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 -130:sc= 1.15 USER MOD Single : A 12 SER OG : rot -131:sc= 1.11 USER MOD Single : A 13 GLN : amide:sc= -1.01 K(o=-1,f=-7.9!) USER MOD Single : A 14 ASN : amide:sc= -2.61! C(o=-2.6!,f=-2.6!) USER MOD Single : A 16 CYS SG : rot 180:sc= 0.0126 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 5.741 -4.043 -1.890 1.00 1.07 N ATOM 63 CA GLY A 5 6.907 -3.379 -2.560 1.00 1.36 C ATOM 64 C GLY A 5 6.567 -3.016 -4.016 1.00 1.49 C ATOM 65 O GLY A 5 7.373 -2.429 -4.709 1.00 1.74 O ATOM 0 HA2 GLY A 5 7.183 -2.479 -2.011 1.00 1.36 H new ATOM 0 HA3 GLY A 5 7.771 -4.043 -2.538 1.00 1.36 H new ATOM 69 N GLU A 6 5.393 -3.361 -4.490 1.00 1.39 N ATOM 70 CA GLU A 6 5.024 -3.040 -5.898 1.00 1.56 C ATOM 71 C GLU A 6 4.630 -1.562 -6.032 1.00 1.48 C ATOM 72 O GLU A 6 5.283 -0.796 -6.714 1.00 1.67 O ATOM 73 CB GLU A 6 3.844 -3.963 -6.210 1.00 1.56 C ATOM 74 CG GLU A 6 3.508 -3.895 -7.703 1.00 1.81 C ATOM 75 CD GLU A 6 2.003 -3.716 -7.873 1.00 1.75 C ATOM 76 OE1 GLU A 6 1.290 -4.697 -7.741 1.00 1.85 O ATOM 77 OE2 GLU A 6 1.589 -2.595 -8.118 1.00 1.68 O ATOM 0 H GLU A 6 4.675 -3.852 -3.957 1.00 1.39 H new ATOM 0 HA GLU A 6 5.851 -3.193 -6.591 1.00 1.56 H new ATOM 0 HB2 GLU A 6 4.089 -4.988 -5.930 1.00 1.56 H new ATOM 0 HB3 GLU A 6 2.976 -3.670 -5.619 1.00 1.56 H new ATOM 0 HG2 GLU A 6 4.040 -3.066 -8.170 1.00 1.81 H new ATOM 0 HG3 GLU A 6 3.836 -4.806 -8.203 1.00 1.81 H new ATOM 84 N SER A 7 3.573 -1.157 -5.382 1.00 1.20 N ATOM 85 CA SER A 7 3.135 0.274 -5.463 1.00 1.10 C ATOM 86 C SER A 7 2.143 0.593 -4.343 1.00 0.77 C ATOM 87 O SER A 7 1.608 -0.295 -3.703 1.00 0.66 O ATOM 88 CB SER A 7 2.462 0.423 -6.827 1.00 1.26 C ATOM 89 OG SER A 7 1.353 -0.466 -6.912 1.00 1.26 O ATOM 0 H SER A 7 2.990 -1.754 -4.796 1.00 1.20 H new ATOM 0 HA SER A 7 3.976 0.959 -5.351 1.00 1.10 H new ATOM 0 HB2 SER A 7 2.129 1.451 -6.969 1.00 1.26 H new ATOM 0 HB3 SER A 7 3.176 0.207 -7.622 1.00 1.26 H new ATOM 0 HG SER A 7 1.406 -0.976 -7.747 1.00 1.26 H new ATOM 95 N CYS A 8 1.893 1.854 -4.092 1.00 0.68 N ATOM 96 CA CYS A 8 0.935 2.217 -3.003 1.00 0.38 C ATOM 97 C CYS A 8 0.752 3.731 -2.888 1.00 0.36 C ATOM 98 O CYS A 8 1.679 4.495 -3.075 1.00 