USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=14 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+ 175:sc= 1.88 (180deg=0.639) USER MOD Set 1.2: A 21 SER OG : rot -77:sc= -1.01! USER MOD Set 2.1: A 8 SER OG : rot 180:sc= 0.0327 USER MOD Set 2.2: A 12 LYS NZ :NH3+ -173:sc= -1.32 (180deg=-1.47) USER MOD Single : A 1 ASP N :NH3+ -139:sc= 0.456 (180deg=-1.46!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 78:sc= 0.666 USER MOD Single : A 18 SER OG : rot 106:sc= 1.24 USER MOD Single : A 22 SER OG : rot 76:sc= 1.25 USER MOD Single : B 1 ARG N :NH3+ 149:sc= -0.0684 (180deg=-0.617) USER MOD Single : B 5 TYR OH : rot -2:sc= 1.05 USER MOD Single : B 21 THR OG1 : rot -5:sc= 0.521 USER MOD Single : B 25 SER OG : rot 53:sc= 0.426 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 13.691 -3.065 3.959 1.00 0.00 N ATOM 2 CA ARG B 1 12.221 -3.200 4.090 1.00 0.00 C ATOM 3 C ARG B 1 11.742 -4.442 3.349 1.00 0.00 C ATOM 4 O ARG B 1 12.470 -4.970 2.512 1.00 0.00 O ATOM 5 CB ARG B 1 11.551 -1.917 3.561 1.00 0.00 C ATOM 6 CG ARG B 1 11.989 -1.474 2.167 1.00 0.00 C ATOM 7 CD ARG B 1 11.303 -2.272 1.070 1.00 0.00 C ATOM 8 NE ARG B 1 11.554 -1.725 -0.259 1.00 0.00 N ATOM 9 CZ ARG B 1 11.163 -2.309 -1.390 1.00 0.00 C ATOM 10 NH1 ARG B 1 10.558 -3.492 -1.361 1.00 0.00 N ATOM 11 NH2 ARG B 1 11.384 -1.712 -2.554 1.00 0.00 N ATOM 0 H1 ARG B 1 13.950 -2.058 3.971 1.00 0.00 H new ATOM 0 H2 ARG B 1 14.156 -3.552 4.752 1.00 0.00 H new ATOM 0 H3 ARG B 1 14.000 -3.491 3.062 1.00 0.00 H new ATOM 0 HA ARG B 1 11.944 -3.324 5.137 1.00 0.00 H new ATOM 0 HB2 ARG B 1 10.472 -2.068 3.553 1.00 0.00 H new ATOM 0 HB3 ARG B 1 11.754 -1.107 4.261 1.00 0.00 H new ATOM 0 HG2 ARG B 1 11.766 -0.415 2.037 1.00 0.00 H new ATOM 0 HG3 ARG B 1 13.069 -1.586 2.074 1.00 0.00 H new ATOM 0 HD2 ARG B 1 11.649 -3.305 1.106 1.00 0.00 H new ATOM 0 HD3 ARG B 1 10.229 -2.290 1.255 1.00 0.00 H new ATOM 0 HE ARG B 1 12.060 -0.842 -0.326 1.00 0.00 H new ATOM 0 HH11 ARG B 1 10.391 -3.958 -0.469 1.00 0.00 H new ATOM 0 HH12 ARG B 1 10.261 -3.934 -2.231 1.00 0.00 H new ATOM 0 HH21 ARG B 1 11.853 -0.807 -2.582 1.00 0.00 H new ATOM 0 HH22 ARG B 1 11.085 -2.158 -3.421 1.00 0.00 H new ATOM 27 N ALA B 2 10.537 -4.913 3.670 1.00 0.00 N ATOM 28 CA ALA B 2 9.981 -6.104 3.036 1.00 0.00 C ATOM 29 C ALA B 2 9.460 -5.795 1.634 1.00 0.00 C ATOM 30 O ALA B 2 9.974 -4.912 0.949 1.00 0.00 O ATOM 31 CB ALA B 2 8.876 -6.686 3.906 1.00 0.00 C ATOM 0 H ALA B 2 9.928 -4.485 4.367 1.00 0.00 H new ATOM 0 HA ALA B 2 10.777 -6.842 2.934 1.00 0.00 H new ATOM 0 HB1 ALA B 2 8.466 -7.575 3.427 1.00 0.00 H new ATOM 0 HB2 ALA B 2 9.284 -6.955 4.880 1.00 0.00 H new ATOM 0 HB3 ALA B 2 8.086 -5.946 4.035 1.00 0.00 H new ATOM 37 N ALA B 3 8.437 -6.521 1.216 1.00 0.00 N ATOM 38 CA ALA B 3 7.853 -6.324 -0.106 1.00 0.00 C ATOM 39 C ALA B 3 6.446 -6.912 -0.200 1.00 0.00 C ATOM 40 O ALA B 3 6.244 -7.964 -0.805 1.00 0.00 O ATOM 41 CB ALA B 3 8.750 -6.933 -1.177 1.00 0.00 C ATOM 0 H ALA B 3 7.992 -7.252 1.770 1.00 0.00 H new ATOM 0 HA ALA B 3 7.773 -5.250 -0.272 1.00 0.00 H new ATOM 0 HB1 ALA B 3 8.301 -6.778 -2.158 1.00 0.00 H new ATOM 0 HB2 ALA B 3 9.729 -6.455 -1.146 1.00 0.00 H new ATOM 0 HB3 ALA B 3 8.862 -8.002 -0.993 1.00 0.00 H new ATOM 47 N PRO B 4 5.446 -6.228 0.381 1.00 0.00 N ATOM 48 CA PRO B 4 4.045 -6.671 0.342 1.00 0.00 C ATOM 49 C PRO B 4 3.411 -6.378 -1.020 1.00 0.00 C ATOM 50 O PRO B 4 2.392 -5.698 -1.121 1.00 0.00 O ATOM 51 CB PRO B 4 3.391 -5.831 1.440 1.00 0.00 C ATOM 52 CG PRO B 4 4.186 -4.573 1.474 1.00 0.00 C ATOM 53 CD PRO B 4 5.596 -4.950 1.103 1.00 0.00 C ATOM 0 HA PRO B 4 3.930 -7.745 0.492 1.00 0.00 H new ATOM 0 HB2 PRO B 4 2.343 -5.632 1.216 1.00 0.00 H new ATOM 0 HB3 PRO B 4 3.419 -6.344 2.401 1.00 0.00 H new ATOM 0 HG2 PRO B 4 3.783 -3.840 0.775 1.00 0.00 H new ATOM 0 HG3 PRO B 4 4.153 -4.120 2.465 1.00 0.00 H new ATOM 0 HD2 PRO B 4 6.061 -4.189 0.476 1.00 0.00 H new ATOM 0 HD3 PRO B 4 6.225 -5.062 1.986 1.00 0.00 H new ATOM 61 N TYR B 5 4.056 -6.874 -2.066 1.00 0.00 N ATOM 62 CA TYR B 5 3.618 -6.651 -3.440 1.00 0.00 C ATOM 63 C TYR B 5 2.498 -7.602 -3.869 1.00 0.00 C ATOM 64 O TYR B 5 2.428 -7.992 -5.034 1.00 0.00 O ATOM 65 CB TYR B 5 4.818 -6.810 -4.382 1.00 0.00 C ATOM 66 CG TYR B 5 5.898 -5.760 -4.189 1.00 0.00 C ATOM 67 CD1 TYR B 5 5.715 -4.693 -3.318 1.00 0.00 C ATOM 68 CD2 TYR B 5 7.102 -5.842 -4.877 1.00 0.00 C ATOM 69 CE1 TYR B 5 6.693 -3.739 -3.140 1.00 0.00 C ATOM 70 CE2 TYR B 5 8.088 -4.889 -4.704 1.00 0.00 C ATOM 71 CZ TYR B 5 7.879 -3.840 -3.834 1.00 0.00 C ATOM 72 OH TYR B 5 8.859 -2.888 -3.661 1.00 0.00 O ATOM 0 H TYR B 5 4.899 -7.443 -1.988 1.00 0.00 H new ATOM 0 HA TYR B 5 3.214 -5.640 -3.494 1.00 0.00 H new ATOM 0 HB2 TYR B 5 5.255 -7.797 -4.234 1.00 0.00 H new ATOM 0 HB3 TYR B 5 4.466 -6.769 -5.413 1.00 0.00 H new ATOM 0 HD1 TYR B 5 4.788 -4.610 -2.770 1.00 0.00 H new ATOM 0 HD2 TYR B 5 7.270 -6.663 -5.558 1.00 0.00 H new ATOM 0 HE1 TYR B 5 6.531 -2.916 -2.460 1.00 0.00 H new ATOM 0 HE2 TYR B 5 9.018 -4.966 -5.248 1.00 0.00 H new ATOM 0 HH TYR B 5 8.540 -2.199 -3.042 1.00 0.00 H new ATOM 82 N GLY B 6 1.620 -7.957 -2.944 1.00 0.00 N ATOM 83 CA GLY B 6 0.523 -8.848 -3.275 1.00 0.00 C ATOM 84 C GLY B 6 -0.049 -9.533 -2.055 1.00 0.00 C ATOM 85 O GLY B 6 -0.089 -10.759 -1.990 1.00 0.00 O ATOM 0 H GLY B 6 1.645 -7.647 -1.973 1.00 0.00 H new ATOM 0 HA2 GLY B 6 -0.264 -8.282 -3.773 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.871 -9.601 -3.982 1.00 0.00 H new ATOM 89 N VAL B 7 -0.490 -8.745 -1.080 1.00 0.00 N ATOM 90 CA VAL B 7 -1.058 -9.300 0.150 1.00 0.00 C ATOM 91 C VAL B 7 -2.175 -8.412 0.675 1.00 0.00 C ATOM 92 O VAL B 7 -2.574 -7.457 0.018 1.00 0.00 O ATOM 93 CB VAL B 7 0.003 -9.465 1.267 1.00 