USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=5 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 -94:sc= 1.26 USER MOD Single : A 13 GLN : amide:sc= -0.903 K(o=-0.9,f=-9.2!) USER MOD Single : A 14 ASN :FLIP amide:sc= 0 F(o=-0.52,f=0) USER MOD Single : A 16 CYS SG : rot 180:sc= 0.0563 USER MOD Single : A 19 THR OG1 : rot 81:sc= 0.204 USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 5.998 -3.933 -1.999 1.00 1.06 N ATOM 63 CA GLY A 5 6.928 -3.291 -2.975 1.00 1.13 C ATOM 64 C GLY A 5 6.109 -2.632 -4.088 1.00 1.05 C ATOM 65 O GLY A 5 6.541 -1.671 -4.694 1.00 1.06 O ATOM 0 HA2 GLY A 5 7.546 -2.547 -2.472 1.00 1.13 H new ATOM 0 HA3 GLY A 5 7.604 -4.035 -3.396 1.00 1.13 H new ATOM 69 N GLU A 6 4.931 -3.144 -4.366 1.00 1.04 N ATOM 70 CA GLU A 6 4.084 -2.552 -5.442 1.00 1.05 C ATOM 71 C GLU A 6 3.736 -1.089 -5.120 1.00 0.86 C ATOM 72 O GLU A 6 3.731 -0.673 -3.973 1.00 0.78 O ATOM 73 CB GLU A 6 2.816 -3.413 -5.486 1.00 1.11 C ATOM 74 CG GLU A 6 2.607 -3.950 -6.911 1.00 1.36 C ATOM 75 CD GLU A 6 1.601 -3.082 -7.681 1.00 1.35 C ATOM 76 OE1 GLU A 6 1.411 -1.930 -7.308 1.00 1.39 O ATOM 77 OE2 GLU A 6 1.026 -3.590 -8.626 1.00 1.80 O ATOM 0 H GLU A 6 4.523 -3.949 -3.890 1.00 1.04 H new ATOM 0 HA GLU A 6 4.601 -2.544 -6.402 1.00 1.05 H new ATOM 0 HB2 GLU A 6 2.902 -4.242 -4.783 1.00 1.11 H new ATOM 0 HB3 GLU A 6 1.953 -2.823 -5.179 1.00 1.11 H new ATOM 0 HG2 GLU A 6 3.559 -3.967 -7.441 1.00 1.36 H new ATOM 0 HG3 GLU A 6 2.248 -4.978 -6.868 1.00 1.36 H new ATOM 84 N SER A 7 3.442 -0.314 -6.134 1.00 0.88 N ATOM 85 CA SER A 7 3.091 1.133 -5.933 1.00 0.76 C ATOM 86 C SER A 7 1.926 1.306 -4.949 1.00 0.66 C ATOM 87 O SER A 7 1.143 0.401 -4.720 1.00 0.75 O ATOM 88 CB SER A 7 2.682 1.631 -7.317 1.00 0.93 C ATOM 89 OG SER A 7 3.780 2.313 -7.909 1.00 1.23 O ATOM 0 H SER A 7 3.429 -0.623 -7.106 1.00 0.88 H new ATOM 0 HA SER A 7 3.930 1.687 -5.511 1.00 0.76 H new ATOM 0 HB2 SER A 7 2.378 0.793 -7.944 1.00 0.93 H new ATOM 0 HB3 SER A 7 1.823 2.298 -7.238 1.00 0.93 H new ATOM 0 HG SER A 7 3.524 2.634 -8.799 1.00 1.23 H new ATOM 95 N CYS A 8 1.805 2.473 -4.367 1.00 0.55 N ATOM 96 CA CYS A 8 0.697 2.716 -3.394 1.00 0.53 C ATOM 97 C CYS A 8 0.669 4.182 -2.952 1.00 0.56 C