0.58 O ATOM 99 CB CYS A 8 1.573 1.686 -1.722 1.00 0.43 C ATOM 100 SG CYS A 8 0.622 2.263 -0.300 1.00 0.49 S ATOM 0 H CYS A 8 2.307 2.642 -4.590 1.00 0.68 H new ATOM 0 HA CYS A 8 -0.052 1.797 -3.199 1.00 0.38 H new ATOM 0 HB2 CYS A 8 1.599 0.596 -1.739 1.00 0.43 H new ATOM 0 HB3 CYS A 8 2.605 2.028 -1.647 1.00 0.43 H new ATOM 105 N ASP A 9 -0.432 4.157 -2.544 1.00 0.26 N ATOM 106 CA ASP A 9 -0.694 5.613 -2.370 1.00 0.37 C ATOM 107 C ASP A 9 -0.924 5.895 -0.875 1.00 0.63 C ATOM 108 O ASP A 9 -0.979 4.984 -0.067 1.00 0.76 O ATOM 109 CB ASP A 9 -1.969 5.905 -3.179 1.00 0.31 C ATOM 110 CG ASP A 9 -2.001 5.065 -4.460 1.00 0.34 C ATOM 111 OD1 ASP A 9 -1.368 5.463 -5.424 1.00 0.49 O ATOM 112 OD2 ASP A 9 -2.667 4.038 -4.454 1.00 0.52 O ATOM 0 H ASP A 9 -1.236 3.553 -2.375 1.00 0.26 H new ATOM 0 HA ASP A 9 0.134 6.236 -2.709 1.00 0.37 H new ATOM 0 HB2 ASP A 9 -2.848 5.687 -2.573 1.00 0.31 H new ATOM 0 HB3 ASP A 9 -2.011 6.964 -3.432 1.00 0.31 H new ATOM 117 N ILE A 10 -1.070 7.135 -0.498 1.00 0.78 N ATOM 118 CA ILE A 10 -1.309 7.446 0.949 1.00 1.07 C ATOM 119 C ILE A 10 -2.793 7.230 1.261 1.00 1.15 C ATOM 120 O ILE A 10 -3.170 6.285 1.927 1.00 1.27 O ATOM 121 CB ILE A 10 -0.907 8.918 1.147 1.00 1.24 C ATOM 122 CG1 ILE A 10 0.339 9.253 0.317 1.00 1.21 C ATOM 123 CG2 ILE A 10 -0.594 9.155 2.623 1.00 1.55 C ATOM 124 CD1 ILE A 10 -0.068 10.075 -0.911 1.00 1.12 C ATOM 0 H ILE A 10 -1.035 7.943 -1.119 1.00 0.78 H new ATOM 0 HA ILE A 10 -0.732 6.805 1.616 1.00 1.07 H new ATOM 0 HB ILE A 10 -1.731 9.554 0.823 1.00 1.24 H new ATOM 0 HG12 ILE A 10 1.052 9.813 0.922 1.00 1.21 H new ATOM 0 HG13 ILE A 10 0.838 8.336 0.004 1.00 1.21 H new ATOM 0 HG21 ILE A 10 -0.308 10.196 2.772 1.00 1.55 H new ATOM 0 HG22 ILE A 10 -1.477 8.932 3.222 1.00 1.55 H new ATOM 0 HG23 ILE A 10 0.226 8.506 2.930 1.00 1.55 H new ATOM 0 HD11 ILE A 10 0.818 10.312 -1.500 1.00 1.12 H new ATOM 0 HD12 ILE A 10 -0.765 9.499 -1.520 1.00 1.12 H new ATOM 0 HD13 ILE A 10 -0.547 10.999 -0.588 1.00 1.12 H new ATOM 136 N PHE A 11 -3.635 8.084 0.745 1.00 1.17 N ATOM 137 CA PHE A 11 -5.113 7.934 0.956 1.00 1.35 C ATOM 138 C PHE A 11 -5.571 6.573 0.410 1.00 1.28 C ATOM 139 O PHE A 11 -6.442 5.926 0.957 1.00 1.48 