USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 132 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 SER OG : rot 39:sc= 1.08 USER MOD Single : A 12 SER OG : rot -115:sc= 1.15 USER MOD Single : A 13 GLN : amide:sc= -0.437 K(o=-0.44,f=-7.1!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.113 USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 6.034 -3.726 -2.240 1.00 0.94 N ATOM 63 CA GLY A 5 6.982 -3.049 -3.183 1.00 1.23 C ATOM 64 C GLY A 5 6.330 -2.847 -4.557 1.00 1.41 C ATOM 65 O GLY A 5 6.919 -2.253 -5.438 1.00 1.66 O ATOM 0 HA2 GLY A 5 7.284 -2.085 -2.773 1.00 1.23 H new ATOM 0 HA3 GLY A 5 7.887 -3.648 -3.289 1.00 1.23 H new ATOM 69 N GLU A 6 5.125 -3.331 -4.754 1.00 1.33 N ATOM 70 CA GLU A 6 4.455 -3.159 -6.075 1.00 1.54 C ATOM 71 C GLU A 6 4.140 -1.679 -6.322 1.00 1.57 C ATOM 72 O GLU A 6 4.733 -1.044 -7.173 1.00 1.81 O ATOM 73 CB GLU A 6 3.170 -3.994 -5.988 1.00 1.51 C ATOM 74 CG GLU A 6 3.004 -4.818 -7.269 1.00 1.78 C ATOM 75 CD GLU A 6 1.525 -5.121 -7.501 1.00 1.87 C ATOM 76 OE1 GLU A 6 0.990 -5.948 -6.784 1.00 1.85 O ATOM 77 OE2 GLU A 6 0.950 -4.512 -8.391 1.00 2.08 O ATOM 0 H GLU A 6 4.581 -3.837 -4.055 1.00 1.33 H new ATOM 0 HA GLU A 6 5.084 -3.483 -6.904 1.00 1.54 H new ATOM 0 HB2 GLU A 6 3.211 -4.654 -5.122 1.00 1.51 H new ATOM 0 HB3 GLU A 6 2.309 -3.341 -5.850 1.00 1.51 H new ATOM 0 HG2 GLU A 6 3.410 -4.271 -8.120 1.00 1.78 H new ATOM 0 HG3 GLU A 6 3.567 -5.748 -7.190 1.00 1.78 H new ATOM 84 N SER A 7 3.216 -1.126 -5.572 1.00 1.36 N ATOM 85 CA SER A 7 2.843 0.322 -5.732 1.00 1.38 C ATOM 86 C SER A 7 1.677 0.666 -4.796 1.00 1.09 C ATOM 87 O SER A 7 0.857 -0.177 -4.486 1.00 1.01 O ATOM 88 CB SER A 7 2.417 0.484 -7.195 1.00 1.64 C ATOM 89 OG SER A 7 3.541 0.883 -7.972 1.00 1.91 O ATOM 0 H SER A 7 2.697 -1.620 -4.846 1.00 1.36 H new ATOM 0 HA SER A 7 3.671 0.985 -5.482 1.00 1.38 H new ATOM 0 HB2 SER A 7 2.013 -0.455 -7.574 1.00 1.64 H new ATOM 0 HB3 SER A 7 1.624 1.227 -7.274 1.00 1.64 H new ATOM 0 HG SER A 7 4.338 0.403 -7.664 1.00 1.91 H new ATOM 95 N CYS A 8 1.600 1.892 -4.339 1.00 1.01 N ATOM 96 CA CYS A 8 0.485 2.286 -3.412 1.00 0.75 C ATOM 97 C CYS A 8 0.571 3.780 -3.083 1.00 0.85 C ATOM 98 O CYS A 8 1.622 4.385 -3.179 1.00 1.06 O ATOM 99 CB CYS A 8 0.708 1.433 -2.157 1.00 0.54 C ATOM 100 SG CYS A 8 -0.161 2.136 -0.734 1.00 0.50 S ATOM 0 H CYS A 8 2.258 2.638 -4.565 1.00 1.01 H new ATOM 0 HA CYS A 8 -0.501 2.122 -3.847 1.00 0.75 H new ATOM 0 HB2 CYS A 8 0.357 0.417 -2.336 1.00 0.54 H new ATOM 0 HB3 CYS A 8 1.774 1.369 -1.941 1.00 0.54 H new ATOM 105 N ASP A 9 -0.527 4.377 -2.699 1.00 0.78 N ATOM 106 CA ASP A 9 -0.515 5.834 -2.367 1.00 0.94 C ATOM 107 C ASP A 9 -0.716 6.035 -0.853 1.00 0.86 C ATOM 108 O ASP A 9 -0.868 5.088 -0.103 1.00 0.78 O ATOM 109 CB ASP A 9 -1.694 6.439 -3.151 1.00 1.00 C ATOM 110 CG ASP A 9 -1.861 5.738 -4.505 1.00 1.13 C ATOM 111 OD1 ASP A 9 -1.129 6.073 -5.418 1.00 1.37 O ATOM 112 OD2 ASP A 9 -2.726 4.877 -4.602 1.00 1.10 O ATOM 0 H ASP A 9 -1.433 3.919 -2.601 1.00 0.78 H new ATOM 0 HA ASP A 9 0.431 6.307 -2.630 1.00 0.94 H new ATOM 0 HB2 ASP A 9 -2.611 6.342 -2.570 1.00 1.00 H new ATOM 0 HB3 ASP A 9 -1.526 7.505 -3.306 1.00 1.00 H new ATOM 117 N ILE A 10 -0.729 7.264 -0.400 1.00 1.01 N ATOM 118 CA ILE A 10 -0.936 7.521 1.066 1.00 1.06 C ATOM 119 C ILE A 10 -2.433 7.418 1.381 1.00 0.90 C ATOM 120 O ILE A 10 -2.880 6.493 2.029 1.00 0.85 O ATOM 121 CB ILE A 10 -0.417 8.946 1.331 1.00 1.32 C ATOM 122 CG1 ILE A 10 0.899 9.188 0.582 1.00 1.53 C ATOM 123 CG2 ILE A 10 -0.177 9.120 2.830 1.00 1.48 C ATOM 124 CD1 ILE A 10 0.639 10.084 -0.636 1.00 1.63 C ATOM 0 H ILE A 10 -0.606 8.098 -0.974 1.00 1.01 H new ATOM 0 HA ILE A 10 -0.410 6.801 1.693 1.00 1.06 H new ATOM 0 HB ILE A 10 -1.160 9.662 0.980 1.00 1.32 H new ATOM 0 HG12 ILE A 10 1.625 9.659 1.245 1.00 1.53 H new ATOM 0 HG13 ILE A 10 1.328 8.238 0.263 1.00 1.53 H new ATOM 0 HG21 ILE A 10 0.191 10.127 3.025 1.00 1.48 H new ATOM 0 HG22 ILE A 10 -1.112 8.964 3.369 1.00 1.48 H new ATOM 0 HG23 ILE A 10 0.561 8.393 3.167 1.00 1.48 H new ATOM 0 HD11 ILE A 10 1.575 10.256 -1.168 1.00 1.63 H new ATOM 0 HD12 ILE A 10 -0.072 9.596 -1.302 1.00 1.63 H new ATOM 0 HD13 ILE A 10 0.230 11.038 -0.305 1.00 1.63 H new ATOM 136 N PHE A 11 -3.208 8.348 0.890 1.00 0.90 N ATOM 137 CA PHE A 11 -4.693 8.308 1.108 1.00 0.78 C ATOM 138 C PHE A 11 -5.264 7.029 0.478 1.00 0.55 C ATOM 139 O PHE A 11 -6.178 6.415 0.993 