USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 156 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.759 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN :FLIP amide:sc= 1.18 F(o=-0.15,f=1.2) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N LYS A 3 1.093 12.979 -4.848 1.00 40.14 N ATOM 32 CA LYS A 3 1.184 11.959 -3.818 1.00 13.05 C ATOM 33 C LYS A 3 2.566 12.022 -3.164 1.00 14.11 C ATOM 34 O LYS A 3 3.526 12.485 -3.777 1.00 52.33 O ATOM 35 CB LYS A 3 0.837 10.584 -4.392 1.00 44.04 C ATOM 36 CG LYS A 3 -0.642 10.507 -4.777 1.00 4.21 C ATOM 37 CD LYS A 3 -0.815 10.529 -6.297 1.00 3.11 C ATOM 38 CE LYS A 3 -1.760 9.418 -6.757 1.00 74.10 C ATOM 39 NZ LYS A 3 -1.835 9.380 -8.235 1.00 15.13 N ATOM 0 HA LYS A 3 0.451 12.145 -3.033 1.00 13.05 H new ATOM 0 HB2 LYS A 3 1.455 10.385 -5.268 1.00 44.04 H new ATOM 0 HB3 LYS A 3 1.066 9.811 -3.658 1.00 44.04 H new ATOM 0 HG2 LYS A 3 -1.080 9.595 -4.371 1.00 4.21 H new ATOM 0 HG3 LYS A 3 -1.181 11.345 -4.334 1.00 4.21 H new ATOM 0 HD2 LYS A 3 -1.208 11.497 -6.608 1.00 3.11 H new ATOM 0 HD3 LYS A 3 0.155 10.409 -6.779 1.00 3.11 H new ATOM 0 HE2 LYS A 3 -1.411 8.457 -6.380 1.00 74.10 H new ATOM 0 HE3 LYS A 3 -2.754 9.582 -6.341 1.00 74.10 H new ATOM 0 HZ1 LYS A 3 -2.481 8.620 -8.530 1.00 15.13 H new ATOM 0 HZ2 LYS A 3 -2.189 10.292 -8.588 1.00 15.13 H new ATOM 0 HZ3 LYS A 3 -0.888 9.201 -8.626 1.00 15.13 H new ATOM 52 N TRP A 4 2.622 11.549 -1.927 1.00 42.44 N ATOM 53 CA TRP A 4 3.871 11.546 -1.184 1.00 14.21 C ATOM 54 C TRP A 4 4.192 10.099 -0.806 1.00 30.03 C ATOM 55 O TRP A 4 3.511 9.173 -1.244 1.00 40.22 O ATOM 56 CB TRP A 4 3.789 12.477 0.028 1.00 64.22 C ATOM 57 CG TRP A 4 2.561 12.245 0.909 1.00 33.34 C ATOM 58 CD1 TRP A 4 1.281 12.529 0.632 1.00 32.13 C ATOM 59 CD2 TRP A 4 2.548 11.665 2.231 1.00 72.20 C ATOM 60 NE1 TRP A 4 0.447 12.176 1.674 1.00 3.22 N ATOM 61 CE2 TRP A 4 1.242 11.634 2.677 1.00 23.11 C ATOM 62 CE3 TRP A 4 3.604 11.182 3.023 1.00 4.21 C ATOM 63 CZ2 TRP A 4 0.872 11.130 3.930 1.00 71.24 C ATOM 64 CZ3 TRP A 4 3.218 10.682 4.272 1.00 34.31 C ATOM 65 CH2 TRP A 4 1.908 10.644 4.736 1.00 31.31 C ATOM 0 H TRP A 4 1.823 11.166 -1.421 1.00 42.44 H new ATOM 0 HA TRP A 4 4.685 11.935 -1.795 1.00 14.21 H new