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 180:sc= 0 USER MOD Single : A 12 SER OG : rot -103:sc= 1.26 USER MOD Single : A 13 GLN : amide:sc= -0.973 K(o=-0.97,f=-9.5!) USER MOD Single : A 14 ASN : amide:sc= -0.0763 K(o=-0.076,f=-1.8!) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.134 USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 5.805 -4.054 -1.854 1.00 0.38 N ATOM 63 CA GLY A 5 6.742 -3.325 -2.766 1.00 0.39 C ATOM 64 C GLY A 5 5.973 -2.712 -3.943 1.00 0.32 C ATOM 65 O GLY A 5 6.469 -1.825 -4.610 1.00 0.38 O ATOM 0 HA2 GLY A 5 7.260 -2.541 -2.214 1.00 0.39 H new ATOM 0 HA3 GLY A 5 7.504 -4.010 -3.138 1.00 0.39 H new ATOM 69 N GLU A 6 4.775 -3.181 -4.215 1.00 0.26 N ATOM 70 CA GLU A 6 3.988 -2.624 -5.356 1.00 0.23 C ATOM 71 C GLU A 6 3.660 -1.137 -5.128 1.00 0.22 C ATOM 72 O GLU A 6 3.855 -0.600 -4.050 1.00 0.30 O ATOM 73 CB GLU A 6 2.704 -3.461 -5.408 1.00 0.26 C ATOM 74 CG GLU A 6 2.361 -3.790 -6.867 1.00 0.31 C ATOM 75 CD GLU A 6 1.434 -2.715 -7.438 1.00 0.34 C ATOM 76 OE1 GLU A 6 0.242 -2.796 -7.195 1.00 0.58 O ATOM 77 OE2 GLU A 6 1.936 -1.826 -8.107 1.00 0.38 O ATOM 0 H GLU A 6 4.312 -3.925 -3.694 1.00 0.26 H new ATOM 0 HA GLU A 6 4.546 -2.674 -6.291 1.00 0.23 H new ATOM 0 HB2 GLU A 6 2.835 -4.381 -4.838 1.00 0.26 H new ATOM 0 HB3 GLU A 6 1.883 -2.914 -4.945 1.00 0.26 H new ATOM 0 HG2 GLU A 6 3.274 -3.848 -7.460 1.00 0.31 H new ATOM 0 HG3 GLU A 6 1.880 -4.766 -6.926 1.00 0.31 H new ATOM 84 N SER A 7 3.158 -0.470 -6.138 1.00 0.22 N ATOM 85 CA SER A 7 2.813 0.981 -5.997 1.00 0.22 C ATOM 86 C SER A 7 1.643 1.182 -5.028 1.00 0.22 C ATOM 87 O SER A 7 0.886 0.269 -4.746 1.00 0.29 O ATOM 88 CB SER A 7 2.416 1.437 -7.399 1.00 0.26 C ATOM 89 OG SER A 7 2.777 2.803 -7.559 1.00 0.42 O ATOM 0 H SER A 7 2.971 -0.869 -7.058 1.00 0.22 H new ATOM 0 HA SER A 7 3.651 1.550 -5.595 1.00 0.22 H new ATOM 0 HB2 SER A 7 2.915 0.825 -8.150 1.00 0.26 H new ATOM 0 HB3 SER A 7 1.343 1.311 -7.547 1.00 0.26 H new ATOM 0 HG SER A 7 2.527 3.104 -8.457 1.00 0.42 H new ATOM 95 N CYS A 8 1.493 2.378 -4.514 1.00 0.23 N ATOM 96 CA CYS A 8 0.380 2.665 -3.554 1.00 0.26 C ATOM 97 C CYS A 8 0.480 4.107 -3.049 1.00 0.25 C ATOM 98 O CYS A 8 1.540 4.704 -3.059 