USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 287 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -2.34! C(o=-2.3!,f=-3.1!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0793 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0379 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc=-0.00901 X(o=-0.009,f=-0.12) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.962 F(o=-1.8,f=-0.96) USER MOD Single : B 5 HIS : no HE2:sc= 0.0814 K(o=0.081,f=-1.1) USER MOD Single : B 9 SER OG : rot 69:sc= 0.659 USER MOD Single : B 26 TYR OH : rot -30:sc= -1.26 USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 -0.122 6.285 4.476 1.00 0.00 N ATOM 30 CA GLY A 3 0.663 6.843 3.342 1.00 0.00 C ATOM 31 C GLY A 3 1.965 6.055 3.216 1.00 0.00 C ATOM 32 O GLY A 3 2.132 5.020 3.831 1.00 0.00 O ATOM 0 HA2 GLY A 3 0.090 6.777 2.417 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.875 7.899 3.512 1.00 0.00 H new ATOM 36 N GLU A 4 2.895 6.529 2.436 1.00 0.00 N ATOM 37 CA GLU A 4 4.180 5.791 2.296 1.00 0.00 C ATOM 38 C GLU A 4 5.032 6.004 3.550 1.00 0.00 C ATOM 39 O GLU A 4 6.145 5.524 3.639 1.00 0.00 O ATOM 40 CB GLU A 4 4.940 6.295 1.067 1.00 0.00 C ATOM 41 CG GLU A 4 4.085 6.082 -0.183 1.00 0.00 C ATOM 42 CD GLU A 4 4.022 7.384 -0.985 1.00 0.00 C ATOM 43 OE1 GLU A 4 4.776 8.289 -0.667 1.00 0.00 O ATOM 44 OE2 GLU A 4 3.222 7.453 -1.903 1.00 0.00 O ATOM 0 H GLU A 4 2.822 7.389 1.893 1.00 0.00 H new ATOM 0 HA GLU A 4 3.971 4.728 2.175 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.178 7.352 1.182 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.887 5.764 0.968 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.508 5.285 -0.795 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.080 5.767 0.100 1.00 0.00 H new ATOM 51 N GLN A 5 4.518 6.715 4.523 1.00 0.00 N ATOM 52 CA GLN A 5 5.296 6.950 5.771 1.00 0.00 C ATOM 53 C GLN A 5 5.995 5.655 6.179 1.00 0.00 C ATOM 54 O GLN A 5 7.057 5.672 6.765 1.00 0.00 O ATOM 55 CB GLN A 5 4.348 7.389 6.890 1.00 0.00 C ATOM 56 CG GLN A 5 3.478 6.204 7.316 1.00 0.00 C ATOM 57 CD GLN A 5 4.145 5.476 8.485 1.00 0.00 C ATOM 58 OE1 GLN A 5 4.270 4.267 8.471 1.00 0.00 O ATOM 59 NE2 GLN A 5 4.582 6.166 9.503 1.00 0.00 N ATOM 0 H GLN A 5 3.592 7.142 4.504 1.00 0.00 H new ATOM 0 HA GLN A 5 6.038 7.730 5.597 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.920 7.759 7.741 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.719 8.211 6.547 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.488 6.553 7.608 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.341 5.520 6.478 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.477 7.181 9.514 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.029 5.691 10.287 1.00 0.00 H new ATOM 68 N CYS A 6 5.407 4.531 5.863 1.00 0.00 N ATOM 69 CA CYS A 6 6.036 3.227 6.220 1.00 0.00 C ATOM 70 C CYS A 6 7.381 3.099 5.494 1.00 0.00 C ATOM 71 O CYS A 6 7.463 2.531 4.424 1.00 0.00 O ATOM 72 CB CYS A 6 5.108 2.090 5.786 1.00 0.00 C ATOM 73 SG CYS A 6 5.982 0.508 5.887 1.00 0.00 S ATOM 0 H CYS A 6 4.516 4.461 5.372 1.00 0.00 H new ATOM 0 HA CYS A 6 6.199 3.175 7.296 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.223 2.068 6.423 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.763 2.260 4.766 1.00 0.00 H new ATOM 78 N CYS A 7 8.433 3.621 6.064 1.00 0.00 N ATOM 79 CA CYS A 7 9.763 3.528 5.395 1.00 0.00 C ATOM 80 C CYS A 7 10.799 2.953 6.368 1.00 0.00 C ATOM 81 O CYS A 7 11.874 2.549 5.973 1.00 0.00 O ATOM 82 CB CYS A 7 10.205 4.924 4.947 1.00 0.00 C ATOM 83 SG CYS A 7 11.057 4.808 3.353 1.00 0.00 S ATOM 0 H CYS A 7 8.430 4.106 6.961 1.00 0.00 H new ATOM 0 HA CYS A 7 9.683 2.872 4.529 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.339 5.581 4.861 1.00 0.00 H new ATOM 0 HB3 CYS A 7 10.866 5.364 5.693 1.00 0.00 H new ATOM 88 N THR A 8 10.486 2.910 7.636 1.00 0.00 N ATOM 89 CA THR A 8 11.454 2.361 8.624 1.00 0.00 C ATOM 90 C THR A 8 11.123 0.892 8.900 1.00 0.00 C ATOM 91 O THR A 8 11.681 0.275 9.785 1.00 0.00 O ATOM 92 CB THR A 8 11.360 3.158 9.927 1.00 0.00 C ATOM 93 OG1 THR A 8 10.104 3.821 9.982 1.00 0.00 O ATOM 94 CG2 THR A 8 12.486 4.191 9.979 1.00 0.00 C ATOM 0 H THR A 8 9.601 3.232 8.028 1.00 0.00 H new ATOM 0 HA THR A 8 12.465 2.437 8.223 1.00 0.00 H new ATOM 0 HB THR A 8 11.454 2.481 10.776 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.040 4.331 10.816 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.417 4.758 10.908 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.449 3.682 9.935 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.396 