1.00 0.55 O ATOM 140 CB PHE A 11 -5.251 9.557 0.394 1.00 0.88 C ATOM 141 CG PHE A 11 -4.736 9.631 -1.031 1.00 0.94 C ATOM 142 CD1 PHE A 11 -5.387 8.928 -2.049 1.00 0.88 C ATOM 143 CD2 PHE A 11 -3.594 10.388 -1.326 1.00 1.17 C ATOM 144 CE1 PHE A 11 -4.898 8.977 -3.359 1.00 1.07 C ATOM 145 CE2 PHE A 11 -3.103 10.435 -2.632 1.00 1.32 C ATOM 146 CZ PHE A 11 -3.755 9.730 -3.651 1.00 1.27 C ATOM 0 H PHE A 11 -2.878 9.142 0.342 1.00 0.90 H new ATOM 0 HA PHE A 11 -4.958 8.305 2.165 1.00 0.78 H new ATOM 0 HB2 PHE A 11 -6.341 9.525 0.392 1.00 0.88 H new ATOM 0 HB3 PHE A 11 -4.960 10.455 0.939 1.00 0.88 H new ATOM 0 HD1 PHE A 11 -6.269 8.346 -1.824 1.00 0.88 H new ATOM 0 HD2 PHE A 11 -3.093 10.936 -0.542 1.00 1.17 H new ATOM 0 HE1 PHE A 11 -5.402 8.434 -4.145 1.00 1.07 H new ATOM 0 HE2 PHE A 11 -2.220 11.015 -2.856 1.00 1.32 H new ATOM 0 HZ PHE A 11 -3.376 9.767 -4.662 1.00 1.27 H new ATOM 156 N SER A 12 -4.709 6.636 -0.636 1.00 0.52 N ATOM 157 CA SER A 12 -5.170 5.404 -1.343 1.00 0.47 C ATOM 158 C SER A 12 -4.226 4.235 -1.008 1.00 0.40 C ATOM 159 O SER A 12 -3.185 4.061 -1.615 1.00 0.55 O ATOM 160 CB SER A 12 -5.107 5.772 -2.831 1.00 0.71 C ATOM 161 OG SER A 12 -5.035 4.588 -3.616 1.00 0.84 O ATOM 0 H SER A 12 -3.941 7.125 -1.095 1.00 0.52 H new ATOM 0 HA SER A 12 -6.172 5.086 -1.053 1.00 0.47 H new ATOM 0 HB2 SER A 12 -5.987 6.351 -3.110 1.00 0.71 H new ATOM 0 HB3 SER A 12 -4.238 6.401 -3.023 1.00 0.71 H new ATOM 0 HG SER A 12 -4.171 4.553 -4.077 1.00 0.84 H new ATOM 167 N GLN A 13 -4.579 3.438 -0.031 1.00 0.32 N ATOM 168 CA GLN A 13 -3.702 2.284 0.364 1.00 0.32 C ATOM 169 C GLN A 13 -4.074 1.036 -0.456 1.00 0.50 C ATOM 170 O GLN A 13 -5.239 0.749 -0.663 1.00 0.77 O ATOM 171 CB GLN A 13 -3.975 2.057 1.862 1.00 0.56 C ATOM 172 CG GLN A 13 -3.989 3.402 2.616 1.00 0.68 C ATOM 173 CD GLN A 13 -2.760 3.523 3.523 1.00 0.81 C ATOM 174 OE1 GLN A 13 -2.385 2.585 4.196 1.00 0.94 O ATOM 175 NE2 GLN A 13 -2.114 4.648 3.572 1.00 0.97 N ATOM 0 H GLN A 13 -5.437 3.534 0.513 1.00 0.32 H new ATOM 0 HA GLN A 13 -2.647 2.484 0.177 1.00 0.32 H new ATOM 0 HB2 GLN A 13 -4.932 1.551 1.991 1.00 0.56 H new ATOM 0 HB3 GLN A 13 -3.210 1.405 2.283 1.00 0.56 H new ATOM 0 HG2 GLN A 13 -4.004 