1.00 0.35 O ATOM 99 CB CYS A 8 0.593 1.679 -2.403 1.00 0.35 C ATOM 100 SG CYS A 8 -0.268 2.248 -0.917 1.00 0.28 S ATOM 0 H CYS A 8 2.098 3.174 -4.719 1.00 0.23 H new ATOM 0 HA CYS A 8 -0.603 2.555 -4.011 1.00 0.26 H new ATOM 0 HB2 CYS A 8 0.227 0.693 -2.688 1.00 0.35 H new ATOM 0 HB3 CYS A 8 1.658 1.576 -2.197 1.00 0.35 H new ATOM 105 N ASP A 9 -0.612 4.670 -2.608 1.00 0.27 N ATOM 106 CA ASP A 9 -0.580 6.074 -2.102 1.00 0.32 C ATOM 107 C ASP A 9 -0.814 6.095 -0.582 1.00 0.29 C ATOM 108 O ASP A 9 -0.941 5.064 0.053 1.00 0.38 O ATOM 109 CB ASP A 9 -1.727 6.787 -2.836 1.00 0.43 C ATOM 110 CG ASP A 9 -1.812 6.307 -4.289 1.00 0.54 C ATOM 111 OD1 ASP A 9 -1.016 6.766 -5.088 1.00 0.70 O ATOM 112 OD2 ASP A 9 -2.676 5.491 -4.574 1.00 0.60 O ATOM 0 H ASP A 9 -1.526 4.219 -2.576 1.00 0.27 H new ATOM 0 HA ASP A 9 0.380 6.557 -2.281 1.00 0.32 H new ATOM 0 HB2 ASP A 9 -2.670 6.592 -2.326 1.00 0.43 H new ATOM 0 HB3 ASP A 9 -1.568 7.865 -2.811 1.00 0.43 H new ATOM 117 N ILE A 10 -0.883 7.263 0.000 1.00 0.30 N ATOM 118 CA ILE A 10 -1.124 7.354 1.478 1.00 0.33 C ATOM 119 C ILE A 10 -2.617 7.123 1.747 1.00 0.31 C ATOM 120 O ILE A 10 -3.011 6.114 2.300 1.00 0.41 O ATOM 121 CB ILE A 10 -0.702 8.775 1.896 1.00 0.39 C ATOM 122 CG1 ILE A 10 0.604 9.174 1.194 1.00 0.45 C ATOM 123 CG2 ILE A 10 -0.482 8.811 3.408 1.00 0.45 C ATOM 124 CD1 ILE A 10 0.304 10.209 0.102 1.00 0.54 C ATOM 0 H ILE A 10 -0.784 8.158 -0.479 1.00 0.30 H new ATOM 0 HA ILE A 10 -0.561 6.610 2.041 1.00 0.33 H new ATOM 0 HB ILE A 10 -1.489 9.473 1.611 1.00 0.39 H new ATOM 0 HG12 ILE A 10 1.307 9.587 1.918 1.00 0.45 H new ATOM 0 HG13 ILE A 10 1.077 8.295 0.756 1.00 0.45 H new ATOM 0 HG21 ILE A 10 -0.183 9.815 3.708 1.00 0.45 H new ATOM 0 HG22 ILE A 10 -1.407 8.540 3.917 1.00 0.45 H new ATOM 0 HG23 ILE A 10 0.301 8.103 3.679 1.00 0.45 H new ATOM 0 HD11 ILE A 10 1.231 10.492 -0.396 1.00 0.54 H new ATOM 0 HD12 ILE A 10 -0.383 9.780 -0.627 1.00 0.54 H new ATOM 0 HD13 ILE A 10 -0.150 11.092 0.552 1.00 0.54 H new ATOM 136 N PHE A 11 -3.444 8.041 1.322 1.00 0.34 N ATOM 137 CA PHE A 11 -4.927 7.885 1.498 1.00 0.39 C ATOM 138 C PHE A 11 -5.412 6.674 0.686 1.00 0.37 C ATOM 139 O PHE A 11 -6.300 5.947 1.090 1.00 0.45 