ATOM 0 HB2 TRP A 4 4.687 12.349 0.633 1.00 64.22 H new ATOM 0 HB3 TRP A 4 3.784 13.510 -0.320 1.00 64.22 H new ATOM 0 HD1 TRP A 4 0.944 12.978 -0.291 1.00 32.13 H new ATOM 0 HE1 TRP A 4 -0.566 12.292 1.703 1.00 3.22 H new ATOM 0 HE3 TRP A 4 4.632 11.196 2.694 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -0.157 11.117 4.257 1.00 71.24 H new ATOM 0 HZ3 TRP A 4 3.992 10.299 4.921 1.00 34.31 H new ATOM 0 HH2 TRP A 4 1.691 10.241 5.714 1.00 31.31 H new ATOM 76 N THR A 5 5.230 9.949 0.004 1.00 13.13 N ATOM 77 CA THR A 5 5.650 8.630 0.446 1.00 13.24 C ATOM 78 C THR A 5 6.256 8.706 1.849 1.00 44.11 C ATOM 79 O THR A 5 7.323 9.290 2.037 1.00 35.12 O ATOM 80 CB THR A 5 6.610 8.064 -0.601 1.00 61.03 C ATOM 81 OG1 THR A 5 5.852 8.071 -1.808 1.00 15.35 O ATOM 82 CG2 THR A 5 6.925 6.585 -0.368 1.00 61.02 C ATOM 0 H THR A 5 5.793 10.719 0.366 1.00 13.13 H new ATOM 0 HA THR A 5 4.801 7.952 0.529 1.00 13.24 H new ATOM 0 HB THR A 5 7.536 8.639 -0.591 1.00 61.03 H new ATOM 0 HG1 THR A 5 6.400 7.720 -2.541 1.00 15.35 H new ATOM 0 HG21 THR A 5 7.610 6.233 -1.139 1.00 61.02 H new ATOM 0 HG22 THR A 5 7.386 6.461 0.612 1.00 61.02 H new ATOM 0 HG23 THR A 5 6.003 6.005 -0.411 1.00 61.02 H new ATOM 90 N TYR A 6 5.551 8.107 2.797 1.00 11.52 N ATOM 91 CA TYR A 6 6.007 8.100 4.177 1.00 75.11 C ATOM 92 C TYR A 6 6.993 6.956 4.422 1.00 1.43 C ATOM 93 O TYR A 6 8.119 7.187 4.860 1.00 21.45 O ATOM 94 CB TYR A 6 4.758 7.873 5.032 1.00 62.21 C ATOM 95 CG TYR A 6 4.921 8.292 6.494 1.00 10.13 C ATOM 96 CD1 TYR A 6 5.392 9.552 6.803 1.00 54.55 C ATOM 97 CD2 TYR A 6 4.597 7.410 7.505 1.00 3.22 C ATOM 98 CE1 TYR A 6 5.545 9.947 8.179 1.00 53.21 C ATOM 99 CE2 TYR A 6 4.750 7.805 8.882 1.00 64.25 C ATOM 100 CZ TYR A 6 5.217 9.054 9.150 1.00 34.15 C ATOM 101 OH TYR A 6 5.361 9.427 10.450 1.00 22.43 O ATOM 0 H TYR A 6 4.667 7.623 2.637 1.00 11.52 H new ATOM 0 HA TYR A 6 6.515 9.033 4.419 1.00 75.11 H new ATOM 0 HB2 TYR A 6 3.926 8.427 4.596 1.00 62.21 H new ATOM 0 HB3 TYR A 6 4.492 6.817 4.995 1.00 62.21 H new ATOM 0 HD1 TYR A 6 5.646 10.242 6.012 1.00 54.55 H new ATOM 0 HD2 TYR A 6 4.229 6.424 7.264 1.00 3.22 H new ATOM 0 HE1 TYR A 6 5.912 10.930 8.434 1.00 53.21 H new ATOM 0 HE2 TYR A 6 4.500 7.125 9.683 1.00 64.25 