4.225 1.902 1.00 0.68 H new ATOM 0 HG3 GLN A 13 -4.898 3.481 3.213 1.00 0.68 H new ATOM 0 HE21 GLN A 13 -2.425 5.439 3.009 1.00 0.97 H new ATOM 0 HE22 GLN A 13 -1.296 4.740 4.174 1.00 0.97 H new ATOM 184 N ASN A 14 -3.099 0.293 -0.931 1.00 0.51 N ATOM 185 CA ASN A 14 -3.414 -0.924 -1.745 1.00 0.80 C ATOM 186 C ASN A 14 -2.929 -2.209 -1.045 1.00 0.85 C ATOM 187 O ASN A 14 -2.543 -3.164 -1.692 1.00 1.10 O ATOM 188 CB ASN A 14 -2.665 -0.703 -3.068 1.00 0.94 C ATOM 189 CG ASN A 14 -3.633 -0.846 -4.245 1.00 1.24 C ATOM 190 OD1 ASN A 14 -4.199 -1.898 -4.455 1.00 1.46 O ATOM 191 ND2 ASN A 14 -3.848 0.171 -5.029 1.00 1.46 N ATOM 0 H ASN A 14 -2.106 0.476 -0.790 1.00 0.51 H new ATOM 0 HA ASN A 14 -4.487 -1.054 -1.890 1.00 0.80 H new ATOM 0 HB2 ASN A 14 -2.211 0.288 -3.078 1.00 0.94 H new ATOM 0 HB3 ASN A 14 -1.855 -1.426 -3.162 1.00 0.94 H new ATOM 0 HD21 ASN A 14 -4.490 0.081 -5.816 1.00 1.46 H new ATOM 0 HD22 ASN A 14 -3.374 1.057 -4.856 1.00 1.46 H new ATOM 198 N CYS A 15 -2.963 -2.253 0.265 1.00 0.80 N ATOM 199 CA CYS A 15 -2.515 -3.495 0.984 1.00 0.92 C ATOM 200 C CYS A 15 -3.737 -4.246 1.538 1.00 1.19 C ATOM 201 O CYS A 15 -4.275 -3.886 2.570 1.00 1.27 O ATOM 202 CB CYS A 15 -1.606 -3.012 2.122 1.00 0.83 C ATOM 203 SG CYS A 15 0.102 -2.906 1.523 1.00 0.74 S ATOM 0 H CYS A 15 -3.278 -1.492 0.866 1.00 0.80 H new ATOM 0 HA CYS A 15 -1.987 -4.184 0.325 1.00 0.92 H new ATOM 0 HB2 CYS A 15 -1.939 -2.038 2.480 1.00 0.83 H new ATOM 0 HB3 CYS A 15 -1.665 -3.699 2.966 1.00 0.83 H new ATOM 208 N CYS A 16 -4.172 -5.291 0.858 1.00 1.38 N ATOM 209 CA CYS A 16 -5.370 -6.083 1.332 1.00 1.67 C ATOM 210 C CYS A 16 -5.253 -6.397 2.820 1.00 1.74 C ATOM 211 O CYS A 16 -6.232 -6.408 3.537 1.00 1.95 O ATOM 212 CB CYS A 16 -5.388 -7.400 0.532 1.00 1.84 C ATOM 213 SG CYS A 16 -6.835 -7.431 -0.556 1.00 2.25 S ATOM 0 H CYS A 16 -3.750 -5.631 -0.006 1.00 1.38 H new ATOM 0 HA CYS A 16 -6.285 -5.510 1.179 1.00 1.67 H new ATOM 0 HB2 CYS A 16 -4.476 -7.492 -0.057 1.00 1.84 H new ATOM 0 HB3 CYS A 16 -5.414 -8.251 1.213 1.00 1.84 H new ATOM 0 HG CYS A 16 -6.846 -8.542 -1.231 1.00 2.25 H new ATOM 218 N VAL A 17 -4.062 -6.655 3.282 1.00 1.62 N ATOM 219 CA VAL A 17 -3.873 -6.973 4.732 1.00 