4.871 9.132 1.00 0.00 H new ATOM 102 N SER A 9 10.217 0.329 8.148 1.00 0.00 N ATOM 103 CA SER A 9 9.849 -1.099 8.366 1.00 0.00 C ATOM 104 C SER A 9 9.262 -1.673 7.075 1.00 0.00 C ATOM 105 O SER A 9 9.019 -0.959 6.122 1.00 0.00 O ATOM 106 CB SER A 9 8.810 -1.192 9.484 1.00 0.00 C ATOM 107 OG SER A 9 8.463 0.118 9.915 1.00 0.00 O ATOM 0 H SER A 9 9.716 0.796 7.392 1.00 0.00 H new ATOM 0 HA SER A 9 10.736 -1.666 8.647 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.923 -1.717 9.129 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.208 -1.768 10.319 1.00 0.00 H new ATOM 0 HG SER A 9 7.796 0.061 10.631 1.00 0.00 H new ATOM 113 N ILE A 10 9.034 -2.955 7.035 1.00 0.00 N ATOM 114 CA ILE A 10 8.463 -3.570 5.803 1.00 0.00 C ATOM 115 C ILE A 10 6.976 -3.858 6.018 1.00 0.00 C ATOM 116 O ILE A 10 6.545 -4.994 6.002 1.00 0.00 O ATOM 117 CB ILE A 10 9.200 -4.875 5.497 1.00 0.00 C ATOM 118 CG1 ILE A 10 8.746 -5.406 4.136 1.00 0.00 C ATOM 119 CG2 ILE A 10 8.884 -5.907 6.579 1.00 0.00 C ATOM 120 CD1 ILE A 10 9.666 -6.548 3.701 1.00 0.00 C ATOM 0 H ILE A 10 9.218 -3.604 7.800 1.00 0.00 H new ATOM 0 HA ILE A 10 8.580 -2.883 4.965 1.00 0.00 H new ATOM 0 HB ILE A 10 10.274 -4.691 5.477 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.716 -5.757 4.196 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.767 -4.606 3.396 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.410 -6.836 6.360 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.206 -5.528 7.549 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.810 -6.094 6.601 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.343 -6.926 2.731 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.690 -6.182 3.625 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.622 -7.351 4.437 1.00 0.00 H new ATOM 132 N CYS A 11 6.189 -2.835 6.221 1.00 0.00 N ATOM 133 CA CYS A 11 4.726 -3.042 6.438 1.00 0.00 C ATOM 134 C CYS A 11 4.206 -4.100 5.464 1.00 0.00 C ATOM 135 O CYS A 11 4.002 -3.837 4.296 1.00 0.00 O ATOM 136 CB CYS A 11 3.973 -1.727 6.203 1.00 0.00 C ATOM 137 SG CYS A 11 4.785 -0.779 4.892 1.00 0.00 S ATOM 0 H CYS A 11 6.496 -1.863 6.246 1.00 0.00 H new ATOM 0 HA CYS A 11 4.563 -3.375 7.463 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.939 -1.934 5.927 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.947 -1.143 7.123 1.00 0.00 H new ATOM 142 N SER A 12 3.987 -5.295 5.938 1.00 0.00 N ATOM 143 CA SER A 12 3.476 -6.368 5.044 1.00 0.00 C ATOM 144 C SER A 12 2.144 -5.924 4.432 1.00 0.00 C ATOM 145 O SER A 12 1.771 -4.771 4.506 1.00 0.00 O ATOM 146 CB SER A 12 3.270 -7.648 5.855 1.00 0.00 C ATOM 147 OG SER A 12 4.506 -8.343 5.956 1.00 0.00 O ATOM 0 H SER A 12 4.140 -5.574 6.907 1.00 0.00 H new ATOM 0 HA SER A 12 4.195 -6.558 4.247 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.893 -7.406 6.849 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.522 -8.280 5.376 1.00 0.00 H new ATOM 0 HG SER A 12 4.378 -9.163 6.477 1.00 0.00 H new ATOM 153 N LEU A 13 1.426 -6.829 3.826 1.00 0.00 N ATOM 154 CA LEU A 13 0.122 -6.456 3.210 1.00 0.00 C ATOM 155 C LEU A 13 -1.023 -6.864 4.141 1.00 0.00 C ATOM 156 O LEU A 13 -1.954 -6.114 4.359 1.00 0.00 O ATOM 157 CB LEU A 13 -0.031 -7.188 1.875 1.00 0.00 C ATOM 158 CG LEU A 13 0.770 -6.459 0.794 1.00 0.00 C ATOM 159 CD1 LEU A 13 0.101 -5.121 0.477 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.192 -6.210 1.299 1.00 0.00 C ATOM 0 H LEU A 13 1.686 -7.811 3.731 1.00 0.00 H new ATOM 0 HA LEU A 13 0.092 -5.378 3.049 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.319 -8.216 1.970 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.083 -7.235 1.593 1.00 0.00 H new ATOM 0 HG LEU A 13 0.804 -7.070 -0.108 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.672 -4.602 -0.293 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.914 -5.297 0.120 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.067 -4.509 1.378 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.765 -5.691 0.531 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.156 -5.598 2.201 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.670 -7.163 1.526 1.00 0.00 H new ATOM 172 N TYR A 14 -0.960 -8.053 4.682 1.00 0.00 N ATOM 173 CA TYR A 14 -2.041 -8.528 5.596 1.00 0.00 C ATOM 174 C TYR A 14 -2.501 -7.383 6.503 1.00 0.00 C ATOM 175 O TYR A 14 -3.667 -7.261 6.819 1.00 0.00 O ATOM 176 CB TYR A 14 -1.513 -9.673 6.457 1.00 0.00 C ATOM 177 CG TYR A 14 -2.019 -10.990 5.917 1.00 0.00 C ATOM 178 CD1 TYR A 14 -1.489 -11.514 4.733 1.00 0.00 C ATOM 179 CD2 TYR A 14 -3.017 -11.688 6.605 