O ATOM 140 CB PHE A 11 -5.548 9.185 0.946 1.00 0.45 C ATOM 141 CG PHE A 11 -5.015 9.481 -0.445 1.00 0.44 C ATOM 142 CD1 PHE A 11 -5.592 8.868 -1.561 1.00 0.49 C ATOM 143 CD2 PHE A 11 -3.927 10.348 -0.610 1.00 0.47 C ATOM 144 CE1 PHE A 11 -5.088 9.122 -2.840 1.00 0.56 C ATOM 145 CE2 PHE A 11 -3.419 10.599 -1.887 1.00 0.54 C ATOM 146 CZ PHE A 11 -3.997 9.984 -3.003 1.00 0.58 C ATOM 0 H PHE A 11 -3.157 8.902 0.856 1.00 0.34 H new ATOM 0 HA PHE A 11 -5.207 7.721 2.539 1.00 0.39 H new ATOM 0 HB2 PHE A 11 -6.633 9.091 0.913 1.00 0.45 H new ATOM 0 HB3 PHE A 11 -5.320 10.016 1.614 1.00 0.45 H new ATOM 0 HD1 PHE A 11 -6.429 8.197 -1.435 1.00 0.49 H new ATOM 0 HD2 PHE A 11 -3.480 10.823 0.251 1.00 0.47 H new ATOM 0 HE1 PHE A 11 -5.540 8.654 -3.702 1.00 0.56 H new ATOM 0 HE2 PHE A 11 -2.580 11.268 -2.013 1.00 0.54 H new ATOM 0 HZ PHE A 11 -3.602 10.174 -3.990 1.00 0.58 H new ATOM 156 N SER A 12 -4.816 6.467 -0.457 1.00 0.32 N ATOM 157 CA SER A 12 -5.194 5.318 -1.337 1.00 0.35 C ATOM 158 C SER A 12 -4.196 4.167 -1.123 1.00 0.28 C ATOM 159 O SER A 12 -3.123 4.139 -1.696 1.00 0.38 O ATOM 160 CB SER A 12 -5.112 5.884 -2.762 1.00 0.43 C ATOM 161 OG SER A 12 -4.961 4.823 -3.696 1.00 0.57 O ATOM 0 H SER A 12 -4.069 7.055 -0.827 1.00 0.32 H new ATOM 0 HA SER A 12 -6.185 4.915 -1.129 1.00 0.35 H new ATOM 0 HB2 SER A 12 -6.013 6.454 -2.989 1.00 0.43 H new ATOM 0 HB3 SER A 12 -4.271 6.572 -2.841 1.00 0.43 H new ATOM 0 HG SER A 12 -4.028 4.778 -3.992 1.00 0.57 H new ATOM 167 N GLN A 13 -4.534 3.230 -0.273 1.00 0.26 N ATOM 168 CA GLN A 13 -3.593 2.094 0.013 1.00 0.25 C ATOM 169 C GLN A 13 -3.881 0.891 -0.898 1.00 0.24 C ATOM 170 O GLN A 13 -5.019 0.594 -1.210 1.00 0.33 O ATOM 171 CB GLN A 13 -3.844 1.714 1.482 1.00 0.34 C ATOM 172 CG GLN A 13 -3.928 2.976 2.359 1.00 0.35 C ATOM 173 CD GLN A 13 -2.780 2.993 3.371 1.00 0.31 C ATOM 174 OE1 GLN A 13 -2.468 1.993 3.981 1.00 0.43 O ATOM 175 NE2 GLN A 13 -2.134 4.099 3.576 1.00 0.37 N ATOM 0 H GLN A 13 -5.417 3.199 0.236 1.00 0.26 H new ATOM 0 HA GLN A 13 -2.558 2.384 -0.169 1.00 0.25 H new ATOM 0 HB2 GLN A 13 -4.770 1.145 1.563 1.00 0.34 H new ATOM 0 HB3 GLN A 13 -3.041 1.069 1.839 1.00 0.34 H new ATOM 0 HG2 GLN A 13 -3.884 