ATOM 98 O CYS A 8 1.682 4.858 -2.943 1.00 0.56 O ATOM 99 CB CYS A 8 1.022 1.819 -2.203 1.00 0.38 C ATOM 100 SG CYS A 8 -0.151 2.134 -0.867 1.00 0.40 S ATOM 0 H CYS A 8 2.425 3.267 -4.524 1.00 0.55 H new ATOM 0 HA CYS A 8 -0.279 2.500 -3.830 1.00 0.53 H new ATOM 0 HB2 CYS A 8 0.976 0.772 -2.501 1.00 0.38 H new ATOM 0 HB3 CYS A 8 2.039 2.008 -1.859 1.00 0.38 H new ATOM 105 N ASP A 9 -0.480 4.669 -2.575 1.00 0.72 N ATOM 106 CA ASP A 9 -0.587 6.084 -2.116 1.00 0.87 C ATOM 107 C ASP A 9 -0.798 6.115 -0.592 1.00 0.88 C ATOM 108 O ASP A 9 -0.899 5.088 0.052 1.00 0.83 O ATOM 109 CB ASP A 9 -1.812 6.657 -2.847 1.00 1.11 C ATOM 110 CG ASP A 9 -1.910 6.084 -4.265 1.00 1.17 C ATOM 111 OD1 ASP A 9 -1.131 6.500 -5.105 1.00 1.26 O ATOM 112 OD2 ASP A 9 -2.762 5.235 -4.484 1.00 1.23 O ATOM 0 H ASP A 9 -1.355 4.145 -2.565 1.00 0.72 H new ATOM 0 HA ASP A 9 0.311 6.663 -2.332 1.00 0.87 H new ATOM 0 HB2 ASP A 9 -2.718 6.420 -2.290 1.00 1.11 H new ATOM 0 HB3 ASP A 9 -1.740 7.744 -2.892 1.00 1.11 H new ATOM 117 N ILE A 10 -0.874 7.284 -0.011 1.00 1.03 N ATOM 118 CA ILE A 10 -1.091 7.370 1.471 1.00 1.11 C ATOM 119 C ILE A 10 -2.570 7.101 1.773 1.00 1.21 C ATOM 120 O ILE A 10 -2.929 6.087 2.343 1.00 1.17 O ATOM 121 CB ILE A 10 -0.700 8.802 1.879 1.00 1.29 C ATOM 122 CG1 ILE A 10 0.605 9.219 1.189 1.00 1.25 C ATOM 123 CG2 ILE A 10 -0.502 8.852 3.392 1.00 1.38 C ATOM 124 CD1 ILE A 10 0.291 10.169 0.027 1.00 1.37 C ATOM 0 H ILE A 10 -0.796 8.180 -0.492 1.00 1.03 H new ATOM 0 HA ILE A 10 -0.498 6.640 2.022 1.00 1.11 H new ATOM 0 HB ILE A 10 -1.494 9.485 1.577 1.00 1.29 H new ATOM 0 HG12 ILE A 10 1.266 9.709 1.904 1.00 1.25 H new ATOM 0 HG13 ILE A 10 1.131 8.338 0.820 1.00 1.25 H new ATOM 0 HG21 ILE A 10 -0.225 9.863 3.689 1.00 1.38 H new ATOM 0 HG22 ILE A 10 -1.429 8.569 3.890 1.00 1.38 H new ATOM 0 HG23 ILE A 10 0.290 8.160 3.678 1.00 1.38 H new ATOM 0 HD11 ILE A 10 1.219 10.465 -0.462 1.00 1.37 H new ATOM 0 HD12 ILE A 10 -0.353 9.664 -0.692 1.00 1.37 H new ATOM 0 HD13 ILE A 10 -0.216 11.055 0.408 1.00 1.37 H new ATOM 136 N PHE A 11 -3.426 8.000 1.362 1.00 1.38 N ATOM 137 CA PHE A 11 -4.900 7.820 1.574 1.00 1.50 C ATOM 138 C PHE A 11 -5.385 6.592 0.791 1.00 1.37 C ATOM 139 O PHE A 11 -6.231 