USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 351 hydrogens (8 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 7 GLN :FLIP amide:sc= 0 F(o=-0.5!,f=0) USER MOD Single : A 8 THR OG1 : rot 89:sc= 1.27 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0016 USER MOD Single : A 16 SER OG : rot 120:sc= -1.26 USER MOD Single : A 17 MET CE :methyl -160:sc= -0.125 (180deg=-0.681) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0882 USER MOD Single : B 1 ARG N :NH3+ 180:sc= 1.59 (180deg=1.59) USER MOD Single : B 5 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 THR OG1 : rot 70:sc= 0.215 USER MOD Single : B 25 SER OG : rot 180:sc= -1.65! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 1.052 -5.401 -6.245 1.00 0.00 N ATOM 2 CA ARG B 1 1.347 -6.533 -5.331 1.00 0.00 C ATOM 3 C ARG B 1 2.169 -7.610 -6.038 1.00 0.00 C ATOM 4 O ARG B 1 1.777 -8.776 -6.096 1.00 0.00 O ATOM 5 CB ARG B 1 0.032 -7.109 -4.794 1.00 0.00 C ATOM 6 CG ARG B 1 -0.892 -7.666 -5.865 1.00 0.00 C ATOM 7 CD ARG B 1 -2.023 -8.466 -5.248 1.00 0.00 C ATOM 8 NE ARG B 1 -1.523 -9.556 -4.405 1.00 0.00 N ATOM 9 CZ ARG B 1 -2.313 -10.376 -3.712 1.00 0.00 C ATOM 10 NH1 ARG B 1 -3.628 -10.253 -3.796 1.00 0.00 N ATOM 11 NH2 ARG B 1 -1.788 -11.326 -2.943 1.00 0.00 N ATOM 0 H1 ARG B 1 0.493 -4.684 -5.740 1.00 0.00 H new ATOM 0 H2 ARG B 1 1.944 -4.978 -6.572 1.00 0.00 H new ATOM 0 H3 ARG B 1 0.512 -5.747 -7.064 1.00 0.00 H new ATOM 0 HA ARG B 1 1.943 -6.168 -4.495 1.00 0.00 H new ATOM 0 HB2 ARG B 1 0.261 -7.901 -4.081 1.00 0.00 H new ATOM 0 HB3 ARG B 1 -0.496 -6.329 -4.246 1.00 0.00 H new ATOM 0 HG2 ARG B 1 -1.302 -6.848 -6.457 1.00 0.00 H new ATOM 0 HG3 ARG B 1 -0.324 -8.299 -6.546 1.00 0.00 H new ATOM 0 HD2 ARG B 1 -2.652 -7.805 -4.652 1.00 0.00 H new ATOM 0 HD3 ARG B 1 -2.651 -8.877 -6.039 1.00 0.00 H new ATOM 0 HE ARG B 1 -0.514 -9.695 -4.345 1.00 0.00 H new ATOM 0 HH11 ARG B 1 -4.036 -9.531 -4.391 1.00 0.00 H new ATOM 0 HH12 ARG B 1 -4.234 -10.880 -3.266 1.00 0.00 H new ATOM 0 HH21 ARG B 1 -0.775 -11.430 -2.881 1.00 0.00 H new ATOM 0 HH22 ARG B 1 -2.398 -11.950 -2.415 1.00 0.00 H new ATOM 27 N ALA B 2 3.321 -7.208 -6.567 1.00 0.00 N ATOM 28 CA ALA B 2 4.211 -8.129 -7.263 1.00 0.00 C ATOM 29 C ALA B 2 4.715 -9.208 -6.312 1.00 0.00 C ATOM 30 O ALA B 2 4.844 -10.373 -6.684 1.00 0.00 O ATOM 31 CB ALA B 2 5.379 -7.372 -7.877 1.00 0.00 C ATOM 0 H ALA B 2 3.660 -6.247 -6.526 1.00 0.00 H new ATOM 0 HA ALA B 2 3.651 -8.613 -8.064 1.00 0.00 H new ATOM 0 HB1 ALA B 2 6.035 -8.072 -8.393 1.00 0.00 H new ATOM 0 HB2 ALA B 2 5.002 -6.636 -8.588 1.00 0.00 H new ATOM 0 HB3 ALA B 2 5.937 -6.864 -7.090 1.00 0.00 H new ATOM 37 N ALA B 3 4.987 -8.807 -5.079 1.00 0.00 N ATOM 38 CA ALA B 3 5.463 -9.731 -4.064 1.00 0.00 C ATOM 39 C ALA B 3 4.312 -10.572 -3.515 1.00 0.00 C ATOM 40 O ALA B 3 3.200 -10.069 -3.346 1.00 0.00 O ATOM 41 CB ALA B 3 6.152 -8.972 -2.939 1.00 0.00 C ATOM 0 H ALA B 3 4.885 -7.844 -4.758 1.00 0.00 H new ATOM 0 HA ALA B 3 6.187 -10.404 -4.524 1.00 0.00 H new ATOM 0 HB1 ALA B 3 6.503 -9.677 -2.186 1.00 0.00 H new ATOM 0 HB2 ALA B 3 7.000 -8.417 -3.340 1.00 0.00 H new ATOM 0 HB3 ALA B 3 5.447 -8.277 -2.484 1.00 0.00 H new ATOM 47 N PRO B 4 4.568 -11.869 -3.248 1.00 0.00 N ATOM 48 CA PRO B 4 3.566 -12.811 -2.723 1.00 0.00 C ATOM 49 C PRO B 4 2.729 -12.251 -1.587 1.00 0.00 C ATOM 50 O PRO B 4 1.502 -12.379 -1.576 1.00 0.00 O ATOM 51 CB PRO B 4 4.440 -13.927 -2.166 1.00 0.00 C ATOM 52 CG PRO B 4 5.584 -13.979 -3.111 1.00 0.00 C ATOM 53 CD PRO B 4 5.871 -12.539 -3.457 1.00 0.00 C ATOM 0 HA PRO B 4 2.849 -13.092 -3.495 1.00 0.00 H new ATOM 0 HB2 PRO B 4 4.769 -13.709 -1.150 1.00 0.00 H new ATOM 0 HB3 PRO B 4 3.905 -14.876 -2.132 1.00 0.00 H new ATOM 0 HG2 PRO B 4 6.452 -14.456 -2.655 1.00 0.00 H new ATOM 0 HG3 PRO B 4 5.335 -14.557 -4.001 1.00 0.00 H new ATOM 0 HD2 PRO B 4 6.646 -12.119 -2.816 1.00 0.00 H new ATOM 0 HD3 PRO B 4 6.216 -12.434 -4.486 1.00 0.00 H new ATOM 61 N TYR B 5 3.411 -11.664 -0.620 1.00 0.00 N ATOM 62 CA TYR B 5 2.755 -11.114 0.543 1.00 0.00 C ATOM 63 C TYR B 5 1.850 -9.949 0.182 1.00 0.00 C ATOM 64 O TYR B 5 2.194 -9.112 -0.651 1.00 0.00 O ATOM 65 CB TYR B 5 3.780 -10.657 1.575 1.00 0.00 C ATOM 66 CG TYR B 5 3.147 -10.447 2.917 1.00 0.00 C ATOM 67 CD1 TYR B 5 2.636 -11.525 3.616 1.00 0.00 C ATOM 68 CD2 TYR B 5 3.017 -9.180 3.463 1.00 0.00 C ATOM 69 CE1 TYR B 5 2.016 -11.356 4.827 1.00 0.00 C ATOM 70 CE2 TYR B 5 2.401 -8.996 4.682 1.00 0.00 C ATOM 71 CZ TYR B 5 1.898 -10.088 5.364 1.00 0.00 C ATOM 72 OH TYR B 5 1.276 -9.910 6.577 1.00 0.00 O ATOM 0 H TYR B 5 4.425 -11.558 -0.622 1.00 0.00 H new ATOM 0 HA TYR B 5 2.141 -11.908 0.967 1.00 0.00 H new ATOM 0 HB2 TYR B 5 4.573 -11.401 1.657 1.00 0.00 H new ATOM 0 HB3 TYR B 5 4.246 -9.730 1.242 1.00 0.00 H new ATOM 0 HD1 TYR B 5 2.727 -12.518 3.201 1.00 0.00 H new ATOM 0 HD2 TYR B 5 3.403 -8.326 2.926 1.00 0.00 H new ATOM 0 HE1 TYR B 5 1.622 -12.209 5.359 1.00 0.00 H new ATOM 0 HE2 TYR B 5 2.312 -8.005 5.102 1.00 0.00 H new ATOM 0 HH TYR B 5 1.279 -8.958 6.810 1.00 0.00 H new ATOM 82 N GLY B 6 0.695 -9.891 0.825 1.00 0.00 N ATOM 83 CA GLY B 6 -0.224 -8.820 0.565 1.00 0.00 C ATOM 84 C GLY B 6 -1.325 -8.723 1.598 1.00 0.00 C ATOM 85 O GLY B 6 -2.088 -9.664 1.795 1.00 0.00 O ATOM 0 H GLY B 6 0.383 -10.569 1.521 