O ATOM 140 CB PHE A 11 -5.759 9.081 0.152 1.00 1.35 C ATOM 141 CG PHE A 11 -5.244 9.086 -1.276 1.00 1.05 C ATOM 142 CD1 PHE A 11 -5.839 8.261 -2.237 1.00 0.99 C ATOM 143 CD2 PHE A 11 -4.158 9.897 -1.628 1.00 0.93 C ATOM 144 CE1 PHE A 11 -5.348 8.246 -3.545 1.00 0.79 C ATOM 145 CE2 PHE A 11 -3.669 9.884 -2.937 1.00 0.70 C ATOM 146 CZ PHE A 11 -4.261 9.056 -3.897 1.00 0.60 C ATOM 0 H PHE A 11 -3.364 8.889 0.180 1.00 1.17 H new ATOM 0 HA PHE A 11 -5.391 7.978 2.009 1.00 1.35 H new ATOM 0 HB2 PHE A 11 -6.843 8.968 0.153 1.00 1.35 H new ATOM 0 HB3 PHE A 11 -5.537 10.036 0.628 1.00 1.35 H new ATOM 0 HD1 PHE A 11 -6.678 7.636 -1.968 1.00 0.99 H new ATOM 0 HD2 PHE A 11 -3.698 10.533 -0.887 1.00 0.93 H new ATOM 0 HE1 PHE A 11 -5.808 7.609 -4.286 1.00 0.79 H new ATOM 0 HE2 PHE A 11 -2.834 10.513 -3.208 1.00 0.70 H new ATOM 0 HZ PHE A 11 -3.880 9.042 -4.908 1.00 0.60 H new ATOM 156 N SER A 12 -4.973 6.147 -0.671 1.00 1.01 N ATOM 157 CA SER A 12 -5.331 4.837 -1.292 1.00 1.00 C ATOM 158 C SER A 12 -4.336 3.751 -0.845 1.00 0.87 C ATOM 159 O SER A 12 -3.267 3.592 -1.411 1.00 0.67 O ATOM 160 CB SER A 12 -5.245 5.087 -2.805 1.00 0.86 C ATOM 161 OG SER A 12 -5.004 3.857 -3.482 1.00 0.89 O ATOM 0 H SER A 12 -4.239 6.660 -1.158 1.00 1.01 H new ATOM 0 HA SER A 12 -6.320 4.486 -0.999 1.00 1.00 H new ATOM 0 HB2 SER A 12 -6.172 5.534 -3.163 1.00 0.86 H new ATOM 0 HB3 SER A 12 -4.445 5.795 -3.021 1.00 0.86 H new ATOM 0 HG SER A 12 -4.258 3.969 -4.108 1.00 0.89 H new ATOM 167 N GLN A 13 -4.682 3.001 0.170 1.00 1.02 N ATOM 168 CA GLN A 13 -3.755 1.920 0.657 1.00 0.91 C ATOM 169 C GLN A 13 -3.778 0.734 -0.323 1.00 0.86 C ATOM 170 O GLN A 13 -4.830 0.293 -0.750 1.00 1.09 O ATOM 171 CB GLN A 13 -4.292 1.502 2.035 1.00 1.18 C ATOM 172 CG GLN A 13 -4.337 2.720 2.973 1.00 1.36 C ATOM 173 CD GLN A 13 -2.928 3.043 3.477 1.00 1.30 C ATOM 174 OE1 GLN A 13 -2.321 2.252 4.167 1.00 1.35 O ATOM 175 NE2 GLN A 13 -2.377 4.178 3.160 1.00 1.29 N ATOM 0 H GLN A 13 -5.559 3.085 0.684 1.00 1.02 H new ATOM 0 HA GLN A 13 -2.722 2.262 0.724 1.00 0.91 H new ATOM 0 HB2 GLN A 13 -5.290 1.075 1.932 1.00 1.18 H new ATOM 0 HB3 GLN A 13 -3.656 0.727 2.462 1.00 1.18 H new ATOM 0 HG2 GLN A 13 -4.750 3.580 