USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 378 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 17 LYS NZ :NH3+ 143:sc= 0.831 (180deg=-0.817) USER MOD Set 1.2: A 21 SER OG : rot -91:sc= -2.17! USER MOD Single : A 1 ASP N :NH3+ -164:sc= 0.866 (180deg=0.739) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -82:sc= 0.763 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 83:sc= 0.938 USER MOD Single : A 18 SER OG : rot 92:sc= 1.42 USER MOD Single : A 22 SER OG : rot 77:sc= 1.27 USER MOD Single : B 1 ARG N :NH3+ 137:sc= 0.0388 (180deg=0) USER MOD Single : B 5 TYR OH : rot -4:sc= 0.817 USER MOD Single : B 21 THR OG1 : rot -79:sc= 0.611 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 5.158 -13.541 7.041 1.00 0.00 N ATOM 2 CA ARG B 1 4.811 -12.363 6.208 1.00 0.00 C ATOM 3 C ARG B 1 6.053 -11.835 5.511 1.00 0.00 C ATOM 4 O ARG B 1 7.134 -11.842 6.090 1.00 0.00 O ATOM 5 CB ARG B 1 4.199 -11.279 7.108 1.00 0.00 C ATOM 6 CG ARG B 1 3.943 -9.960 6.391 1.00 0.00 C ATOM 7 CD ARG B 1 3.324 -8.923 7.315 1.00 0.00 C ATOM 8 NE ARG B 1 3.246 -7.607 6.681 1.00 0.00 N ATOM 9 CZ ARG B 1 2.653 -6.544 7.230 1.00 0.00 C ATOM 10 NH1 ARG B 1 2.054 -6.644 8.412 1.00 0.00 N ATOM 11 NH2 ARG B 1 2.656 -5.381 6.592 1.00 0.00 N ATOM 0 H1 ARG B 1 4.674 -13.471 7.959 1.00 0.00 H new ATOM 0 H2 ARG B 1 4.857 -14.410 6.556 1.00 0.00 H new ATOM 0 H3 ARG B 1 6.187 -13.568 7.193 1.00 0.00 H new ATOM 0 HA ARG B 1 4.087 -12.650 5.445 1.00 0.00 H new ATOM 0 HB2 ARG B 1 3.259 -11.648 7.518 1.00 0.00 H new ATOM 0 HB3 ARG B 1 4.866 -11.100 7.951 1.00 0.00 H new ATOM 0 HG2 ARG B 1 4.882 -9.576 5.991 1.00 0.00 H new ATOM 0 HG3 ARG B 1 3.281 -10.131 5.542 1.00 0.00 H new ATOM 0 HD2 ARG B 1 2.324 -9.246 7.606 1.00 0.00 H new ATOM 0 HD3 ARG B 1 3.914 -8.852 8.229 1.00 0.00 H new ATOM 0 HE ARG B 1 3.672 -7.494 5.761 1.00 0.00 H new ATOM 0 HH11 ARG B 1 2.045 -7.537 8.905 1.00 0.00 H new ATOM 0 HH12 ARG B 1 1.603 -5.828 8.826 1.00 0.00 H new ATOM 0 HH21 ARG B 1 3.111 -5.299 5.683 1.00 0.00 H new ATOM 0 HH22 ARG B 1 2.203 -4.568 7.011 1.00 0.00 H new ATOM 27 N ALA B 2 5.891 -11.384 4.276 1.00 0.00 N ATOM 28 CA ALA B 2 7.000 -10.846 3.505 1.00 0.00 C ATOM 29 C ALA B 2 6.644 -9.459 2.987 1.00 0.00 C ATOM 30 O ALA B 2 5.861 -8.741 3.615 1.00 0.00 O ATOM 31 CB ALA B 2 7.348 -11.784 2.357 1.00 0.00 C ATOM 0 H ALA B 2 4.997 -11.380 3.785 1.00 0.00 H new ATOM 0 HA ALA B 2 7.876 -10.760 4.148 1.00 0.00 H new ATOM 0 HB1 ALA B 2 8.180 -11.369 1.788 1.00 0.00 H new ATOM 0 HB2 ALA B 2 7.631 -12.758 2.756 1.00 0.00 H new ATOM 0 HB3 ALA B 2 6.482 -11.897 1.704 1.00 0.00 H new ATOM 37 N ALA B 3 7.207 -9.093 1.844 1.00 0.00 N ATOM 38 CA ALA B 3 6.942 -7.798 1.236 1.00 0.00 C ATOM 39 C ALA B 3 5.485 -7.697 0.791 1.00 0.00 C ATOM 40 O ALA B 3 4.951 -8.620 0.175 1.00 0.00 O ATOM 41 CB ALA B 3 7.874 -7.569 0.055 1.00 0.00 C ATOM 0 H ALA B 3 7.854 -9.679 1.317 1.00 0.00 H new ATOM 0 HA ALA B 3 7.125 -7.025 1.982 1.00 0.00 H new ATOM 0 HB1 ALA B 3 7.665 -6.596 -0.390 1.00 0.00 H new ATOM 0 HB2 ALA B 3 8.909 -7.596 0.397 1.00 0.00 H new ATOM 0 HB3 ALA B 3 7.717 -8.350 -0.689 1.00 0.00 H new ATOM 47 N PRO B 4 4.820 -6.574 1.105 1.00 0.00 N ATOM 48 CA PRO B 4 3.414 -6.347 0.742 1.00 0.00 C ATOM 49 C PRO B 4 3.235 -6.031 -0.743 1.00 0.00 C ATOM 50 O PRO B 4 2.623 -5.030 -1.112 1.00 0.00 O ATOM 51 CB PRO B 4 3.025 -5.142 1.600 1.00 0.00 C ATOM 52 CG PRO B 4 4.298 -4.397 1.801 1.00 0.00 C ATOM 53 CD PRO B 4 5.389 -5.431 1.846 1.00 0.00 C ATOM 0 HA PRO B 4 2.799 -7.230 0.914 1.00 0.00 H new ATOM 0 HB2 PRO B 4 2.279 -4.524 1.100 1.00 0.00 H new ATOM 0 HB3 PRO B 4 2.595 -5.455 2.551 1.00 0.00 H new ATOM 0 HG2 PRO B 4 4.466 -3.689 0.990 1.00 0.00 H new ATOM 0 HG3 PRO B 4 4.270 -3.821 2.726 1.00 0.00 H new ATOM 0 HD2 PRO B 4 6.305 -5.067 1.379 1.00 0.00 H new ATOM 0 HD3 PRO B 4 5.640 -5.704 2.871 1.00 0.00 H new ATOM 61 N TYR B 5 3.788 -6.885 -1.591 1.00 0.00 N ATOM 62 CA TYR B 5 3.707 -6.701 -3.035 1.00 0.00 C ATOM 63 C TYR B 5 2.608 -7.560 -3.647 1.00 0.00 C ATOM 64 O TYR B 5 2.592 -7.799 -4.855 1.00 0.00 O ATOM 65 CB TYR B 5 5.060 -7.033 -3.674 1.00 0.00 C ATOM 66 CG TYR B 5 6.097 -5.939 -3.522 1.00 0.00 C ATOM 67 CD1 TYR B 5 5.851 -4.822 -2.735 1.00 0.00 C ATOM 68 CD2 TYR B 5 7.319 -6.021 -4.175 1.00 0.00 C ATOM 69 CE1 TYR B 5 6.787 -3.817 -2.604 1.00 0.00 C ATOM 70 CE2 TYR B 5 8.265 -5.022 -4.047 1.00 0.00 C ATOM 71 CZ TYR B 5 7.994 -3.921 -3.262 1.00 0.00 C ATOM 72 OH TYR B 5 8.930 -2.919 -3.146 1.00 0.00 O ATOM 0 H TYR B 5 4.301 -7.718 -1.303 1.00 0.00 H new ATOM 0 HA TYR B 5 3.458 -5.658 -3.232 1.00 0.00 H new ATOM 0 HB2 TYR B 5 5.446 -7.950 -3.228 1.00 0.00 H new ATOM 0 HB3 TYR B 5 4.910 -7.233 -4.735 1.00 0.00 H new ATOM 0 HD1 TYR B 5 4.908 -4.738 -2.215 1.00 0.00 H new ATOM 0 HD2 TYR B 5 7.534 -6.880 -4.793 1.00 0.00 H new ATOM 0 HE1 TYR B 5 6.576 -2.954 -1.990 1.00 0.00 H new ATOM 0 HE2 TYR B 5 9.212 -5.103 -4.559 1.00 0.00 H new ATOM 0 HH TYR B 5 8.557 -2.183 -2.618 1.00 0.00 H new ATOM 82 N GLY B 6 1.695 -8.009 -2.806 1.00 0.00 N ATOM 83 CA GLY B 6 0.597 -8.838 -3.262 1.00 0.00 C ATOM 84 C GLY B 6 -0.052 -9.572 -2.114 1.00 0.00 C ATOM 85 O GLY B 6 -0.084 -10.800 -2.094 1.00 0.00 O ATOM 0 H GLY B 6 1.693 -7.813 -1.805 1.00 0.00 H new ATOM 0 HA2 GLY B 6 -0.145 -8.218 -3.765 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.962 -9.557 -3.996 1.00 0.00 H new ATOM 89 N VAL B 7 -0.559 -8.817 -1.145 1.00 0.00 N ATOM 90 CA VAL B 7 -1.201 -9.404 0.032 1.00 0.00 C ATOM 91 C VAL B 7 -2.304 -8.491 0.548 1.00 0.00 C ATOM 92 O VAL B 7 -2.666 -7.519 -0.108 1.00 0.00 O ATOM 93 CB VAL B 7 -0.190 -9.650 1.185 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.762 -10.791 0.860 