3.867 1.732 1.00 0.35 H new ATOM 0 HG3 GLN A 13 -4.884 3.001 2.882 1.00 0.35 H new ATOM 0 HE21 GLN A 13 -2.393 4.943 3.065 1.00 0.37 H new ATOM 0 HE22 GLN A 13 -1.367 4.125 4.248 1.00 0.37 H new ATOM 184 N ASN A 14 -2.854 0.181 -1.310 1.00 0.20 N ATOM 185 CA ASN A 14 -3.066 -1.015 -2.181 1.00 0.21 C ATOM 186 C ASN A 14 -2.775 -2.313 -1.397 1.00 0.20 C ATOM 187 O ASN A 14 -2.873 -3.405 -1.930 1.00 0.29 O ATOM 188 CB ASN A 14 -2.079 -0.831 -3.342 1.00 0.29 C ATOM 189 CG ASN A 14 -2.604 -1.535 -4.596 1.00 0.36 C ATOM 190 OD1 ASN A 14 -3.592 -2.245 -4.550 1.00 0.43 O ATOM 191 ND2 ASN A 14 -1.978 -1.376 -5.725 1.00 0.52 N ATOM 0 H ASN A 14 -1.881 0.381 -1.079 1.00 0.20 H new ATOM 0 HA ASN A 14 -4.094 -1.099 -2.534 1.00 0.21 H new ATOM 0 HB2 ASN A 14 -1.937 0.231 -3.544 1.00 0.29 H new ATOM 0 HB3 ASN A 14 -1.105 -1.236 -3.069 1.00 0.29 H new ATOM 0 HD21 ASN A 14 -2.315 -1.845 -6.566 1.00 0.52 H new ATOM 0 HD22 ASN A 14 -1.150 -0.782 -5.770 1.00 0.52 H new ATOM 198 N CYS A 15 -2.434 -2.204 -0.130 1.00 0.19 N ATOM 199 CA CYS A 15 -2.152 -3.427 0.690 1.00 0.25 C ATOM 200 C CYS A 15 -3.445 -3.852 1.405 1.00 0.26 C ATOM 201 O CYS A 15 -3.799 -3.300 2.430 1.00 0.40 O ATOM 202 CB CYS A 15 -1.080 -3.031 1.732 1.00 0.40 C ATOM 203 SG CYS A 15 -0.148 -1.539 1.250 1.00 0.75 S ATOM 0 H CYS A 15 -2.339 -1.320 0.369 1.00 0.19 H new ATOM 0 HA CYS A 15 -1.802 -4.255 0.074 1.00 0.25 H new ATOM 0 HB2 CYS A 15 -1.561 -2.859 2.695 1.00 0.40 H new ATOM 0 HB3 CYS A 15 -0.386 -3.861 1.866 1.00 0.40 H new ATOM 208 N CYS A 16 -4.161 -4.818 0.873 1.00 0.22 N ATOM 209 CA CYS A 16 -5.449 -5.260 1.516 1.00 0.30 C ATOM 210 C CYS A 16 -5.255 -5.621 2.990 1.00 0.43 C ATOM 211 O CYS A 16 -6.167 -5.496 3.781 1.00 0.58 O ATOM 212 CB CYS A 16 -5.908 -6.490 0.730 1.00 0.33 C ATOM 213 SG CYS A 16 -6.467 -5.976 -0.912 1.00 0.40 S ATOM 0 H CYS A 16 -3.911 -5.321 0.021 1.00 0.22 H new ATOM 0 HA CYS A 16 -6.184 -4.456 1.491 1.00 0.30 H new ATOM 0 HB2 CYS A 16 -5.090 -7.205 0.641 1.00 0.33 H new ATOM 0 HB3 CYS A 16 -6.716 -6.994 1.260 1.00 0.33 H new ATOM 0 HG CYS A 16 -6.856 -7.019 -1.584 1.00 0.40 H new ATOM 218 N VAL A 17 -4.088 -6.059 3.366 1.00 0.49 N ATOM 219 CA VAL A 17 -3.854 -6.418 4.800 