895 1.911 5.037 1.00 0.00 C ATOM 278 OH TYR A 19 3.686 3.099 5.706 1.00 0.00 O ATOM 0 H TYR A 19 6.384 -2.788 4.527 1.00 0.00 H new ATOM 0 HA TYR A 19 3.385 -2.859 4.438 1.00 0.00 H new ATOM 0 HB2 TYR A 19 5.566 -1.846 2.546 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.868 -1.912 2.115 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.245 -0.915 4.092 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.347 0.186 3.421 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.870 1.221 5.297 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.968 2.324 4.620 1.00 0.00 H new ATOM 0 HH TYR A 19 4.333 3.767 5.396 1.00 0.00 H new ATOM 288 N CYS A 20 5.309 -5.149 3.529 1.00 0.00 N ATOM 289 CA CYS A 20 5.380 -6.470 2.850 1.00 0.00 C ATOM 290 C CYS A 20 4.513 -7.477 3.609 1.00 0.00 C ATOM 291 O CYS A 20 3.958 -7.173 4.646 1.00 0.00 O ATOM 292 CB CYS A 20 6.829 -6.960 2.832 1.00 0.00 C ATOM 293 SG CYS A 20 7.935 -5.592 2.407 1.00 0.00 S ATOM 0 H CYS A 20 6.028 -4.982 4.233 1.00 0.00 H new ATOM 0 HA CYS A 20 5.018 -6.372 1.827 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.097 -7.367 3.807 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.940 -7.768 2.108 1.00 0.00 H new ATOM 352 N ASN B 3 17.376 7.093 0.426 1.00 0.00 N ATOM 353 CA ASN B 3 16.161 7.949 0.522 1.00 0.00 C ATOM 354 C ASN B 3 15.569 8.137 -0.875 1.00 0.00 C ATOM 355 O ASN B 3 16.165 8.757 -1.734 1.00 0.00 O ATOM 356 CB ASN B 3 16.538 9.312 1.106 1.00 0.00 C ATOM 357 CG ASN B 3 17.103 9.126 2.515 1.00 0.00 C ATOM 358 OD1 ASN B 3 16.950 10.075 3.397 1.00 0.00 O flip ATOM 359 ND2 ASN B 3 17.690 8.106 2.818 1.00 0.00 N flip ATOM 0 HA ASN B 3 15.427 7.471 1.171 1.00 0.00 H new ATOM 0 HB2 ASN B 3 17.275 9.801 0.469 1.00 0.00 H new ATOM 0 HB3 ASN B 3 15.663 9.961 1.137 1.00 0.00 H new ATOM 0 HD21 ASN B 3 17.810 7.363 2.129 1.00 0.00 H new ATOM 0 HD22 ASN B 3 18.062 7.993 3.761 1.00 0.00 H new ATOM 366 N GLN B 4 14.407 7.594 -1.116 1.00 0.00 N ATOM 367 CA GLN B 4 13.794 7.730 -2.462 1.00 0.00 C ATOM 368 C GLN B 4 12.272 7.884 -2.342 1.00 0.00 C ATOM 369 O GLN B 4 11.676 7.546 -1.338 1.00 0.00 O ATOM 370 CB GLN B 4 14.129 6.473 -3.269 1.00 0.00 C ATOM 371 CG GLN B 4 13.156 6.316 -4.443 1.00 0.00 C ATOM 372 CD GLN B 4 13.666 5.226 -5.387 1.00 0.00 C ATOM 373 OE1 GLN B 4 12.970 4.267 -5.657 1.00 0.00 O ATOM 374 NE2 GLN B 4 14.859 5.333 -5.905 1.00 0.00 N ATOM 0 H GLN B 4 13.859 7.064 -0.439 1.00 0.00 H new ATOM 0 HA GLN B 4 14.187 8.616 -2.961 1.00 0.00 H new ATOM 0 HB2 GLN B 4 15.151 6.534 -3.642 1.00 0.00 H new ATOM 0 HB3 GLN B 4 14.076 5.595 -2.625 1.00 0.00 H new ATOM 0 HG2 GLN B 4 12.163 6.057 -4.074 1.00 0.00 H new ATOM 0 HG3 GLN B 4 13.061 7.260 -4.979 1.00 0.00 H new ATOM 