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.587 -8.380 1.503 1.00 0.00 C ATOM 0 H VAL B 7 -0.539 -7.797 -1.149 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.616 -10.362 -0.283 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.763 -9.936 2.067 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.455 -10.934 1.689 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.192 -11.706 0.701 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.322 -10.551 -0.044 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.289 -8.576 2.313 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.136 -8.058 0.618 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.106 -7.595 1.806 1.00 0.00 H new ATOM 105 N ARG B 8 -2.821 -8.800 1.731 1.00 0.00 N ATOM 106 CA ARG B 8 -3.865 -7.998 2.336 1.00 0.00 C ATOM 107 C ARG B 8 -3.243 -6.863 3.132 1.00 0.00 C ATOM 108 O ARG B 8 -2.373 -7.078 3.975 1.00 0.00 O ATOM 109 CB ARG B 8 -4.741 -8.850 3.253 1.00 0.00 C ATOM 110 CG ARG B 8 -5.280 -10.105 2.586 1.00 0.00 C ATOM 111 CD ARG B 8 -6.165 -10.911 3.523 1.00 0.00 C ATOM 112 NE ARG B 8 -7.333 -10.154 3.969 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.301 -10.652 4.738 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.260 -11.922 5.131 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.313 -9.878 5.105 1.00 0.00 N ATOM 0 H ARG B 8 -2.530 -9.603 2.288 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.490 -7.589 1.542 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -4.163 -9.135 4.132 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.578 -8.247 3.605 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -5.849 -9.828 1.698 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -4.448 -10.724 2.251 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.494 -11.819 3.017 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.583 -11.222 4.391 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.412 -9.181 3.672 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.485 -12.520 4.844 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.003 -12.298 5.719 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.349 -8.906 4.799 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.056 -10.255 5.693 1.00 0.00 H new ATOM 129 N LEU B 9 -3.699 -5.663 2.854 1.00 0.00 N ATOM 130 CA LEU B 9 -3.205 -4.464 3.534 1.00 0.00 C ATOM 131 C LEU B 9 -4.353 -3.714 4.200 1.00 0.00 C ATOM 132 O LEU B 9 -5.246 -3.207 3.526 1.00 0.00 O ATOM 133 CB LEU B 9 -2.484 -3.525 2.552 1.00 0.00 C ATOM 134 CG LEU B 9 -1.114 -3.990 2.042 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.293 -4.611 3.161 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.263 -4.955 0.877 1.00 0.00 C ATOM 0 H LEU B 9 -4.419 -5.480 2.155 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.495 -4.788 4.295 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.133 -3.368 1.691 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.357 -2.557 3.036 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.578 -3.111 1.683 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.673 -4.931 2.769 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.139 -3.875 3.950 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.824 -5.472 3.567 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.276 -5.268 0.536 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.830 -5.829 1.198 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.790 -4.461 0.060 1.00 0.00 H new ATOM 148 N CYS B 10 -4.328 -3.646 5.523 1.00 0.00 N ATOM 149 CA CYS B 10 -5.376 -2.960 6.268 1.00 0.00 C ATOM 150 C CYS B 10 -4.875 -1.660 6.893 1.00 0.00 C ATOM 151 O CYS B 10 -3.966 -1.672 7.725 1.00 0.00 O ATOM 152 CB CYS B 10 -5.920 -3.872 7.370 1.00 0.00 C ATOM 153 SG CYS B 10 -6.580 -5.459 6.769 1.00 0.00 S ATOM 0 H CYS B 10 -3.596 -4.056 6.103 1.00 0.00 H new ATOM 0 HA CYS B 10 -6.168 -2.714 5.560 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -5.124 -4.071 8.087 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.708 -3.344 7.907 1.00 0.00 H new ATOM 158 N GLY B 11 -5.500 -0.550 6.502 1.00 0.00 N ATOM 159 CA GLY B 11 -5.157 0.765 7.039 1.00 0.00 C ATOM 160 C GLY B 11 -3.672 1.084 7.021 1.00 0.00 C ATOM 161 O GLY B 11 -3.105 1.408 5.980 1.00 0.00 O ATOM 0 H GLY B 11 -6.251 -0.536 5.811 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.686 1.527 6.467 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.517 0.830 8.066 1.00 0.00 H new ATOM 165 N ARG B 12 -3.052 1.002 8.194 1.00 0.00 N ATOM 166 CA ARG B 12 -1.630 1.289 8.356 1.00 0.00 C ATOM 167 C ARG B 12 -0.769 0.413 7.445 1.00 0.00 C ATOM 168 O ARG B 12 0.288 0.848 6.974 1.00 0.00 O ATOM 169 CB ARG B 12 -1.214 1.082 9.816 1.00 0.00 C ATOM 170 CG ARG B 12 0.277 1.279 10.058 1.00 0.00 C ATOM 171 CD ARG B 12 0.698 0.806 11.444 1.00 0.00 C ATOM 172 NE ARG B 12 0.272 -0.571 11.728 1.00 0.00 N ATOM 173 CZ ARG B 12 0.620 -1.646 11.005 1.00 0.00 C ATOM 174 NH1 ARG B 12 1.447 -1.532 9.968 1.00 0.00 N ATOM 175 NH2 ARG B 12 0.152 -2.842 11.335 1.00 0.00 N ATOM 0 H ARG B 12 -3.521 0.735 9.059 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.469 2.329 8.073 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -1.771 1.776 10.446 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.494 0.075 10.126 1.00 0.00 H new ATOM 0 HG2 ARG B 12 0.842 0.734 9.302 1.00 0.00 H new ATOM 0 HG3 ARG B 12 0.527 2.334 9.944 1.00 0.00 H new ATOM 0 HD2 ARG B 12 1.782 0.872 11.532 1.00 0.00 H new ATOM 0 HD3 ARG B 12 0.276 1.474 12.195 1.00 0.00 H new ATOM 0 HE ARG B 12 -0.333 -0.721 12.535 1.00 0.00 H new ATOM 0 HH11 ARG B 12 1.824 -0.619 9.715 1.00 0.00 H new ATOM 0 HH12 ARG B 12 1.703 -2.358 9.427 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -0.471 -2.943 12.137 1.00 0.00 H new ATOM 0 HH22 ARG B 12 0.415 -3.661 10.787 1.00 0.00 H new ATOM 189 N GLU B 13 -1.228 -0.808 7.187 1.00 0.00 N ATOM 190 CA GLU B 13 -0.492 -1.718 6.325 1.00 0.00 C ATOM 191 C GLU B 13 -0.559 -1.214 4.902 1.00 0.00 C ATOM 192 O GLU B 13 0.416 -1.266 4.165 1.00 0.00 O ATOM 193 CB GLU B 13 -1.063 -3.135 6.408 1.00 0.00 C ATOM 194 CG GLU B 13 -1.028 -3.747 7.804 1.00 0.00 C ATOM 195 CD GLU B 13 0.379 -3.935 8.346 1.00 0.00 C ATOM 196 OE1 GLU B 13 1.339 -3.412 7.747 1.00 0.00 O ATOM 197 OE2 GLU B 13 0.533 -4.593 9.394 1.00 0.00 O ATOM 0 H GLU B 13 -2.099 -1.185 7.560 1.00 0.00 H new ATOM 0 HA GLU B 13 0.546 -1.756 6.656 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.095 -3.119 6.057 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.505 -3.779 5.728 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.590 -3.109 8.486 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.533 -4.713 7.782 1.00 0.00 H new ATOM 204 N PHE B 14 -1.725 -0.699 4.549 1.00 0.00 N ATOM 205 CA PHE B 14 -1.972 -0.141 3.231 1.00 0.00 C ATOM 206 C PHE B 14 -1.015 1.005 2.955 1.00 0.00 C ATOM 207 O PHE B 14 -0.326 1.022 1.940 1.00 0.00 O ATOM 208 CB PHE B 14 -3.415 0.357 3.172 1.00 0.00 C ATOM 209 CG PHE B 14 -3.788 1.059 1.891 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.675 0.424 0.663 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.249 2.367 1.920 1.00 0.00 C ATOM 212 CE1 PHE B 14 -4.012 1.080 -0.506 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.589 3.024 0.756 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.471 2.382 -0.458 1.00 0.00 C ATOM 0 H PHE B 14 -2.531 -0.656 5.173 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.813 -0.909 2.474 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -4.084 -0.492 3.313 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.584 1.038 4.006 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.320 -0.595 0.620 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.343 2.878 2.867 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -3.917 0.575 -1.456 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.948 4.042 0.796 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.737 2.896 -1.370 1.00 0.00 H new ATOM 224 N ILE B 15 -0.988 1.960 3.871 1.00 0.00 N ATOM 225 CA ILE B 15 -0.129 3.131 3.740 1.00 0.00 C ATOM 226 C ILE B 15 1.344 2.747 3.649 1.00 0.00 C ATOM 227 O ILE B 15 2.040 3.170 2.723 1.00 0.00 O ATOM 228 CB ILE B 15 -0.332 4.111 4.916 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.809 4.501 5.031 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.536 5.352 4.736 1.00 0.00 C ATOM 231 CD1 ILE B 15 -2.121 5.365 6.235 1.00 0.00 C ATOM 0 H ILE B 15 -1.554 1.948 4.719 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.417 3.624 2.811 1.00 0.00 H new ATOM 0 HB ILE B 15 -0.030 3.614 5.838 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.106 5.033 4.127 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.412 3.594 5.080 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.379 6.031 5.574 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.585 5.060 4.697 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.265 5.854 3.807 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -3.185 5.600 6.248 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -1.856 4.829 7.146 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.546 6.289 6.178 1.00 0.00 H new ATOM 243 N ARG B 16 1.825 1.942 4.590 1.00 0.00 N ATOM 244 CA ARG B 16 3.222 1.527 4.558 1.00 0.00 C ATOM 245 C ARG B 16 3.509 0.696 3.313 1.00 0.00 C ATOM 246 O ARG B 16 4.606 0.761 2.766 1.00 0.00 O ATOM 247 CB ARG B 16 3.623 0.779 5.829 1.00 0.00 C ATOM 248 CG ARG B 16 4.074 1.700 6.960 1.00 0.00 C ATOM 249 CD ARG B 16 5.261 2.575 6.548 1.00 0.00 C ATOM 250 NE ARG B 16 4.875 3.976 6.330 1.00 0.00 N ATOM 251 CZ ARG B 16 5.703 4.931 5.869 1.00 0.00 C ATOM 252 NH1 ARG B 16 6.965 4.648 5.561 1.00 0.00 N ATOM 253 NH2 ARG B 16 5.264 6.174 5.710 1.00 0.00 N ATOM 0 H ARG B 16 1.281 1.570 5.369 1.00 0.00 H new ATOM 0 HA ARG B 16 3.833 2.429 4.514 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.778 0.182 6.172 1.00 0.00 H new ATOM 0 HB3 ARG B 16 4.429 0.084 5.593 1.00 0.00 H new ATOM 0 HG2 ARG B 16 3.242 2.336 7.263 1.00 0.00 H new ATOM 0 HG3 ARG B 16 4.349 1.101 7.828 1.00 0.00 H new ATOM 0 HD2 ARG B 16 6.029 2.528 7.320 1.00 0.00 H new ATOM 0 HD3 ARG B 16 5.703 2.176 5.635 1.00 0.00 H new ATOM 0 HE ARG B 16 3.914 4.243 6.543 1.00 0.00 H new ATOM 0 HH11 ARG B 16 7.316 3.697 5.673 1.00 0.00 H new ATOM 0 HH12 ARG B 16 7.582 5.382 5.212 1.00 0.00 H new ATOM 0 HH21 ARG B 16 4.297 6.406 5.938 1.00 0.00 H new ATOM 0 HH22 ARG B 16 5.894 6.896 5.360 1.00 0.00 H new ATOM 267 N ALA B 17 2.510 -0.052 2.848 1.00 0.00 N ATOM 268 CA ALA B 17 2.661 -0.853 1.640 1.00 0.00 C ATOM 269 C ALA B 17 2.859 0.059 0.446 1.00 0.00 C ATOM 270 O ALA B 17 3.663 -0.229 -0.435 1.00 0.00 O ATOM 271 CB ALA B 17 1.459 -1.756 1.416 1.00 0.00 C ATOM 0 H ALA B 17 1.592 -0.119 3.289 1.00 0.00 H new ATOM 0 HA ALA B 17 3.536 -1.492 1.762 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.606 -2.339 0.507 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.347 -2.431 2.265 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.560 -1.147 1.316 1.00 0.00 H new ATOM 277 N VAL B 18 2.140 1.178 0.445 1.00 0.00 N ATOM 278 CA VAL B 18 2.264 2.163 -0.623 1.00 0.00 C ATOM 279 C VAL B 18 3.691 2.642 -0.663 1.00 0.00 C ATOM 280 O VAL B 18 4.342 2.644 -1.703 1.00 0.00 O ATOM 281 CB VAL B 18 1.341 3.377 -0.392 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.574 4.451 -1.447 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.118 