1.00 0.70 C ATOM 220 C VAL A 17 -2.494 -5.891 5.275 1.00 0.66 C ATOM 221 O VAL A 17 -1.724 -6.593 5.905 1.00 0.81 O ATOM 222 CB VAL A 17 -3.919 -7.955 4.872 1.00 0.89 C ATOM 223 CG1 VAL A 17 -5.339 -8.425 4.549 1.00 1.00 C ATOM 224 CG2 VAL A 17 -2.948 -8.582 3.867 1.00 0.91 C ATOM 0 H VAL A 17 -3.286 -6.185 2.749 1.00 0.49 H new ATOM 0 HA VAL A 17 -4.601 -5.968 5.453 1.00 0.70 H new ATOM 0 HB VAL A 17 -3.641 -8.265 5.879 1.00 0.89 H new ATOM 0 HG11 VAL A 17 -5.383 -9.513 4.600 1.00 1.00 H new ATOM 0 HG12 VAL A 17 -6.036 -7.999 5.271 1.00 1.00 H new ATOM 0 HG13 VAL A 17 -5.611 -8.098 3.545 1.00 1.00 H new ATOM 0 HG21 VAL A 17 -3.008 -9.668 3.932 1.00 0.91 H new ATOM 0 HG22 VAL A 17 -3.213 -8.264 2.859 1.00 0.91 H new ATOM 0 HG23 VAL A 17 -1.932 -8.260 4.094 1.00 0.91 H new ATOM 234 N GLY A 18 -2.201 -4.649 4.983 1.00 0.49 N ATOM 235 CA GLY A 18 -0.895 -4.059 5.422 1.00 0.46 C ATOM 236 C GLY A 18 -0.963 -2.531 5.371 1.00 0.40 C ATOM 237 O GLY A 18 -1.712 -1.958 4.601 1.00 0.49 O ATOM 0 H GLY A 18 -2.807 -4.017 4.460 1.00 0.49 H new ATOM 0 HA2 GLY A 18 -0.662 -4.387 6.435 1.00 0.46 H new ATOM 0 HA3 GLY A 18 -0.091 -4.416 4.778 1.00 0.46 H new ATOM 241 N THR A 19 -0.183 -1.865 6.186 1.00 0.35 N ATOM 242 CA THR A 19 -0.197 -0.366 6.184 1.00 0.34 C ATOM 243 C THR A 19 0.533 0.168 4.946 1.00 0.29 C ATOM 244 O THR A 19 1.473 -0.432 4.455 1.00 0.51 O ATOM 245 CB THR A 19 0.529 0.069 7.471 1.00 0.40 C ATOM 246 OG1 THR A 19 1.370 -0.982 7.945 1.00 0.80 O ATOM 247 CG2 THR A 19 -0.504 0.415 8.544 1.00 0.84 C ATOM 0 H THR A 19 0.462 -2.291 6.852 1.00 0.35 H new ATOM 0 HA THR A 19 -1.213 0.026 6.153 1.00 0.34 H new ATOM 0 HB THR A 19 1.143 0.942 7.252 1.00 0.40 H new ATOM 0 HG1 THR A 19 1.827 -0.692 8.762 1.00 0.80 H new ATOM 0 HG21 THR A 19 0.008 0.723 9.456 1.00 0.84 H new ATOM 0 HG22 THR A 19 -1.137 1.229 8.191 1.00 0.84 H new ATOM 0 HG23 THR A 19 -1.120 -0.460 8.752 1.00 0.84 H new ATOM 255 N CYS A 20 0.098 1.289 4.421 1.00 0.29 N ATOM 256 CA CYS A 20 0.770 1.845 3.202 1.00 0.27 C ATOM 257 C CYS A 20 1.139 3.325 3.365 1.00 0.28 C ATOM 258 O CYS A 20 1.269 4.019 2.380 1.00 0.29 O ATOM 259 CB CYS A 20 -0.247 1.686 2.070 1.00 0.30 C ATOM 260 SG CYS A 20 0.626 