2.446 1.00 1.36 H new ATOM 0 HG3 GLN A 13 -4.996 2.516 3.817 1.00 1.36 H new ATOM 0 HE21 GLN A 13 -2.884 4.847 2.580 1.00 1.29 H new ATOM 0 HE22 GLN A 13 -1.438 4.399 3.492 1.00 1.29 H new ATOM 184 N ASN A 14 -2.628 0.222 -0.702 1.00 0.64 N ATOM 185 CA ASN A 14 -2.603 -0.917 -1.670 1.00 0.71 C ATOM 186 C ASN A 14 -2.494 -2.268 -0.941 1.00 0.77 C ATOM 187 O ASN A 14 -3.107 -3.236 -1.348 1.00 0.98 O ATOM 188 CB ASN A 14 -1.389 -0.644 -2.572 1.00 0.58 C ATOM 189 CG ASN A 14 -1.812 0.297 -3.705 1.00 0.69 C ATOM 190 OD1 ASN A 14 -1.725 -0.050 -4.864 1.00 0.88 O ATOM 191 ND2 ASN A 14 -2.278 1.478 -3.421 1.00 0.64 N ATOM 0 H ASN A 14 -1.714 0.543 -0.384 1.00 0.64 H new ATOM 0 HA ASN A 14 -3.522 -0.984 -2.252 1.00 0.71 H new ATOM 0 HB2 ASN A 14 -0.582 -0.196 -1.992 1.00 0.58 H new ATOM 0 HB3 ASN A 14 -1.006 -1.579 -2.982 1.00 0.58 H new ATOM 0 HD21 ASN A 14 -2.568 2.106 -4.171 1.00 0.64 H new ATOM 0 HD22 ASN A 14 -2.354 1.776 -2.448 1.00 0.64 H new ATOM 198 N CYS A 15 -1.743 -2.342 0.131 1.00 0.66 N ATOM 199 CA CYS A 15 -1.621 -3.643 0.888 1.00 0.72 C ATOM 200 C CYS A 15 -3.021 -4.174 1.254 1.00 1.04 C ATOM 201 O CYS A 15 -3.713 -3.577 2.057 1.00 1.20 O ATOM 202 CB CYS A 15 -0.843 -3.317 2.167 1.00 0.66 C ATOM 203 SG CYS A 15 0.939 -3.379 1.847 1.00 0.42 S ATOM 0 H CYS A 15 -1.208 -1.565 0.519 1.00 0.66 H new ATOM 0 HA CYS A 15 -1.119 -4.405 0.292 1.00 0.72 H new ATOM 0 HB2 CYS A 15 -1.121 -2.327 2.528 1.00 0.66 H new ATOM 0 HB3 CYS A 15 -1.104 -4.027 2.951 1.00 0.66 H new ATOM 208 N CYS A 16 -3.433 -5.295 0.691 1.00 1.18 N ATOM 209 CA CYS A 16 -4.788 -5.868 1.005 1.00 1.49 C ATOM 210 C CYS A 16 -5.047 -5.850 2.508 1.00 1.57 C ATOM 211 O CYS A 16 -6.131 -5.540 2.958 1.00 1.81 O ATOM 212 CB CYS A 16 -4.743 -7.318 0.505 1.00 1.59 C ATOM 213 SG CYS A 16 -4.671 -7.346 -1.304 1.00 1.66 S ATOM 0 H CYS A 16 -2.884 -5.838 0.025 1.00 1.18 H new ATOM 0 HA CYS A 16 -5.583 -5.290 0.534 1.00 1.49 H new ATOM 0 HB2 CYS A 16 -3.873 -7.828 0.920 1.00 1.59 H new ATOM 0 HB3 CYS A 16 -5.624 -7.858 0.851 1.00 1.59 H new ATOM 0 HG CYS A 16 -4.631 -8.578 -1.718 1.00 1.66 H new ATOM 218 N VAL A 17 -4.049 -6.170 3.277 1.00 1.42 N ATOM 219 CA VAL A 17 -4.206 -6.170 4.766 1.00 1.56 