0 HE21 GLN B 4 15.443 6.138 -5.678 1.00 0.00 H new ATOM 0 HE22 GLN B 4 15.207 4.612 -6.537 1.00 0.00 H new ATOM 383 N HIS B 5 11.647 8.383 -3.377 1.00 0.00 N ATOM 384 CA HIS B 5 10.170 8.555 -3.359 1.00 0.00 C ATOM 385 C HIS B 5 9.533 7.390 -4.118 1.00 0.00 C ATOM 386 O HIS B 5 10.065 6.914 -5.101 1.00 0.00 O ATOM 387 CB HIS B 5 9.795 9.870 -4.046 1.00 0.00 C ATOM 388 CG HIS B 5 10.729 10.964 -3.605 1.00 0.00 C ATOM 389 ND1 HIS B 5 12.097 10.837 -3.728 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.479 12.191 -3.057 1.00 0.00 C ATOM 391 CE1 HIS B 5 12.631 11.973 -3.257 1.00 0.00 C ATOM 392 NE2 HIS B 5 11.680 12.831 -2.836 1.00 0.00 N ATOM 0 H HIS B 5 12.104 8.680 -4.239 1.00 0.00 H new ATOM 0 HA HIS B 5 9.813 8.574 -2.329 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.845 9.752 -5.128 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.767 10.137 -3.802 1.00 0.00 H new ATOM 0 HD2 HIS B 5 9.502 12.593 -2.834 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.691 12.176 -3.219 1.00 0.00 H new ATOM 0 HE2 HIS B 5 11.820 13.759 -2.437 1.00 0.00 H new ATOM 400 N LEU B 6 8.405 6.923 -3.669 1.00 0.00 N ATOM 401 CA LEU B 6 7.743 5.784 -4.364 1.00 0.00 C ATOM 402 C LEU B 6 6.274 6.124 -4.632 1.00 0.00 C ATOM 403 O LEU B 6 5.686 6.949 -3.964 1.00 0.00 O ATOM 404 CB LEU B 6 7.835 4.541 -3.480 1.00 0.00 C ATOM 405 CG LEU B 6 9.258 4.424 -2.931 1.00 0.00 C ATOM 406 CD1 LEU B 6 9.320 3.307 -1.891 1.00 0.00 C ATOM 407 CD2 LEU B 6 10.218 4.104 -4.077 1.00 0.00 C ATOM 0 H LEU B 6 7.911 7.279 -2.851 1.00 0.00 H new ATOM 0 HA LEU B 6 8.240 5.595 -5.315 1.00 0.00 H new ATOM 0 HB2 LEU B 6 7.120 4.608 -2.660 1.00 0.00 H new ATOM 0 HB3 LEU B 6 7.579 3.651 -4.054 1.00 0.00 H new ATOM 0 HG LEU B 6 9.544 5.367 -2.464 1.00 0.00 H new ATOM 0 HD11 LEU B 6 10.335 3.227 -1.503 1.00 0.00 H new ATOM 0 HD12 LEU B 6 8.636 3.533 -1.073 1.00 0.00 H new ATOM 0 HD13 LEU B 6 9.033 2.363 -2.354 1.00 0.00 H new ATOM 0 HD21 LEU B 6 11.233 4.020 -3.689 1.00 0.00 H new ATOM 0 HD22 LEU B 6 9.928 3.162 -4.542 1.00 0.00 H new ATOM 0 HD23 LEU B 6 10.178 4.902 -4.819 1.00 0.00 H new ATOM 419 N CYS B 7 5.679 5.489 -5.608 1.00 0.00 N ATOM 420 CA CYS B 7 4.249 5.773 -5.926 1.00 0.00 C ATOM 421 C CYS B 7 3.618 4.542 -6.582 1.00 0.00 C ATOM 422 O CYS B 7 4.005 4.137 -7.660 1.00 0.00 O ATOM 423 CB CYS B 7 4.161 6.955 -6.895 1.00 0.00 C ATOM 424 SG CYS B 7 4.941 8.411 -6.155 1.00 0.00 S ATOM 0 H CYS B 7 6.122 4.786 -6.199 1.00 0.00 H new ATOM 0 HA CYS B 7 3.718 6.014 -5.005 1.00 0.00 H new ATOM 0 HB2 CYS B 7 4.654 6.705 -7.835 1.00 0.00 H new ATOM 0 HB3 CYS B 7 3.118 7.169 -7.129 1.00 0.00 H new ATOM 429 N GLY B 8 2.646 3.951 -5.945 1.00 0.00 N ATOM 430 CA GLY B 8 1.985 2.751 -6.536 