H new ATOM 0 HH TYR A 6 5.088 8.689 11.034 1.00 22.43 H new ATOM 111 N ASN A 7 6.534 5.749 4.129 1.00 64.50 N ATOM 112 CA ASN A 7 7.362 4.569 4.312 1.00 25.33 C ATOM 113 C ASN A 7 7.266 3.685 3.067 1.00 21.21 C ATOM 114 O ASN A 7 7.672 2.524 3.093 1.00 73.14 O ATOM 115 CB ASN A 7 6.891 3.746 5.513 1.00 4.33 C ATOM 116 CG ASN A 7 8.060 3.000 6.159 1.00 5.13 C ATOM 117 OD1 ASN A 7 8.228 3.271 7.451 1.00 10.32 O flip ATOM 118 ND2 ASN A 7 8.764 2.229 5.527 1.00 72.14 N flip ATOM 0 H ASN A 7 5.599 5.562 3.766 1.00 64.50 H new ATOM 0 HA ASN A 7 8.387 4.900 4.481 1.00 25.33 H new ATOM 0 HB2 ASN A 7 6.424 4.402 6.247 1.00 4.33 H new ATOM 0 HB3 ASN A 7 6.131 3.032 5.194 1.00 4.33 H new ATOM 0 HD21 ASN A 7 8.581 2.066 4.537 1.00 72.14 H new ATOM 0 HD22 ASN A 7 9.536 1.748 5.989 1.00 72.14 H new ATOM 125 N GLY A 8 6.727 4.268 2.007 1.00 53.22 N ATOM 126 CA GLY A 8 6.572 3.548 0.754 1.00 11.12 C ATOM 127 C GLY A 8 5.140 3.035 0.590 1.00 53.41 C ATOM 128 O GLY A 8 4.928 1.878 0.233 1.00 62.43 O ATOM 0 H GLY A 8 6.392 5.231 1.990 1.00 53.22 H new ATOM 0 HA2 GLY A 8 6.825 4.203 -0.080 1.00 11.12 H new ATOM 0 HA3 GLY A 8 7.268 2.710 0.724 1.00 11.12 H new ATOM 132 N ILE A 9 4.193 3.923 0.858 1.00 21.34 N ATOM 133 CA ILE A 9 2.787 3.575 0.745 1.00 70.53 C ATOM 134 C ILE A 9 2.162 4.366 -0.406 1.00 35.42 C ATOM 135 O ILE A 9 1.109 3.992 -0.920 1.00 55.23 O ATOM 136 CB ILE A 9 2.076 3.772 2.085 1.00 0.30 C ATOM 137 CG1 ILE A 9 2.904 3.195 3.235 1.00 12.32 C ATOM 138 CG2 ILE A 9 0.662 3.188 2.047 1.00 3.41 C ATOM 139 CD1 ILE A 9 3.679 4.298 3.959 1.00 24.43 C ATOM 0 H ILE A 9 4.372 4.883 1.153 1.00 21.34 H new ATOM 0 HA ILE A 9 2.674 2.518 0.504 1.00 70.53 H new ATOM 0 HB ILE A 9 1.977 4.842 2.265 1.00 0.30 H new ATOM 0 HG12 ILE A 9 2.248 2.684 3.940 1.00 12.32 H new ATOM 0 HG13 ILE A 9 3.600 2.450 2.849 1.00 12.32 H new ATOM 0 HG21 ILE A 9 0.179 3.341 3.012 1.00 3.41 H new ATOM 0 HG22 ILE A 9 0.084 3.685 1.268 1.00 3.41 H new ATOM 0 HG23 ILE A 9 0.715 2.120 1.833 1.00 3.41 H new ATOM 0 HD11 ILE A 9 4.259 3.861 4.772 1.00 24.43 H new ATOM 0 HD12 ILE A 9 4.352 4.791 3.257 1.00 24.43 H new ATOM 0 HD13 ILE A 9 2.979 5.028 4.365 1.00 24.43 H new ATOM 151 N THR A 10 2.837 5.444 -0.776 1.00 35.01 N ATOM 