0.00 C ATOM 94 CG1 VAL B 7 1.011 -10.552 0.923 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.713 -8.147 1.535 1.00 0.00 C ATOM 0 H VAL B 7 -0.467 -7.726 -1.114 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.447 -10.285 -0.110 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.520 -9.769 2.174 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.740 -10.640 1.728 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.492 -11.502 0.797 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.524 -10.293 -0.003 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.453 -8.286 2.323 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.210 -7.810 0.625 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.015 -7.399 1.849 1.00 0.00 H new ATOM 105 N ARG B 8 -2.661 -8.721 1.869 1.00 0.00 N ATOM 106 CA ARG B 8 -3.717 -7.943 2.492 1.00 0.00 C ATOM 107 C ARG B 8 -3.104 -6.790 3.269 1.00 0.00 C ATOM 108 O ARG B 8 -2.219 -6.989 4.099 1.00 0.00 O ATOM 109 CB ARG B 8 -4.543 -8.814 3.436 1.00 0.00 C ATOM 110 CG ARG B 8 -5.005 -10.122 2.818 1.00 0.00 C ATOM 111 CD ARG B 8 -5.635 -11.042 3.856 1.00 0.00 C ATOM 112 NE ARG B 8 -6.880 -10.502 4.409 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.047 -10.485 3.761 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.143 -10.962 2.526 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.124 -9.981 4.351 1.00 0.00 N ATOM 0 H ARG B 8 -2.337 -9.511 2.427 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.373 -7.556 1.712 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -3.951 -9.032 4.325 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.416 -8.250 3.765 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -5.727 -9.916 2.028 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -4.157 -10.625 2.353 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -5.835 -12.012 3.402 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -4.925 -11.209 4.666 1.00 0.00 H new ATOM 0 HE ARG B 8 -6.853 -10.113 5.352 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.320 -11.347 2.062 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.040 -10.944 2.041 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.059 -9.608 5.298 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.017 -9.967 3.857 1.00 0.00 H new ATOM 129 N LEU B 9 -3.581 -5.598 2.993 1.00 0.00 N ATOM 130 CA LEU B 9 -3.091 -4.392 3.661 1.00 0.00 C ATOM 131 C LEU B 9 -4.237 -3.636 4.322 1.00 0.00 C ATOM 132 O LEU B 9 -5.165 -3.195 3.650 1.00 0.00 O ATOM 133 CB LEU B 9 -2.379 -3.458 2.671 1.00 0.00 C ATOM 134 CG LEU B 9 -1.024 -3.932 2.128 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.187 -4.579 3.220 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.207 -4.875 0.950 1.00 0.00 C ATOM 0 H LEU B 9 -4.315 -5.427 2.305 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.380 -4.711 4.422 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.044 -3.289 1.824 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.232 -2.494 3.158 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.484 -3.054 1.774 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.766 -4.904 2.803 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.008 -3.857 4.017 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.719 -5.440 3.624 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.231 -5.195 0.585 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.780 -5.747 1.267 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.742 -4.360 0.152 1.00 0.00 H new ATOM 148 N CYS B 10 -4.170 -3.484 5.636 1.00 0.00 N ATOM 149 CA CYS B 10 -5.214 -2.781 6.370 1.00 0.00 C ATOM 150 C CYS B 10 -4.686 -1.500 7.006 1.00 0.00 C ATOM 151 O CYS B 10 -3.782 -1.541 7.837 1.00 0.00 O ATOM 152 CB CYS B 10 -5.793 -3.683 7.458 1.00 0.00 C ATOM 153 SG CYS B 10 -6.544 -5.222 6.838 1.00 0.00 S ATOM 0 H CYS B 10 -3.408 -3.836 6.215 1.00 0.00 H new ATOM 0 HA CYS B 10 -5.994 -2.515 5.656 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -5.001 -3.938 8.162 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.546 -3.124 8.014 1.00 0.00 H new ATOM 158 N GLY B 11 -5.283 -0.373 6.627 1.00 0.00 N ATOM 159 CA GLY B 11 -4.908 0.925 7.180 1.00 0.00 C ATOM 160 C GLY B 11 -3.413 1.201 7.168 1.00 0.00 C ATOM 161 O GLY B 11 -2.839 1.531 6.133 1.00 0.00 O ATOM 0 H GLY B 11 -6.032 -0.333 5.936 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.415 1.708 6.615 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.269 0.988 8.207 1.00 0.00 H new ATOM 165 N ARG B 12 -2.796 1.074 8.336 1.00 0.00 N ATOM 166 CA ARG B 12 -1.364 1.313 8.501 1.00 0.00 C ATOM 167 C ARG B 12 -0.521 0.423 7.588 1.00 0.00 C ATOM 168 O ARG B 12 0.519 0.856 7.083 1.00 0.00 O ATOM 169 CB ARG B 12 -0.948 1.105 9.963 1.00 0.00 C ATOM 170 CG ARG B 12 -1.870 0.183 10.749 1.00 0.00 C ATOM 171 CD ARG B 12 -1.205 -0.317 12.020 1.00 0.00 C ATOM 172 NE ARG B 12 -0.222 -1.356 11.735 1.00 0.00 N ATOM 173 CZ ARG B 12 0.650 -1.842 12.613 1.00 0.00 C ATOM 174 NH1 ARG B 12 0.686 -1.376 13.859 1.00 0.00 N ATOM 175 NH2 ARG B 12 1.484 -2.799 12.234 1.00 0.00 N ATOM 0 H ARG B 12 -3.272 0.803 9.196 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.179 2.349 8.216 1.00 0.00 H new ATOM 0 HB2 ARG B 12 0.062 0.697 9.987 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -0.912 2.074 10.460 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -2.788 0.714 11.002 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -2.154 -0.666 10.127 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -0.719 0.515 12.529 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -1.963 -0.708 12.699 1.00 0.00 H new ATOM 0 HE ARG B 12 -0.202 -1.739 10.790 1.00 0.00 H new ATOM 0 HH11 