C ATOM 220 C VAL A 17 -2.907 -5.698 5.426 1.00 1.37 C ATOM 221 O VAL A 17 -2.411 -6.309 6.355 1.00 1.42 O ATOM 222 CB VAL A 17 -4.521 -7.626 5.159 1.00 1.71 C ATOM 223 CG1 VAL A 17 -5.952 -7.980 4.748 1.00 2.01 C ATOM 224 CG2 VAL A 17 -3.548 -8.585 4.463 1.00 1.54 C ATOM 0 H VAL A 17 -3.123 -6.434 2.942 1.00 1.42 H new ATOM 0 HA VAL A 17 -4.998 -5.496 5.092 1.00 1.56 H new ATOM 0 HB VAL A 17 -4.415 -7.724 6.239 1.00 1.71 H new ATOM 0 HG11 VAL A 17 -6.167 -9.011 5.029 1.00 2.01 H new ATOM 0 HG12 VAL A 17 -6.651 -7.313 5.253 1.00 2.01 H new ATOM 0 HG13 VAL A 17 -6.059 -7.869 3.669 1.00 2.01 H new ATOM 0 HG21 VAL A 17 -3.781 -9.611 4.749 1.00 1.54 H new ATOM 0 HG22 VAL A 17 -3.643 -8.479 3.382 1.00 1.54 H new ATOM 0 HG23 VAL A 17 -2.527 -8.348 4.762 1.00 1.54 H new ATOM 234 N GLY A 18 -2.348 -4.615 4.947 1.00 1.22 N ATOM 235 CA GLY A 18 -1.069 -4.115 5.548 1.00 1.14 C ATOM 236 C GLY A 18 -1.017 -2.584 5.521 1.00 1.19 C ATOM 237 O GLY A 18 -1.680 -1.942 4.726 1.00 1.19 O ATOM 0 H GLY A 18 -2.715 -4.059 4.175 1.00 1.22 H new ATOM 0 HA2 GLY A 18 -0.982 -4.468 6.576 1.00 1.14 H new ATOM 0 HA3 GLY A 18 -0.220 -4.522 4.998 1.00 1.14 H new ATOM 241 N THR A 19 -0.214 -1.998 6.377 1.00 1.29 N ATOM 242 CA THR A 19 -0.097 -0.504 6.395 1.00 1.40 C ATOM 243 C THR A 19 0.495 -0.018 5.071 1.00 1.17 C ATOM 244 O THR A 19 1.242 -0.725 4.420 1.00 1.02 O ATOM 245 CB THR A 19 0.840 -0.161 7.559 1.00 1.63 C ATOM 246 OG1 THR A 19 0.925 1.253 7.679 1.00 1.79 O ATOM 247 CG2 THR A 19 2.241 -0.727 7.301 1.00 1.56 C ATOM 0 H THR A 19 0.363 -2.487 7.061 1.00 1.29 H new ATOM 0 HA THR A 19 -1.067 -0.024 6.520 1.00 1.40 H new ATOM 0 HB THR A 19 0.445 -0.598 8.476 1.00 1.63 H new ATOM 0 HG1 THR A 19 1.521 1.483 8.422 1.00 1.79 H new ATOM 0 HG21 THR A 19 2.895 -0.475 8.136 1.00 1.56 H new ATOM 0 HG22 THR A 19 2.183 -1.811 7.200 1.00 1.56 H new ATOM 0 HG23 THR A 19 2.643 -0.298 6.383 1.00 1.56 H new ATOM 255 N CYS A 20 0.149 1.167 4.648 1.00 1.19 N ATOM 256 CA CYS A 20 0.683 1.658 3.344 1.00 0.98 C ATOM 257 C CYS A 20 0.899 3.182 3.322 1.00 1.12 C ATOM 258 O CYS A 20 0.888 3.771 2.265 1.00 0.98 O ATOM 259 CB CYS A 20 -0.394 1.260 2.336 1.00 0.78 C ATOM 260 SG CYS A 20 0.388 0.621 