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.323 -7.878 0.536 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.669 -8.961 -0.420 1.00 0.00 H new ATOM 89 N VAL B 7 -1.415 -7.568 2.241 1.00 0.00 N ATOM 90 CA VAL B 7 -2.441 -7.315 3.239 1.00 0.00 C ATOM 91 C VAL B 7 -3.454 -6.326 2.673 1.00 0.00 C ATOM 92 O VAL B 7 -3.082 -5.412 1.938 1.00 0.00 O ATOM 93 CB VAL B 7 -1.836 -6.781 4.559 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.975 -5.551 4.311 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.925 -6.479 5.580 1.00 0.00 C ATOM 0 H VAL B 7 -0.781 -6.784 2.086 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.938 -8.256 3.474 1.00 0.00 H new ATOM 0 HB VAL B 7 -1.197 -7.563 4.968 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -0.563 -5.198 5.257 1.00 0.00 H new ATOM 0 HG12 VAL B 7 -0.160 -5.808 3.634 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.584 -4.765 3.864 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -2.470 -6.105 6.497 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -3.602 -5.725 5.178 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -3.483 -7.390 5.797 1.00 0.00 H new ATOM 105 N ARG B 8 -4.725 -6.522 2.989 1.00 0.00 N ATOM 106 CA ARG B 8 -5.774 -5.643 2.484 1.00 0.00 C ATOM 107 C ARG B 8 -5.635 -4.237 3.046 1.00 0.00 C ATOM 108 O ARG B 8 -5.667 -4.030 4.258 1.00 0.00 O ATOM 109 CB ARG B 8 -7.166 -6.205 2.790 1.00 0.00 C ATOM 110 CG ARG B 8 -7.598 -7.267 1.799 1.00 0.00 C ATOM 111 CD ARG B 8 -9.021 -7.746 2.038 1.00 0.00 C ATOM 112 NE ARG B 8 -9.474 -8.632 0.961 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.988 -9.858 0.732 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.103 -10.405 1.556 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.391 -10.536 -0.334 1.00 0.00 N ATOM 0 H ARG B 8 -5.056 -7.277 3.589 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.658 -5.590 1.401 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -7.170 -6.628 3.795 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.891 -5.391 2.784 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -7.518 -6.869 0.787 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -6.917 -8.116 1.862 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.074 -8.272 2.991 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.689 -6.887 2.110 1.00 0.00 H new ATOM 0 HE ARG B 8 -10.211 -8.290 0.344 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.784 -9.890 2.377 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -7.742 -11.340 1.368 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -10.068 -10.123 -0.975 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -9.024 -11.471 -0.513 1.00 0.00 H new ATOM 129 N LEU B 9 -5.482 -3.280 2.146 1.00 0.00 N ATOM 130 CA LEU B 9 -5.335 -1.883 2.514 1.00 0.00 C ATOM 131 C LEU B 9 -6.346 -1.061 1.734 1.00 0.00 C ATOM 132 O LEU B 9 -6.385 -1.133 0.508 1.00 0.00 O ATOM 133 CB LEU B 9 -3.917 -1.405 2.195 1.00 0.00 C ATOM 134 CG LEU B 9 -2.791 -2.270 2.767 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.447 -1.816 2.226 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.799 -2.224 4.286 1.00 0.00 C ATOM 0 H LEU B 9 -5.456 -3.450 1.141 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.510 -1.764 3.583 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.802 -1.358 1.112 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.800 -0.389 2.573 1.00 0.00 H new ATOM 0 HG LEU B 9 -2.958 -3.301 2.456 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.657 -2.441 2.642 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.444 -1.903 1.139 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.274 -0.777 2.507 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.991 -2.845 4.673 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.658 -1.196 4.620 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.754 -2.598 4.656 1.00 0.00 H new ATOM 148 N CYS B 10 -7.178 -0.301 2.427 1.00 0.00 N ATOM 149 CA CYS B 10 -8.196 0.490 1.751 1.00 0.00 C ATOM 150 C CYS B 10 -8.301 1.902 2.317 1.00 0.00 C ATOM 151 O CYS B 10 -8.152 2.120 3.524 1.00 0.00 O ATOM 152 CB CYS B 10 -9.555 -0.209 1.854 1.00 0.00 C ATOM 153 SG CYS B 10 -9.564 -1.928 1.247 1.00 0.00 S ATOM 0 H CYS B 10 -7.171 -0.214 3.443 1.00 0.00 H new ATOM 0 HA CYS B 10 -7.899 0.575 0.706 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.875 -0.202 2.896 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -10.290 0.366 1.291 1.00 0.00 H new ATOM 158 N GLY B 11 -8.574 2.852 1.426 1.00 0.00 N ATOM 159 CA GLY B 11 -8.729 4.244 1.810 1.00 0.00 C ATOM 160 C GLY B 11 -7.554 4.802 2.585 1.00 0.00 C ATOM 161 O GLY B 11 -6.406 4.724 2.144 1.00 0.00 O ATOM 0 H GLY B 11 -8.692 2.677 0.428 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.877 4.844 0.912 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.631 4.346 2.414 1.00 0.00 H new ATOM 165 N ARG B 12 -7.861 5.375 3.741 1.00 0.00 N ATOM 166 CA ARG B 12 -6.860 5.976 4.612 1.00 0.00 C ATOM 167 C ARG B 12 -5.816 4.946 5.037 1.00 0.00 C ATOM 168 O ARG B 12 -4.628 5.259 5.112 1.00 0.00 O ATOM 169 CB ARG B 12 -7.557 6.583 5.843 1.00 0.00 C ATOM 170 CG ARG B 12 -6.720 7.583 6.643 1.00 0.00 C ATOM 171 CD ARG B 12 -5.619 6.908 7.452 1.00 0.00 C ATOM 172 NE ARG B 12 -6.137 