2.956 -0.380 1.00 0.00 C ATOM 0 H VAL B 18 1.467 1.424 1.171 1.00 0.00 H new ATOM 0 HA VAL B 18 1.974 1.691 -1.562 1.00 0.00 H new ATOM 0 HB VAL B 18 1.586 3.797 0.584 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.910 5.295 -1.260 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.610 4.787 -1.401 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.369 4.040 -2.436 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.748 3.830 -0.215 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.373 2.500 -1.337 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.282 2.235 0.421 1.00 0.00 H new ATOM 293 N ILE B 19 4.179 3.013 0.499 1.00 0.00 N ATOM 294 CA ILE B 19 5.542 3.473 0.628 1.00 0.00 C ATOM 295 C ILE B 19 6.501 2.409 0.132 1.00 0.00 C ATOM 296 O ILE B 19 7.351 2.671 -0.714 1.00 0.00 O ATOM 297 CB ILE B 19 5.892 3.777 2.092 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.749 4.522 2.779 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.178 4.581 2.159 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.375 5.810 2.102 1.00 0.00 C ATOM 0 H ILE B 19 3.650 3.005 1.371 1.00 0.00 H new ATOM 0 HA ILE B 19 5.634 4.383 0.034 1.00 0.00 H new ATOM 0 HB ILE B 19 6.040 2.835 2.620 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.874 3.873 2.815 1.00 0.00 H new ATOM 0 HG13 ILE B 19 5.032 4.733 3.810 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.421 4.793 3.200 1.00 0.00 H new ATOM 0 HG22 ILE B 19 7.988 4.009 1.707 1.00 0.00 H new ATOM 0 HG23 ILE B 19 7.050 5.519 1.618 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.557 6.283 2.646 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.236 6.478 2.089 1.00 0.00 H new ATOM 0 HD13 ILE B 19 4.060 5.605 1.079 1.00 0.00 H new ATOM 312 N PHE B 20 6.341 1.214 0.685 1.00 0.00 N ATOM 313 CA PHE B 20 7.177 0.058 0.364 1.00 0.00 C ATOM 314 C PHE B 20 7.192 -0.285 -1.119 1.00 0.00 C ATOM 315 O PHE B 20 8.249 -0.555 -1.685 1.00 0.00 O ATOM 316 CB PHE B 20 6.711 -1.153 1.172 1.00 0.00 C ATOM 317 CG PHE B 20 7.427 -1.313 2.483 1.00 0.00 C ATOM 318 CD1 PHE B 20 7.929 -0.210 3.163 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.605 -2.570 3.033 1.00 0.00 C ATOM 320 CE1 PHE B 20 8.590 -0.364 4.364 1.00 0.00 C ATOM 321 CE2 PHE B 20 8.265 -2.729 4.236 1.00 0.00 C ATOM 322 CZ PHE B 20 8.758 -1.624 4.902 1.00 0.00 C ATOM 0 H PHE B 20 5.619 1.015 1.378 1.00 0.00 H new ATOM 0 HA PHE B 20 8.199 0.326 0.631 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.641 -1.064 1.360 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.856 -2.054 0.576 1.00 0.00 H new ATOM 0 HD1 PHE B 20 7.800 0.778 2.747 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.223 -3.438 2.515 1.00 0.00 H new ATOM 0 HE1 PHE B 20 8.976 0.501 4.883 1.00 0.00 H new ATOM 0 HE2 PHE B 20 8.395 -3.716 4.655 1.00 0.00 H new ATOM 0 HZ PHE B 20 9.274 -1.746 5.843 1.00 0.00 H new ATOM 332 N THR B 21 6.031 -0.289 -1.743 1.00 0.00 N ATOM 333 CA THR B 21 5.938 -0.615 -3.154 1.00 0.00 C ATOM 334 C THR B 21 6.640 0.434 -4.005 1.00 0.00 C ATOM 335 O THR B 21 7.310 0.117 -4.992 1.00 0.00 O ATOM 336 CB THR B 21 4.471 -0.743 -3.605 1.00 0.00 C ATOM 337 OG1 THR B 21 3.723 0.395 -3.183 1.00 0.00 O ATOM 338 CG2 THR B 21 3.830 -2.007 -3.060 1.00 0.00 C ATOM 0 H THR B 21 5.140 -0.071 -1.297 1.00 0.00 H new ATOM 0 HA THR B 21 6.433 -1.576 -3.293 1.00 0.00 H new ATOM 0 HB THR B 21 4.464 -0.799 -4.694 1.00 0.00 H new ATOM 0 HG1 THR B 21 3.495 0.303 -2.234 1.00 0.00 H new ATOM 0 HG21 THR B 21 2.795 -2.065 -3.398 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.379 -2.877 -3.420 1.00 0.00 H new ATOM 0 HG23 THR B 21 3.855 -1.987 -1.970 1.00 0.00 H new ATOM 346 N CYS B 22 6.460 1.684 -3.622 1.00 0.00 N ATOM 347 CA CYS B 22 7.041 2.812 -4.333 1.00 0.00 C ATOM 348 C CYS B 22 8.547 2.952 -4.092 1.00 0.00 C ATOM 349 O CYS B 22 9.236 3.637 -4.852 1.00 0.00 O ATOM 350 CB CYS B 22 6.322 4.089 -3.924 1.00 0.00 C ATOM 351 SG CYS B 22 4.527 4.029 -4.198 1.00 0.00 S ATOM 0 H CYS B 22 5.906 1.949 -2.808 1.00 0.00 H new ATOM 0 HA CYS B 22 6.911 2.631 -5.400 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.514 4.283 -2.869 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.739 4.927 -4.483 1.00 0.00 H new ATOM 356 N GLY B 23 9.058 2.324 -3.035 1.00 0.00 N ATOM 357 CA GLY B 23 10.482 2.418 -2.743 1.00 0.00 C ATOM 358 C GLY B 23 10.816 2.057 -1.307 1.00 0.00 C ATOM 359 O GLY B 23 11.954 1.719 -0.991 1.00 0.00 O ATOM 0 H GLY B 23 8.519 1.757 -2.381 1.00 0.00 H new ATOM 0 HA2 GLY B 23 11.030 1.758 -3.415 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.823 3.433 -2.946 1.00 0.00 H new ATOM 363 N GLY B 24 9.825 2.154 -0.437 1.00 0.00 N ATOM 364 CA GLY B 24 10.011 1.853 0.970 1.00 0.00 C ATOM 365 C GLY B 24 10.554 3.033 1.740 1.00 0.00 C ATOM 366 O GLY B 24 9.996 3.423 2.759 1.00 0.00 O ATOM 0 H GLY B 24 8.878 2.441 -0.684 1.00 0.00 H new ATOM 0 HA2 GLY B 24 9.059 1.546 1.403 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.694 1.010 1.072 1.00 0.00 H new ATOM 370 N SER B 25 11.630 3.612 1.243 1.00 0.00 N ATOM 371 CA SER B 25 12.233 4.769 1.883 1.00 0.00 C ATOM 372 C SER B 25 11.892 6.030 1.096 1.00 0.00 C ATOM 373 O SER B 25 12.716 6.928 0.940 1.00 0.00 O ATOM 374 CB SER B 25 13.745 4.579 1.985 1.00 0.00 C ATOM 375 OG SER B 25 14.057 3.305 2.526 1.00 0.00 O ATOM 0 H SER B 25 12.106 3.301 0.397 1.00 0.00 H new ATOM 0 HA SER B 25 11.834 4.875 2.892 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.196 4.680 0.998 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.173 5.361 2.613 1.00 0.00 H new ATOM 0 HG SER B 25 15.030 3.203 2.581 1.00 0.00 H new ATOM 381 N ARG B 26 10.662 6.080 0.602 1.00 0.00 N ATOM 382 CA ARG B 26 10.187 7.221 -0.167 1.00 0.00 C ATOM 383 C ARG B 26 9.616 8.276 0.763 1.00 0.00 C ATOM 384 O ARG B 26 9.778 9.476 0.549 1.00 0.00 O ATOM 385 CB ARG B 26 9.115 6.777 -1.170 1.00 0.00 C ATOM 386 CG ARG B 26 8.682 7.873 -2.135 1.00 0.00 C ATOM 387 CD ARG B 26 9.620 7.987 -3.329 1.00 0.00 C ATOM 388 NE ARG B 26 9.328 6.980 -4.360 1.00 0.00 N ATOM 389 CZ ARG B 26 8.295 7.049 -5.214 1.00 0.00 C ATOM 390 NH1 ARG B 26 7.473 8.097 -5.199 1.00 0.00 N ATOM 391 NH2 ARG B 26 8.092 6.069 -6.088 1.00 0.00 N ATOM 0 H ARG B 26 9.972 5.338 0.722 1.00 0.00 H new ATOM 0 HA ARG B 26 11.028 7.646 -0.714 1.00 0.00 H new ATOM 0 HB2 ARG B 26 9.495 5.931 -1.743 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.242 6.424 -0.621 1.00 0.00 H new ATOM 0 HG2 ARG B 26 7.671 7.667 -2.487 1.00 0.00 H new ATOM 0 HG3 ARG B 26 8.648 8.827 -1.608 1.00 0.00 H new ATOM 0 HD2 ARG B 26 9.535 8.984 -3.762 1.00 0.00 H new ATOM 0 HD3 ARG B 26 10.650 7.872 -2.992 1.00 0.00 H new ATOM 0 HE ARG B 26 9.952 6.176 -4.431 1.00 0.00 H new ATOM 0 HH11 ARG B 26 7.626 8.856 -4.535 1.00 0.00 H new ATOM 0 HH12 ARG B 26 6.691 8.141 -5.852 1.00 0.00 H new ATOM 0 HH21 ARG B 26 8.721 5.266 -6.109 1.00 0.00 H new ATOM 0 HH22 ARG B 26 7.307 6.120 -6.738 1.00 0.00 H new ATOM 405 N TRP B 27 8.928 7.787 1.779 1.00 0.00 N ATOM 406 CA TRP B 27 8.266 8.612 2.785 1.00 0.00 C ATOM 407 C TRP B 27 7.674 7.717 3.877 1.00 0.00 C ATOM 408 O TRP B 27 6.633 8.080 4.464 1.00 0.00 O ATOM 409 CB TRP B 27 7.162 9.508 2.167 1.00 0.00 C ATOM 410 CG TRP B 27 6.426 8.917 0.982 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.416 7.616 0.571 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.575 9.623 0.068 1.00 0.00 C ATOM 413 NE1 TRP B 27 5.644 7.474 -0.553 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.106 8.686 -0.876 1.00 0.00 C ATOM 415 CE3 TRP B 27 5.166 10.954 -0.051 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.253 9.037 -1.916 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.315 11.300 -1.086 1.00 0.00 C ATOM 418 CH2 TRP B 27 3.867 10.344 -2.005 1.00 0.00 C ATOM 419 OXT TRP B 27 8.250 6.634 4.131 1.00 0.00 O ATOM 0 H TRP B 27 8.809 6.786 1.935 1.00 0.00 H new ATOM 0 HA TRP B 27 9.014 9.275 3.219 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.434 9.744 2.943 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.615 10.450 1.858 1.00 0.00 H new ATOM 0 HD1 TRP B 27 6.942 6.811 1.062 1.00 0.00 H new ATOM 0 HE1 TRP B 27 5.496 6.604 -1.065 1.00 0.00 H new ATOM 0 HE3 TRP B 27 5.508 11.699 0.652 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 3.908 8.302 -2.628 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 3.991 12.325 -1.186 1.00 0.00 H new ATOM 0 HH2 TRP B 27 3.202 10.646 -2.801 1.00 0.00 H new TER 430 TRP B 27 ATOM 431 N ASP A 1 -13.338 7.996 -1.876 1.00 0.00 N ATOM 432 CA ASP A 1 -12.032 8.588 -2.243 1.00 0.00 C ATOM 433 C ASP A 1 -11.241 7.603 -3.088 1.00 0.00 C ATOM 434 O ASP A 1 -11.821 6.794 -3.810 1.00 0.00 O ATOM 435 CB ASP A 1 -11.257 8.902 -0.959 1.00 0.00 C ATOM 436 CG ASP A 1 -10.902 7.642 -0.202 1.00 0.00 C ATOM 437 OD1 ASP A 1 -11.622 6.638 -0.365 1.00 0.00 O ATOM 438 OD2 ASP A 1 -9.906 7.655 0.541 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.977 8.745 -1.541 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.755 7.532 -2.708 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.201 7.295 -1.120 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.188 9.501 -2.817 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.346 9.447 -1.207 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.855 9.554 -0.322 1.00 0.00 H new ATOM 445 N VAL A 2 -9.925 7.661 -2.966 1.00 0.00 N ATOM 446 CA VAL A 2 -9.045 6.763 -3.687 1.00 0.00 C ATOM 447 C VAL A 2 -8.369 5.796 -2.716 1.00 0.00 C ATOM 448 O VAL A 2 -8.273 4.599 -2.982 1.00 0.00 O ATOM 449 CB VAL A 2 -7.962 7.537 -4.470 1.00 0.00 C ATOM 450 CG1 VAL A 2 -7.094 6.588 -5.283 1.00 0.00 C ATOM 451 CG2 VAL A 2 -8.596 8.588 -5.370 1.00 0.00 C ATOM 0 H VAL A 2 -9.441 8.329 -2.367 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.655 6.208 -4.399 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.323 8.044 -3.747 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.340 7.159 -5.825 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.603 5.881 -4.614 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.716 6.044 -5.993 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.815 9.121 -5.912 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.265 8.103 -6.081 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.163 9.294 -4.762 1.00 0.00 H new ATOM 461 N LEU A 3 -7.894 6.323 -1.590 1.00 0.00 N ATOM 462 CA LEU A 3 -7.209 5.506 -0.593 1.00 0.00 C ATOM 463 C LEU A 3 -8.148 4.543 0.103 1.00 0.00 C ATOM 464 O LEU A 3 -7.912 3.348 0.066 1.00 0.00 O ATOM 465 CB LEU A 3 -6.482 6.367 0.443 1.00 0.00 C ATOM 466 CG LEU A 3 -5.156 6.971 -0.022 1.00 0.00 C ATOM 467 CD1 LEU A 3 -5.392 8.060 -1.052 1.00 0.00 C ATOM 468 CD2 LEU A 3 -4.374 7.513 1.165 1.00 0.00 C ATOM 0 H LEU A 3 -7.971 7.310 -1.346 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.469 4.920 -1.139 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.145 7.177 0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.295 5.760 1.329 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.567 6.184 -0.492 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.435 8.475 -1.368 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.908 7.639 -1.915 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.003 8.849 -0.614 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.433 7.939 0.817 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.959 8.285 1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.168 