1.00 0.00 C ATOM 180 CE1 TYR A 14 -1.957 -12.735 4.238 1.00 0.00 C ATOM 181 CE2 TYR A 14 -3.486 -12.908 6.111 1.00 0.00 C ATOM 182 CZ TYR A 14 -2.957 -13.434 4.925 1.00 0.00 C ATOM 183 OH TYR A 14 -3.418 -14.639 4.438 1.00 0.00 O ATOM 0 H TYR A 14 -0.202 -8.719 4.529 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.885 -8.874 4.999 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.423 -9.665 6.461 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.837 -9.544 7.490 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.718 -10.975 4.201 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.426 -11.283 7.519 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.547 -13.140 3.325 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.257 -13.446 6.644 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.110 -14.990 5.036 1.00 0.00 H new ATOM 193 N GLN A 15 -1.597 -6.544 6.923 1.00 0.00 N ATOM 194 CA GLN A 15 -1.978 -5.413 7.803 1.00 0.00 C ATOM 195 C GLN A 15 -2.789 -4.390 7.003 1.00 0.00 C ATOM 196 O GLN A 15 -3.834 -3.938 7.429 1.00 0.00 O ATOM 197 CB GLN A 15 -0.704 -4.754 8.321 1.00 0.00 C ATOM 198 CG GLN A 15 -0.388 -5.277 9.720 1.00 0.00 C ATOM 199 CD GLN A 15 0.589 -4.325 10.412 1.00 0.00 C ATOM 200 OE1 GLN A 15 0.316 -3.148 10.545 1.00 0.00 O ATOM 201 NE2 GLN A 15 1.724 -4.785 10.859 1.00 0.00 N ATOM 0 H GLN A 15 -0.605 -6.596 6.691 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.581 -5.775 8.635 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.126 -4.965 7.647 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.827 -3.671 8.346 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.305 -5.362 10.304 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.044 -6.276 9.657 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.953 -5.773 10.748 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.383 -4.157 11.320 1.00 0.00 H new ATOM 210 N LEU A 16 -2.305 -4.020 5.852 1.00 0.00 N ATOM 211 CA LEU A 16 -3.027 -3.018 5.014 1.00 0.00 C ATOM 212 C LEU A 16 -4.316 -3.630 4.458 1.00 0.00 C ATOM 213 O LEU A 16 -5.111 -2.956 3.834 1.00 0.00 O ATOM 214 CB LEU A 16 -2.123 -2.609 3.845 1.00 0.00 C ATOM 215 CG LEU A 16 -1.318 -1.340 4.181 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.101 -1.213 5.695 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.043 -1.422 3.486 1.00 0.00 C ATOM 0 H LEU A 16 -1.435 -4.370 5.451 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.277 -2.149 5.623 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.439 -3.424 3.608 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.730 -2.433 2.957 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.875 -0.469 3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.530 -0.309 5.906 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.067 -1.158 6.198 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.552 -2.082 6.058 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.623 -0.529 3.716 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.579 -2.303 3.838 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.103 -1.492 2.408 1.00 0.00 H new ATOM 229 N GLU A 17 -4.525 -4.901 4.662 1.00 0.00 N ATOM 230 CA GLU A 17 -5.756 -5.549 4.126 1.00 0.00 C ATOM 231 C GLU A 17 -7.008 -4.910 4.733 1.00 0.00 C ATOM 232 O GLU A 17 -8.056 -4.882 4.120 1.00 0.00 O ATOM 233 CB GLU A 17 -5.738 -7.037 4.462 1.00 0.00 C ATOM 234 CG GLU A 17 -5.111 -7.813 3.304 1.00 0.00 C ATOM 235 CD GLU A 17 -5.458 -9.296 3.435 1.00 0.00 C ATOM 236 OE1 GLU A 17 -5.238 -9.842 4.504 1.00 0.00 O ATOM 237 OE2 GLU A 17 -5.939 -9.861 2.467 1.00 0.00 O ATOM 0 H GLU A 17 -3.897 -5.519 5.176 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.778 -5.412 3.045 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.171 -7.207 5.377 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.752 -7.392 4.645 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.477 -7.426 2.353 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.029 -7.680 3.307 1.00 0.00 H new ATOM 244 N ASN A 18 -6.914 -4.404 5.930 1.00 0.00 N ATOM 245 CA ASN A 18 -8.109 -3.779 6.566 1.00 0.00 C ATOM 246 C ASN A 18 -8.529 -2.528 5.787 1.00 0.00 C ATOM 247 O ASN A 18 -9.656 -2.085 5.870 1.00 0.00 O ATOM 248 CB ASN A 18 -7.770 -3.390 8.004 1.00 0.00 C ATOM 249 CG ASN A 18 -9.056 -3.304 8.827 1.00 0.00 C ATOM 250 OD1 ASN A 18 -9.746 -4.288 9.002 1.00 0.00 O ATOM 251 ND2 ASN A 18 -9.411 -2.160 9.344 1.00 0.00 N ATOM 0 H ASN A 18 -6.065 -4.395 6.495 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.931 -4.494 6.559 