0.840 1.00 0.47 S ATOM 0 H CYS A 20 -0.472 1.810 5.140 1.00 1.19 H new ATOM 0 HA CYS A 20 1.664 1.232 3.132 1.00 0.98 H new ATOM 0 HB2 CYS A 20 -1.050 0.504 2.768 1.00 0.78 H new ATOM 0 HB3 CYS A 20 -1.017 2.121 2.094 1.00 0.78 H new ATOM 265 N ALA A 21 1.106 3.818 4.467 1.00 1.41 N ATOM 266 CA ALA A 21 1.326 5.317 4.503 1.00 1.57 C ATOM 267 C ALA A 21 1.921 5.829 3.178 1.00 1.41 C ATOM 268 O ALA A 21 1.327 6.639 2.492 1.00 1.34 O ATOM 269 CB ALA A 21 2.308 5.539 5.658 1.00 1.85 C ATOM 0 H ALA A 21 1.132 3.362 5.379 1.00 1.41 H new ATOM 0 HA ALA A 21 0.391 5.860 4.641 1.00 1.57 H new ATOM 0 HB1 ALA A 21 2.522 6.603 5.754 1.00 1.85 H new ATOM 0 HB2 ALA A 21 1.868 5.173 6.585 1.00 1.85 H new ATOM 0 HB3 ALA A 21 3.233 4.999 5.458 1.00 1.85 H new ATOM 275 N PHE A 22 3.075 5.339 2.814 1.00 1.40 N ATOM 276 CA PHE A 22 3.716 5.753 1.526 1.00 1.35 C ATOM 277 C PHE A 22 4.340 4.532 0.821 1.00 1.25 C ATOM 278 O PHE A 22 5.161 4.672 -0.065 1.00 1.34 O ATOM 279 CB PHE A 22 4.802 6.754 1.930 1.00 1.67 C ATOM 280 CG PHE A 22 4.426 8.134 1.423 1.00 1.75 C ATOM 281 CD1 PHE A 22 4.655 8.477 0.083 1.00 1.90 C ATOM 282 CD2 PHE A 22 3.843 9.069 2.289 1.00 2.01 C ATOM 283 CE1 PHE A 22 4.305 9.749 -0.386 1.00 2.16 C ATOM 284 CE2 PHE A 22 3.494 10.340 1.817 1.00 2.25 C ATOM 285 CZ PHE A 22 3.724 10.679 0.481 1.00 2.25 C ATOM 0 H PHE A 22 3.609 4.662 3.358 1.00 1.40 H new ATOM 0 HA PHE A 22 2.999 6.187 0.829 1.00 1.35 H new ATOM 0 HB2 PHE A 22 4.913 6.770 3.014 1.00 1.67 H new ATOM 0 HB3 PHE A 22 5.764 6.451 1.516 1.00 1.67 H new ATOM 0 HD1 PHE A 22 5.102 7.759 -0.589 1.00 1.90 H new ATOM 0 HD2 PHE A 22 3.663 8.809 3.322 1.00 2.01 H new ATOM 0 HE1 PHE A 22 4.484 10.012 -1.418 1.00 2.16 H new ATOM 0 HE2 PHE A 22 3.046 11.060 2.486 1.00 2.25 H new ATOM 0 HZ PHE A 22 3.453 11.659 0.118 1.00 2.25 H new ATOM 295 N ILE A 23 3.952 3.332 1.210 1.00 1.10 N ATOM 296 CA ILE A 23 4.524 2.087 0.576 1.00 1.03 C ATOM 297 C ILE A 23 3.754 0.850 1.061 1.00 0.82 C ATOM 298 O ILE A 23 3.347 0.783 2.202 1.00 0.90 O ATOM 299 CB ILE A 23 6.007 1.976 1.020 1.00 1.32 C ATOM 300 CG1 ILE A 23 6.348 2.981 2.133 1.00 1.55 C ATOM 301 CG2 ILE A 23 6.919 2.238 -0.180 1.00 1.48 C ATOM 302 CD1 ILE A 23 