ARG B 12 0.041 -0.640 14.147 1.00 0.00 H new ATOM 0 HH12 ARG B 12 1.358 -1.755 14.526 1.00 0.00 H new ATOM 0 HH21 ARG B 12 1.452 -3.154 11.278 1.00 0.00 H new ATOM 0 HH22 ARG B 12 2.158 -3.181 12.898 1.00 0.00 H new ATOM 189 N GLU B 13 -0.974 -0.807 7.365 1.00 0.00 N ATOM 190 CA GLU B 13 -0.259 -1.736 6.504 1.00 0.00 C ATOM 191 C GLU B 13 -0.350 -1.258 5.073 1.00 0.00 C ATOM 192 O GLU B 13 0.593 -1.377 4.297 1.00 0.00 O ATOM 193 CB GLU B 13 -0.833 -3.150 6.635 1.00 0.00 C ATOM 194 CG GLU B 13 -0.237 -3.957 7.782 1.00 0.00 C ATOM 195 CD GLU B 13 -0.208 -3.197 9.092 1.00 0.00 C ATOM 196 OE1 GLU B 13 -1.272 -2.719 9.535 1.00 0.00 O ATOM 197 OE2 GLU B 13 0.882 -3.069 9.686 1.00 0.00 O ATOM 0 H GLU B 13 -1.832 -1.181 7.769 1.00 0.00 H new ATOM 0 HA GLU B 13 0.787 -1.772 6.808 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.912 -3.082 6.775 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.666 -3.687 5.701 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.814 -4.872 7.913 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.778 -4.255 7.519 1.00 0.00 H new ATOM 204 N PHE B 14 -1.496 -0.684 4.754 1.00 0.00 N ATOM 205 CA PHE B 14 -1.755 -0.139 3.438 1.00 0.00 C ATOM 206 C PHE B 14 -0.780 0.986 3.139 1.00 0.00 C ATOM 207 O PHE B 14 -0.113 0.987 2.109 1.00 0.00 O ATOM 208 CB PHE B 14 -3.187 0.382 3.393 1.00 0.00 C ATOM 209 CG PHE B 14 -3.566 1.034 2.092 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.408 0.365 0.889 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.074 2.323 2.075 1.00 0.00 C ATOM 212 CE1 PHE B 14 -3.749 0.970 -0.305 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.418 2.933 0.884 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.256 2.255 -0.308 1.00 0.00 C ATOM 0 H PHE B 14 -2.275 -0.583 5.405 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.625 -0.917 2.686 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -3.869 -0.447 3.583 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.326 1.101 4.201 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.014 -0.641 0.885 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.203 2.858 3.005 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -3.619 0.438 -1.236 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.813 3.938 0.885 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.525 2.728 -1.241 1.00 0.00 H new ATOM 224 N ILE B 15 -0.700 1.933 4.060 1.00 0.00 N ATOM 225 CA ILE B 15 0.195 3.075 3.914 1.00 0.00 C ATOM 226 C ILE B 15 1.642 2.618 3.777 1.00 0.00 C ATOM 227 O ILE B 15 2.351 3.050 2.866 1.00 0.00 O ATOM 228 CB ILE B 15 0.073 4.044 5.111 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.383 4.493 5.282 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.986 5.249 4.919 1.00 0.00 C ATOM 231 CD1 ILE B 15 -1.618 5.350 6.508 1.00 0.00 C ATOM 0 H ILE B 15 -1.246 1.935 4.922 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.102 3.602 3.007 1.00 0.00 H new ATOM 0 HB ILE B 15 0.384 3.521 6.015 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -1.688 5.051 4.396 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.021 3.611 5.339 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.887 5.920 5.772 1.00 0.00 H new ATOM 0 HG22 ILE B 15 2.020 4.913 4.840 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.705 5.777 4.007 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -2.671 5.628 6.561 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -1.346 4.789 7.402 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.007 6.251 6.445 1.00 0.00 H new ATOM 243 N ARG B 16 2.074 1.729 4.664 1.00 0.00 N ATOM 244 CA ARG B 16 3.437 1.218 4.605 1.00 0.00 C ATOM 245 C ARG B 16 3.669 0.480 3.294 1.00 0.00 C ATOM 246 O ARG B 16 4.737 0.596 2.696 1.00 0.00 O ATOM 247 CB ARG B 16 3.748 0.311 5.798 1.00 0.00 C ATOM 248 CG ARG B 16 4.000 1.066 7.099 1.00 0.00 C ATOM 249 CD ARG B 16 5.077 2.135 6.936 1.00 0.00 C ATOM 250 NE ARG B 16 4.511 3.440 6.578 1.00 0.00 N ATOM 251 CZ ARG B 16 5.232 4.490 6.164 1.00 0.00 C ATOM 252 NH1 ARG B 16 6.543 4.383 5.980 1.00 0.00 N ATOM 253 NH2 ARG B 16 4.633 5.648 5.919 1.00 0.00 N ATOM 0 H ARG B 16 1.508 1.351 5.424 1.00 0.00 H new ATOM 0 HA ARG B 16 4.116 2.069 4.653 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.916 -0.378 5.945 1.00 0.00 H new ATOM 0 HB3 ARG B 16 4.625 -0.293 5.564 1.00 0.00 H new ATOM 0 HG2 ARG B 16 3.073 1.532 7.434 1.00 0.00 H new ATOM 0 HG3 ARG B 16 4.301 0.362 7.875 1.00 0.00 H new ATOM 0 HD2 ARG B 16 5.639 2.227 7.865 1.00 0.00 H new ATOM 0 HD3 ARG B 16 5.783 1.823 6.166 1.00 0.00 H new ATOM 0 HE ARG B 16 3.500 3.556 6.649 1.00 0.00 H new ATOM 0 HH11 ARG B 16 7.012 3.494 6.154 1.00 0.00 H new ATOM 0 HH12 ARG B 16 7.081 5.190 5.664 1.00 0.00 H new ATOM 0 HH21 ARG B 16 3.625 5.738 6.046 1.00 0.00 H new ATOM 0 HH22 ARG B 16 5.181 6.449 5.604 1.00 0.00 H new ATOM 267 N ALA B 17 2.656 -0.253 2.837 1.00 0.00 N ATOM 268 CA ALA B 17 2.746 -0.983 1.581 1.00 0.00 C ATOM 269 C ALA B 17 2.926 -0.020 0.425 1.00 0.00 C ATOM 270 O ALA B 17 3.684 -0.293 -0.500 1.00 0.00 O ATOM 271 CB ALA B 17 1.516 -1.846 1.362 1.00 0.00 C ATOM 0 H ALA B 17 1.764 -0.355 3.321 1.00 0.00 H new ATOM 0 HA ALA B 17 3.615 -1.639 1.632 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.610 -2.380 0.416 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.426 -2.564 2.177 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.628 -1.214 1.335 1.00 0.00 H new ATOM 277 N VAL B 18 2.245 1.119 0.493 1.00 0.00 N ATOM 278 CA VAL B 18 2.365 2.132 -0.546 1.00 0.00 C ATOM 279 C VAL B 18 3.810 2.577 -0.625 1.00 0.00 C ATOM 280 O VAL B 18 4.424 2.571 -1.687 1.00 0.00 O ATOM 281 CB VAL B 18 1.477 3.363 -0.266 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.690 