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.095 -4.125 8.441 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.251 -2.432 8.020 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -10.267 -2.093 9.894 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.832 -1.333 9.198 1.00 0.00 H new ATOM 258 N TYR A 19 -7.628 -1.951 5.041 1.00 0.00 N ATOM 259 CA TYR A 19 -7.974 -0.721 4.268 1.00 0.00 C ATOM 260 C TYR A 19 -8.891 -1.070 3.093 1.00 0.00 C ATOM 261 O TYR A 19 -9.446 -0.198 2.455 1.00 0.00 O ATOM 262 CB TYR A 19 -6.692 -0.076 3.740 1.00 0.00 C ATOM 263 CG TYR A 19 -6.014 0.658 4.868 1.00 0.00 C ATOM 264 CD1 TYR A 19 -6.386 1.973 5.169 1.00 0.00 C ATOM 265 CD2 TYR A 19 -5.025 0.020 5.621 1.00 0.00 C ATOM 266 CE1 TYR A 19 -5.769 2.648 6.226 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.406 0.694 6.675 1.00 0.00 C ATOM 268 CZ TYR A 19 -4.778 2.008 6.980 1.00 0.00 C ATOM 269 OH TYR A 19 -4.170 2.672 8.026 1.00 0.00 O ATOM 0 H TYR A 19 -6.667 -2.276 4.932 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.495 -0.025 4.926 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.027 -0.838 3.333 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.924 0.613 2.928 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.149 2.466 4.585 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.739 -0.995 5.387 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.056 3.662 6.461 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.640 0.201 7.255 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.507 2.085 8.445 1.00 0.00 H new ATOM 279 N CYS A 20 -9.062 -2.328 2.801 1.00 0.00 N ATOM 280 CA CYS A 20 -9.950 -2.703 1.664 1.00 0.00 C ATOM 281 C CYS A 20 -11.294 -1.988 1.829 1.00 0.00 C ATOM 282 O CYS A 20 -11.616 -1.474 2.881 1.00 0.00 O ATOM 283 CB CYS A 20 -10.122 -4.238 1.634 1.00 0.00 C ATOM 284 SG CYS A 20 -11.784 -4.725 1.079 1.00 0.00 S ATOM 0 H CYS A 20 -8.630 -3.108 3.295 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.511 -2.396 0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.376 -4.674 0.970 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.939 -4.643 2.629 1.00 0.00 H new ATOM 289 N ASN A 21 -12.075 -1.956 0.790 1.00 0.00 N ATOM 290 CA ASN A 21 -13.401 -1.280 0.868 1.00 0.00 C ATOM 291 C ASN A 21 -14.445 -2.261 1.404 1.00 0.00 C ATOM 292 O ASN A 21 -14.256 -2.754 2.504 1.00 0.00 O ATOM 293 CB ASN A 21 -13.813 -0.809 -0.529 1.00 0.00 C ATOM 294 CG ASN A 21 -13.088 0.494 -0.865 1.00 0.00 C ATOM 295 OD1 ASN A 21 -12.479 0.604 -2.011 1.00 0.00 O flip ATOM 296 ND2 ASN A 21 -13.076 1.419 -0.077 1.00 0.00 N flip ATOM 0 H ASN A 21 -11.853 -2.370 -0.115 1.00 0.00 H new ATOM 0 HA ASN A 21 -13.333 -0.422 1.537 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -13.570 -1.573 -1.268 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.892 -0.658 -0.569 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.554 1.331 0.820 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.588 2.283 -0.313 1.00 0.00 H new ATOM 368 N HIS B 5 10.682 -2.034 1.156 1.00 0.00 N ATOM 369 CA HIS B 5 9.906 -1.131 2.051 1.00 0.00 C ATOM 370 C HIS B 5 8.927 -0.304 1.217 1.00 0.00 C ATOM 371 O HIS B 5 8.996 -0.285 0.006 1.00 0.00 O ATOM 372 CB HIS B 5 10.866 -0.197 2.789 1.00 0.00 C ATOM 373 CG HIS B 5 11.571 -0.964 3.874 1.00 0.00 C ATOM 374 ND1 HIS B 5 11.840 -0.410 5.116 1.00 0.00 N ATOM 375 CD2 HIS B 5 12.065 -2.245 3.920 1.00 0.00 C ATOM 376 CE1 HIS B 5 12.470 -1.344 5.849 1.00 0.00 C ATOM 377 NE2 HIS B 5 12.633 -2.482 5.168 1.00 0.00 N ATOM 0 HA HIS B 5 9.351 -1.727 2.776 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.593 0.221 2.092 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.318 0.642 3.218 1.00 0.00 H new ATOM 0 HD1 HIS B 5 11.603 0.535 5.419 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.019 -2.959 3.111 1.00 0.00 H new ATOM 0 HE1 HIS B 5 12.804 -1.193 6.865 1.00 0.00 H new ATOM 385 N LEU B 6 8.012 0.374 1.855 1.00 0.00 N ATOM 386 CA LEU B 6 7.023 1.192 1.095 1.00 0.00 C ATOM 387 C LEU B 6 7.371 2.675 1.224 1.00 0.00 C ATOM 388 O LEU B 6 7.158 3.285 2.252 1.00 0.00 O ATOM 389 CB LEU B 6 5.620 0.947 1.657 1.00 0.00 C ATOM 390 CG LEU B 6 5.097 -0.408 1.171 1.00 0.00 C ATOM 391 CD1 LEU B 6 6.177 -1.475 1.351 1.00 0.00 C ATOM 392 CD2 LEU B 6 3.862 -0.797 1.987 1.00 0.00 C ATOM 0 H LEU B 6 7.906 0.397 2.869 1.00 0.00 H new ATOM 0 HA LEU B 6 7.051 0.906 0.044 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.646 0.968 2.746 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.946 1.743 1.339 1.00 0.00 H new ATOM 0 HG LEU