5.853 8.325 1.00 0.00 N ATOM 173 CZ ARG B 12 -6.731 6.059 9.501 1.00 0.00 C ATOM 174 NH1 ARG B 12 -6.853 7.291 9.992 1.00 0.00 N ATOM 175 NH2 ARG B 12 -7.201 5.023 10.183 1.00 0.00 N ATOM 0 H ARG B 12 -8.813 5.436 4.102 1.00 0.00 H new ATOM 0 HA ARG B 12 -6.341 6.764 4.066 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -8.470 7.080 5.515 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -7.856 5.772 6.507 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -6.273 8.306 5.960 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -7.371 8.140 7.316 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -4.880 6.484 6.772 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -5.104 7.656 8.056 1.00 0.00 H new ATOM 0 HE ARG B 12 -6.036 4.888 8.010 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -6.490 8.087 9.468 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -7.309 7.438 10.892 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -7.106 4.080 9.807 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -7.657 5.170 11.084 1.00 0.00 H new ATOM 189 N GLU B 13 -6.260 3.726 5.326 1.00 0.00 N ATOM 190 CA GLU B 13 -5.352 2.671 5.764 1.00 0.00 C ATOM 191 C GLU B 13 -4.356 2.353 4.660 1.00 0.00 C ATOM 192 O GLU B 13 -3.162 2.187 4.906 1.00 0.00 O ATOM 193 CB GLU B 13 -6.121 1.403 6.155 1.00 0.00 C ATOM 194 CG GLU B 13 -7.438 1.662 6.877 1.00 0.00 C ATOM 195 CD GLU B 13 -7.367 2.815 7.863 1.00 0.00 C ATOM 196 OE1 GLU B 13 -6.590 2.741 8.835 1.00 0.00 O ATOM 197 OE2 GLU B 13 -8.073 3.816 7.643 1.00 0.00 O ATOM 0 H GLU B 13 -7.238 3.444 5.265 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.817 3.028 6.644 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.323 0.823 5.254 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.485 0.790 6.794 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -8.213 1.871 6.140 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -7.737 0.758 7.407 1.00 0.00 H new ATOM 204 N PHE B 14 -4.869 2.305 3.439 1.00 0.00 N ATOM 205 CA PHE B 14 -4.060 2.039 2.259 1.00 0.00 C ATOM 206 C PHE B 14 -2.950 3.079 2.133 1.00 0.00 C ATOM 207 O PHE B 14 -1.772 2.741 2.036 1.00 0.00 O ATOM 208 CB PHE B 14 -4.974 2.054 1.025 1.00 0.00 C ATOM 209 CG PHE B 14 -4.280 2.296 -0.286 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.240 1.485 -0.712 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.681 3.348 -1.094 1.00 0.00 C ATOM 212 CE1 PHE B 14 -2.613 1.726 -1.919 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.058 3.590 -2.298 1.00 0.00 C ATOM 214 CZ PHE B 14 -3.024 2.781 -2.711 1.00 0.00 C ATOM 0 H PHE B 14 -5.859 2.450 3.239 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.586 1.061 2.343 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.497 1.099 0.969 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.732 2.825 1.164 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.917 0.659 -0.096 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -5.492 3.986 -0.776 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.802 1.090 -2.243 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.380 4.414 -2.918 1.00 0.00 H new ATOM 0 HZ PHE B 14 -2.534 2.971 -3.654 1.00 0.00 H new ATOM 224 N ILE B 15 -3.343 4.341 2.150 1.00 0.00 N ATOM 225 CA ILE B 15 -2.405 5.447 2.039 1.00 0.00 C ATOM 226 C ILE B 15 -1.437 5.485 3.223 1.00 0.00 C ATOM 227 O ILE B 15 -0.243 5.740 3.053 1.00 0.00 O ATOM 228 CB ILE B 15 -3.167 6.782 1.937 1.00 0.00 C ATOM 229 CG1 ILE B 15 -4.101 6.747 0.725 1.00 0.00 C ATOM 230 CG2 ILE B 15 -2.200 7.954 1.837 1.00 0.00 C ATOM 231 CD1 ILE B 15 -5.050 7.921 0.649 1.00 0.00 C ATOM 0 H ILE B 15 -4.318 4.628 2.241 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.819 5.296 1.132 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.760 6.919 2.841 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -3.500 6.719 -0.184 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -4.681 5.825 0.752 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.763 8.885 1.766 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.566 7.980 2.724 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.578 7.838 0.950 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -5.678 7.824 -0.236 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -5.678 7.939 1.540 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -4.479 8.847 0.589 1.00 0.00 H new ATOM 243 N ARG B 16 -1.951 5.225 4.418 1.00 0.00 N ATOM 244 CA ARG B 16 -1.122 5.232 5.616 1.00 0.00 C ATOM 245 C ARG B 16 -0.062 4.143 5.535 1.00 0.00 C ATOM 246 O ARG B 16 1.089 4.368 5.892 1.00 0.00 O ATOM 247 CB ARG B 16 -1.975 5.036 6.868 1.00 0.00 C ATOM 248 CG ARG B 16 -1.248 5.342 8.174 1.00 0.00 C ATOM 249 CD ARG B 16 -1.087 6.842 8.419 1.00 0.00 C ATOM 250 NE ARG B 16 -0.185 7.490 7.459 1.00 0.00 N ATOM 251 CZ ARG B 16 0.220 8.765 7.550 1.00 0.00 C ATOM 252 NH1 ARG B 16 -0.164 9.523 8.572 1.00 0.00 N ATOM 253 NH2 ARG B 16 1.014 9.276 6.621 1.00 0.00 N ATOM 0 H ARG B 16 -2.934 5.008 4.583 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.629 6.202 5.680 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.856 5.674 6.797 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -2.329 4.005 6.895 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -1.798 