4.441 -1.321 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.009 2.973 -0.203 1.00 0.00 C ATOM 0 H VAL B 18 1.608 1.362 1.252 1.00 0.00 H new ATOM 0 HA VAL B 18 2.034 1.691 -1.486 1.00 0.00 H new ATOM 0 HB VAL B 18 1.769 3.766 0.704 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.053 5.297 -1.100 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.734 4.755 -1.315 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.436 4.044 -2.304 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.595 3.859 -0.005 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.292 2.534 -1.154 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.140 2.246 0.595 1.00 0.00 H new ATOM 293 N ILE B 19 4.358 2.925 0.523 1.00 0.00 N ATOM 294 CA ILE B 19 5.742 3.348 0.599 1.00 0.00 C ATOM 295 C ILE B 19 6.644 2.260 0.048 1.00 0.00 C ATOM 296 O ILE B 19 7.494 2.513 -0.802 1.00 0.00 O ATOM 297 CB ILE B 19 6.175 3.637 2.049 1.00 0.00 C ATOM 298 CG1 ILE B 19 5.085 4.403 2.800 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.487 4.409 2.064 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.559 5.601 2.054 1.00 0.00 C ATOM 0 H ILE B 19 3.865 2.923 1.416 1.00 0.00 H new ATOM 0 HA ILE B 19 5.830 4.263 0.014 1.00 0.00 H new ATOM 0 HB ILE B 19 6.328 2.686 2.559 1.00 0.00 H new ATOM 0 HG12 ILE B 19 4.257 3.726 3.010 1.00 0.00 H new ATOM 0 HG13 ILE B 19 5.481 4.731 3.761 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.781 4.606 3.095 1.00 0.00 H new ATOM 0 HG22 ILE B 19 8.261 3.820 1.572 1.00 0.00 H new ATOM 0 HG23 ILE B 19 7.359 5.354 1.536 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.790 6.092 2.650 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.374 6.300 1.867 1.00 0.00 H new ATOM 0 HD13 ILE B 19 4.132 5.279 1.104 1.00 0.00 H new ATOM 312 N PHE B 20 6.431 1.056 0.559 1.00 0.00 N ATOM 313 CA PHE B 20 7.200 -0.127 0.181 1.00 0.00 C ATOM 314 C PHE B 20 7.143 -0.428 -1.308 1.00 0.00 C ATOM 315 O PHE B 20 8.156 -0.792 -1.907 1.00 0.00 O ATOM 316 CB PHE B 20 6.698 -1.333 0.972 1.00 0.00 C ATOM 317 CG PHE B 20 7.277 -1.428 2.352 1.00 0.00 C ATOM 318 CD1 PHE B 20 7.851 -0.321 2.961 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.254 -2.626 3.039 1.00 0.00 C ATOM 320 CE1 PHE B 20 8.384 -0.412 4.228 1.00 0.00 C ATOM 321 CE2 PHE B 20 7.784 -2.724 4.306 1.00 0.00 C ATOM 322 CZ PHE B 20 8.351 -1.615 4.904 1.00 0.00 C ATOM 0 H PHE B 20 5.711 0.868 1.257 1.00 0.00 H new ATOM 0 HA PHE B 20 8.243 0.081 0.418 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.612 -1.282 1.045 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.938 -2.243 0.423 1.00 0.00 H new ATOM 0 HD1 PHE B 20 7.880 0.622 2.436 1.00 0.00 H new ATOM 0 HD2 PHE B 20 6.815 -3.497 2.576 1.00 0.00 H new ATOM 0 HE1 PHE B 20 8.827 0.457 4.692 1.00 0.00 H new ATOM 0 HE2 PHE B 20 7.757 -3.667 4.832 1.00 0.00 H new ATOM 0 HZ PHE B 20 8.767 -1.689 5.898 1.00 0.00 H new ATOM 332 N THR B 21 5.972 -0.299 -1.904 1.00 0.00 N ATOM 333 CA THR B 21 5.832 -0.579 -3.316 1.00 0.00 C ATOM 334 C THR B 21 6.601 0.440 -4.143 1.00 0.00 C ATOM 335 O THR B 21 7.295 0.082 -5.097 1.00 0.00 O ATOM 336 CB THR B 21 4.360 -0.613 -3.768 1.00 0.00 C ATOM 337 OG1 THR B 21 3.668 0.543 -3.304 1.00 0.00 O ATOM 338 CG2 THR B 21 3.663 -1.868 -3.270 1.00 0.00 C ATOM 0 H THR B 21 5.114 -0.005 -1.436 1.00 0.00 H new ATOM 0 HA THR B 21 6.249 -1.573 -3.480 1.00 0.00 H new ATOM 0 HB THR B 21 4.347 -0.622 -4.858 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.259 1.067 -2.723 1.00 0.00 H new ATOM 0 HG21 THR B 21 2.625 -1.865 -3.604 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.170 -2.748 -3.667 1.00 0.00 H new ATOM 0 HG23 THR B 21 3.693 -1.893 -2.181 1.00 0.00 H new ATOM 346 N CYS B 22 6.476 1.706 -3.763 1.00 0.00 N ATOM 347 CA CYS B 22 7.163 2.789 -4.454 1.00 0.00 C ATOM 348 C CYS B 22 8.678 2.654 -4.299 1.00 0.00 C ATOM 349 O CYS B 22 9.432 2.938 -5.227 1.00 0.00 O ATOM 350 CB CYS B 22 6.718 4.147 -3.907 1.00 0.00 C ATOM 351 SG CYS B 22 4.915 4.380 -3.832 1.00 0.00 S ATOM 0 H CYS B 22 5.902 2.008 -2.976 1.00 0.00 H new ATOM 0 HA CYS B 22 6.904 2.726 -5.511 1.00 0.00 H new ATOM 0 HB2 CYS B 22 7.129 4.273 -2.905 1.00 0.00 H new ATOM 0 HB3 CYS B 22 7.147 4.933 -4.529 1.00 0.00 H new ATOM 356 N GLY B 23 9.115 2.227 -3.116 1.00 0.00 N ATOM 357 CA GLY B 23 10.536 2.076 -2.865 1.00 0.00 C ATOM 358 C GLY B 23 10.832 1.586 -1.460 1.00 0.00 C ATOM 359 O GLY B 23 11.813 0.875 -1.232 1.00 0.00 O ATOM 0 H GLY B 23 8.512 1.984 -2.330 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.956 1.375 -3.586 1.00 0.00 H new ATOM 0 HA3 GLY B 23 11.033 3.033 -3.024 1.00 0.00 H new ATOM 363 N GLY B 24 9.982 1.973 -0.522 1.00 0.00 N ATOM 364 CA GLY B 24 10.149 1.585 0.866 1.00 0.00 C ATOM 365 C GLY B 24 11.145 2.476 1.568 1.00 0.00 C ATOM 366 O GLY B 24 11.809 2.064 2.519 1.00 0.00 O ATOM 0 H GLY B 24 9.166 2.559 -0.700 1.00 0.00 H new ATOM 0 HA2 GLY B 24 9.188 1.636 1.378 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.484 0.549 0.919 1.00 0.00 H new ATOM 370 N SER B 25 11.225 3.701 1.077 1.00 0.00 N ATOM 371 CA SER B 25 12.117 4.715 1.605 1.00 0.00 C ATOM 372 C SER B 25 11.792 6.039 0.924 1.00 0.00 C ATOM 373 O SER B 25 12.338 6.362 -0.132 1.00 0.00 O ATOM 374 CB SER B 25 13.577 4.314 1.367 1.00 0.00 C ATOM 375 OG SER B 25 13.805 3.997 0.003 1.00 0.00 O ATOM 0 H SER B 25 10.663 4.022 0.289 1.00 0.00 H new ATOM 0 HA SER B 25 11.979 4.818 2.681 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.235 5.129 1.669 1.00 0.00 H new ATOM 0 HB3 SER B 25 13.827 3.455 1.990 1.00 0.00 H new ATOM 0 HG SER B 25 13.490 4.734 -0.561 1.00 0.00 H new ATOM 381 N ARG B 26 10.861 6.777 1.511 1.00 0.00 N ATOM 382 CA ARG B 26 10.413 8.048 