1.00 0.00 C ATOM 431 C GLY B 8 3.039 1.817 -7.135 1.00 0.00 C ATOM 432 O GLY B 8 3.776 1.162 -6.426 1.00 0.00 O ATOM 0 H GLY B 8 2.280 4.246 -5.040 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.414 2.226 -5.770 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.278 3.057 -7.307 1.00 0.00 H new ATOM 436 N SER B 9 3.111 1.749 -8.438 1.00 0.00 N ATOM 437 CA SER B 9 4.114 0.854 -9.084 1.00 0.00 C ATOM 438 C SER B 9 5.455 0.986 -8.362 1.00 0.00 C ATOM 439 O SER B 9 5.895 0.074 -7.698 1.00 0.00 O ATOM 440 CB SER B 9 4.281 1.247 -10.552 1.00 0.00 C ATOM 441 OG SER B 9 4.134 0.092 -11.366 1.00 0.00 O ATOM 0 H SER B 9 2.519 2.274 -9.082 1.00 0.00 H new ATOM 0 HA SER B 9 3.770 -0.179 -9.024 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.539 1.997 -10.827 1.00 0.00 H new ATOM 0 HB3 SER B 9 5.261 1.696 -10.711 1.00 0.00 H new ATOM 0 HG SER B 9 4.239 0.340 -12.308 1.00 0.00 H new ATOM 447 N ASP B 10 6.105 2.114 -8.479 1.00 0.00 N ATOM 448 CA ASP B 10 7.414 2.288 -7.782 1.00 0.00 C ATOM 449 C ASP B 10 7.284 1.745 -6.360 1.00 0.00 C ATOM 450 O ASP B 10 8.163 1.074 -5.858 1.00 0.00 O ATOM 451 CB ASP B 10 7.778 3.773 -7.733 1.00 0.00 C ATOM 452 CG ASP B 10 8.707 4.111 -8.900 1.00 0.00 C ATOM 453 OD1 ASP B 10 9.820 3.610 -8.907 1.00 0.00 O ATOM 454 OD2 ASP B 10 8.292 4.863 -9.765 1.00 0.00 O ATOM 0 H ASP B 10 5.789 2.917 -9.023 1.00 0.00 H new ATOM 0 HA ASP B 10 8.196 1.749 -8.318 1.00 0.00 H new ATOM 0 HB2 ASP B 10 6.875 4.381 -7.786 1.00 0.00 H new ATOM 0 HB3 ASP B 10 8.266 4.007 -6.787 1.00 0.00 H new ATOM 459 N LEU B 11 6.180 2.011 -5.717 1.00 0.00 N ATOM 460 CA LEU B 11 5.980 1.489 -4.339 1.00 0.00 C ATOM 461 C LEU B 11 5.932 -0.036 -4.410 1.00 0.00 C ATOM 462 O LEU B 11 6.651 -0.726 -3.714 1.00 0.00 O ATOM 463 CB LEU B 11 4.666 2.023 -3.772 1.00 0.00 C ATOM 464 CG LEU B 11 4.948 3.218 -2.861 1.00 0.00 C ATOM 465 CD1 LEU B 11 3.625 3.843 -2.415 1.00 0.00 C ATOM 466 CD2 LEU B 11 5.728 2.747 -1.633 1.00 0.00 C ATOM 0 H LEU B 11 5.409 2.567 -6.088 1.00 0.00 H new ATOM 0 HA LEU B 11 6.795 1.810 -3.691 1.00 0.00 H new ATOM 0 HB2 LEU B 11 4.002 2.321 -4.584 1.00 0.00 H new ATOM 0 HB3 LEU B 11 4.154 1.239 -3.213 1.00 0.00 H new ATOM 0 HG LEU B 11 5.535 3.959 -3.404 1.00 0.00 H new ATOM 0 HD11 LEU B 11 3.826 4.695 -1.765 1.00 0.00 H new ATOM 0 HD12 LEU B 11 3.067 4.177 -3.290 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.038 3.103 -1.871 1.00 0.00 H new ATOM 0 HD21 LEU B 11 5.930 3.598 -0.982 1.00 0.00 H new ATOM 0 HD22 LEU B 11 5.140 2.007 -1.091 1.00 0.00 H new ATOM 0 HD23 LEU B 11 6.671 2.301 -1.950 1.00 0.00 H new ATOM 478 N VAL B 12 5.108 -0.567 -5.274 1.00 0.00 N ATOM 479 CA VAL B 12 5.035 -2.044 -5.422 1.00 0.00 C ATOM 480 C VAL B 12 