5.842 1.240 1.00 1.39 O ATOM 140 CB PHE A 11 -5.555 9.107 1.023 1.00 1.74 C ATOM 141 CG PHE A 11 -5.070 9.397 -0.385 1.00 1.71 C ATOM 142 CD1 PHE A 11 -5.678 8.773 -1.479 1.00 1.72 C ATOM 143 CD2 PHE A 11 -3.996 10.273 -0.590 1.00 1.72 C ATOM 144 CE1 PHE A 11 -5.214 9.020 -2.775 1.00 1.75 C ATOM 145 CE2 PHE A 11 -3.534 10.523 -1.885 1.00 1.72 C ATOM 146 CZ PHE A 11 -4.140 9.894 -2.979 1.00 1.75 C ATOM 0 H PHE A 11 -3.167 8.862 0.883 1.00 1.38 H new ATOM 0 HA PHE A 11 -5.153 7.661 2.622 1.00 1.50 H new ATOM 0 HB2 PHE A 11 -6.640 8.998 1.024 1.00 1.74 H new ATOM 0 HB3 PHE A 11 -5.319 9.948 1.674 1.00 1.74 H new ATOM 0 HD1 PHE A 11 -6.507 8.099 -1.323 1.00 1.72 H new ATOM 0 HD2 PHE A 11 -3.525 10.755 0.254 1.00 1.72 H new ATOM 0 HE1 PHE A 11 -5.684 8.536 -3.618 1.00 1.75 H new ATOM 0 HE2 PHE A 11 -2.709 11.202 -2.042 1.00 1.72 H new ATOM 0 HZ PHE A 11 -3.779 10.083 -3.979 1.00 1.75 H new ATOM 156 N SER A 12 -4.840 6.394 -0.377 1.00 1.28 N ATOM 157 CA SER A 12 -5.230 5.233 -1.230 1.00 1.21 C ATOM 158 C SER A 12 -4.232 4.082 -1.027 1.00 0.97 C ATOM 159 O SER A 12 -3.176 4.032 -1.633 1.00 0.94 O ATOM 160 CB SER A 12 -5.186 5.781 -2.661 1.00 1.34 C ATOM 161 OG SER A 12 -5.068 4.705 -3.582 1.00 1.32 O ATOM 0 H SER A 12 -4.127 6.999 -0.785 1.00 1.28 H new ATOM 0 HA SER A 12 -6.213 4.829 -0.989 1.00 1.21 H new ATOM 0 HB2 SER A 12 -6.090 6.354 -2.870 1.00 1.34 H new ATOM 0 HB3 SER A 12 -4.343 6.463 -2.774 1.00 1.34 H new ATOM 0 HG SER A 12 -4.123 4.561 -3.797 1.00 1.32 H new ATOM 167 N GLN A 13 -4.558 3.160 -0.158 1.00 0.83 N ATOM 168 CA GLN A 13 -3.630 2.012 0.113 1.00 0.61 C ATOM 169 C GLN A 13 -3.876 0.874 -0.891 1.00 0.61 C ATOM 170 O GLN A 13 -5.004 0.571 -1.230 1.00 0.78 O ATOM 171 CB GLN A 13 -3.963 1.547 1.543 1.00 0.66 C ATOM 172 CG GLN A 13 -4.067 2.754 2.495 1.00 0.82 C ATOM 173 CD GLN A 13 -2.831 2.827 3.397 1.00 0.77 C ATOM 174 OE1 GLN A 13 -2.447 1.854 4.012 1.00 0.69 O ATOM 175 NE2 GLN A 13 -2.189 3.950 3.503 1.00 0.95 N ATOM 0 H GLN A 13 -5.426 3.149 0.378 1.00 0.83 H new ATOM 0 HA GLN A 13 -2.584 2.303 0.013 1.00 0.61 H new ATOM 0 HB2 GLN A 13 -4.903 0.995 1.542 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -3.192 0.863 1.897 