1.75 C ATOM 220 C VAL A 17 -2.605 -6.299 5.280 1.00 1.56 C ATOM 221 O VAL A 17 -1.757 -6.943 5.872 1.00 1.60 O ATOM 222 CB VAL A 17 -3.768 -8.509 4.811 1.00 1.94 C ATOM 223 CG1 VAL A 17 -5.138 -9.136 4.540 1.00 2.22 C ATOM 224 CG2 VAL A 17 -2.767 -9.032 3.773 1.00 1.79 C ATOM 0 H VAL A 17 -3.209 -6.660 2.722 1.00 1.62 H new ATOM 0 HA VAL A 17 -4.700 -6.601 5.337 1.00 1.75 H new ATOM 0 HB VAL A 17 -3.425 -8.780 5.810 1.00 1.94 H new ATOM 0 HG11 VAL A 17 -5.059 -10.222 4.597 1.00 2.22 H new ATOM 0 HG12 VAL A 17 -5.853 -8.785 5.284 1.00 2.22 H new ATOM 0 HG13 VAL A 17 -5.479 -8.849 3.545 1.00 2.22 H new ATOM 0 HG21 VAL A 17 -2.705 -10.118 3.842 1.00 1.79 H new ATOM 0 HG22 VAL A 17 -3.099 -8.751 2.774 1.00 1.79 H new ATOM 0 HG23 VAL A 17 -1.785 -8.600 3.964 1.00 1.79 H new ATOM 234 N GLY A 18 -2.471 -5.003 5.100 1.00 1.40 N ATOM 235 CA GLY A 18 -1.251 -4.298 5.628 1.00 1.29 C ATOM 236 C GLY A 18 -1.406 -2.771 5.534 1.00 1.21 C ATOM 237 O GLY A 18 -2.269 -2.262 4.845 1.00 1.20 O ATOM 0 H GLY A 18 -3.144 -4.408 4.617 1.00 1.40 H new ATOM 0 HA2 GLY A 18 -1.082 -4.586 6.666 1.00 1.29 H new ATOM 0 HA3 GLY A 18 -0.373 -4.612 5.063 1.00 1.29 H new ATOM 241 N THR A 19 -0.557 -2.039 6.218 1.00 1.23 N ATOM 242 CA THR A 19 -0.620 -0.537 6.178 1.00 1.23 C ATOM 243 C THR A 19 0.101 -0.010 4.926 1.00 0.91 C ATOM 244 O THR A 19 0.772 -0.755 4.233 1.00 0.83 O ATOM 245 CB THR A 19 0.102 -0.072 7.453 1.00 1.55 C ATOM 246 OG1 THR A 19 1.208 -0.930 7.712 1.00 1.59 O ATOM 247 CG2 THR A 19 -0.864 -0.117 8.638 1.00 1.93 C ATOM 0 H THR A 19 0.184 -2.419 6.808 1.00 1.23 H new ATOM 0 HA THR A 19 -1.645 -0.167 6.134 1.00 1.23 H new ATOM 0 HB THR A 19 0.456 0.949 7.314 1.00 1.55 H new ATOM 0 HG1 THR A 19 1.670 -0.633 8.524 1.00 1.59 H new ATOM 0 HG21 THR A 19 -0.349 0.213 9.540 1.00 1.93 H new ATOM 0 HG22 THR A 19 -1.711 0.541 8.442 1.00 1.93 H new ATOM 0 HG23 THR A 19 -1.222 -1.137 8.777 1.00 1.93 H new ATOM 255 N CYS A 20 -0.041 1.260 4.607 1.00 0.80 N ATOM 256 CA CYS A 20 0.639 1.786 3.373 1.00 0.67 C ATOM 257 C CYS A 20 1.018 3.274 3.469 1.00 0.88 C ATOM 258 O CYS A 20 1.106 3.929 2.452 1.00 0.90 O ATOM 259 CB CYS A 20 -0.387 1.601 2.254 1.00 0.44 C ATOM 260 SG CYS A 20 0.449 