6.704 1.865 1.00 0.00 H new ATOM 480 N ALA A 4 -9.207 5.044 0.730 1.00 0.00 N ATOM 481 CA ALA A 4 -10.157 4.170 1.415 1.00 0.00 C ATOM 482 C ALA A 4 -10.751 3.181 0.423 1.00 0.00 C ATOM 483 O ALA A 4 -11.029 2.029 0.765 1.00 0.00 O ATOM 484 CB ALA A 4 -11.248 4.974 2.108 1.00 0.00 C ATOM 0 H ALA A 4 -9.429 6.038 0.779 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.625 3.616 2.189 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.938 4.295 2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.797 5.640 2.844 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.791 5.564 1.369 1.00 0.00 H new ATOM 490 N GLY A 5 -10.908 3.638 -0.817 1.00 0.00 N ATOM 491 CA GLY A 5 -11.430 2.787 -1.867 1.00 0.00 C ATOM 492 C GLY A 5 -10.550 1.571 -2.089 1.00 0.00 C ATOM 493 O GLY A 5 -11.045 0.450 -2.220 1.00 0.00 O ATOM 0 H GLY A 5 -10.681 4.588 -1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.438 2.465 -1.607 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.506 3.356 -2.794 1.00 0.00 H new ATOM 497 N LEU A 6 -9.235 1.784 -2.112 1.00 0.00 N ATOM 498 CA LEU A 6 -8.303 0.681 -2.296 1.00 0.00 C ATOM 499 C LEU A 6 -8.067 -0.021 -0.969 1.00 0.00 C ATOM 500 O LEU A 6 -8.047 -1.241 -0.901 1.00 0.00 O ATOM 501 CB LEU A 6 -6.970 1.171 -2.862 1.00 0.00 C ATOM 502 CG LEU A 6 -7.071 2.024 -4.124 1.00 0.00 C ATOM 503 CD1 LEU A 6 -5.690 2.362 -4.652 1.00 0.00 C ATOM 504 CD2 LEU A 6 -7.895 1.319 -5.193 1.00 0.00 C ATOM 0 H LEU A 6 -8.798 2.700 -2.007 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.741 -0.017 -3.009 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.458 1.749 -2.093 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.345 0.304 -3.078 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.578 2.953 -3.864 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.783 2.970 -5.552 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.137 2.917 -3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.156 1.442 -4.890 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.952 1.947 -6.082 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.424 0.370 -5.449 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.900 1.134 -4.814 1.00 0.00 H new ATOM 516 N SER A 7 -7.896 0.779 0.076 1.00 0.00 N ATOM 517 CA SER A 7 -7.654 0.296 1.430 1.00 0.00 C ATOM 518 C SER A 7 -8.666 -0.776 1.834 1.00 0.00 C ATOM 519 O SER A 7 -8.297 -1.815 2.385 1.00 0.00 O ATOM 520 CB SER A 7 -7.703 1.484 2.404 1.00 0.00 C ATOM 521 OG SER A 7 -7.440 1.086 3.740 1.00 0.00 O ATOM 0 H SER A 7 -7.922 1.796 0.006 1.00 0.00 H new ATOM 0 HA SER A 7 -6.668 -0.166 1.465 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.973 2.234 2.099 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.685 1.955 2.352 1.00 0.00 H new ATOM 0 HG SER A 7 -7.479 1.869 4.328 1.00 0.00 H new ATOM 527 N SER A 8 -9.940 -0.529 1.545 1.00 0.00 N ATOM 528 CA SER A 8 -10.987 -1.481 1.873 1.00 0.00 C ATOM 529 C SER A 8 -10.771 -2.795 1.125 1.00 0.00 C ATOM 530 O SER A 8 -10.841 -3.867 1.716 1.00 0.00 O ATOM 531 CB SER A 8 -12.361 -0.892 1.548 1.00 0.00 C ATOM 532 OG SER A 8 -12.405 -0.406 0.219 1.00 0.00 O ATOM 0 H SER A 8 -10.268 0.321 1.086 1.00 0.00 H new ATOM 0 HA SER A 8 -10.946 -1.688 2.942 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.129 -1.654 1.686 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.587 -0.083 2.242 1.00 0.00 H new ATOM 0 HG SER A 8 -12.008 0.489 0.185 1.00 0.00 H new ATOM 538 N SER A 9 -10.489 -2.704 -0.170 1.00 0.00 N ATOM 539 CA SER A 9 -10.246 -3.878 -1.000 1.00 0.00 C ATOM 540 C SER A 9 -8.933 -4.559 -0.619 1.00 0.00 C ATOM 541 O SER A 9 -8.861 -5.782 -0.586 1.00 0.00 O ATOM 542 CB SER A 9 -10.246 -3.477 -2.474 1.00 0.00 C ATOM 543 OG SER A 9 -11.465 -2.829 -2.808 1.00 0.00 O ATOM 0 H SER A 9 -10.423 -1.819 -0.672 1.00 0.00 H new ATOM 0 HA SER A 9 -11.047 -4.597 -0.831 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.406 -2.813 -2.677 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.113 -4.360 -3.098 1.00 0.00 H new ATOM 0 HG SER A 9 -11.452 -2.575 -3.755 1.00 0.00 H new ATOM 549 N CYS A 10 -7.910 -3.767 -0.322 1.00 0.00 N ATOM 550 CA CYS A 10 -6.611 -4.303 0.072 1.00 0.00 C ATOM 551 C CYS A 10 -6.744 -5.102 1.365 1.00 0.00 C ATOM 552 O CYS A 10 -6.111 -6.138 1.533 1.00 0.00 O ATOM 553 CB CYS A 10 -5.582 -3.180 0.260 1.00 0.00 C ATOM 554 SG CYS A 10 -5.185 -2.234 -1.250 1.00 0.00 S ATOM 0 H CYS A 10 -7.954 -2.748 -0.346 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.261 -4.959 -0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.955 -2.489 1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.662 -3.613 0.651 1.00 0.00 H new ATOM 559 N CYS A 11 -7.566 -4.612 2.279 1.00 0.00 N ATOM 560 CA CYS A 11 -7.774 -5.287 3.551 1.00 0.00 C ATOM 561 C CYS A 11 -8.735 -6.462 3.381 1.00 0.00 C ATOM 562 O CYS A 11 -8.506 -7.551 3.905 1.00 0.00 O ATOM 563 CB CYS A 11 -8.322 -4.305 4.586 1.00 0.00 C ATOM 564 SG CYS A 11 -8.492 -5.007 6.257 1.00 0.00 S ATOM 0 H CYS A 11 -8.100 -3.750 2.165 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.815 -5.670 3.901 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.663 -3.438 4.633 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.296 -3.948 4.252 1.00 0.00 H new ATOM 569 N LYS A 12 -9.811 -6.216 2.648 1.00 0.00 N ATOM 570 CA LYS A 12 -10.841 -7.217 2.388 1.00 0.00 C ATOM 571 C LYS A 12 -10.293 -8.395 1.601 1.00 0.00 C ATOM 572 O LYS A 12 -10.505 -9.550 1.963 1.00 0.00 O ATOM 573 CB LYS A 12 -11.968 -6.556 1.595 1.00 0.00 C ATOM 574 CG LYS A 12 -13.109 -7.466 1.182 1.00 0.00 C ATOM 575 CD LYS A 12 -14.195 -6.664 0.475 1.00 0.00 C ATOM 576 CE LYS A 12 -13.607 -5.785 -0.624 1.00 0.00 C ATOM 577 NZ LYS A 12 -14.625 -4.884 -1.235 1.00 0.00 N ATOM 0 H LYS A 12 -9.997 -5.312 2.214 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.206 -7.598 3.342 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.377 -5.741 2.192 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.541 -6.110 0.697 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.738 -8.249 0.521 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.525 -7.960 2.060 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.931 -7.344 0.045 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.721 -6.042 1.199 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.796 -5.185 -0.211 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.173 -6.417 -1.