4.899 9.004 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -0.264 4.873 8.157 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -2.066 7.319 8.368 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.708 7.000 9.428 1.00 0.00 H new ATOM 0 HE ARG B 16 0.155 6.935 6.673 1.00 0.00 H new ATOM 0 HH11 ARG B 16 -0.771 9.136 9.294 1.00 0.00 H new ATOM 0 HH12 ARG B 16 0.148 10.492 8.634 1.00 0.00 H new ATOM 0 HH21 ARG B 16 1.317 8.700 5.836 1.00 0.00 H new ATOM 0 HH22 ARG B 16 1.322 10.246 6.690 1.00 0.00 H new ATOM 267 N ALA B 17 -0.462 2.971 5.061 1.00 0.00 N ATOM 268 CA ALA B 17 0.450 1.836 4.922 1.00 0.00 C ATOM 269 C ALA B 17 1.587 2.164 3.957 1.00 0.00 C ATOM 270 O ALA B 17 2.733 1.763 4.173 1.00 0.00 O ATOM 271 CB ALA B 17 -0.303 0.604 4.456 1.00 0.00 C ATOM 0 H ALA B 17 -1.418 2.777 4.763 1.00 0.00 H new ATOM 0 HA ALA B 17 0.885 1.629 5.900 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.391 -0.231 4.358 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -1.074 0.352 5.184 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.768 0.805 3.491 1.00 0.00 H new ATOM 277 N VAL B 18 1.271 2.922 2.913 1.00 0.00 N ATOM 278 CA VAL B 18 2.267 3.340 1.935 1.00 0.00 C ATOM 279 C VAL B 18 3.303 4.199 2.637 1.00 0.00 C ATOM 280 O VAL B 18 4.508 4.066 2.420 1.00 0.00 O ATOM 281 CB VAL B 18 1.618 4.141 0.782 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.662 4.627 -0.203 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.568 3.307 0.068 1.00 0.00 C ATOM 0 H VAL B 18 0.328 3.261 2.722 1.00 0.00 H new ATOM 0 HA VAL B 18 2.734 2.455 1.504 1.00 0.00 H new ATOM 0 HB VAL B 18 1.131 5.012 1.219 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.176 5.187 -1.002 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.374 5.273 0.311 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.188 3.772 -0.627 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.126 3.892 -0.739 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.033 2.412 -0.345 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.210 3.018 0.775 1.00 0.00 H new ATOM 293 N ILE B 19 2.809 5.053 3.514 1.00 0.00 N ATOM 294 CA ILE B 19 3.666 5.920 4.298 1.00 0.00 C ATOM 295 C ILE B 19 4.438 5.105 5.322 1.00 0.00 C ATOM 296 O ILE B 19 5.610 5.364 5.569 1.00 0.00 O ATOM 297 CB ILE B 19 2.869 7.025 5.006 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.336 8.025 3.978 1.00 0.00 C ATOM 299 CG2 ILE B 19 3.725 7.722 6.053 1.00 0.00 C ATOM 300 CD1 ILE B 19 3.372 8.475 2.971 1.00 0.00 C ATOM 0 H ILE B 19 1.813 5.164 3.701 1.00 0.00 H new ATOM 0 HA ILE B 19 4.363 6.400 3.611 1.00 0.00 H new ATOM 0 HB ILE B 19 2.021 6.572 5.520 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.498 7.574 3.447 1.00 0.00 H new ATOM 0 HG13 ILE B 19 1.948 8.899 4.502 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.140 8.501 6.542 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.054 6.996 6.796 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.595 8.170 5.572 1.00 0.00 H new ATOM 0 HD11 ILE B 19 2.920 9.182 2.276 1.00 0.00 H new ATOM 0 HD12 ILE B 19 4.200 8.956 3.491 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.743 7.611 2.420 1.00 0.00 H new ATOM 312 N PHE B 20 3.772 4.103 5.890 1.00 0.00 N ATOM 313 CA PHE B 20 4.389 3.211 6.866 1.00 0.00 C ATOM 314 C PHE B 20 5.648 2.605 6.273 1.00 0.00 C ATOM 315 O PHE B 20 6.668 2.473 6.943 1.00 0.00 O ATOM 316 CB PHE B 20 3.419 2.097 7.258 1.00 0.00 C ATOM 317 CG PHE B 20 2.763 2.292 8.592 1.00 0.00 C ATOM 318 CD1 PHE B 20 2.231 3.519 8.953 1.00 0.00 C ATOM 319 CD2 PHE B 20 2.679 1.239 9.486 1.00 0.00 C ATOM 320 CE1 PHE B 20 1.628 3.690 10.184 1.00 0.00 C ATOM 321 CE2 PHE B 20 2.079 1.403 10.715 1.00 0.00 C ATOM 322 CZ PHE B 20 1.551 2.630 11.067 1.00 0.00 C ATOM 0 H PHE B 20 2.796 3.888 5.688 1.00 0.00 H new ATOM 0 HA PHE B 20 4.642 3.785 7.758 1.00 0.00 H new ATOM 0 HB2 PHE B 20 2.646 2.019 6.494 1.00 0.00 H new ATOM 0 HB3 PHE B 20 3.957 1.149 7.266 1.00 0.00 H new ATOM 0 HD1 PHE B 20 2.288 4.350 8.265 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.089 0.277 9.217 1.00 0.00 H new ATOM 0 HE1 PHE B 20 1.217 4.651 10.456 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.021 0.573 11.403 1.00 0.00 H new ATOM 0 HZ PHE B 20 1.079 2.760 12.030 1.00 0.00 H new ATOM 332 N THR B 21 5.554 2.266 4.996 1.00 0.00 N ATOM 333 CA THR B 21 6.664 1.696 4.262 1.00 0.00 C ATOM 334 C THR B 21 7.823 2.698 4.169 1.00 0.00 C ATOM 335 O THR B 21 8.986 2.340 4.342 1.00 0.00 O ATOM 336 CB THR B 21 6.203 1.272 2.852 1.00 0.00 C ATOM 337 OG1 THR B 21 5.191 0.262 2.960 1.00 0.00 O ATOM 338 CG2 THR B 21 7.370 0.748 2.032 1.00 0.00 C ATOM 0 H THR B 21 4.704 2.380 4.443 1.00 0.00 H new ATOM 0 HA THR B 21 7.019 0.814 4.796 1.00 0.00 H new ATOM 0 HB THR B 21 5.795 2.146 2.344 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.371 0.658 3.324 1.00 0.00 H new ATOM 0 HG21 THR B 21 7.018 0.456 1.043 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.124 1.528 1.933 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.806 -0.117 2.532 1.00 0.00 H new ATOM 346 N CYS B 22 7.485 3.958 3.913 1.00 0.00 N ATOM 347 CA CYS B 22 8.481 5.021 3.816 1.00 0.00 C ATOM 348 C CYS B 22 9.012 5.417 5.194 1.00 0.00 C ATOM 349 O CYS B 22 10.166 5.818 5.338 1.00 0.00 O ATOM 