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -4.159 3.674 1.918 1.00 0.82 H new ATOM 0 HG3 GLN A 13 -4.966 2.668 3.105 1.00 0.82 H new ATOM 0 HE21 GLN A 13 -2.508 4.770 2.988 1.00 0.95 H new ATOM 0 HE22 GLN A 13 -1.365 4.012 4.101 1.00 0.95 H new ATOM 184 N ASN A 14 -2.832 0.229 -1.361 1.00 0.50 N ATOM 185 CA ASN A 14 -3.019 -0.896 -2.331 1.00 0.64 C ATOM 186 C ASN A 14 -2.961 -2.247 -1.592 1.00 0.60 C ATOM 187 O ASN A 14 -3.356 -3.271 -2.120 1.00 0.79 O ATOM 188 CB ASN A 14 -1.857 -0.753 -3.327 1.00 0.69 C ATOM 189 CG ASN A 14 -2.245 0.220 -4.442 1.00 0.83 C ATOM 190 OD1 ASN A 14 -2.663 1.412 -4.139 1.00 1.06 O flip ATOM 191 ND2 ASN A 14 -2.162 -0.110 -5.608 1.00 0.91 N flip ATOM 0 H ASN A 14 -1.863 0.433 -1.115 1.00 0.50 H new ATOM 0 HA ASN A 14 -3.985 -0.862 -2.835 1.00 0.64 H new ATOM 0 HB2 ASN A 14 -0.967 -0.393 -2.811 1.00 0.69 H new ATOM 0 HB3 ASN A 14 -1.608 -1.726 -3.751 1.00 0.69 H new ATOM 0 HD21 ASN A 14 -1.834 -1.045 -5.851 1.00 0.91 H new ATOM 0 HD22 ASN A 14 -2.420 0.548 -6.344 1.00 0.91 H new ATOM 198 N CYS A 15 -2.483 -2.246 -0.366 1.00 0.40 N ATOM 199 CA CYS A 15 -2.401 -3.513 0.427 1.00 0.37 C ATOM 200 C CYS A 15 -3.706 -3.723 1.214 1.00 0.37 C ATOM 201 O CYS A 15 -3.961 -3.031 2.182 1.00 0.39 O ATOM 202 CB CYS A 15 -1.224 -3.315 1.390 1.00 0.35 C ATOM 203 SG CYS A 15 0.336 -3.411 0.474 1.00 0.57 S ATOM 0 H CYS A 15 -2.145 -1.415 0.119 1.00 0.40 H new ATOM 0 HA CYS A 15 -2.260 -4.387 -0.208 1.00 0.37 H new ATOM 0 HB2 CYS A 15 -1.306 -2.348 1.887 1.00 0.35 H new ATOM 0 HB3 CYS A 15 -1.247 -4.077 2.169 1.00 0.35 H new ATOM 208 N CYS A 16 -4.523 -4.676 0.817 1.00 0.51 N ATOM 209 CA CYS A 16 -5.812 -4.934 1.545 1.00 0.60 C ATOM 210 C CYS A 16 -5.555 -5.103 3.038 1.00 0.48 C ATOM 211 O CYS A 16 -6.268 -4.572 3.863 1.00 0.66 O ATOM 212 CB CYS A 16 -6.365 -6.235 0.957 1.00 0.74 C ATOM 213 SG CYS A 16 -6.682 -6.017 -0.812 1.00 1.10 S ATOM 0 H CYS A 16 -4.352 -5.287 0.018 1.00 0.51 H new ATOM 0 HA CYS A 16 -6.511 -4.105 1.429 1.00 0.60 H new ATOM 0 HB2 CYS A 16 -5.654 -7.047 1.112 1.00 0.74 H new ATOM 0 HB3 CYS A 16 -7.285 -6.515 1.470 1.00 0.74 H new ATOM 0 HG CYS A 16 -7.149 -7.124 -1.309 1.00 1.10 H new ATOM 218 N VAL A 17 -4.527 -5.825 3.381 1.00 0.33 N ATOM 