6.369 -2.523 -6.004 1.00 0.00 C ATOM 481 O VAL B 12 6.694 -3.693 -5.981 1.00 0.00 O ATOM 482 CB VAL B 12 3.866 -2.414 -6.360 1.00 0.00 C ATOM 483 CG1 VAL B 12 2.784 -1.339 -6.297 1.00 0.00 C ATOM 484 CG2 VAL B 12 4.347 -2.547 -7.811 1.00 0.00 C ATOM 0 H VAL B 12 4.483 -0.039 -5.883 1.00 0.00 H new ATOM 0 HA VAL B 12 4.859 -2.523 -4.459 1.00 0.00 H new ATOM 0 HB VAL B 12 3.462 -3.371 -6.029 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.964 -1.609 -6.962 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.411 -1.257 -5.276 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.203 -0.382 -6.608 1.00 0.00 H new ATOM 0 HG21 VAL B 12 3.504 -2.808 -8.451 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.774 -1.600 -8.141 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.105 -3.328 -7.873 1.00 0.00 H new ATOM 494 N GLU B 13 7.135 -1.605 -6.528 1.00 0.00 N ATOM 495 CA GLU B 13 8.447 -1.951 -7.122 1.00 0.00 C ATOM 496 C GLU B 13 9.495 -1.954 -6.014 1.00 0.00 C ATOM 497 O GLU B 13 10.170 -2.939 -5.788 1.00 0.00 O ATOM 498 CB GLU B 13 8.779 -0.900 -8.178 1.00 0.00 C ATOM 499 CG GLU B 13 8.558 -1.492 -9.570 1.00 0.00 C ATOM 500 CD GLU B 13 9.019 -0.492 -10.631 1.00 0.00 C ATOM 501 OE1 GLU B 13 8.506 0.615 -10.636 1.00 0.00 O ATOM 502 OE2 GLU B 13 9.877 -0.850 -11.421 1.00 0.00 O ATOM 0 H GLU B 13 6.898 -0.614 -6.568 1.00 0.00 H new ATOM 0 HA GLU B 13 8.427 -2.936 -7.588 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.151 -0.020 -8.041 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.813 -0.573 -8.070 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.111 -2.426 -9.671 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.504 -1.729 -9.712 1.00 0.00 H new ATOM 509 N ALA B 14 9.617 -0.874 -5.289 1.00 0.00 N ATOM 510 CA ALA B 14 10.596 -0.858 -4.172 1.00 0.00 C ATOM 511 C ALA B 14 10.173 -1.953 -3.198 1.00 0.00 C ATOM 512 O ALA B 14 10.967 -2.766 -2.771 1.00 0.00 O ATOM 513 CB ALA B 14 10.570 0.503 -3.472 1.00 0.00 C ATOM 0 H ALA B 14 9.086 -0.013 -5.422 1.00 0.00 H new ATOM 0 HA ALA B 14 11.609 -1.028 -4.537 1.00 0.00 H new ATOM 0 HB1 ALA B 14 11.291 0.505 -2.654 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.829 1.285 -4.186 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.572 0.689 -3.076 1.00 0.00 H new ATOM 519 N LEU B 15 8.904 -2.005 -2.887 1.00 0.00 N ATOM 520 CA LEU B 15 8.396 -3.067 -1.992 1.00 0.00 C ATOM 521 C LEU B 15 8.757 -4.404 -2.631 1.00 0.00 C ATOM 522 O LEU B 15 9.220 -5.324 -1.988 1.00 0.00 O ATOM 523 CB LEU B 15 6.876 -2.939 -1.900 1.00 0.00 C ATOM 524 CG LEU B 15 6.505 -1.802 -0.949 1.00 0.00 C ATOM 525 CD1 LEU B 15 5.123 -1.260 -1.315 1.00 0.00 C ATOM 526 CD2 LEU B 15 6.474 -2.323 0.485 1.00 0.00 