350 CB CYS B 22 7.890 6.248 3.113 1.00 0.00 C ATOM 351 SG CYS B 22 8.057 6.218 1.298 1.00 0.00 S ATOM 0 H CYS B 22 6.525 4.269 3.768 1.00 0.00 H new ATOM 0 HA CYS B 22 9.314 4.638 3.227 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.833 6.326 3.369 1.00 0.00 H new ATOM 0 HB3 CYS B 22 8.378 7.144 3.497 1.00 0.00 H new ATOM 356 N GLY B 23 8.156 5.315 6.202 1.00 0.00 N ATOM 357 CA GLY B 23 8.539 5.677 7.550 1.00 0.00 C ATOM 358 C GLY B 23 8.389 7.165 7.805 1.00 0.00 C ATOM 359 O GLY B 23 9.199 7.765 8.506 1.00 0.00 O ATOM 0 H GLY B 23 7.196 4.985 6.107 1.00 0.00 H new ATOM 0 HA2 GLY B 23 7.926 5.124 8.262 1.00 0.00 H new ATOM 0 HA3 GLY B 23 9.574 5.382 7.724 1.00 0.00 H new ATOM 363 N GLY B 24 7.338 7.754 7.235 1.00 0.00 N ATOM 364 CA GLY B 24 7.082 9.177 7.412 1.00 0.00 C ATOM 365 C GLY B 24 8.201 10.041 6.861 1.00 0.00 C ATOM 366 O GLY B 24 8.696 10.938 7.536 1.00 0.00 O ATOM 0 H GLY B 24 6.656 7.269 6.651 1.00 0.00 H new ATOM 0 HA2 GLY B 24 6.147 9.439 6.917 1.00 0.00 H new ATOM 0 HA3 GLY B 24 6.951 9.390 8.473 1.00 0.00 H new ATOM 370 N SER B 25 8.613 9.749 5.635 1.00 0.00 N ATOM 371 CA SER B 25 9.698 10.477 4.985 1.00 0.00 C ATOM 372 C SER B 25 9.275 11.874 4.523 1.00 0.00 C ATOM 373 O SER B 25 10.074 12.593 3.921 1.00 0.00 O ATOM 374 CB SER B 25 10.175 9.685 3.773 1.00 0.00 C ATOM 375 OG SER B 25 10.094 8.294 4.014 1.00 0.00 O ATOM 0 H SER B 25 8.209 9.006 5.065 1.00 0.00 H new ATOM 0 HA SER B 25 10.495 10.596 5.719 1.00 0.00 H new ATOM 0 HB2 SER B 25 9.570 9.943 2.904 1.00 0.00 H new ATOM 0 HB3 SER B 25 11.204 9.958 3.537 1.00 0.00 H new ATOM 0 HG SER B 25 10.404 7.806 3.222 1.00 0.00 H new ATOM 381 N ARG B 26 8.023 12.249 4.776 1.00 0.00 N ATOM 382 CA ARG B 26 7.515 13.556 4.358 1.00 0.00 C ATOM 383 C ARG B 26 6.150 13.848 4.966 1.00 0.00 C ATOM 384 O ARG B 26 5.857 14.987 5.323 1.00 0.00 O ATOM 385 CB ARG B 26 7.442 13.656 2.823 1.00 0.00 C ATOM 386 CG ARG B 26 7.254 12.319 2.116 1.00 0.00 C ATOM 387 CD ARG B 26 7.330 12.469 0.604 1.00 0.00 C ATOM 388 NE ARG B 26 7.618 11.196 -0.065 1.00 0.00 N ATOM 389 CZ ARG B 26 8.792 10.558 0.005 1.00 0.00 C ATOM 390 NH1 ARG B 26 9.812 11.091 0.675 1.00 0.00 N ATOM 391 NH2 ARG B 26 8.949 9.394 -0.611 1.00 0.00 N ATOM 0 H ARG B 26 7.342 11.669 5.267 1.00 0.00 H new ATOM 0 HA ARG B 26 8.217 14.305 4.725 1.00 0.00 H new ATOM 0 HB2 ARG B 26 6.618 14.316 2.552 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.357 14.122 2.457 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.019 11.619 2.452 1.00 0.00 H new ATOM 0 HG3 ARG B 26 6.289 11.893 2.392 1.00 0.00 H new ATOM 0 HD2 ARG B 26 6.386 12.868 0.232 1.00 0.00 H new ATOM 0 HD3 ARG B 26 8.104 13.194 0.351 1.00 0.00 H new ATOM 0 HE ARG B 26 6.876 10.770 -0.619 1.00 0.00 H new ATOM 0 HH11 ARG B 26 9.702 11.992 1.140 1.00 0.00 H new ATOM 0 HH12 ARG B 26 10.704 10.598 0.723 1.00 0.00 H new ATOM 0 HH21 ARG B 26 8.176 8.987 -1.137 1.00 0.00 H new ATOM 0 HH22 ARG B 26 9.843 8.906 -0.559 1.00 0.00 H new ATOM 405 N TRP B 27 5.321 12.821 5.081 1.00 0.00 N ATOM 406 CA TRP B 27 3.989 12.966 5.644 1.00 0.00 C ATOM 407 C TRP B 27 3.468 11.592 6.026 1.00 0.00 C ATOM 408 O TRP B 27 4.176 10.611 5.721 1.00 0.00 O ATOM 409 CB TRP B 27 3.045 13.639 4.636 1.00 0.00 C ATOM 410 CG TRP B 27 2.732 12.799 3.428 1.00 0.00 C ATOM 411 CD1 TRP B 27 3.611 12.360 2.476 1.00 0.00 C ATOM 412 CD2 TRP B 27 1.442 12.318 3.035 1.00 0.00 C ATOM 413 NE1 TRP B 27 2.946 11.622 1.525 1.00 0.00 N ATOM 414 CE2 TRP B 27 1.613 11.586 1.844 1.00 0.00 C ATOM 415 CE3 TRP B 27 0.160 12.431 3.576 1.00 0.00 C ATOM 416 CZ2 TRP B 27 0.551 10.972 1.188 1.00 0.00 C ATOM 417 CZ3 TRP B 27 -0.896 11.822 2.924 1.00 0.00 C ATOM 418 CH2 TRP B 27 -0.694 11.100 1.741 1.00 0.00 C ATOM 419 OXT TRP B 27 2.372 11.498 6.625 1.00 0.00 O ATOM 0 H TRP B 27 5.551 11.871 4.789 1.00 0.00 H new ATOM 0 HA TRP B 27 4.035 13.600 6.530 1.00 0.00 H new ATOM 0 HB2 TRP B 27 2.112 13.891 5.141 1.00 0.00 H new ATOM 0 HB3 TRP B 27 3.492 14.577 4.306 1.00 0.00 H new ATOM 0 HD1 TRP B 27 4.672 12.563 2.472 1.00 0.00 H new ATOM 0 HE1 TRP B 27 3.374 11.175 0.715 1.00 0.00 H new ATOM 0 HE3 TRP B 27 -0.004 12.985 4.489 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 0.704 10.415 0.276 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 -1.892 11.904 3.333 1.00 0.00 H new ATOM 0 HH2 TRP B 27 -1.539 10.634 1.255 1.00 0.00 H new TER 430 TRP B 27 HETATM 431 N PCA A 4 -5.313 0.372 -9.969 1.00 0.00 N HETATM 432 CA PCA A 4 -5.449 -0.828 -10.791 1.00 0.00 C HETATM 433 CB PCA A 4 -4.422 -0.613 -11.890 1.00 0.00 C HETATM 434 CG PCA A 4 -3.717 0.692 -11.578 1.00 0.00 C HETATM 435 CD PCA A 4 -4.353 1.221 -10.312 1.00 0.00 C HETATM 436 OE PCA A 4 -4.016 2.241 -9.719 1.00 0.00 O HETATM 437 C PCA A 4 -5.132 -2.078 -9.988 1.00 0.00 C HETATM 438 O PCA A 4 -5.986 -2.926 -9.757 1.00 0.00 O HETATM 0 HA PCA A 4 -6.460 -0.973 -11.172 1.00 0.00 H new HETATM 0 HB2 PCA A 4 -3.711 -1.439 -11.922 1.00 0.00 H new HETATM 0 HB3 PCA A 4 -4.904 -0.569 -12.867 1.00 0.00 H new HETATM 0 HG2 PCA A 4 -2.647 0.534 -11.440 1.00 0.00 H new HETATM 0 HG3 PCA A 4 -3.831 1.402 -12.397 1.00 0.00 H new ATOM 445 N ASP A 5 -3.894 -2.159 -9.547 1.00 0.00 N ATOM 446 CA ASP A 5 -3.430 -3.279 -8.742 1.00 0.00 C ATOM 447 C ASP A 5 -2.919 -2.767 -7.408 1.00 0.00 C ATOM 