7.539 2.460 2.941 1.00 1.87 C ATOM 0 H ILE A 23 3.262 3.160 1.941 1.00 1.10 H new ATOM 0 HA ILE A 23 4.444 2.143 -0.510 1.00 1.03 H new ATOM 0 HB ILE A 23 6.162 0.970 1.409 1.00 1.32 H new ATOM 0 HG12 ILE A 23 6.585 3.953 1.700 1.00 1.55 H new ATOM 0 HG13 ILE A 23 5.487 3.124 2.785 1.00 1.55 H new ATOM 0 HG21 ILE A 23 7.961 2.160 0.131 1.00 1.48 H new ATOM 0 HG22 ILE A 23 6.717 1.502 -0.958 1.00 1.48 H new ATOM 0 HG23 ILE A 23 6.730 3.239 -0.569 1.00 1.48 H new ATOM 0 HD11 ILE A 23 7.782 3.171 3.730 1.00 1.87 H new ATOM 0 HD12 ILE A 23 7.284 1.498 3.385 1.00 1.87 H new ATOM 0 HD13 ILE A 23 8.400 2.339 2.283 1.00 1.87 H new ATOM 314 N CYS A 24 3.560 -0.136 0.216 1.00 0.64 N ATOM 315 CA CYS A 24 2.818 -1.364 0.660 1.00 0.44 C ATOM 316 C CYS A 24 3.802 -2.487 1.015 1.00 0.56 C ATOM 317 O CYS A 24 4.481 -3.024 0.158 1.00 0.70 O ATOM 318 CB CYS A 24 1.933 -1.770 -0.525 1.00 0.29 C ATOM 319 SG CYS A 24 1.122 -3.350 -0.167 1.00 0.32 S ATOM 0 H CYS A 24 3.879 -0.146 -0.753 1.00 0.64 H new ATOM 0 HA CYS A 24 2.223 -1.173 1.553 1.00 0.44 H new ATOM 0 HB2 CYS A 24 1.185 -1.000 -0.713 1.00 0.29 H new ATOM 0 HB3 CYS A 24 2.536 -1.856 -1.429 1.00 0.29 H new ATOM 324 N ILE A 25 3.874 -2.843 2.275 1.00 0.63 N ATOM 325 CA ILE A 25 4.808 -3.936 2.706 1.00 0.74 C ATOM 326 C ILE A 25 4.010 -5.152 3.219 1.00 0.59 C ATOM 327 O ILE A 25 4.157 -5.590 4.347 1.00 0.76 O ATOM 328 CB ILE A 25 5.679 -3.309 3.814 1.00 1.02 C ATOM 329 CG1 ILE A 25 6.718 -4.330 4.291 1.00 1.18 C ATOM 330 CG2 ILE A 25 4.815 -2.877 5.006 1.00 1.09 C ATOM 331 CD1 ILE A 25 8.078 -3.645 4.438 1.00 1.49 C ATOM 0 H ILE A 25 3.326 -2.424 3.026 1.00 0.63 H new ATOM 0 HA ILE A 25 5.424 -4.307 1.887 1.00 0.74 H new ATOM 0 HB ILE A 25 6.178 -2.431 3.404 1.00 1.02 H new ATOM 0 HG12 ILE A 25 6.410 -4.759 5.245 1.00 1.18 H new ATOM 0 HG13 ILE A 25 6.788 -5.152 3.579 1.00 1.18 H new ATOM 0 HG21 ILE A 25 5.450 -2.438 5.775 1.00 1.09 H new ATOM 0 HG22 ILE A 25 4.082 -2.141 4.676 1.00 1.09 H new ATOM 0 HG23 ILE A 25 4.298 -3.745 5.414 1.00 1.09 H new ATOM 0 HD11 ILE A 25 8.816 -4.371 4.777 1.00 1.49 H new ATOM 0 HD12 ILE A 25 8.386 -3.237 3.475 1.00 1.49 H new ATOM 0 HD13 ILE A 25 8.002 -2.838 5.166 1.00 1.49 H new