219 CA VAL A 17 -4.199 -6.023 4.828 1.00 0.40 C ATOM 220 C VAL A 17 -2.724 -5.681 5.084 1.00 0.46 C ATOM 221 O VAL A 17 -2.000 -6.431 5.713 1.00 0.60 O ATOM 222 CB VAL A 17 -4.491 -7.504 5.132 1.00 0.46 C ATOM 223 CG1 VAL A 17 -5.981 -7.789 4.936 1.00 0.59 C ATOM 224 CG2 VAL A 17 -3.681 -8.409 4.198 1.00 0.59 C ATOM 0 H VAL A 17 -3.897 -6.288 2.726 1.00 0.33 H new ATOM 0 HA VAL A 17 -4.790 -5.373 5.473 1.00 0.40 H new ATOM 0 HB VAL A 17 -4.209 -7.708 6.165 1.00 0.46 H new ATOM 0 HG11 VAL A 17 -6.182 -8.838 5.152 1.00 0.59 H new ATOM 0 HG12 VAL A 17 -6.563 -7.161 5.610 1.00 0.59 H new ATOM 0 HG13 VAL A 17 -6.261 -7.571 3.905 1.00 0.59 H new ATOM 0 HG21 VAL A 17 -3.898 -9.453 4.425 1.00 0.59 H new ATOM 0 HG22 VAL A 17 -3.951 -8.199 3.163 1.00 0.59 H new ATOM 0 HG23 VAL A 17 -2.617 -8.220 4.341 1.00 0.59 H new ATOM 234 N GLY A 18 -2.276 -4.547 4.605 1.00 0.48 N ATOM 235 CA GLY A 18 -0.845 -4.158 4.825 1.00 0.67 C ATOM 236 C GLY A 18 -0.721 -2.638 4.943 1.00 0.71 C ATOM 237 O GLY A 18 -1.231 -1.904 4.119 1.00 0.71 O ATOM 0 H GLY A 18 -2.833 -3.877 4.075 1.00 0.48 H new ATOM 0 HA2 GLY A 18 -0.467 -4.632 5.731 1.00 0.67 H new ATOM 0 HA3 GLY A 18 -0.232 -4.517 3.998 1.00 0.67 H new ATOM 241 N THR A 19 -0.036 -2.162 5.954 1.00 0.85 N ATOM 242 CA THR A 19 0.146 -0.682 6.134 1.00 0.95 C ATOM 243 C THR A 19 0.748 -0.076 4.863 1.00 0.77 C ATOM 244 O THR A 19 1.772 -0.522 4.383 1.00 0.80 O ATOM 245 CB THR A 19 1.121 -0.526 7.315 1.00 1.25 C ATOM 246 OG1 THR A 19 1.360 -1.790 7.923 1.00 1.31 O ATOM 247 CG2 THR A 19 0.519 0.421 8.349 1.00 1.69 C ATOM 0 H THR A 19 0.409 -2.737 6.669 1.00 0.85 H new ATOM 0 HA THR A 19 -0.799 -0.173 6.325 1.00 0.95 H new ATOM 0 HB THR A 19 2.063 -0.122 6.945 1.00 1.25 H new ATOM 0 HG1 THR A 19 2.030 -2.282 7.403 1.00 1.31 H new ATOM 0 HG21 THR A 19 1.209 0.532 9.186 1.00 1.69 H new ATOM 0 HG22 THR A 19 0.343 1.395 7.892 1.00 1.69 H new ATOM 0 HG23 THR A 19 -0.426 0.014 8.709 1.00 1.69 H new ATOM 255 N CYS A 20 0.108 0.915 4.293 1.00 0.69 N ATOM 256 CA CYS A 20 0.644 1.511 3.028 1.00 0.52 C ATOM 257 C CYS A 20 0.953 3.012 3.156 1.00 0.65 C ATOM 258 O CYS A 20 1.090 3.683 2.154 1.00 0.62 O ATOM 259 CB CYS A 20 -0.472 1.294 2.009 1.00 0.40 C ATOM 