448 O ASP A 5 -3.437 -3.118 -6.353 1.00 0.00 O ATOM 449 CB ASP A 5 -2.323 -4.043 -9.468 1.00 0.00 C ATOM 450 CG ASP A 5 -1.551 -4.969 -8.542 1.00 0.00 C ATOM 451 OD1 ASP A 5 -2.162 -5.886 -7.968 1.00 0.00 O ATOM 452 OD2 ASP A 5 -0.329 -4.764 -8.376 1.00 0.00 O ATOM 0 H ASP A 5 -3.180 -1.455 -9.733 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.264 -3.961 -8.575 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.760 -4.626 -10.278 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.633 -3.332 -9.923 1.00 0.00 H new ATOM 457 N LEU A 6 -1.910 -1.913 -7.475 1.00 0.00 N ATOM 458 CA LEU A 6 -1.319 -1.326 -6.285 1.00 0.00 C ATOM 459 C LEU A 6 -2.343 -0.462 -5.550 1.00 0.00 C ATOM 460 O LEU A 6 -2.358 -0.392 -4.327 1.00 0.00 O ATOM 461 CB LEU A 6 -0.086 -0.509 -6.679 1.00 0.00 C ATOM 462 CG LEU A 6 0.759 0.015 -5.520 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.995 -1.072 -4.488 1.00 0.00 C ATOM 464 CD2 LEU A 6 2.088 0.530 -6.038 1.00 0.00 C ATOM 0 H LEU A 6 -1.481 -1.610 -8.349 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.009 -2.119 -5.605 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.547 -1.126 -7.316 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.412 0.340 -7.280 1.00 0.00 H new ATOM 0 HG LEU A 6 0.216 0.831 -5.043 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.599 -0.674 -3.672 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.038 -1.416 -4.096 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.518 -1.908 -4.953 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.684 0.902 -5.205 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.623 -0.279 -6.534 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.913 1.338 -6.748 1.00 0.00 H new ATOM 476 N GLN A 7 -3.203 0.189 -6.306 1.00 0.00 N ATOM 477 CA GLN A 7 -4.233 1.030 -5.720 1.00 0.00 C ATOM 478 C GLN A 7 -5.523 0.239 -5.499 1.00 0.00 C ATOM 479 O GLN A 7 -6.164 0.336 -4.454 1.00 0.00 O ATOM 480 CB GLN A 7 -4.514 2.219 -6.635 1.00 0.00 C ATOM 481 CG GLN A 7 -5.480 3.233 -6.045 1.00 0.00 C ATOM 482 CD GLN A 7 -5.808 4.372 -6.997 1.00 0.00 C ATOM 483 OE1 GLN A 7 -5.284 4.314 -8.213 1.00 0.00 O flip ATOM 484 NE2 GLN A 7 -6.535 5.296 -6.643 1.00 0.00 N flip ATOM 0 H GLN A 7 -3.212 0.154 -7.325 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.874 1.387 -4.754 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -3.573 2.719 -6.865 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.919 1.852 -7.578 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.403 2.725 -5.764 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.052 3.644 -5.131 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.921 5.308 -5.699 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.753 6.051 -7.293 1.00 0.00 H new ATOM 493 N THR A 8 -5.917 -0.498 -6.526 1.00 0.00 N ATOM 494 CA THR A 8 -7.158 -1.263 -6.511 1.00 0.00 C ATOM 495 C THR A 8 -7.044 -2.660 -5.878 1.00 0.00 C ATOM 496 O THR A 8 -7.623 -2.905 -4.818 1.00 0.00 O ATOM 497 CB THR A 8 -7.676 -1.384 -7.952 1.00 0.00 C ATOM 498 OG1 THR A 8 -7.777 -0.076 -8.533 1.00 0.00 O ATOM 499 CG2 THR A 8 -9.022 -2.079 -8.015 1.00 0.00 C ATOM 0 H THR A 8 -5.387 -0.584 -7.393 1.00 0.00 H new ATOM 0 HA THR A 8 -7.854 -0.716 -5.876 1.00 0.00 H new ATOM 0 HB THR A 8 -6.967 -1.992 -8.514 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.924 0.163 -8.951 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.350 -2.143 -9.052 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.933 -3.083 -7.600 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.752 -1.511 -7.438 1.00 0.00 H new ATOM 507 N LEU A 9 -6.335 -3.577 -6.544 1.00 0.00 N ATOM 508 CA LEU A 9 -6.188 -4.966 -6.067 1.00 0.00 C ATOM 509 C LEU A 9 -5.711 -5.058 -4.621 1.00 0.00 C ATOM 510 O LEU A 9 -6.067 -5.994 -3.901 1.00 0.00 O ATOM 511 CB LEU A 9 -5.246 -5.758 -6.976 1.00 0.00 C ATOM 512 CG LEU A 9 -5.932 -6.690 -7.982 1.00 0.00 C ATOM 513 CD1 LEU A 9 -6.735 -7.759 -7.258 1.00 0.00 C ATOM 514 CD2 LEU A 9 -6.826 -5.903 -8.928 1.00 0.00 C ATOM 0 H LEU A 9 -5.849 -3.386 -7.420 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.186 -5.403 -6.104 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.622 -5.054 -7.526 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.580 -6.353 -6.351 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.158 -7.179 -8.573 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.215 -8.411 -7.988 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.070 -8.349 -6.627 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.497 -7.285 -6.639 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.301 -6.586 -9.632 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.592 -5.381 -8.355 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.226 -5.177 -9.476 1.00 0.00 H new ATOM 526 N CYS A 10 -4.914 -4.098 -4.207 1.00 0.00 N ATOM 527 CA CYS A 10 -4.389 -4.064 -2.850 1.00 0.00 C ATOM 528 C CYS A 10 -5.516 -4.004 -1.820 1.00 0.00 C ATOM 529 O CYS A 10 -5.419 -4.590 -0.741 1.00 0.00 O ATOM 530 CB CYS A 10 -3.440 -2.886 -2.687 1.00 0.00 C ATOM 531 SG CYS A 10 -1.847 -3.127 -3.536 1.00 0.00 S ATOM 0 H CYS A 10 -4.610 -3.321 -4.794 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.835 -4.986 -2.674 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.918 -1.986 -3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.257 -2.719 -1.626 1.00 0.00 H new ATOM 536 N CYS A 11 -6.591 -3.320 -2.171 1.00 0.00 N ATOM 537 CA CYS A 11 -7.747 -3.213 -1.297 1.00 0.00 C ATOM 538 C CYS A 11 -8.624 -4.450 -1.459 1.00 0.00 C ATOM 539 O CYS A 11 -9.224 -4.941 -0.505 1.00 0.00 O ATOM 540 CB CYS A 11 -8.542 -1.943 -1.624 1.00 0.00 C ATOM 541 SG CYS A 11 -10.106 -1.761 -0.702 1.00 0.00 S ATOM 0 H CYS A 11 -6.688 -2.828 -3.059 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.412 -3.149 -0.262 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.914 -1.076 -1.421 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.763 -1.934 -2.691 1.00 0.00 H new ATOM 546 N THR A 12 -8.687 -4.941 -2.691 1.00 0.00 N ATOM 547 CA THR A 12 -9.489 -6.107 -3.023 1.00 0.00 C ATOM 548 C THR A 12 -8.992 -7.381 -2.336 1.00 0.00 C ATOM 549 O THR A 12 -9.802 -8.170 -1.844 1.00 0.00 O ATOM 550 CB THR A 12 -9.498 -6.340 -4.541 1.00 0.00 C ATOM 551 OG1 THR A 12 -9.640 -5.086 -5.220 1.00 0.00 O ATOM 552 CG2 THR A 12 -10.633 -7.269 -4.944 1.00 0.00 C ATOM 0 H THR A 12 -8.185 -4.542 -3.484 1.00 0.00 H new ATOM 0 HA THR A 12 -10.496 -5.896 -2.663 1.00 0.00 H new ATOM 0 HB THR A 12 -8.554 -6.808 -4.822 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.644 -5.237 -6.188 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.616 -7.417 -6.024 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.512 -8.230 -4.444 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.586 -6.827 -4.653 1.00 0.00 H new ATOM 560 N ASP A 13 -7.676 -7.606 -2.323 1.00 0.00 N ATOM 561 CA ASP A 13 -7.143 -8.822 -1.712 1.00 0.00 C ATOM 562 C ASP A 13 -5.887 -8.585 -0.871 1.00 0.00 C ATOM 563 O ASP A 13 -5.798 -9.082 0.250 1.00 0.00 O ATOM 564 CB ASP A 13 -6.853 -9.878 -2.779 1.00 0.00 C ATOM 565 CG ASP A 13 -6.439 -11.208 -2.170 1.00 0.00 C ATOM 566 OD1 ASP A 13 -7.245 -11.796 -1.414 1.00 0.00 O ATOM 567 OD2 ASP A 13 -5.310 -11.662 -2.452 1.00 0.00 O ATOM 0 H ASP A 13 -6.976 -6.978 -2.719 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.918 -9.177 -1.033 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.740 -10.023 -3.396 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -6.062 -9.519 -3.438 1.00 0.00 H new ATOM 572 N GLY A 14 -4.908 -7.854 -1.385 1.00 0.00 N ATOM 573 CA GLY A 14 -3.711 -7.643 -0.597 1.00 0.00 C ATOM 574 C GLY A 14 -2.665 -6.778 -1.265 1.00 0.00 C ATOM 575 O GLY A 14 -2.633 -6.654 -2.488 1.00 0.00 O ATOM 0 H GLY A 14 -4.917 -7.415 -2.306 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.992 -7.185 0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.269 -8.612 -0.364 1.00 0.00 H new ATOM 579 N CYS A 15 -1.811 -6.178 -0.441 1.00 0.00 N ATOM 580 CA CYS A 15 -0.749 -5.307 -0.917 1.00 0.00 C ATOM 581 C CYS A 15 0.543 -5.547 -0.151 1.00 0.00 C ATOM 582 O CYS A 15 0.525 -5.758 1.062 1.00 0.00 O ATOM 583 CB CYS A 15 -1.154 -3.851 -0.746 1.00 0.00 C ATOM 584 SG CYS A 15 -0.519 -2.775 -2.056 1.00 0.00 S ATOM 0 H CYS A 15 -1.838 -6.284 0.573 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.584 -5.531 -1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.242 -3.783 -0.725 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.793 -3.491 0.218 1.00 0.00 H new ATOM 589 N SER A 16 1.659 -5.493 -0.861 1.00 0.00 N ATOM 590 CA SER A 16 2.960 -5.676 -0.251 1.00 0.00 C ATOM 591 C SER A 16 3.594 -4.319 0.013 1.00 0.00 C ATOM 592 O SER A 16 3.371 -3.364 -0.733 1.00 0.00 O ATOM 593 CB SER A 16 3.869 -6.524 -1.140 1.00 0.00 C ATOM 594 OG SER A 16 5.149 -6.696 -0.554 1.00 0.00 O ATOM 0 H SER A 16 1.686 -5.323 -1.866 1.00 0.00 H new ATOM 0 HA SER A 16 2.831 -6.204 0.694 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.410 -7.498 -1.309 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.974 -6.048 -2.115 1.00 0.00 H new ATOM 0 HG SER A 16 5.318 -7.651 -0.412 1.00 0.00 H new ATOM 600 N MET A 17 4.375 -4.240 1.076 1.00 0.00 N ATOM 601 CA MET A 17 5.040 -2.996 1.453 1.00 0.00 C ATOM 602 C MET A 17 6.027 -2.548 0.378 1.00 0.00 C ATOM 603 O MET A 17 6.164 -1.356 0.111 1.00 0.00 O ATOM 604 CB MET A 17 5.752 -3.147 2.802 1.00 0.00 C ATOM 605 CG MET A 17 4.810 -3.456 3.955 1.00 0.00 C ATOM 606 SD MET A 17 5.669 -3.637 5.530 1.00 0.00 S ATOM 607 CE MET A 17 6.724 -5.043 5.190 1.00 0.00 C ATOM 0 H MET A 17 4.568 -5.024 1.699 1.00 0.00 H new ATOM 0 HA MET A 17 4.273 -2.227 1.549 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.493 -3.943 2.726 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.294 -2.227 3.023 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.072 -2.659 4.039 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.264 -4.374 3.736 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.042 -5.495 6.130 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.173 -5.778 4.603 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.600 -4.714 4.631 1.00 0.00 H new ATOM 617 N THR A 18 6.706 -3.507 -0.249 1.00 0.00 N ATOM 618 CA THR A 18 7.670 -3.191 -1.298 1.00 0.00 C ATOM 619 C THR A 18 6.984 -2.489 -2.473 1.00 0.00 C ATOM 620 O THR A 18 7.555 -1.592 -3.091 1.00 0.00 O ATOM 621 CB THR A 18 8.423 -4.451 -1.789 1.00 0.00 C ATOM 622 OG1 THR A 18 9.466 -4.083 -2.699 1.00 0.00 O ATOM 623 CG2 THR A 18 7.488 -5.442 -2.468 