C ATOM 0 H LEU B 15 8.198 -1.349 -3.221 1.00 0.00 H new ATOM 0 HA LEU B 15 8.825 -2.990 -0.993 1.00 0.00 H new ATOM 0 HB2 LEU B 15 6.458 -2.749 -2.889 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.444 -3.875 -1.547 1.00 0.00 H new ATOM 0 HG LEU B 15 7.246 -1.007 -1.034 1.00 0.00 H new ATOM 0 HD11 LEU B 15 4.859 -0.449 -0.636 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.138 -0.886 -2.339 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.385 -2.058 -1.231 1.00 0.00 H new ATOM 0 HD21 LEU B 15 6.209 -1.511 1.162 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.734 -3.119 0.567 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.457 -2.712 0.752 1.00 0.00 H new ATOM 538 N TYR B 16 8.559 -4.491 -3.916 1.00 0.00 N ATOM 539 CA TYR B 16 8.891 -5.733 -4.663 1.00 0.00 C ATOM 540 C TYR B 16 10.273 -6.230 -4.251 1.00 0.00 C ATOM 541 O TYR B 16 10.470 -7.386 -3.940 1.00 0.00 O ATOM 542 CB TYR B 16 8.930 -5.400 -6.151 1.00 0.00 C ATOM 543 CG TYR B 16 7.911 -6.230 -6.891 1.00 0.00 C ATOM 544 CD1 TYR B 16 7.777 -7.592 -6.599 1.00 0.00 C ATOM 545 CD2 TYR B 16 7.101 -5.638 -7.869 1.00 0.00 C ATOM 546 CE1 TYR B 16 6.832 -8.366 -7.284 1.00 0.00 C ATOM 547 CE2 TYR B 16 6.153 -6.411 -8.554 1.00 0.00 C ATOM 548 CZ TYR B 16 6.019 -7.776 -8.261 1.00 0.00 C ATOM 549 OH TYR B 16 5.087 -8.537 -8.936 1.00 0.00 O ATOM 0 H TYR B 16 8.174 -3.740 -4.489 1.00 0.00 H new ATOM 0 HA TYR B 16 8.146 -6.499 -4.449 1.00 0.00 H new ATOM 0 HB2 TYR B 16 8.726 -4.340 -6.300 1.00 0.00 H new ATOM 0 HB3 TYR B 16 9.926 -5.592 -6.549 1.00 0.00 H new ATOM 0 HD1 TYR B 16 8.403 -8.046 -5.845 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.207 -4.587 -8.095 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.730 -9.417 -7.059 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.526 -5.956 -9.307 1.00 0.00 H new ATOM 0 HH TYR B 16 4.607 -7.973 -9.578 1.00 0.00 H new ATOM 559 N LEU B 17 11.235 -5.356 -4.278 1.00 0.00 N ATOM 560 CA LEU B 17 12.623 -5.747 -3.923 1.00 0.00 C ATOM 561 C LEU B 17 12.739 -5.989 -2.415 1.00 0.00 C ATOM 562 O LEU B 17 13.148 -7.046 -1.977 1.00 0.00 O ATOM 563 CB LEU B 17 13.561 -4.609 -4.329 1.00 0.00 C ATOM 564 CG LEU B 17 14.926 -5.166 -4.743 1.00 0.00 C ATOM 565 CD1 LEU B 17 15.341 -6.301 -3.803 1.00 0.00 C ATOM 566 CD2 LEU B 17 14.835 -5.692 -6.175 1.00 0.00 C ATOM 0 H LEU B 17 11.117 -4.376 -4.534 1.00 0.00 H new ATOM 0 HA LEU B 17 12.889 -6.667 -4.443 1.00 0.00 H new ATOM 0 HB2 LEU B 17 13.125 -4.046 -5.154 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.681 -3.914 -3.498 1.00 0.00 H new ATOM 0 HG LEU B 17 15.672 -4.374 -4.685 1.00 0.00 H new ATOM 0 HD11 LEU B 17 16.313 -6.689 -4.108 1.00 0.00 H new ATOM 0 HD12 LEU B 17 15.405 -5.923 -2.782 1.00 0.00 H new ATOM 0 HD13 LEU B 17 14.601 -7.100 -3.849 1.00 0.00 H new ATOM 0 HD21 LEU B 17 15.803 -6.091 -6.478 1.00 0.00 H new ATOM 0 HD22 LEU B 17 14.085 -6.482 -6.226 1.00 0.00 H new ATOM 0 HD23 LEU B 17 14.552 -4.879 -6.844 1.00 0.00 H new ATOM 578 N VAL B 18 12.401 -5.013 -1.620 1.00 0.00 N ATOM 579 CA VAL B 18 12.512 -5.183 -0.136 1.00 0.00 C ATOM 580 C VAL B 18 11.613 -6.327 0.337 1.00 0.00 C ATOM 581 O VAL B 18 11.932 -7.031 1.275 1.00 0.00 O ATOM 582 CB VAL B 18 12.094 -3.896 0.578 1.00 0.00 C ATOM 583 CG1 VAL B 18 13.312 -2.985 0.745 1.00 0.00 C ATOM 584 CG2 VAL B 18 11.022 -3.168 -0.236 1.00 0.00 C ATOM 0 H VAL B 18 12.053 -4.105 -1.928 1.00 0.00 H new ATOM 0 HA VAL B 18 13.550 -5.413 0.103 1.00 0.00 H new ATOM 0 HB VAL B 18 11.688 -4.149 1.557 1.00 0.00 H new ATOM 0 HG11 VAL B 18 13.014 -2.068 1.254 1.00 0.00 H new ATOM 0 HG12 VAL B 18 14.071 -3.497 1.336 1.00 0.00 H new ATOM 0 HG13 VAL B 18 13.720 -2.740 -0.236 1.00 0.00 H new ATOM 0 HG21 VAL B 18 10.731 -2.253 0.281 1.00 0.00 H new ATOM 0 HG22 VAL B 18 11.419 -2.918 -1.220 1.00 0.00 H new ATOM 0 HG23 VAL B 18 10.151 -3.813 -0.350 1.00 0.00 H new ATOM 594 N CYS B 19 10.494 -6.519 -0.298 1.00 0.00 N ATOM 595 CA CYS B 19 9.578 -7.616 0.118 1.00 0.00 C ATOM 596 C CYS B 19 9.919 -8.862 -0.691 1.00 0.00 C ATOM 597 O CYS B 19 10.104 -9.939 -0.158 1.00 0.00 O ATOM 598 CB CYS B 19 8.134 -7.203 -0.164 1.00 0.00 C ATOM 599 SG CYS B 19 7.873 -5.498 0.390 1.00 0.00 S ATOM 0 H CYS B 19 10.172 -5.962 -1.090 1.00 0.00 H new ATOM 0 HA CYS B 19 9.691 -7.819 1.183 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.922 -7.287 -1.230 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.446 -7.873 0.351 1.00 0.00 H new ATOM 604 N GLY B 20 10.016 -8.713 -1.978 1.00 0.00 N ATOM 605 CA GLY B 20 10.361 -9.867 -2.847 1.00 0.00 C ATOM 606 C GLY B 20 9.520 -11.086 -2.458 1.00 0.00 C ATOM 607 O GLY B 20 8.308 -11.069 -2.540 1.00 0.00 O ATOM 0 H GLY B 20 9.870 -7.832 -2.471 1.00 0.00 H new ATOM 0 HA2 GLY B 20 10.184 -9.612 -3.892 1.00 0.00 H new ATOM 0 HA3 GLY B 20 11.421 -10.101 -2.751 1.00 0.00 H new ATOM 611 N GLU B 21 10.157 -12.147 -2.041 1.00 0.00 N ATOM 612 CA GLU B 21 9.402 -13.371 -1.653 1.00 0.00 C ATOM 613 C GLU B 21 8.485 -13.061 -0.467 1.00 0.00 C ATOM 614 O GLU B 21 7.622 -13.842 -0.120 1.00 0.00 O ATOM 615 CB GLU B 21 10.386 -14.474 -1.260 1.00 0.00 C ATOM 616 CG GLU B 21 11.188 -14.032 -0.034 1.00 0.00 C ATOM 617 CD GLU B 21 12.537 -14.752 -0.021 1.00 0.00 C ATOM 618 OE1 GLU B 21 13.240 -14.670 -1.015 1.00 0.00 O ATOM 619 OE2 GLU B 21 12.845 -15.373 0.983 1.00 0.00 O ATOM 0 H GLU B 21 11.171 -12.218 -1.952 1.00 0.00 H new ATOM 0 HA GLU B 21 8.798 -13.703 -2.498 1.00 0.00 H