260 SG CYS A 20 0.235 0.677 0.469 1.00 0.24 S ATOM 0 H CYS A 20 -0.753 1.334 4.643 1.00 0.69 H new ATOM 0 HA CYS A 20 1.590 1.046 2.750 1.00 0.52 H new ATOM 0 HB2 CYS A 20 -1.201 0.583 2.398 1.00 0.40 H new ATOM 0 HB3 CYS A 20 -1.003 2.229 1.830 1.00 0.40 H new ATOM 265 N ALA A 21 1.064 3.537 4.364 1.00 0.84 N ATOM 266 CA ALA A 21 1.360 5.011 4.565 1.00 0.99 C ATOM 267 C ALA A 21 2.102 5.620 3.357 1.00 0.92 C ATOM 268 O ALA A 21 1.619 6.538 2.723 1.00 0.96 O ATOM 269 CB ALA A 21 2.233 5.066 5.821 1.00 1.17 C ATOM 0 H ALA A 21 0.962 3.005 5.228 1.00 0.84 H new ATOM 0 HA ALA A 21 0.443 5.591 4.667 1.00 0.99 H new ATOM 0 HB1 ALA A 21 2.493 6.102 6.038 1.00 1.17 H new ATOM 0 HB2 ALA A 21 1.685 4.645 6.664 1.00 1.17 H new ATOM 0 HB3 ALA A 21 3.144 4.490 5.657 1.00 1.17 H new ATOM 275 N PHE A 22 3.259 5.099 3.034 1.00 0.84 N ATOM 276 CA PHE A 22 4.029 5.619 1.857 1.00 0.77 C ATOM 277 C PHE A 22 4.608 4.454 1.030 1.00 0.57 C ATOM 278 O PHE A 22 5.456 4.649 0.181 1.00 0.54 O ATOM 279 CB PHE A 22 5.152 6.464 2.459 1.00 0.95 C ATOM 280 CG PHE A 22 4.744 7.924 2.432 1.00 1.14 C ATOM 281 CD1 PHE A 22 4.761 8.636 1.223 1.00 1.21 C ATOM 282 CD2 PHE A 22 4.346 8.566 3.612 1.00 1.47 C ATOM 283 CE1 PHE A 22 4.380 9.982 1.198 1.00 1.54 C ATOM 284 CE2 PHE A 22 3.966 9.913 3.583 1.00 1.75 C ATOM 285 CZ PHE A 22 3.984 10.621 2.377 1.00 1.76 C ATOM 0 H PHE A 22 3.707 4.332 3.536 1.00 0.84 H new ATOM 0 HA PHE A 22 3.401 6.198 1.181 1.00 0.77 H new ATOM 0 HB2 PHE A 22 5.352 6.149 3.483 1.00 0.95 H new ATOM 0 HB3 PHE A 22 6.074 6.321 1.895 1.00 0.95 H new ATOM 0 HD1 PHE A 22 5.068 8.145 0.312 1.00 1.21 H new ATOM 0 HD2 PHE A 22 4.332 8.021 4.545 1.00 1.47 H new ATOM 0 HE1 PHE A 22 4.392 10.528 0.266 1.00 1.54 H new ATOM 0 HE2 PHE A 22 3.658 10.406 4.493 1.00 1.75 H new ATOM 0 HZ PHE A 22 3.692 11.661 2.356 1.00 1.76 H new ATOM 295 N ILE A 23 4.144 3.242 1.270 1.00 0.52 N ATOM 296 CA ILE A 23 4.652 2.045 0.503 1.00 0.45 C ATOM 297 C ILE A 23 3.778 0.821 0.814 1.00 0.43 C ATOM 298 O ILE A 23 3.290 0.670 1.915 1.00 0.53 O ATOM 299 CB ILE A 23 6.110 1.774 0.953 1.00 0.65 C ATOM 300 CG1 ILE A 23 6.524 2.677 2.126 1.00 0.82 C ATOM 301 CG2 ILE A 23 7.047 2.029 -0.230 1.00 0.67 C ATOM 302 