152 CA THR A 10 2.360 6.291 -1.856 1.00 41.01 C ATOM 153 C THR A 10 1.037 6.955 -1.469 1.00 61.24 C ATOM 154 O THR A 10 0.045 6.833 -2.186 1.00 52.51 O ATOM 155 CB THR A 10 2.264 5.435 -3.121 1.00 11.24 C ATOM 156 OG1 THR A 10 3.593 5.425 -3.635 1.00 54.43 O ATOM 157 CG2 THR A 10 1.443 6.108 -4.222 1.00 54.32 C ATOM 0 H THR A 10 3.710 5.750 -0.347 1.00 35.01 H new ATOM 0 HA THR A 10 3.052 7.110 -2.052 1.00 41.01 H new ATOM 0 HB THR A 10 1.819 4.471 -2.874 1.00 11.24 H new ATOM 0 HG1 THR A 10 3.622 4.890 -4.456 1.00 54.43 H new ATOM 0 HG21 THR A 10 1.406 5.459 -5.097 1.00 54.32 H new ATOM 0 HG22 THR A 10 0.430 6.289 -3.862 1.00 54.32 H new ATOM 0 HG23 THR A 10 1.906 7.057 -4.493 1.00 54.32 H new ATOM 165 N TYR A 11 1.065 7.642 -0.337 1.00 45.11 N ATOM 166 CA TYR A 11 -0.119 8.325 0.154 1.00 53.45 C ATOM 167 C TYR A 11 -0.638 9.332 -0.876 1.00 22.32 C ATOM 168 O TYR A 11 0.142 10.075 -1.470 1.00 13.25 O ATOM 169 CB TYR A 11 0.319 9.080 1.410 1.00 30.44 C ATOM 170 CG TYR A 11 0.154 8.281 2.705 1.00 73.22 C ATOM 171 CD1 TYR A 11 1.000 7.225 2.977 1.00 74.43 C ATOM 172 CD2 TYR A 11 -0.841 8.616 3.601 1.00 50.44 C ATOM 173 CE1 TYR A 11 0.844 6.473 4.195 1.00 61.21 C ATOM 174 CE2 TYR A 11 -0.997 7.865 4.819 1.00 65.42 C ATOM 175 CZ TYR A 11 -0.146 6.830 5.056 1.00 73.11 C ATOM 176 OH TYR A 11 -0.293 6.120 6.206 1.00 31.25 O ATOM 0 H TYR A 11 1.890 7.740 0.255 1.00 45.11 H new ATOM 0 HA TYR A 11 -0.918 7.611 0.353 1.00 53.45 H new ATOM 0 HB2 TYR A 11 1.365 9.367 1.303 1.00 30.44 H new ATOM 0 HB3 TYR A 11 -0.258 10.001 1.487 1.00 30.44 H new ATOM 0 HD1 TYR A 11 1.779 6.963 2.276 1.00 74.43 H new ATOM 0 HD2 TYR A 11 -1.503 9.442 3.388 1.00 50.44 H new ATOM 0 HE1 TYR A 11 1.499 5.644 4.420 1.00 61.21 H new ATOM 0 HE2 TYR A 11 -1.771 8.117 5.528 1.00 65.42 H new ATOM 0 HH TYR A 11 -1.039 6.488 6.724 1.00 31.25 H new ATOM 186 N GLU A 12 -1.950 9.323 -1.056 1.00 34.42 N ATOM 187 CA GLU A 12 -2.582 10.225 -2.003 1.00 52.31 C ATOM 188 C GLU A 12 -3.419 11.271 -1.263 1.00 71.31 C ATOM 189 O GLU A 12 -4.613 11.411 -1.522 1.00 13.41 O ATOM 190 CB GLU A 12 -3.436 9.453 -3.011 1.00 22.12 C ATOM 191 CG GLU A 12 -4.427 8.531 -2.297 1.00 41.13 C ATOM 192 CD GLU A 12 -5.405 7.903 -3.292 1.00 12.10 C ATOM 