0.950 1.00 0.00 C ATOM 383 C ARG B 26 9.590 8.805 1.971 1.00 0.00 C ATOM 384 O ARG B 26 9.664 10.025 2.081 1.00 0.00 O ATOM 385 CB ARG B 26 9.578 7.784 -0.308 1.00 0.00 C ATOM 386 CG ARG B 26 9.090 9.034 -1.033 1.00 0.00 C ATOM 387 CD ARG B 26 8.293 8.656 -2.273 1.00 0.00 C ATOM 388 NE ARG B 26 7.631 9.804 -2.893 1.00 0.00 N ATOM 389 CZ ARG B 26 6.653 9.693 -3.801 1.00 0.00 C ATOM 390 NH1 ARG B 26 6.233 8.499 -4.191 1.00 0.00 N ATOM 391 NH2 ARG B 26 6.084 10.776 -4.318 1.00 0.00 N ATOM 0 H ARG B 26 10.397 6.517 2.381 1.00 0.00 H new ATOM 0 HA ARG B 26 11.281 8.651 0.686 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.172 7.189 -1.002 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.713 7.182 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.470 9.631 -0.364 1.00 0.00 H new ATOM 0 HG3 ARG B 26 9.942 9.653 -1.316 1.00 0.00 H new ATOM 0 HD2 ARG B 26 8.959 8.190 -2.999 1.00 0.00 H new ATOM 0 HD3 ARG B 26 7.544 7.911 -2.005 1.00 0.00 H new ATOM 0 HE ARG B 26 7.931 10.740 -2.619 1.00 0.00 H new ATOM 0 HH11 ARG B 26 6.655 7.657 -3.799 1.00 0.00 H new ATOM 0 HH12 ARG B 26 5.488 8.422 -4.883 1.00 0.00 H new ATOM 0 HH21 ARG B 26 6.391 11.703 -4.024 1.00 0.00 H new ATOM 0 HH22 ARG B 26 5.340 10.681 -5.009 1.00 0.00 H new ATOM 405 N TRP B 27 8.794 8.042 2.689 1.00 0.00 N ATOM 406 CA TRP B 27 7.894 8.557 3.711 1.00 0.00 C ATOM 407 C TRP B 27 7.285 7.392 4.488 1.00 0.00 C ATOM 408 O TRP B 27 6.183 7.549 5.049 1.00 0.00 O ATOM 409 CB TRP B 27 6.777 9.427 3.089 1.00 0.00 C ATOM 410 CG TRP B 27 6.283 8.970 1.733 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.542 7.784 1.108 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.427 9.700 0.847 1.00 0.00 C ATOM 413 NE1 TRP B 27 5.933 7.743 -0.117 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.227 8.899 -0.294 1.00 0.00 C ATOM 415 CE3 TRP B 27 4.813 10.951 0.906 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.439 9.310 -1.362 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.030 11.358 -0.157 1.00 0.00 C ATOM 418 CH2 TRP B 27 3.848 10.540 -1.278 1.00 0.00 C ATOM 419 OXT TRP B 27 7.915 6.311 4.518 1.00 0.00 O ATOM 0 H TRP B 27 8.750 7.029 2.581 1.00 0.00 H new ATOM 0 HA TRP B 27 8.467 9.189 4.390 1.00 0.00 H new ATOM 0 HB2 TRP B 27 5.932 9.451 3.777 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.143 10.450 2.999 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.144 6.989 1.523 1.00 0.00 H new ATOM 0 HE1 TRP B 27 5.996 6.976 -0.787 1.00 0.00 H new ATOM 0 HE3 TRP B 27 4.947 11.590 1.767 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.298 8.680 -2.228 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 3.550 12.325 -0.122 1.00 0.00 H new ATOM 0 HH2 TRP B 27 3.229 10.887 -2.092 1.00 0.00 H new TER 430 TRP B 27 ATOM 431 N ASP A 1 -12.721 7.419 -1.106 1.00 0.00 N ATOM 432 CA ASP A 1 -12.016 8.016 -2.263 1.00 0.00 C ATOM 433 C ASP A 1 -11.245 6.941 -3.007 1.00 0.00 C ATOM 434 O ASP A 1 -11.614 5.772 -2.956 1.00 0.00 O ATOM 435 CB ASP A 1 -11.049 9.068 -1.734 1.00 0.00 C ATOM 436 CG ASP A 1 -9.933 8.448 -0.935 1.00 0.00 C ATOM 437 OD1 ASP A 1 -10.239 7.780 0.066 1.00 0.00 O ATOM 438 OD2 ASP A 1 -8.767 8.585 -1.339 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.672 7.832 -1.028 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.800 6.391 -1.240 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.187 7.615 -0.235 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.732 8.468 -2.949 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.630 9.630 -2.569 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.591 9.780 -1.111 1.00 0.00 H new ATOM 445 N VAL A 2 -10.165 7.339 -3.660 1.00 0.00 N ATOM 446 CA VAL A 2 -9.321 6.406 -4.383 1.00 0.00 C ATOM 447 C VAL A 2 -8.531 5.551 -3.395 1.00 0.00 C ATOM 448 O VAL A 2 -8.447 4.332 -3.543 1.00 0.00 O ATOM 449 CB VAL A 2 -8.341 7.139 -5.326 1.00 0.00 C ATOM 450 CG1 VAL A 2 -7.527 6.145 -6.143 1.00 0.00 C ATOM 451 CG2 VAL A 2 -9.092 8.096 -6.240 1.00 0.00 C ATOM 0 H VAL A 2 -9.852 8.309 -3.703 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.968 5.773 -4.990 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.651 7.719 -4.713 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.845 6.686 -6.799 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.954 5.505 -5.472 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.198 5.532 -6.744 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.385 8.603 -6.896 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.809 7.537 -6.841 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.621 8.835 -5.638 1.00 0.00 H new ATOM 461 N LEU A 3 -7.973 6.197 -2.374 1.00 0.00 N ATOM 462 CA LEU A 3 -7.203 5.492 -1.358 1.00 0.00 C ATOM 463 C LEU A 3 -8.109 4.631 -0.509 1.00 0.00 C ATOM 464 O LEU A 3 -7.878 3.439 -0.400 1.00 0.00 O ATOM 465 CB LEU A 3 -6.413 6.457 -0.467 1.00 0.00 C ATOM 466 CG LEU A 3 -5.092 6.960 -1.051 1.00 0.00 C ATOM 467 CD1 LEU A 3 -5.335 7.753 -2.320 1.00 0.00 C ATOM 468 CD2 LEU A 3 -4.345 7.802 -0.029 1.00 0.00 C ATOM 0 H LEU A 3 -8.040 7.205 -2.230 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.487 4.857 -1.879 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.043 7.318 -0.245 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.206 5.961 0.481 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.477 6.096 -1.302 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.383 8.102 -2.719 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.827 7.118 -3.057 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.971 8.610 -2.097 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.407 8.152 -0.461 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.957 8.659 0.253 