B 6 4.834 -0.335 0.116 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.800 -2.437 1.004 1.00 0.00 H new ATOM 0 HD12 LEU B 6 7.059 -1.201 0.772 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.443 -1.549 2.405 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.488 -1.761 1.643 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.130 -0.867 3.041 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.088 -0.040 1.859 1.00 0.00 H new ATOM 404 N CYS B 7 7.904 3.263 0.189 1.00 0.00 N ATOM 405 CA CYS B 7 8.263 4.703 0.258 1.00 0.00 C ATOM 406 C CYS B 7 8.016 5.350 -1.106 1.00 0.00 C ATOM 407 O CYS B 7 7.417 4.759 -1.982 1.00 0.00 O ATOM 408 CB CYS B 7 9.740 4.831 0.630 1.00 0.00 C ATOM 409 SG CYS B 7 9.909 5.890 2.090 1.00 0.00 S ATOM 0 H CYS B 7 8.106 2.807 -0.701 1.00 0.00 H new ATOM 0 HA CYS B 7 7.653 5.204 1.010 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.161 3.846 0.832 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.300 5.253 -0.204 1.00 0.00 H new ATOM 414 N GLY B 8 8.470 6.559 -1.295 1.00 0.00 N ATOM 415 CA GLY B 8 8.257 7.239 -2.606 1.00 0.00 C ATOM 416 C GLY B 8 6.779 7.152 -2.993 1.00 0.00 C ATOM 417 O GLY B 8 5.987 8.005 -2.646 1.00 0.00 O ATOM 0 H GLY B 8 8.979 7.105 -0.600 1.00 0.00 H new ATOM 0 HA2 GLY B 8 8.566 8.282 -2.541 1.00 0.00 H new ATOM 0 HA3 GLY B 8 8.873 6.772 -3.374 1.00 0.00 H new ATOM 421 N SER B 9 6.402 6.128 -3.708 1.00 0.00 N ATOM 422 CA SER B 9 4.977 5.989 -4.115 1.00 0.00 C ATOM 423 C SER B 9 4.653 4.510 -4.338 1.00 0.00 C ATOM 424 O SER B 9 4.039 4.140 -5.320 1.00 0.00 O ATOM 425 CB SER B 9 4.738 6.766 -5.409 1.00 0.00 C ATOM 426 OG SER B 9 5.336 6.069 -6.494 1.00 0.00 O ATOM 0 H SER B 9 7.020 5.382 -4.028 1.00 0.00 H new ATOM 0 HA SER B 9 4.334 6.387 -3.330 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.669 6.884 -5.583 1.00 0.00 H new ATOM 0 HB3 SER B 9 5.160 7.768 -5.328 1.00 0.00 H new ATOM 0 HG SER B 9 4.842 5.239 -6.662 1.00 0.00 H new ATOM 432 N GLU B 10 5.065 3.661 -3.437 1.00 0.00 N ATOM 433 CA GLU B 10 4.787 2.211 -3.596 1.00 0.00 C ATOM 434 C GLU B 10 3.751 1.776 -2.545 1.00 0.00 C ATOM 435 O GLU B 10 3.369 0.624 -2.477 1.00 0.00 O ATOM 436 CB GLU B 10 6.113 1.439 -3.440 1.00 0.00 C ATOM 437 CG GLU B 10 6.083 0.568 -2.190 1.00 0.00 C ATOM 438 CD GLU B 10 7.435 -0.123 -2.010 1.00 0.00 C ATOM 439 OE1 GLU B 10 8.437 0.472 -2.375 1.00 0.00 O ATOM 440 OE2 GLU B 10 7.449 -1.235 -1.508 1.00 0.00 O ATOM 0 H GLU B 10 5.584 3.913 -2.596 1.00 0.00 H new ATOM 0 HA GLU B 10 4.374 1.997 -4.582 1.00 0.00 H new ATOM 0 HB2 GLU B 10 6.284 0.817 -4.319 1.00 0.00 H new ATOM 0 HB3 GLU B 10 6.944 2.142 -3.380 1.00 0.00 H new ATOM 0 HG2 GLU B 10 5.856 1.178 -1.316 1.00 0.00 H new ATOM 0 HG3 GLU B 10 5.291 -0.177 -2.273 1.00 0.00 H new ATOM 447 N LEU B 11 3.298 2.688 -1.727 1.00 0.00 N ATOM 448 CA LEU B 11 2.295 2.326 -0.689 1.00 0.00 C ATOM 449 C LEU B 11 0.946 2.065 -1.358 1.00 0.00 C ATOM 450 O LEU B 11 0.276 1.094 -1.065 1.00 0.00 O ATOM 451 CB LEU B 11 2.163 3.482 0.302 1.00 0.00 C ATOM 452 CG LEU B 11 1.539 2.980 1.606 1.00 0.00 C ATOM 453 CD1 LEU B 11 0.173 2.352 1.323 1.00 0.00 C ATOM 454 CD2 LEU B 11 2.455 1.932 2.243 1.00 0.00 C ATOM 0 H LEU B 11 3.581 3.668 -1.734 1.00 0.00 H new ATOM 0 HA LEU B 11 2.615 1.428 -0.161 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.143 3.916 0.501 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.546 4.272 -0.127 1.00 0.00 H new ATOM 0 HG LEU B 11 1.415 3.822 2.287 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.265 1.997 2.256 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.484 3.097 0.874 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.293 1.514 0.637 1.00 0.00 H new ATOM 0 HD21 LEU B 11 2.009 1.575 3.172 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.582 1.095 1.557 1.00 0.00 H new ATOM 0 HD23 LEU B 11 3.427 2.379 2.455 1.00 0.00 H new ATOM 466 N VAL B 12 0.544 2.917 -2.262 1.00 0.00 N ATOM 467 CA VAL B 12 -0.756 2.705 -2.952 1.00 0.00 C ATOM 468 C VAL B 12 -0.755 1.296 -3.549 1.00 0.00 C ATOM 469 O VAL B 12 -1.744 0.591 -3.518 1.00 0.00 O ATOM 470 CB VAL B 12 -0.931 3.787 -4.040 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.852 3.185 -5.449 1.00 0.00 C ATOM 472 CG2 VAL B 12 -2.292 4.463 -3.859 1.00 0.00 C ATOM 0 H VAL B 12 1.060 3.748 -2.551 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.593 2.790 -2.259 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.124 4.512 -3.934 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.979 3.975 -6.190 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.119 