1.209 0.560 1.00 0.47 S ATOM 0 H CYS A 20 -0.684 1.838 4.778 1.00 0.29 H new ATOM 0 HA CYS A 20 1.705 1.320 3.009 1.00 0.27 H new ATOM 0 HB2 CYS A 20 -0.987 0.930 2.332 1.00 0.30 H new ATOM 0 HB3 CYS A 20 -0.787 2.620 1.914 1.00 0.30 H new ATOM 265 N ALA A 21 1.311 3.805 4.587 1.00 0.35 N ATOM 266 CA ALA A 21 1.676 5.255 4.820 1.00 0.41 C ATOM 267 C ALA A 21 2.378 5.859 3.592 1.00 0.37 C ATOM 268 O ALA A 21 1.913 6.819 3.012 1.00 0.41 O ATOM 269 CB ALA A 21 2.615 5.235 6.031 1.00 0.52 C ATOM 0 H ALA A 21 1.214 3.251 5.438 1.00 0.35 H new ATOM 0 HA ALA A 21 0.794 5.871 4.993 1.00 0.41 H new ATOM 0 HB1 ALA A 21 2.927 6.253 6.266 1.00 0.52 H new ATOM 0 HB2 ALA A 21 2.094 4.808 6.888 1.00 0.52 H new ATOM 0 HB3 ALA A 21 3.492 4.630 5.801 1.00 0.52 H new ATOM 275 N PHE A 22 3.476 5.279 3.183 1.00 0.34 N ATOM 276 CA PHE A 22 4.197 5.782 1.972 1.00 0.33 C ATOM 277 C PHE A 22 4.676 4.607 1.093 1.00 0.28 C ATOM 278 O PHE A 22 5.446 4.792 0.170 1.00 0.30 O ATOM 279 CB PHE A 22 5.387 6.573 2.515 1.00 0.40 C ATOM 280 CG PHE A 22 5.294 8.004 2.019 1.00 0.45 C ATOM 281 CD1 PHE A 22 5.749 8.334 0.735 1.00 0.82 C ATOM 282 CD2 PHE A 22 4.746 8.999 2.839 1.00 0.64 C ATOM 283 CE1 PHE A 22 5.656 9.653 0.275 1.00 1.03 C ATOM 284 CE2 PHE A 22 4.655 10.317 2.378 1.00 0.85 C ATOM 285 CZ PHE A 22 5.110 10.644 1.097 1.00 0.96 C ATOM 0 H PHE A 22 3.908 4.474 3.637 1.00 0.34 H new ATOM 0 HA PHE A 22 3.554 6.396 1.342 1.00 0.33 H new ATOM 0 HB2 PHE A 22 5.388 6.551 3.605 1.00 0.40 H new ATOM 0 HB3 PHE A 22 6.322 6.120 2.186 1.00 0.40 H new ATOM 0 HD1 PHE A 22 6.172 7.570 0.100 1.00 0.82 H new ATOM 0 HD2 PHE A 22 4.393 8.748 3.829 1.00 0.64 H new ATOM 0 HE1 PHE A 22 6.006 9.905 -0.715 1.00 1.03 H new ATOM 0 HE2 PHE A 22 4.233 11.082 3.012 1.00 0.85 H new ATOM 0 HZ PHE A 22 5.040 11.662 0.742 1.00 0.96 H new ATOM 295 N ILE A 23 4.217 3.403 1.370 1.00 0.27 N ATOM 296 CA ILE A 23 4.636 2.204 0.554 1.00 0.24 C ATOM 297 C ILE A 23 3.758 1.001 0.918 1.00 0.23 C ATOM 298 O ILE A 23 3.320 0.872 2.043 1.00 0.31 O ATOM 299 CB ILE A 23 6.113 1.886 0.890 1.00 0.27 C ATOM 300 CG1 ILE A 23 6.685 2.849 1.944 1.00 0.34 C ATOM 301 CG2 ILE A 23 6.943 1.990 -0.392 1.00 0.39 C ATOM 302 CD1 ILE A 23 