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.135 7.200 0.855 1.00 0.00 H new ATOM 480 N ALA A 4 -9.146 5.221 0.076 1.00 0.00 N ATOM 481 CA ALA A 4 -10.082 4.457 0.896 1.00 0.00 C ATOM 482 C ALA A 4 -10.703 3.349 0.061 1.00 0.00 C ATOM 483 O ALA A 4 -10.929 2.242 0.545 1.00 0.00 O ATOM 484 CB ALA A 4 -11.162 5.350 1.488 1.00 0.00 C ATOM 0 H ALA A 4 -9.359 6.216 -0.000 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.532 4.018 1.728 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.841 4.748 2.092 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.700 6.114 2.113 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.720 5.829 0.683 1.00 0.00 H new ATOM 490 N GLY A 5 -10.949 3.658 -1.209 1.00 0.00 N ATOM 491 CA GLY A 5 -11.514 2.679 -2.116 1.00 0.00 C ATOM 492 C GLY A 5 -10.592 1.489 -2.302 1.00 0.00 C ATOM 493 O GLY A 5 -11.021 0.339 -2.183 1.00 0.00 O ATOM 0 H GLY A 5 -10.766 4.571 -1.625 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.475 2.338 -1.731 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.705 3.146 -3.082 1.00 0.00 H new ATOM 497 N LEU A 6 -9.315 1.762 -2.568 1.00 0.00 N ATOM 498 CA LEU A 6 -8.338 0.697 -2.743 1.00 0.00 C ATOM 499 C LEU A 6 -8.064 0.032 -1.401 1.00 0.00 C ATOM 500 O LEU A 6 -8.006 -1.189 -1.299 1.00 0.00 O ATOM 501 CB LEU A 6 -7.038 1.249 -3.335 1.00 0.00 C ATOM 502 CG LEU A 6 -5.992 0.193 -3.697 1.00 0.00 C ATOM 503 CD1 LEU A 6 -6.502 -0.706 -4.813 1.00 0.00 C ATOM 504 CD2 LEU A 6 -4.685 0.855 -4.098 1.00 0.00 C ATOM 0 H LEU A 6 -8.939 2.705 -2.666 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.741 -0.041 -3.436 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.279 1.822 -4.231 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.598 1.945 -2.621 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.809 -0.425 -2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.744 -1.450 -5.056 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.413 -1.209 -4.488 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.716 -0.104 -5.696 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.952 0.089 -4.352 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.853 1.498 -4.962 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.311 1.454 -3.268 1.00 0.00 H new ATOM 516 N SER A 7 -7.918 0.865 -0.377 1.00 0.00 N ATOM 517 CA SER A 7 -7.664 0.424 0.987 1.00 0.00 C ATOM 518 C SER A 7 -8.701 -0.613 1.420 1.00 0.00 C ATOM 519 O SER A 7 -8.364 -1.634 2.026 1.00 0.00 O ATOM 520 CB SER A 7 -7.690 1.646 1.921 1.00 0.00 C ATOM 521 OG SER A 7 -7.360 1.300 3.256 1.00 0.00 O ATOM 0 H SER A 7 -7.974 1.879 -0.473 1.00 0.00 H new ATOM 0 HA SER A 7 -6.683 -0.049 1.040 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.988 2.396 1.557 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.681 2.099 1.898 1.00 0.00 H new ATOM 0 HG SER A 7 -7.386 2.103 3.818 1.00 0.00 H new ATOM 527 N SER A 8 -9.961 -0.354 1.078 1.00 0.00 N ATOM 528 CA SER A 8 -11.048 -1.263 1.406 1.00 0.00 C ATOM 529 C SER A 8 -10.793 -2.633 0.788 1.00 0.00 C ATOM 530 O SER A 8 -10.993 -3.658 1.430 1.00 0.00 O ATOM 531 CB SER A 8 -12.384 -0.702 0.907 1.00 0.00 C ATOM 532 OG SER A 8 -13.461 -1.582 1.207 1.00 0.00 O ATOM 0 H SER A 8 -10.252 0.482 0.572 1.00 0.00 H new ATOM 0 HA SER A 8 -11.097 -1.368 2.490 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.567 0.269 1.367 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.333 -0.541 -0.170 1.00 0.00 H new ATOM 0 HG SER A 8 -14.300 -1.197 0.878 1.00 0.00 H new ATOM 538 N SER A 9 -10.349 -2.643 -0.459 1.00 0.00 N ATOM 539 CA SER A 9 -10.063 -3.885 -1.161 1.00 0.00 C ATOM 540 C SER A 9 -8.772 -4.517 -0.650 1.00 0.00 C ATOM 541 O SER A 9 -8.693 -5.732 -0.516 1.00 0.00 O ATOM 542 CB SER A 9 -9.984 -3.624 -2.663 1.00 0.00 C ATOM 543 OG SER A 9 -11.181 -3.010 -3.117 1.00 0.00 O ATOM 0 H SER A 9 -10.178 -1.801 -1.008 1.00 0.00 H new ATOM 0 HA SER A 9 -10.872 -4.589 -0.969 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.131 -2.982 -2.884 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.823 -4.562 -3.195 1.00 0.00 H new ATOM 0 HG SER A 9 -11.119 -2.845 -4.081 1.00 0.00 H new ATOM 549 N CYS A 10 -7.773 -3.691 -0.360 1.00 0.00 N ATOM 550 CA CYS A 10 -6.489 -4.176 0.139 1.00 0.00 C ATOM 551 C CYS A 10 -6.661 -4.931 1.456 1.00 0.00 C ATOM 552 O CYS A 10 -6.029 -5.960 1.677 1.00 0.00 O ATOM 553 CB CYS A 10 -5.509 -3.017 0.336 1.00 0.00 C ATOM 554 SG CYS A 10 -5.084 -2.116 -1.191 1.00 0.00 S ATOM 0 H CYS A 10 -7.827 -2.678 -0.462 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.085 -4.860 -0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.937 -2.314 1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.593 -3.405 0.781 1.00 0.00 H new ATOM 559 N CYS A 11 -7.501 -4.409 2.332 1.00 0.00 N ATOM 560 CA CYS A 11 -7.731 -5.039 3.625 1.00 0.00 C ATOM 561 C CYS A 11 -8.731 -6.184 3.506 1.00 0.00 C ATOM 562 O CYS A 11 -8.584 -7.223 4.147 1.00 0.00 O ATOM 563 CB CYS A 11 -8.226 -4.004 4.638 1.00 0.00 C ATOM 564 SG CYS A 11 -8.424 -4.653 6.327 1.00 0.00 S ATOM 0 H CYS A 11 -8.035 -3.554 2.175 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.785 -5.451 3.975 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.525 -3.170 4.661 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.183 -3.607 4.298 1.00 0.00 H new ATOM 569 N LYS A 12 -9.756 -5.978 2.688 1.00 0.00 N ATOM 570 CA LYS A 12 -10.804 -6.974 2.481 1.00 0.00 C ATOM 571 C LYS A 12 -10.286 -8.192 1.737 1.00 0.00 C ATOM 572 O LYS A 12 -10.609 -9.330 2.085 1.00 0.00 O ATOM 573 CB LYS A 12 -11.945 -6.343 1.690 1.00 0.00 C ATOM 574 CG LYS A 12 -13.190 -7.199 1.557 1.00 0.00 C ATOM 575 CD LYS A 12 -14.401 -6.374 1.119 1.00 0.00 C ATOM 576 CE LYS A 12 -14.176 -5.650 -0.207 1.00 0.00 C ATOM 577 NZ LYS A 12 -13.452 -4.353 -0.046 1.00 0.00 N ATOM 0 H LYS A 12 -9.885 -5.121 2.151 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.154 -7.305 3.459 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.220 -5.402 2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.582 -6.100 0.691 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.010 -7.993 0.832 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.404 -7.681 2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.267 -7.029 1.027 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.635 -5.642 1.892 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.608 -6.296 -0.876 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.139 -5.466 -0.