new ATOM 0 HB2 GLU B 21 9.847 -15.396 -1.042 1.00 0.00 H new ATOM 0 HB3 GLU B 21 11.059 -14.688 -2.090 1.00 0.00 H new ATOM 0 HG2 GLU B 21 11.340 -12.953 -0.055 1.00 0.00 H new ATOM 0 HG3 GLU B 21 10.634 -14.258 0.877 1.00 0.00 H new ATOM 626 N ARG B 22 8.664 -11.931 0.158 1.00 0.00 N ATOM 627 CA ARG B 22 7.799 -11.581 1.320 1.00 0.00 C ATOM 628 C ARG B 22 6.374 -11.310 0.833 1.00 0.00 C ATOM 629 O ARG B 22 5.466 -11.118 1.618 1.00 0.00 O ATOM 630 CB ARG B 22 8.349 -10.330 2.009 1.00 0.00 C ATOM 631 CG ARG B 22 8.134 -10.444 3.520 1.00 0.00 C ATOM 632 CD ARG B 22 9.183 -11.386 4.113 1.00 0.00 C ATOM 633 NE ARG B 22 10.494 -10.681 4.193 1.00 0.00 N ATOM 634 CZ ARG B 22 11.297 -10.679 3.165 1.00 0.00 C ATOM 635 NH1 ARG B 22 11.697 -11.808 2.647 1.00 0.00 N ATOM 636 NH2 ARG B 22 11.701 -9.547 2.655 1.00 0.00 N ATOM 0 H ARG B 22 9.370 -11.236 -0.084 1.00 0.00 H new ATOM 0 HA ARG B 22 7.790 -12.410 2.027 1.00 0.00 H new ATOM 0 HB2 ARG B 22 9.411 -10.218 1.789 1.00 0.00 H new ATOM 0 HB3 ARG B 22 7.849 -9.441 1.626 1.00 0.00 H new ATOM 0 HG2 ARG B 22 8.208 -9.461 3.984 1.00 0.00 H new ATOM 0 HG3 ARG B 22 7.132 -10.820 3.729 1.00 0.00 H new ATOM 0 HD2 ARG B 22 8.873 -11.714 5.105 1.00 0.00 H new ATOM 0 HD3 ARG B 22 9.275 -12.280 3.496 1.00 0.00 H new ATOM 0 HE ARG B 22 10.763 -10.200 5.051 1.00 0.00 H new ATOM 0 HH11 ARG B 22 11.382 -12.692 3.046 1.00 0.00 H new ATOM 0 HH12 ARG B 22 12.325 -11.806 1.843 1.00 0.00 H new ATOM 0 HH21 ARG B 22 11.389 -8.665 3.060 1.00 0.00 H new ATOM 0 HH22 ARG B 22 12.329 -9.545 1.851 1.00 0.00 H new ATOM 650 N GLY B 23 6.167 -11.290 -0.456 1.00 0.00 N ATOM 651 CA GLY B 23 4.798 -11.028 -0.985 1.00 0.00 C ATOM 652 C GLY B 23 4.277 -9.713 -0.402 1.00 0.00 C ATOM 653 O GLY B 23 3.644 -9.689 0.634 1.00 0.00 O ATOM 0 H GLY B 23 6.885 -11.443 -1.164 1.00 0.00 H new ATOM 0 HA2 GLY B 23 4.820 -10.974 -2.073 1.00 0.00 H new ATOM 0 HA3 GLY B 23 4.130 -11.847 -0.720 1.00 0.00 H new ATOM 657 N PHE B 24 4.546 -8.617 -1.058 1.00 0.00 N ATOM 658 CA PHE B 24 4.073 -7.305 -0.538 1.00 0.00 C ATOM 659 C PHE B 24 2.642 -7.045 -1.012 1.00 0.00 C ATOM 660 O PHE B 24 2.145 -7.701 -1.906 1.00 0.00 O ATOM 661 CB PHE B 24 4.999 -6.196 -1.046 1.00 0.00 C ATOM 662 CG PHE B 24 4.716 -5.922 -2.504 1.00 0.00 C ATOM 663 CD1 PHE B 24 3.672 -5.061 -2.863 1.00 0.00 C ATOM 664 CD2 PHE B 24 5.497 -6.531 -3.496 1.00 0.00 C ATOM 665 CE1 PHE B 24 3.406 -4.807 -4.216 1.00 0.00 C ATOM 666 CE2 PHE B 24 5.232 -6.277 -4.849 1.00 0.00 C ATOM 667 CZ PHE B 24 4.187 -5.415 -5.209 1.00 0.00 C ATOM 0 H PHE B 24 5.072 -8.575 -1.931 1.00 0.00 H new ATOM 0 HA PHE B 24 4.087 -7.319 0.552 1.00 0.00 H new ATOM 0 HB2 PHE B 24 4.850 -5.289 -0.460 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.040 -6.492 -0.917 1.00 0.00 H new ATOM 0 HD1 PHE B 24 3.071 -4.592 -2.098 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.302 -7.195 -3.218 1.00 0.00 H new ATOM 0 HE1 PHE B 24 2.600 -4.144 -4.493 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.833 -6.746 -5.614 1.00 0.00 H new ATOM 0 HZ PHE B 24 3.983 -5.219 -6.251 1.00 0.00 H new ATOM 677 N PHE B 25 1.975 -6.092 -0.419 1.00 0.00 N ATOM 678 CA PHE B 25 0.576 -5.794 -0.839 1.00 0.00 C ATOM 679 C PHE B 25 0.369 -4.279 -0.891 1.00 0.00 C ATOM 680 O PHE B 25 -0.020 -3.662 0.080 1.00 0.00 O ATOM 681 CB PHE B 25 -0.400 -6.407 0.167 1.00 0.00 C ATOM 682 CG PHE B 25 -0.098 -5.880 1.549 1.00 0.00 C ATOM 683 CD1 PHE B 25 1.046 -6.315 2.230 1.00 0.00 C ATOM 684 CD2 PHE B 25 -0.963 -4.955 2.151 1.00 0.00 C ATOM 685 CE1 PHE B 25 1.326 -5.826 3.513 1.00 0.00 C ATOM 686 CE2 PHE B 25 -0.683 -4.466 3.434 1.00 0.00 C ATOM 687 CZ PHE B 25 0.463 -4.901 4.114 1.00 0.00 C ATOM 0 H PHE B 25 2.337 -5.509 0.336 1.00 0.00 H new ATOM 0 HA PHE B 25 0.396 -6.219 -1.826 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -1.425 -6.163 -0.110 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -0.316 -7.494 0.155 1.00 0.00 H new ATOM 0 HD1 PHE B 25 1.712 -7.027 1.766 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -1.845 -4.619 1.626 1.00 0.00 H new ATOM 0 HE1 PHE B 25 2.207 -6.162 4.039 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -1.350 -3.755 3.899 1.00 0.00 H new ATOM 0 HZ PHE B 25 0.681 -4.523 5.102 1.00 0.00 H new ATOM 697 N TYR B 26 0.624 -3.676 -2.020 1.00 0.00 N ATOM 698 CA TYR B 26 0.438 -2.203 -2.136 1.00 0.00 C ATOM 699 C TYR B 26 -1.050 -1.871 -2.024 1.00 0.00 C ATOM 700 O TYR B 26 -1.872 -2.412 -2.736 1.00 0.00 O ATOM 701 CB TYR B 26 0.971 -1.727 -3.490 1.00 0.00 C ATOM 702 CG TYR B 26 0.526 -0.306 -3.739 1.00 0.00 C ATOM 703 CD1 TYR B 26 0.946 0.719 -2.881 1.00 0.00 C ATOM 704 CD2 TYR B 26 -0.307 -0.012 -4.827 1.00 0.00 C ATOM 705 CE1 TYR B 26 0.533 2.038 -3.111 1.00 0.00 C ATOM 706 CE2 TYR B 26 -0.720 1.307 -5.057 1.00 0.00 C ATOM 707 CZ TYR B 26 -0.300 2.332 -4.199 1.00 0.00 C ATOM 708 OH TYR B 26 -0.707 3.631 -4.425 1.00 0.00 O ATOM 0 H TYR B 26 0.953 -4.140 -2.867 1.00 0.00 H new ATOM 0 HA TYR B 26 0.983 -1.701 -1.337 1.00 0.00 H new ATOM 0 HB2 TYR B 26 2.059 -1.786 -3.505 1.00 0.00 H new ATOM 0 HB3 TYR B 26 0.606 -2.378 -4.285 1.00 0.00 H new ATOM 0 HD1 TYR B 26 1.588 0.492 -2.043 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -0.631 -0.802 -5.488 1.00 0.00 H new ATOM 0 HE1 TYR B 26 0.857 2.828 -2.450 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.362 1.534 -5.895 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.665 3.712 -4.234 1.00 0.00 H new