0.961 0.789 1.00 0.77 S ATOM 0 H CYS A 20 -0.586 1.942 5.135 1.00 0.80 H new ATOM 0 HA CYS A 20 1.577 1.255 3.211 1.00 0.67 H new ATOM 0 HB2 CYS A 20 -1.170 0.912 2.571 1.00 0.44 H new ATOM 0 HB3 CYS A 20 -0.871 2.551 2.026 1.00 0.44 H new ATOM 265 N ALA A 21 1.247 3.806 4.657 1.00 1.10 N ATOM 266 CA ALA A 21 1.621 5.269 4.805 1.00 1.34 C ATOM 267 C ALA A 21 2.288 5.826 3.529 1.00 1.36 C ATOM 268 O ALA A 21 1.802 6.763 2.928 1.00 1.39 O ATOM 269 CB ALA A 21 2.597 5.310 5.986 1.00 1.62 C ATOM 0 H ALA A 21 1.192 3.291 5.536 1.00 1.10 H new ATOM 0 HA ALA A 21 0.739 5.888 4.970 1.00 1.34 H new ATOM 0 HB1 ALA A 21 2.916 6.338 6.159 1.00 1.62 H new ATOM 0 HB2 ALA A 21 2.103 4.928 6.880 1.00 1.62 H new ATOM 0 HB3 ALA A 21 3.467 4.693 5.761 1.00 1.62 H new ATOM 275 N PHE A 22 3.380 5.239 3.109 1.00 1.41 N ATOM 276 CA PHE A 22 4.066 5.709 1.861 1.00 1.53 C ATOM 277 C PHE A 22 4.585 4.509 1.037 1.00 1.42 C ATOM 278 O PHE A 22 5.418 4.664 0.165 1.00 1.57 O ATOM 279 CB PHE A 22 5.225 6.581 2.350 1.00 1.83 C ATOM 280 CG PHE A 22 5.004 8.012 1.893 1.00 1.99 C ATOM 281 CD1 PHE A 22 5.402 8.413 0.609 1.00 2.25 C ATOM 282 CD2 PHE A 22 4.397 8.940 2.751 1.00 2.18 C ATOM 283 CE1 PHE A 22 5.194 9.731 0.188 1.00 2.55 C ATOM 284 CE2 PHE A 22 4.191 10.259 2.328 1.00 2.48 C ATOM 285 CZ PHE A 22 4.589 10.654 1.047 1.00 2.60 C ATOM 0 H PHE A 22 3.829 4.452 3.576 1.00 1.41 H new ATOM 0 HA PHE A 22 3.392 6.260 1.205 1.00 1.53 H new ATOM 0 HB2 PHE A 22 5.292 6.541 3.437 1.00 1.83 H new ATOM 0 HB3 PHE A 22 6.170 6.204 1.958 1.00 1.83 H new ATOM 0 HD1 PHE A 22 5.870 7.703 -0.056 1.00 2.25 H new ATOM 0 HD2 PHE A 22 4.088 8.637 3.740 1.00 2.18 H new ATOM 0 HE1 PHE A 22 5.501 10.036 -0.802 1.00 2.55 H new ATOM 0 HE2 PHE A 22 3.724 10.972 2.992 1.00 2.48 H new ATOM 0 HZ PHE A 22 4.429 11.671 0.721 1.00 2.60 H new ATOM 295 N ILE A 23 4.085 3.318 1.309 1.00 1.18 N ATOM 296 CA ILE A 23 4.529 2.086 0.553 1.00 1.07 C ATOM 297 C ILE A 23 3.691 0.874 0.997 1.00 0.79 C ATOM 298 O ILE A 23 3.258 0.800 2.129 1.00 0.77 O ATOM 299 CB ILE A 23 6.027 1.838 0.885 1.00 1.23 C ATOM 300 CG1 ILE A 23 6.501 2.701 2.066 1.00 1.42 C ATOM 301 CG2 ILE A 23 6.879 2.162 -0.347 1.00 1.41 C ATOM 302 CD1 ILE A 23 