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.178 -4.307 -1.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.387 -5.455 -1.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.021 -4.261 -0.503 1.00 0.00 H new ATOM 591 N TRP A 13 -9.613 -8.091 0.511 1.00 0.00 N ATOM 592 CA TRP A 13 -9.063 -9.119 -0.348 1.00 0.00 C ATOM 593 C TRP A 13 -7.541 -9.050 -0.400 1.00 0.00 C ATOM 594 O TRP A 13 -6.850 -10.017 -0.084 1.00 0.00 O ATOM 595 CB TRP A 13 -9.639 -8.961 -1.758 1.00 0.00 C ATOM 596 CG TRP A 13 -11.124 -9.152 -1.820 1.00 0.00 C ATOM 597 CD1 TRP A 13 -11.867 -10.042 -1.101 1.00 0.00 C ATOM 598 CD2 TRP A 13 -12.046 -8.430 -2.642 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.196 -9.912 -1.420 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.330 -8.931 -2.366 1.00 0.00 C ATOM 601 CE3 TRP A 13 -11.911 -7.405 -3.586 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.471 -8.443 -2.995 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -13.045 -6.923 -4.210 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.311 -7.442 -3.911 1.00 0.00 C ATOM 0 H TRP A 13 -9.429 -7.137 0.200 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.338 -10.091 0.062 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.392 -7.968 -2.134 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.160 -9.681 -2.421 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.468 -10.746 -0.386 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -13.959 -10.457 -1.018 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -10.938 -6.999 -3.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.449 -8.841 -2.767 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.954 -6.133 -4.941 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.179 -7.043 -4.415 1.00 0.00 H new ATOM 615 N GLY A 14 -7.032 -7.899 -0.809 1.00 0.00 N ATOM 616 CA GLY A 14 -5.606 -7.698 -0.918 1.00 0.00 C ATOM 617 C GLY A 14 -5.267 -6.854 -2.126 1.00 0.00 C ATOM 618 O GLY A 14 -6.154 -6.527 -2.914 1.00 0.00 O ATOM 0 H GLY A 14 -7.593 -7.089 -1.071 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.234 -7.213 -0.016 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.104 -8.663 -0.992 1.00 0.00 H new ATOM 622 N CYS A 15 -4.001 -6.493 -2.271 1.00 0.00 N ATOM 623 CA CYS A 15 -3.562 -5.672 -3.389 1.00 0.00 C ATOM 624 C CYS A 15 -2.135 -6.032 -3.792 1.00 0.00 C ATOM 625 O CYS A 15 -1.320 -6.425 -2.942 1.00 0.00 O ATOM 626 CB CYS A 15 -3.652 -4.184 -3.024 1.00 0.00 C ATOM 627 SG CYS A 15 -5.355 -3.578 -2.760 1.00 0.00 S ATOM 0 H CYS A 15 -3.257 -6.757 -1.625 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.219 -5.865 -4.237 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.072 -4.008 -2.118 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.189 -3.598 -3.818 1.00 0.00 H new ATOM 632 N SER A 16 -1.845 -5.910 -5.085 1.00 0.00 N ATOM 633 CA SER A 16 -0.528 -6.224 -5.614 1.00 0.00 C ATOM 634 C SER A 16 0.320 -4.967 -5.705 1.00 0.00 C ATOM 635 O SER A 16 -0.200 -3.850 -5.632 1.00 0.00 O ATOM 636 CB SER A 16 -0.651 -6.887 -6.986 1.00 0.00 C ATOM 637 OG SER A 16 -1.747 -7.782 -7.015 1.00 0.00 O ATOM 0 H SER A 16 -2.513 -5.593 -5.788 1.00 0.00 H new ATOM 0 HA SER A 16 -0.038 -6.922 -4.935 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.779 -6.124 -7.754 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.269 -7.423 -7.220 1.00 0.00 H new ATOM 0 HG SER A 16 -2.571 -7.284 -7.196 1.00 0.00 H new ATOM 643 N LYS A 17 1.626 -5.155 -5.851 1.00 0.00 N ATOM 644 CA LYS A 17 2.565 -4.045 -5.938 1.00 0.00 C ATOM 645 C LYS A 17 2.152 -3.051 -7.003 1.00 0.00 C ATOM 646 O LYS A 17 2.307 -1.854 -6.825 1.00 0.00 O ATOM 647 CB LYS A 17 3.967 -4.548 -6.272 1.00 0.00 C ATOM 648 CG LYS A 17 5.034 -3.466 -6.175 1.00 0.00 C ATOM 649 CD LYS A 17 6.289 -3.835 -6.950 1.00 0.00 C ATOM 650 CE LYS A 17 7.383 -2.792 -6.771 1.00 0.00 C ATOM 651 NZ LYS A 17 6.931 -1.424 -7.154 1.00 0.00 N ATOM 0 H LYS A 17 2.061 -6.075 -5.912 1.00 0.00 H new ATOM 0 HA LYS A 17 2.564 -3.554 -4.965 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.224 -5.363 -5.596 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.967 -4.959 -7.281 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.634 -2.527 -6.558 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.289 -3.301 -5.128 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.653 -4.806 -6.614 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.048 -3.933 -8.009 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.709 -2.786 -5.731 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.247 -3.069 -7.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.351 -0.726 -6.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.232 -1.219 -8.