CD1 ILE A 23 7.773 2.103 2.804 1.00 1.09 C ATOM 0 H ILE A 23 3.431 3.029 1.968 1.00 0.52 H new ATOM 0 HA ILE A 23 4.614 2.237 -0.569 1.00 0.45 H new ATOM 0 HB ILE A 23 6.176 0.739 1.288 1.00 0.65 H new ATOM 0 HG12 ILE A 23 6.725 3.686 1.767 1.00 0.82 H new ATOM 0 HG13 ILE A 23 5.709 2.751 2.846 1.00 0.82 H new ATOM 0 HG21 ILE A 23 8.077 1.842 0.074 1.00 0.67 H new ATOM 0 HG22 ILE A 23 6.785 1.363 -1.052 1.00 0.67 H new ATOM 0 HG23 ILE A 23 6.948 3.064 -0.556 1.00 0.67 H new ATOM 0 HD11 ILE A 23 8.064 2.746 3.635 1.00 1.09 H new ATOM 0 HD12 ILE A 23 7.557 1.102 3.178 1.00 1.09 H new ATOM 0 HD13 ILE A 23 8.588 2.052 2.082 1.00 1.09 H new ATOM 314 N CYS A 24 3.581 -0.053 -0.143 1.00 0.42 N ATOM 315 CA CYS A 24 2.725 -1.265 0.107 1.00 0.47 C ATOM 316 C CYS A 24 3.578 -2.485 0.486 1.00 0.64 C ATOM 317 O CYS A 24 4.506 -2.846 -0.216 1.00 0.75 O ATOM 318 CB CYS A 24 1.980 -1.523 -1.208 1.00 0.50 C ATOM 319 SG CYS A 24 0.248 -1.893 -0.854 1.00 0.47 S ATOM 0 H CYS A 24 3.972 0.016 -1.083 1.00 0.42 H new ATOM 0 HA CYS A 24 2.041 -1.097 0.939 1.00 0.47 H new ATOM 0 HB2 CYS A 24 2.052 -0.650 -1.857 1.00 0.50 H new ATOM 0 HB3 CYS A 24 2.439 -2.355 -1.742 1.00 0.50 H new ATOM 324 N ILE A 25 3.259 -3.125 1.590 1.00 0.68 N ATOM 325 CA ILE A 25 4.035 -4.332 2.030 1.00 0.86 C ATOM 326 C ILE A 25 3.088 -5.543 2.212 1.00 0.83 C ATOM 327 O ILE A 25 3.030 -6.152 3.264 1.00 0.91 O ATOM 328 CB ILE A 25 4.677 -3.924 3.366 1.00 0.95 C ATOM 329 CG1 ILE A 25 5.536 -2.668 3.167 1.00 1.03 C ATOM 330 CG2 ILE A 25 5.567 -5.060 3.878 1.00 1.17 C ATOM 331 CD1 ILE A 25 5.064 -1.562 4.113 1.00 1.16 C ATOM 0 H ILE A 25 2.491 -2.861 2.207 1.00 0.68 H new ATOM 0 HA ILE A 25 4.785 -4.635 1.299 1.00 0.86 H new ATOM 0 HB ILE A 25 3.889 -3.718 4.090 1.00 0.95 H new ATOM 0 HG12 ILE A 25 6.584 -2.899 3.357 1.00 1.03 H new ATOM 0 HG13 ILE A 25 5.467 -2.329 2.133 1.00 1.03 H new ATOM 0 HG21 ILE A 25 6.021 -4.768 4.825 1.00 1.17 H new ATOM 0 HG22 ILE A 25 4.964 -5.956 4.025 1.00 1.17 H new ATOM 0 HG23 ILE A 25 6.350 -5.266 3.148 1.00 1.17 H new ATOM 0 HD11 ILE A 25 5.677 -0.673 3.968 1.00 1.16 H new ATOM 0 HD12 ILE A 25 4.022 -1.323 3.902 1.00 1.16 H new ATOM 0 HD13 ILE A 25 5.156 -1.902 5.145 1.00 1.16 H new