2.710 -5.588 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.640 2.442 -5.572 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.423 5.228 -4.624 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.083 3.719 -3.951 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.341 4.924 -2.872 1.00 0.00 H new ATOM 482 N GLU B 13 0.361 0.881 -4.078 1.00 0.00 N ATOM 483 CA GLU B 13 0.448 -0.484 -4.662 1.00 0.00 C ATOM 484 C GLU B 13 0.195 -1.506 -3.557 1.00 0.00 C ATOM 485 O GLU B 13 -0.514 -2.477 -3.740 1.00 0.00 O ATOM 486 CB GLU B 13 1.846 -0.703 -5.239 1.00 0.00 C ATOM 487 CG GLU B 13 1.865 -1.996 -6.056 1.00 0.00 C ATOM 488 CD GLU B 13 2.859 -2.978 -5.435 1.00 0.00 C ATOM 489 OE1 GLU B 13 4.044 -2.685 -5.459 1.00 0.00 O ATOM 490 OE2 GLU B 13 2.421 -4.007 -4.947 1.00 0.00 O ATOM 0 H GLU B 13 1.219 1.430 -4.131 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.292 -0.596 -5.454 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.127 0.141 -5.868 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.579 -0.758 -4.434 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.869 -2.438 -6.081 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.145 -1.783 -7.088 1.00 0.00 H new ATOM 497 N ALA B 14 0.769 -1.290 -2.406 1.00 0.00 N ATOM 498 CA ALA B 14 0.564 -2.238 -1.277 1.00 0.00 C ATOM 499 C ALA B 14 -0.934 -2.354 -0.990 1.00 0.00 C ATOM 500 O ALA B 14 -1.435 -3.410 -0.663 1.00 0.00 O ATOM 501 CB ALA B 14 1.283 -1.713 -0.033 1.00 0.00 C ATOM 0 H ALA B 14 1.373 -0.495 -2.199 1.00 0.00 H new ATOM 0 HA ALA B 14 0.966 -3.217 -1.539 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.133 -2.407 0.794 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.349 -1.621 -0.241 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.880 -0.736 0.235 1.00 0.00 H new ATOM 507 N LEU B 15 -1.650 -1.271 -1.111 1.00 0.00 N ATOM 508 CA LEU B 15 -3.115 -1.309 -0.847 1.00 0.00 C ATOM 509 C LEU B 15 -3.827 -2.041 -1.988 1.00 0.00 C ATOM 510 O LEU B 15 -4.907 -2.575 -1.818 1.00 0.00 O ATOM 511 CB LEU B 15 -3.644 0.122 -0.745 1.00 0.00 C ATOM 512 CG LEU B 15 -3.300 0.692 0.629 1.00 0.00 C ATOM 513 CD1 LEU B 15 -3.110 2.207 0.521 1.00 0.00 C ATOM 514 CD2 LEU B 15 -4.441 0.390 1.603 1.00 0.00 C ATOM 0 H LEU B 15 -1.282 -0.359 -1.382 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.304 -1.837 0.088 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.205 0.741 -1.528 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.723 0.134 -0.896 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.379 0.236 0.992 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.864 2.614 1.502 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.299 2.423 -0.175 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.031 2.664 0.159 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.198 0.796 2.585 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -5.361 0.847 1.239 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.578 -0.689 1.680 1.00 0.00 H new ATOM 526 N GLU B 16 -3.232 -2.072 -3.149 1.00 0.00 N ATOM 527 CA GLU B 16 -3.874 -2.770 -4.300 1.00 0.00 C ATOM 528 C GLU B 16 -4.096 -4.242 -3.946 1.00 0.00 C ATOM 529 O GLU B 16 -5.087 -4.837 -4.320 1.00 0.00 O ATOM 530 CB GLU B 16 -2.966 -2.673 -5.527 1.00 0.00 C ATOM 531 CG GLU B 16 -3.031 -1.257 -6.103 1.00 0.00 C ATOM 532 CD GLU B 16 -3.199 -1.331 -7.621 1.00 0.00 C ATOM 533 OE1 GLU B 16 -4.135 -1.978 -8.063 1.00 0.00 O ATOM 534 OE2 GLU B 16 -2.390 -0.739 -8.316 1.00 0.00 O ATOM 0 H GLU B 16 -2.328 -1.644 -3.351 1.00 0.00 H new ATOM 0 HA GLU B 16 -4.833 -2.300 -4.519 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -1.940 -2.918 -5.253 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -3.277 -3.397 -6.280 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -3.864 -0.711 -5.660 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -2.122 -0.709 -5.853 1.00 0.00 H new ATOM 541 N LEU B 17 -3.179 -4.834 -3.231 1.00 0.00 N ATOM 542 CA LEU B 17 -3.339 -6.267 -2.855 1.00 0.00 C ATOM 543 C LEU B 17 -4.372 -6.387 -1.735 1.00 0.00 C ATOM 544 O LEU B 17 -4.975 -7.424 -1.542 1.00 0.00 O ATOM 545 CB LEU B 17 -1.999 -6.822 -2.368 1.00 0.00 C ATOM 546 CG LEU B 17 -2.204 -8.232 -1.809 1.00 0.00 C ATOM 547 CD1 LEU B 17 -2.443 -9.208 -2.961 1.00 0.00 C ATOM 548 CD2 LEU B 17 -0.958 -8.658 -1.032 1.00 0.00 C ATOM 0 H LEU B 17 -2.327 -4.388 -2.891 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.673 -6.833 -3.724 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.283 -6.845 -3.189 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.581 -6.172 -1.599 1.00 0.00 H new ATOM 0 HG LEU B 17 -3.067 -8.237 -1.144 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.589 -10.212 -2.563 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -3.331 -8.905 -3.516 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.580 -9.204 -3.627 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.103 -9.662 -0.634 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.095 -8.653 -1.698 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.786 -7.963 -0.210 1.00 0.00 H new ATOM 560 N VAL B 18 -4.578 -5.337 -0.991 1.00 0.00 N ATOM 561 CA VAL B 18 -5.567 -5.394 0.119 1.00 0.00 C ATOM 562 C VAL B 18 -6.884 -5.976 -0.399 1.00 0.00 C ATOM 563 O VAL B 18 -7.200 -7.123 -0.155 1.00 0.00 O ATOM 564 CB VAL B 18 -5.792 -3.986 0.674 1.00 0.00 C ATOM 565 CG1 VAL B 18 -6.968 -4.002 1.649 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.529 -3.534 1.406 1.00 0.00 C ATOM 0 H VAL B 18 -4.103 -4.441 -1.104 1.00 0.00 H new ATOM 0 HA VAL B 18 -5.188 -6.033 0.917 1.00 0.00 H new ATOM 0 HB VAL B 18 -6.013 -3.299 -0.143 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -7.127 -2.998 2.044 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -7.867 -4.334 1.130 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -6.750 -4.685 2.470 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.679 -2.531 1.805 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.317 -4.222 2.224 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.689 -3.526 0.711 1.00 0.00 H new ATOM 576 N CYS B 19 -7.651 -5.206 -1.118 1.00 0.00 N ATOM 577 CA CYS B 19 -8.934 -5.739 -1.653 1.00 0.00 C ATOM 578 C CYS B 19 -8.768 -6.012 -3.149 1.00 0.00 C ATOM 579 O CYS B 19 -9.047 -7.094 -3.625 1.00 0.00 O ATOM 580 CB CYS B 19 -10.055 -4.720 -1.427 1.00 0.00 C ATOM 581 SG CYS B 19 -11.499 -5.571 -0.737 1.00 0.00 S ATOM 0 H CYS B 19 -7.447 -4.236 -1.357 1.00 0.00 H new ATOM 0 HA CYS B 19 -9.195 -6.663 -1.138 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -9.720 -3.937 -0.747 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -10.318 -4.235 -2.367 1.00 0.00 H new ATOM 586 N GLY B 20 -8.294 -5.045 -3.886 1.00 0.00 N ATOM 587 CA GLY B 20 -8.084 -5.251 -5.350 1.00 0.00 C ATOM 588 C GLY B 20 -9.408 -5.113 -6.110 1.00 0.00 C ATOM 589 O GLY B 20 -9.622 -4.159 -6.832 1.00 0.00 O ATOM 0 H GLY B 20 -8.042 -4.120 -3.539 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.365 -4.523 -5.726 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.659 -6.239 -5.526 1.00 0.00 H new ATOM 593 N GLU B 21 -10.290 -6.065 -5.969 1.00 0.00 N ATOM 594 CA GLU B 21 -11.588 -5.997 -6.701 1.00 0.00 C ATOM 595 C GLU B 21 -12.345 -4.727 -6.307 1.00 0.00 C ATOM 596 O GLU B 21 -12.448 -3.792 -7.075 1.00 0.00 O ATOM 597 CB GLU B 21 -12.432 -7.226 -6.353 1.00 0.00 C ATOM 598 CG GLU B 21 -13.487 -7.448 -7.439 1.00 0.00 C ATOM 599 CD GLU B 21 -13.698 -8.949 -7.646 1.00 0.00 C ATOM 600 OE1 GLU B 21 -13.478 -9.694 -6.705 1.00 0.00 O ATOM 601 OE2 GLU B 21 -14.075 -9.329 -8.744 1.00 0.00 O ATOM 0 H GLU B 21 -10.168 -6.888 -5.378 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.395 -5.977 -7.774 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -11.794 -8.105 -6.267 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.915 -7.086 -5.386 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -14.426 -6.974 -7.151 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -13.168 -6.983 -8.372 1.00 0.00 H new ATOM 608 N ARG B 22 -12.883 -4.684 -5.118 1.00 0.00 N ATOM 609 CA ARG B 22 -13.635 -3.471 -4.690 1.00 0.00 C ATOM 610 C ARG B 22 -12.667 -2.298 -4.536 1.00 0.00 C ATOM 611 O ARG B 22 -13.046 -1.150 -4.653 1.00 0.00 O ATOM 612 CB ARG B 22 -14.322 -3.742 -3.352 1.00 0.00 C ATOM 613 CG ARG B 22 -15.788 -3.313 -3.438 1.00 0.00 C ATOM 614 CD ARG B 22 -16.676 -4.414 -2.859 1.00 0.00 C ATOM 615 NE ARG B 22 -16.903 -5.464 -3.891 1.00 0.00 N ATOM 616 CZ ARG B 22 -17.366 -6.634 -3.544 1.00 0.00 C ATOM 617 NH1 ARG B 22 -17.625 -6.894 -2.290 1.00 0.00 N ATOM 618 NH2 ARG B 22 -17.568 -7.550 -4.453 1.00 0.00 N ATOM 0 H ARG B 22 -12.834 -5.433 -4.428 1.00 0.00 H new ATOM 0 HA ARG B 22 -14.386 -3.227 -5.441 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -14.255 -4.801 -3.104 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -13.818 -3.196 -2.555 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -15.939 -2.383 -2.889 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -16.061 -3.119 -4.475 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -16.205 -4.851 -1.978 