1.00 0.00 C ATOM 0 H THR A 18 6.607 -4.502 -0.050 1.00 0.00 H new ATOM 0 HA THR A 18 8.406 -2.514 -0.865 1.00 0.00 H new ATOM 0 HB THR A 18 8.851 -4.934 -0.911 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.936 -4.888 -3.001 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.057 -6.312 -2.798 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.718 -5.757 -1.764 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.019 -4.968 -3.330 1.00 0.00 H new ATOM 631 N ASP A 19 5.751 -2.891 -2.759 1.00 0.00 N ATOM 632 CA ASP A 19 4.979 -2.292 -3.839 1.00 0.00 C ATOM 633 C ASP A 19 4.588 -0.867 -3.467 1.00 0.00 C ATOM 634 O ASP A 19 4.671 0.048 -4.285 1.00 0.00 O ATOM 635 CB ASP A 19 3.712 -3.102 -4.129 1.00 0.00 C ATOM 636 CG ASP A 19 3.982 -4.438 -4.790 1.00 0.00 C ATOM 637 OD1 ASP A 19 4.554 -5.332 -4.135 1.00 0.00 O ATOM 638 OD2 ASP A 19 3.590 -4.608 -5.965 1.00 0.00 O ATOM 0 H ASP A 19 5.264 -3.632 -2.255 1.00 0.00 H new ATOM 0 HA ASP A 19 5.601 -2.286 -4.734 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.177 -3.270 -3.194 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.055 -2.515 -4.771 1.00 0.00 H new ATOM 643 N LEU A 20 4.159 -0.702 -2.219 1.00 0.00 N ATOM 644 CA LEU A 20 3.735 0.593 -1.690 1.00 0.00 C ATOM 645 C LEU A 20 4.809 1.662 -1.878 1.00 0.00 C ATOM 646 O LEU A 20 4.499 2.839 -2.064 1.00 0.00 O ATOM 647 CB LEU A 20 3.394 0.465 -0.204 1.00 0.00 C ATOM 648 CG LEU A 20 2.277 -0.528 0.123 1.00 0.00 C ATOM 649 CD1 LEU A 20 2.100 -0.654 1.627 1.00 0.00 C ATOM 650 CD2 LEU A 20 0.974 -0.103 -0.532 1.00 0.00 C ATOM 0 H LEU A 20 4.095 -1.464 -1.544 1.00 0.00 H new ATOM 0 HA LEU A 20 2.851 0.902 -2.248 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.293 0.166 0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.108 1.447 0.173 1.00 0.00 H new ATOM 0 HG LEU A 20 2.558 -1.503 -0.274 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.301 -1.364 1.841 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.029 -1.007 2.074 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.842 0.319 2.046 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.192 -0.822 -0.287 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.687 0.883 -0.166 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.106 -0.064 -1.613 1.00 0.00 H new ATOM 662 N SER A 21 6.068 1.240 -1.825 1.00 0.00 N ATOM 663 CA SER A 21 7.203 2.145 -1.985 1.00 0.00 C ATOM 664 C SER A 21 7.092 2.971 -3.272 1.00 0.00 C ATOM 665 O SER A 21 7.527 4.121 -3.317 1.00 0.00 O ATOM 666 CB SER A 21 8.504 1.344 -1.992 1.00 0.00 C ATOM 667 OG SER A 21 8.568 0.470 -0.878 1.00 0.00 O ATOM 0 H SER A 21 6.331 0.267 -1.671 1.00 0.00 H new ATOM 0 HA SER A 21 7.201 2.838 -1.144 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.576 0.769 -2.915 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.355 2.025 -1.974 1.00 0.00 H new ATOM 0 HG SER A 21 9.409 -0.033 -0.905 1.00 0.00 H new ATOM 673 N ALA A 22 6.513 2.373 -4.312 1.00 0.00 N ATOM 674 CA ALA A 22 6.351 3.045 -5.597 1.00 0.00 C ATOM 675 C ALA A 22 5.398 4.239 -5.503 1.00 0.00 C ATOM 676 O ALA A 22 5.655 5.288 -6.088 1.00 0.00 O ATOM 677 CB ALA A 22 5.857 2.060 -6.646 1.00 0.00 C ATOM 0 H ALA A 22 6.148 1.421 -4.288 1.00 0.00 H new ATOM 0 HA ALA A 22 7.328 3.428 -5.892 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.740 2.573 -7.600 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.580 1.252 -6.755 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.897 1.649 -6.335 1.00 0.00 H new ATOM 683 N LEU A 23 4.300 4.072 -4.771 1.00 0.00 N ATOM 684 CA LEU A 23 3.318 5.144 -4.615 1.00 0.00 C ATOM 685 C LEU A 23 3.875 6.278 -3.761 1.00 0.00 C ATOM 686 O LEU A 23 3.640 7.452 -4.040 1.00 0.00 O ATOM 687 CB LEU A 23 2.023 4.612 -3.994 1.00 0.00 C ATOM 688 CG LEU A 23 1.230 3.633 -4.865 1.00 0.00 C ATOM 689 CD1 LEU A 23 0.018 3.115 -4.109 1.00 0.00 C ATOM 690 CD2 LEU A 23 0.794 4.293 -6.168 1.00 0.00 C ATOM 0 H LEU A 23 4.067 3.210 -4.278 1.00 0.00 H new ATOM 0 HA LEU A 23 3.097 5.534 -5.609 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.267 4.119 -3.053 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.381 5.459 -3.753 1.00 0.00 H new ATOM 0 HG LEU A 23 1.880 2.793 -5.108 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.535 2.420 -4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.345 2.601 -3.205 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.626 3.951 -3.838 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.233 3.577 -6.769 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.163 5.154 -5.947 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.674 4.621 -6.722 1.00 0.00 H new ATOM 702 N CYS A 24 4.617 5.919 -2.723 1.00 0.00 N ATOM 703 CA CYS A 24 5.212 6.908 -1.833 1.00 0.00 C ATOM 704 C CYS A 24 6.405 7.587 -2.503 1.00 0.00 C ATOM 705 O CYS A 24 6.809 8.687 -2.118 1.00 0.00 O ATOM 706 CB CYS A 24 5.638 6.250 -0.516 1.00 0.00 C ATOM 707 SG CYS A 24 6.515 7.359 0.636 1.00 0.00 S ATOM 0 H CYS A 24 4.822 4.951 -2.476 1.00 0.00 H new ATOM 0 HA CYS A 24 4.464 7.670 -1.615 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.752 5.857 -0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.281 5.399 -0.741 1.00 0.00 H new HETATM 712 N NH2 A 25 6.965 6.936 -3.514 1.00 0.00 N TER 715 NH2 A 25