7.971 2.259 2.524 1.00 0.51 C ATOM 0 H ILE A 23 3.567 3.196 2.129 1.00 0.27 H new ATOM 0 HA ILE A 23 4.525 2.413 -0.510 1.00 0.24 H new ATOM 0 HB ILE A 23 6.158 0.879 1.304 1.00 0.27 H new ATOM 0 HG12 ILE A 23 6.888 3.820 1.493 1.00 0.34 H new ATOM 0 HG13 ILE A 23 5.956 3.012 2.738 1.00 0.34 H new ATOM 0 HG21 ILE A 23 7.987 1.768 -0.169 1.00 0.39 H new ATOM 0 HG22 ILE A 23 6.569 1.276 -1.126 1.00 0.39 H new ATOM 0 HG23 ILE A 23 6.865 3.000 -0.795 1.00 0.39 H new ATOM 0 HD11 ILE A 23 8.379 2.940 3.271 1.00 0.51 H new ATOM 0 HD12 ILE A 23 7.753 1.298 2.989 1.00 0.51 H new ATOM 0 HD13 ILE A 23 8.699 2.119 1.725 1.00 0.51 H new ATOM 314 N CYS A 24 3.504 0.114 -0.014 1.00 0.23 N ATOM 315 CA CYS A 24 2.640 -1.078 0.307 1.00 0.26 C ATOM 316 C CYS A 24 3.477 -2.244 0.848 1.00 0.27 C ATOM 317 O CYS A 24 4.090 -2.985 0.097 1.00 0.43 O ATOM 318 CB CYS A 24 1.947 -1.483 -1.003 1.00 0.28 C ATOM 319 SG CYS A 24 0.156 -1.656 -0.749 1.00 0.44 S ATOM 0 H CYS A 24 3.850 0.157 -0.973 1.00 0.23 H new ATOM 0 HA CYS A 24 1.915 -0.825 1.081 1.00 0.26 H new ATOM 0 HB2 CYS A 24 2.141 -0.734 -1.770 1.00 0.28 H new ATOM 0 HB3 CYS A 24 2.361 -2.424 -1.365 1.00 0.28 H new ATOM 324 N ILE A 25 3.487 -2.420 2.146 1.00 0.33 N ATOM 325 CA ILE A 25 4.261 -3.548 2.758 1.00 0.39 C ATOM 326 C ILE A 25 3.299 -4.504 3.483 1.00 0.43 C ATOM 327 O ILE A 25 2.612 -4.119 4.413 1.00 0.76 O ATOM 328 CB ILE A 25 5.222 -2.886 3.752 1.00 0.56 C ATOM 329 CG1 ILE A 25 6.171 -1.947 3.003 1.00 0.70 C ATOM 330 CG2 ILE A 25 6.051 -3.961 4.463 1.00 0.73 C ATOM 331 CD1 ILE A 25 6.621 -0.824 3.940 1.00 1.12 C ATOM 0 H ILE A 25 2.990 -1.829 2.813 1.00 0.33 H new ATOM 0 HA ILE A 25 4.799 -4.136 2.015 1.00 0.39 H new ATOM 0 HB ILE A 25 4.643 -2.322 4.483 1.00 0.56 H new ATOM 0 HG12 ILE A 25 7.037 -2.501 2.640 1.00 0.70 H new ATOM 0 HG13 ILE A 25 5.671 -1.528 2.130 1.00 0.70 H new ATOM 0 HG21 ILE A 25 6.733 -3.487 5.169 1.00 0.73 H new ATOM 0 HG22 ILE A 25 5.386 -4.638 5.000 1.00 0.73 H new ATOM 0 HG23 ILE A 25 6.625 -4.524 3.727 1.00 0.73 H new ATOM 0 HD11 ILE A 25 7.297 -0.155 3.408 1.00 1.12 H new ATOM 0 HD12 ILE A 25 5.750 -0.264 4.281 1.00 1.12 H new ATOM 0 HD13 ILE A 25 7.137 -1.252 4.800 1.00 1.12 H new