7.762 2.084 2.678 1.00 1.55 C ATOM 0 H ILE A 23 3.383 3.144 2.028 1.00 1.18 H new ATOM 0 HA ILE A 23 4.395 2.228 -0.519 1.00 1.07 H new ATOM 0 HB ILE A 23 6.139 0.791 1.165 1.00 1.23 H new ATOM 0 HG12 ILE A 23 6.708 3.716 1.728 1.00 1.42 H new ATOM 0 HG13 ILE A 23 5.715 2.769 2.818 1.00 1.42 H new ATOM 0 HG21 ILE A 23 7.931 1.989 -0.118 1.00 1.41 H new ATOM 0 HG22 ILE A 23 6.578 1.521 -1.176 1.00 1.41 H new ATOM 0 HG23 ILE A 23 6.735 3.206 -0.625 1.00 1.41 H new ATOM 0 HD11 ILE A 23 8.097 2.696 3.515 1.00 1.55 H new ATOM 0 HD12 ILE A 23 7.540 1.077 3.031 1.00 1.55 H new ATOM 0 HD13 ILE A 23 8.548 2.039 1.924 1.00 1.55 H new ATOM 314 N CYS A 24 3.464 -0.081 0.118 1.00 0.65 N ATOM 315 CA CYS A 24 2.652 -1.286 0.508 1.00 0.39 C ATOM 316 C CYS A 24 3.560 -2.498 0.738 1.00 0.32 C ATOM 317 O CYS A 24 4.444 -2.783 -0.052 1.00 0.46 O ATOM 318 CB CYS A 24 1.704 -1.549 -0.673 1.00 0.46 C ATOM 319 SG CYS A 24 -0.002 -1.683 -0.080 1.00 0.82 S ATOM 0 H CYS A 24 3.803 -0.079 -0.844 1.00 0.65 H new ATOM 0 HA CYS A 24 2.106 -1.115 1.436 1.00 0.39 H new ATOM 0 HB2 CYS A 24 1.783 -0.741 -1.400 1.00 0.46 H new ATOM 0 HB3 CYS A 24 1.993 -2.467 -1.185 1.00 0.46 H new ATOM 324 N ILE A 25 3.342 -3.217 1.813 1.00 0.33 N ATOM 325 CA ILE A 25 4.180 -4.422 2.110 1.00 0.40 C ATOM 326 C ILE A 25 3.280 -5.662 2.277 1.00 0.53 C ATOM 327 O ILE A 25 3.237 -6.282 3.324 1.00 0.83 O ATOM 328 CB ILE A 25 4.912 -4.092 3.422 1.00 0.66 C ATOM 329 CG1 ILE A 25 5.720 -2.801 3.258 1.00 0.81 C ATOM 330 CG2 ILE A 25 5.867 -5.234 3.784 1.00 0.83 C ATOM 331 CD1 ILE A 25 5.342 -1.814 4.366 1.00 1.17 C ATOM 0 H ILE A 25 2.616 -3.020 2.501 1.00 0.33 H new ATOM 0 HA ILE A 25 4.882 -4.648 1.308 1.00 0.40 H new ATOM 0 HB ILE A 25 4.174 -3.964 4.214 1.00 0.66 H new ATOM 0 HG12 ILE A 25 6.787 -3.020 3.301 1.00 0.81 H new ATOM 0 HG13 ILE A 25 5.524 -2.359 2.281 1.00 0.81 H new ATOM 0 HG21 ILE A 25 6.383 -4.996 4.714 1.00 0.83 H new ATOM 0 HG22 ILE A 25 5.300 -6.156 3.910 1.00 0.83 H new ATOM 0 HG23 ILE A 25 6.598 -5.364 2.986 1.00 0.83 H new ATOM 0 HD11 ILE A 25 5.918 -0.896 4.248 1.00 1.17 H new ATOM 0 HD12 ILE A 25 4.278 -1.586 4.302 1.00 1.17 H new ATOM 0 HD13 ILE A 25 5.561 -2.257 5.338 1.00 1.17 H new