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -17.629 -3.995 -2.536 1.00 0.00 H new ATOM 0 HE ARG B 22 -16.696 -5.268 -4.870 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -17.465 -6.181 -1.578 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -17.987 -7.810 -2.023 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -17.364 -7.350 -5.432 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -17.930 -8.465 -4.184 1.00 0.00 H new ATOM 632 N GLY B 23 -11.421 -2.574 -4.272 1.00 0.00 N ATOM 633 CA GLY B 23 -10.435 -1.470 -4.108 1.00 0.00 C ATOM 634 C GLY B 23 -10.266 -1.160 -2.624 1.00 0.00 C ATOM 635 O GLY B 23 -10.719 -1.894 -1.770 1.00 0.00 O ATOM 0 H GLY B 23 -11.043 -3.515 -4.163 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.477 -1.755 -4.543 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.775 -0.582 -4.640 1.00 0.00 H new ATOM 639 N PHE B 24 -9.618 -0.075 -2.309 1.00 0.00 N ATOM 640 CA PHE B 24 -9.419 0.285 -0.878 1.00 0.00 C ATOM 641 C PHE B 24 -9.671 1.778 -0.692 1.00 0.00 C ATOM 642 O PHE B 24 -10.129 2.461 -1.586 1.00 0.00 O ATOM 643 CB PHE B 24 -7.980 -0.027 -0.466 1.00 0.00 C ATOM 644 CG PHE B 24 -7.044 0.387 -1.575 1.00 0.00 C ATOM 645 CD1 PHE B 24 -6.834 -0.461 -2.668 1.00 0.00 C ATOM 646 CD2 PHE B 24 -6.387 1.622 -1.511 1.00 0.00 C ATOM 647 CE1 PHE B 24 -5.968 -0.075 -3.696 1.00 0.00 C ATOM 648 CE2 PHE B 24 -5.521 2.008 -2.539 1.00 0.00 C ATOM 649 CZ PHE B 24 -5.311 1.159 -3.632 1.00 0.00 C ATOM 0 H PHE B 24 -9.217 0.579 -2.981 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.112 -0.290 -0.263 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.730 0.502 0.453 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.871 -1.092 -0.261 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.341 -1.413 -2.718 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.549 2.277 -0.667 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.806 -0.730 -4.540 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.015 2.961 -2.490 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.642 1.456 -4.426 1.00 0.00 H new ATOM 659 N PHE B 25 -9.356 2.293 0.462 1.00 0.00 N ATOM 660 CA PHE B 25 -9.554 3.745 0.709 1.00 0.00 C ATOM 661 C PHE B 25 -8.185 4.372 1.003 1.00 0.00 C ATOM 662 O PHE B 25 -7.587 4.130 2.033 1.00 0.00 O ATOM 663 CB PHE B 25 -10.547 3.932 1.881 1.00 0.00 C ATOM 664 CG PHE B 25 -9.859 4.472 3.117 1.00 0.00 C ATOM 665 CD1 PHE B 25 -9.731 5.854 3.299 1.00 0.00 C ATOM 666 CD2 PHE B 25 -9.350 3.589 4.076 1.00 0.00 C ATOM 667 CE1 PHE B 25 -9.093 6.354 4.440 1.00 0.00 C ATOM 668 CE2 PHE B 25 -8.712 4.089 5.219 1.00 0.00 C ATOM 669 CZ PHE B 25 -8.584 5.471 5.400 1.00 0.00 C ATOM 0 H PHE B 25 -8.969 1.769 1.247 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.981 4.243 -0.162 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -11.342 4.614 1.579 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -11.018 2.977 2.115 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.125 6.535 2.559 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.449 2.523 3.935 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.993 7.420 4.580 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.319 3.408 5.960 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.092 5.857 6.281 1.00 0.00 H new ATOM 679 N TYR B 26 -7.672 5.157 0.098 1.00 0.00 N ATOM 680 CA TYR B 26 -6.337 5.772 0.326 1.00 0.00 C ATOM 681 C TYR B 26 -6.499 7.184 0.888 1.00 0.00 C ATOM 682 O TYR B 26 -7.201 8.008 0.335 1.00 0.00 O ATOM 683 CB TYR B 26 -5.561 5.831 -0.991 1.00 0.00 C ATOM 684 CG TYR B 26 -4.086 5.834 -0.685 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.477 6.997 -0.207 1.00 0.00 C ATOM 686 CD2 TYR B 26 -3.328 4.671 -0.863 1.00 0.00 C ATOM 687 CE1 TYR B 26 -2.113 7.001 0.092 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.964 4.674 -0.565 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.354 5.840 -0.085 1.00 0.00 C ATOM 690 OH TYR B 26 -0.006 5.843 0.210 1.00 0.00 O ATOM 0 H TYR B 26 -8.118 5.398 -0.787 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.787 5.163 1.043 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.815 4.976 -1.617 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.833 6.727 -1.549 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.062 7.894 -0.069 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.798 3.771 -1.231 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.644 7.901 0.460 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.379 3.777 -0.705 1.00 0.00 H new ATOM 0 HH TYR B 26 0.359 6.740 0.062 1.00 0.00 H new