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.894 -1.372 -7.094 1.00 0.00 H new ATOM 665 N SER A 18 1.642 -3.557 -8.103 1.00 0.00 N ATOM 666 CA SER A 18 1.216 -2.708 -9.205 1.00 0.00 C ATOM 667 C SER A 18 0.136 -1.719 -8.764 1.00 0.00 C ATOM 668 O SER A 18 0.266 -0.505 -8.965 1.00 0.00 O ATOM 669 CB SER A 18 0.713 -3.591 -10.346 1.00 0.00 C ATOM 670 OG SER A 18 0.420 -4.894 -9.870 1.00 0.00 O ATOM 0 H SER A 18 1.510 -4.556 -8.264 1.00 0.00 H new ATOM 0 HA SER A 18 2.066 -2.118 -9.547 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.180 -3.150 -10.790 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.466 -3.645 -11.132 1.00 0.00 H new ATOM 0 HG SER A 18 -0.523 -4.942 -9.607 1.00 0.00 H new ATOM 676 N GLU A 19 -0.911 -2.247 -8.149 1.00 0.00 N ATOM 677 CA GLU A 19 -2.025 -1.446 -7.666 1.00 0.00 C ATOM 678 C GLU A 19 -1.557 -0.431 -6.638 1.00 0.00 C ATOM 679 O GLU A 19 -1.962 0.728 -6.662 1.00 0.00 O ATOM 680 CB GLU A 19 -3.097 -2.340 -7.028 1.00 0.00 C ATOM 681 CG GLU A 19 -3.736 -3.346 -7.974 1.00 0.00 C ATOM 682 CD GLU A 19 -2.959 -4.641 -8.057 1.00 0.00 C ATOM 683 OE1 GLU A 19 -1.860 -4.644 -8.648 1.00 0.00 O ATOM 684 OE2 GLU A 19 -3.426 -5.650 -7.493 1.00 0.00 O ATOM 0 H GLU A 19 -1.012 -3.246 -7.970 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.448 -0.922 -8.523 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.650 -2.881 -6.194 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.880 -1.705 -6.613 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.752 -3.557 -7.642 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.811 -2.907 -8.969 1.00 0.00 H new ATOM 691 N ILE A 20 -0.724 -0.891 -5.722 1.00 0.00 N ATOM 692 CA ILE A 20 -0.222 -0.046 -4.652 1.00 0.00 C ATOM 693 C ILE A 20 0.771 1.010 -5.149 1.00 0.00 C ATOM 694 O ILE A 20 0.695 2.174 -4.755 1.00 0.00 O ATOM 695 CB ILE A 20 0.432 -0.912 -3.561 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.487 -2.079 -3.185 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.721 -0.073 -2.337 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.112 -3.023 -2.165 1.00 0.00 C ATOM 0 H ILE A 20 -0.379 -1.851 -5.697 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.077 0.489 -4.239 1.00 0.00 H new ATOM 0 HB ILE A 20 1.368 -1.312 -3.950 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.423 -1.681 -2.792 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.733 -2.641 -4.086 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.184 -0.695 -1.571 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.398 0.738 -2.604 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.210 0.343 -1.953 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.596 -3.823 -1.949 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.033 -3.451 -2.562 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.332 -2.476 -1.248 1.00 0.00 H new ATOM 710 N SER A 21 1.693 0.611 -6.013 1.00 0.00 N ATOM 711 CA SER A 21 2.690 1.538 -6.543 1.00 0.00 C ATOM 712 C SER A 21 2.038 2.646 -7.365 1.00 0.00 C ATOM 713 O SER A 21 2.598 3.733 -7.499 1.00 0.00 O ATOM 714 CB SER A 21 3.724 0.799 -7.398 1.00 0.00 C ATOM 715 OG SER A 21 4.442 -0.148 -6.620 1.00 0.00 O ATOM 0 H SER A 21 1.774 -0.344 -6.363 1.00 0.00 H new ATOM 0 HA SER A 21 3.195 1.992 -5.690 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.224 0.293 -8.224 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.418 1.516 -7.837 1.00 0.00 H new ATOM 0 HG SER A 21 5.247 0.273 -6.253 1.00 0.00 H new ATOM 721 N SER A 22 0.855 2.362 -7.907 1.00 0.00 N ATOM 722 CA SER A 22 0.128 3.336 -8.718 1.00 0.00 C ATOM 723 C SER A 22 -0.298 4.559 -7.909 1.00 0.00 C ATOM 724 O SER A 22 -0.784 5.540 -8.468 1.00 0.00 O ATOM 725 CB SER A 22 -1.091 2.682 -9.371 1.00 0.00 C ATOM 726 OG SER A 22 -0.705 1.621 -10.231 1.00 0.00 O ATOM 0 H SER A 22 0.380 1.466 -7.799 1.00 0.00 H new ATOM 0 HA SER A 22 0.810 3.682 -9.494 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.761 2.303 -8.599 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.648 3.429 -9.937 1.00 0.00 H new ATOM 0 HG SER A 22 -0.478 0.832 -9.696 1.00 0.00 H new ATOM 732 N LEU A 23 -0.120 4.496 -6.600 1.00 0.00 N ATOM 733 CA LEU A 23 -0.485 5.608 -5.732 1.00 0.00 C ATOM 734 C LEU A 23 0.590 6.700 -5.725 1.00 0.00 C ATOM 735 O LEU A 23 0.309 7.846 -5.377 1.00 0.00 O ATOM 736 CB LEU A 23 -0.745 5.127 -4.304 1.00 0.00 C ATOM 737 CG LEU A 23 -2.162 4.616 -4.037 1.00 0.00 C ATOM 738 CD1 LEU A 23 -2.362 3.237 -4.641 1.00 0.00 C ATOM 739 CD2 LEU A 23 -2.450 4.597 -2.545 1.00 0.00 C ATOM 0 H LEU A 23 0.274 3.690 -6.114 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.403 6.037 -6.134 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.039 4.330 -4.072 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.536 5.948 -3.618 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.866 5.298 -4.513 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.377 2.895 -4.438 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.204 3.285 -5.718 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.649 2.540 -4.201 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.462 4.231 -2.374 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.738 3.941 -2.045 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.357 5.606 -2.144 1.00 0.00 H new ATOM 751 N CYS A 24 1.818 6.339 -6.085 1.00 0.00 N ATOM 752 CA CYS A 24 2.914 7.304 -6.096 1.00 0.00 C ATOM 753 C CYS A 24 3.225 7.792 -7.506 1.00 0.00 C ATOM 754 O CYS A 24 2.323 7.761 -8.362 1.00 0.00 O ATOM 755 CB CYS A 24 4.172 6.696 -5.498 1.00 0.00 C ATOM 756 SG CYS A 24 3.937 5.934 -3.866 1.00 0.00 S ATOM 757 OXT CYS A 24 4.394 8.189 -7.740 1.00 0.00 O ATOM 0 H CYS A 24 2.078 5.395 -6.370 1.00 0.00 H new ATOM 0 HA CYS A 24 2.591 8.154 -5.495 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.558 5.943 -6.185 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.932 7.473 -5.416 1.00 0.00 H new TER 762 CYS A 24