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.432 -3.851 -0.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.941 -3.768 0.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.478 -4.536 0.270 1.00 0.00 H new ATOM 591 N TRP A 13 -9.506 -7.952 0.702 1.00 0.00 N ATOM 592 CA TRP A 13 -8.971 -9.031 -0.100 1.00 0.00 C ATOM 593 C TRP A 13 -7.447 -8.977 -0.160 1.00 0.00 C ATOM 594 O TRP A 13 -6.762 -9.941 0.183 1.00 0.00 O ATOM 595 CB TRP A 13 -9.540 -8.958 -1.520 1.00 0.00 C ATOM 596 CG TRP A 13 -11.031 -9.096 -1.592 1.00 0.00 C ATOM 597 CD1 TRP A 13 -11.803 -10.028 -0.961 1.00 0.00 C ATOM 598 CD2 TRP A 13 -11.930 -8.275 -2.349 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.126 -9.834 -1.276 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.229 -8.768 -2.128 1.00 0.00 C ATOM 601 CE3 TRP A 13 -11.760 -7.173 -3.190 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.353 -8.195 -2.720 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -12.877 -6.606 -3.777 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.157 -7.117 -3.540 1.00 0.00 C ATOM 0 H TRP A 13 -9.229 -7.019 0.397 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.263 -9.971 0.368 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.252 -8.006 -1.966 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.084 -9.743 -2.123 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.429 -10.804 -0.310 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -13.906 -10.394 -0.931 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -10.775 -6.771 -3.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.343 -8.587 -2.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.758 -5.754 -4.430 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.008 -6.651 -4.014 1.00 0.00 H new ATOM 615 N GLY A 14 -6.935 -7.843 -0.607 1.00 0.00 N ATOM 616 CA GLY A 14 -5.510 -7.646 -0.734 1.00 0.00 C ATOM 617 C GLY A 14 -5.190 -6.810 -1.952 1.00 0.00 C ATOM 618 O GLY A 14 -6.089 -6.493 -2.731 1.00 0.00 O ATOM 0 H GLY A 14 -7.496 -7.040 -0.890 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.125 -7.156 0.160 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.010 -8.612 -0.809 1.00 0.00 H new ATOM 622 N CYS A 15 -3.931 -6.443 -2.117 1.00 0.00 N ATOM 623 CA CYS A 15 -3.515 -5.629 -3.249 1.00 0.00 C ATOM 624 C CYS A 15 -2.100 -5.983 -3.686 1.00 0.00 C ATOM 625 O CYS A 15 -1.244 -6.326 -2.858 1.00 0.00 O ATOM 626 CB CYS A 15 -3.591 -4.139 -2.895 1.00 0.00 C ATOM 627 SG CYS A 15 -5.283 -3.503 -2.659 1.00 0.00 S ATOM 0 H CYS A 15 -3.176 -6.696 -1.480 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.195 -5.835 -4.076 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.021 -3.966 -1.982 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.108 -3.566 -3.686 1.00 0.00 H new ATOM 632 N SER A 16 -1.867 -5.893 -4.990 1.00 0.00 N ATOM 633 CA SER A 16 -0.569 -6.187 -5.576 1.00 0.00 C ATOM 634 C SER A 16 0.228 -4.900 -5.718 1.00 0.00 C ATOM 635 O SER A 16 -0.317 -3.806 -5.558 1.00 0.00 O ATOM 636 CB SER A 16 -0.749 -6.848 -6.942 1.00 0.00 C ATOM 637 OG SER A 16 -1.841 -7.749 -6.925 1.00 0.00 O ATOM 0 H SER A 16 -2.574 -5.614 -5.670 1.00 0.00 H new ATOM 0 HA SER A 16 -0.027 -6.873 -4.925 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.914 -6.084 -7.702 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.162 -7.379 -7.217 1.00 0.00 H new ATOM 0 HG SER A 16 -2.680 -7.247 -6.988 1.00 0.00 H new ATOM 643 N LYS A 17 1.516 -5.030 -6.021 1.00 0.00 N ATOM 644 CA LYS A 17 2.378 -3.867 -6.186 1.00 0.00 C ATOM 645 C LYS A 17 1.805 -2.913 -7.205 1.00 0.00 C ATOM 646 O LYS A 17 1.894 -1.710 -7.052 1.00 0.00 O ATOM 647 CB LYS A 17 3.776 -4.266 -6.644 1.00 0.00 C ATOM 648 CG LYS A 17 4.664 -3.062 -6.945 1.00 0.00 C ATOM 649 CD LYS A 17 6.058 -3.457 -7.391 1.00 0.00 C ATOM 650 CE LYS A 17 6.737 -2.325 -8.155 1.00 0.00 C ATOM 651 NZ LYS A 17 6.620 -1.011 -7.457 1.00 0.00 N ATOM 0 H LYS A 17 1.984 -5.926 -6.157 1.00 0.00 H new ATOM 0 HA LYS A 17 2.439 -3.384 -5.211 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.246 -4.875 -5.872 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.698 -4.887 -7.537 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.197 -2.457 -7.722 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.736 -2.438 -6.055 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.659 -3.723 -6.521 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.002 -4.343 -8.023 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.791 -2.566 -8.294 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.295 -2.245 -9.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.169 -0.294 -7.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.621 -0.724 -7.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.989 -1.098 -6.489 1.00 0.00 H new ATOM 665 N SER A 18 1.229 -3.465 -8.241 1.00 0.00 N ATOM 666 CA SER A 18 0.642 -2.667 -9.306 1.00 0.00 C ATOM 667 C SER A 18 -0.415 -1.697 -8.764 1.00 0.00 C ATOM 668 O SER A 18 -0.342 -0.481 -8.986 1.00 0.00 O ATOM 669 CB SER A 18 0.034 -3.603 -10.347 1.00 0.00 C ATOM 670 OG SER A 18 -0.305 -4.847 -9.752 1.00 0.00 O ATOM 0 H SER A 18 1.149 -4.473 -8.378 1.00 0.00 H new ATOM 0 HA SER A 18 1.423 -2.062 -9.767 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.855 -3.146 -10.782 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.742 -3.762 -11.161 1.00 0.00 H new ATOM 0 HG SER A 18 -1.278 -4.907 -9.651 1.00 0.00 H new ATOM 676 N GLU A 19 -1.378 -2.246 -8.038 1.00 0.00 N ATOM 677 CA GLU A 19 -2.456 -1.460 -7.459 1.00 0.00 C ATOM 678 C GLU A 19 -1.932 -0.444 -6.457 1.00 0.00 C ATOM 679 O GLU A 19 -2.362 0.708 -6.441 1.00 0.00 O ATOM 680 CB GLU A 19 -3.478 -2.378 -6.777 1.00 0.00 C ATOM 681 CG GLU A 19 -4.203 -3.303 -7.738 1.00 0.00 C ATOM 682 CD GLU A 19 -3.440 -4.583 -7.987 1.00 0.00 C ATOM 683 OE1 GLU A 19 -3.426 -5.445 -7.086 1.00 0.00 O ATOM 684 OE2 GLU A 19 -2.816 -4.710 -9.059 1.00 0.00 O ATOM 0 H GLU A 19 -1.434 -3.244 -7.835 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.939 -0.918 -8.272 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.968 -2.978 -6.023 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.212 -1.765 -6.253 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.188 -3.542 -7.336 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.362 -2.787 -8.685 1.00 0.00 H new ATOM 691 N ILE A 20 -1.017 -0.881 -5.612 1.00 0.00 N ATOM 692 CA ILE A 20 -0.456 -0.016 -4.588 1.00 0.00 C ATOM 693 C ILE A 20 0.457 1.061 -5.177 1.00 0.00 C ATOM 694 O ILE A 20 0.380 2.225 -4.792 1.00 0.00 O ATOM 695 CB ILE A 20 0.315 -0.846 -3.551 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.537 -2.026 -3.071 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.702 0.024 -2.373 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.186 -2.955 -2.119 1.00 0.00 C ATOM 0 H ILE A 20 -0.645 -1.831 -5.614 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.291 0.490 -4.103 1.00 0.00 H new ATOM 0 HB ILE A 20 1.219 -1.235 -4.019 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.430 -1.641 -2.579 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.871 -2.597 -3.937 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.248 -0.574 -1.643 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.334 0.843 -2.717 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.197 0.430 -1.909 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.481 -3.765 -1.824 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.064 -3.371 -2.613 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.496 -2.400 -1.234 1.00 0.00 H new ATOM 710 N SER A 21 1.315 0.670 -6.110 1.00 0.00 N ATOM 711 CA SER A 21 2.238 1.605 -6.743 1.00 0.00 C ATOM 712 C SER A 21 1.494 2.648 -7.569 1.00 0.00 C ATOM 713 O SER A 21 2.038 3.710 -7.869 1.00 0.00 O ATOM 714 CB SER A 21 3.264 0.872 -7.610 1.00 0.00 C ATOM 715 OG SER A 21 4.134 0.093 -6.804 1.00 0.00 O ATOM 0 H SER A 21 1.392 -0.290 -6.446 1.00 0.00 H new ATOM 0 HA SER A 21 2.771 2.121 -5.945 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.751 0.230 -8.326 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.843 1.594 -8.187 1.00 0.00 H new ATOM 0 HG SER A 21 4.796 0.677 -6.378 1.00 0.00 H new ATOM 721 N SER A 22 0.243 2.359 -7.916 1.00 0.00 N ATOM 722 CA SER A 22 -0.559 3.306 -8.678 1.00 0.00 C ATOM 723 C SER A 22 -0.831 4.565 -7.852 1.00 0.00 C ATOM 724 O SER A 22 -1.309 5.572 -8.370 1.00 0.00 O ATOM 725 CB SER A 22 -1.875 2.666 -9.124 1.00 0.00 C ATOM 726 OG SER A 22 -1.641 1.591 -10.018 1.00 0.00 O ATOM 0 H SER A 22 -0.232 1.486 -7.684 1.00 0.00 H new ATOM 0 HA SER A 22 0.003 3.590 -9.568 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.422 2.306 -8.253 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.502 3.415 -9.607 1.00 0.00 H new ATOM 0 HG SER A 22 -1.319 0.813 -9.517 1.00 0.00 H new ATOM 732 N LEU A 23 -0.520 4.490 -6.565 1.00 0.00 N ATOM 733 CA LEU A 23 -0.721 5.610 -5.652 1.00 0.00 C ATOM 734 C LEU A 23 0.607 6.205 -5.181 1.00 0.00 C ATOM 735 O LEU A 23 0.684 6.788 -4.099 1.00 0.00 O ATOM 736 CB LEU A 23 -1.524 5.145 -4.446 1.00 0.00 C ATOM 737 CG LEU A 23 -2.972 4.742 -4.733 1.00 0.00 C ATOM 738 CD1 LEU A 23 -3.667 4.309 -3.452 1.00 0.00 C ATOM 739 CD2 LEU A 23 -3.728 5.889 -5.387 1.00 0.00 C ATOM 0 H LEU A 23 -0.124 3.659 -6.126 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.264 6.387 -6.191 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.011 4.295 -3.996 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.528 5.944 -3.704 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.963 3.899 -5.424 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.696 4.026 -3.674 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.141 3.457 -3.023 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.664 5.134 -2.739 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.756 5.583 -5.583 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.727 6.752 -4.721 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.243 6.156 -6.326 1.00 0.00 H new ATOM 751 N CYS A 24 1.642 6.058 -5.992 1.00 0.00 N ATOM 752 CA CYS A 24 2.963 6.591 -5.652 1.00 0.00 C ATOM 753 C CYS A 24 3.077 8.069 -6.020 1.00 0.00 C ATOM 754 O CYS A 24 4.094 8.699 -5.634 1.00 0.00 O ATOM 755 CB CYS A 24 4.075 5.809 -6.350 1.00 0.00 C ATOM 756 SG CYS A 24 4.295 4.107 -5.742 1.00 0.00 S ATOM 757 OXT CYS A 24 2.169 8.585 -6.701 1.00 0.00 O ATOM 0 H CYS A 24 1.599 5.576 -6.890 1.00 0.00 H new ATOM 0 HA CYS A 24 3.079 6.484 -4.573 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.863 5.775 -7.419 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.014 6.349 -6.228 1.00 0.00 H new TER 762 CYS A 24