193 OE1 GLU A 12 -5.161 7.937 -4.507 1.00 51.12 O ATOM 194 OE2 GLU A 12 -6.451 7.364 -2.762 1.00 43.21 O ATOM 0 H GLU A 12 -2.593 8.705 -0.562 1.00 34.42 H new ATOM 0 HA GLU A 12 -1.800 10.741 -2.560 1.00 52.31 H new ATOM 0 HB2 GLU A 12 -3.978 10.154 -3.646 1.00 22.12 H new ATOM 0 HB3 GLU A 12 -2.791 8.864 -3.664 1.00 22.12 H new ATOM 0 HG2 GLU A 12 -3.884 7.746 -1.770 1.00 41.13 H new ATOM 0 HG3 GLU A 12 -4.979 9.096 -1.546 1.00 41.13 H new ATOM 287 N TYR A 22 -12.323 3.585 9.515 1.00 34.22 N ATOM 288 CA TYR A 22 -11.630 2.655 10.391 1.00 43.45 C ATOM 289 C TYR A 22 -10.654 3.393 11.310 1.00 33.55 C ATOM 290 O TYR A 22 -10.433 2.978 12.447 1.00 33.51 O ATOM 291 CB TYR A 22 -10.839 1.721 9.472 1.00 11.42 C ATOM 292 CG TYR A 22 -9.519 2.311 8.972 1.00 51.41 C ATOM 293 CD1 TYR A 22 -9.505 3.121 7.854 1.00 64.42 C ATOM 294 CD2 TYR A 22 -8.343 2.035 9.639 1.00 61.45 C ATOM 295 CE1 TYR A 22 -8.262 3.676 7.383 1.00 73.10 C ATOM 296 CE2 TYR A 22 -7.101 2.590 9.168 1.00 65.14 C ATOM 297 CZ TYR A 22 -7.122 3.383 8.063 1.00 5.21 C ATOM 298 OH TYR A 22 -5.948 3.908 7.618 1.00 32.34 O ATOM 0 HA TYR A 22 -12.339 2.119 11.022 1.00 43.45 H new ATOM 0 HB2 TYR A 22 -10.632 0.793 10.005 1.00 11.42 H new ATOM 0 HB3 TYR A 22 -11.458 1.463 8.613 1.00 11.42 H new ATOM 0 HD1 TYR A 22 -10.426 3.338 7.333 1.00 64.42 H new ATOM 0 HD2 TYR A 22 -8.354 1.403 10.514 1.00 61.45 H new ATOM 0 HE1 TYR A 22 -8.236 4.311 6.509 1.00 73.10 H new ATOM 0 HE2 TYR A 22 -6.173 2.381 9.680 1.00 65.14 H new ATOM 0 HH TYR A 22 -5.217 3.615 8.201 1.00 32.34 H new ATOM 308 N ALA A 23 -10.097 4.473 10.785 1.00 43.24 N ATOM 309 CA ALA A 23 -9.150 5.272 11.544 1.00 11.03 C ATOM 310 C ALA A 23 -9.636 5.393 12.990 1.00 21.41 C ATOM 311 O ALA A 23 -8.886 5.119 13.926 1.00 44.44 O ATOM 312 CB ALA A 23 -8.977 6.635 10.872 1.00 40.43 C ATOM 0 H ALA A 23 -10.283 4.814 9.842 1.00 43.24 H new ATOM 0 HA ALA A 23 -8.172 4.792 11.563 1.00 11.03 H new ATOM 0 HB1 ALA A 23 -8.267 7.234 11.442 1.00 40.43 H new ATOM 0 HB2 ALA A 23 -8.603 6.496 9.858 1.00 40.43 H new ATOM 0 HB3 ALA A 23 -9.938 7.148 10.837 1.00 40.43 H new ATOM 318 N LYS A 24 -10.888 5.802 13.128 1.00 74.04 N ATOM 319 CA LYS A 24 -11.483 5.962 14.444 1.00 53.14 C ATOM 320 C LYS A 24 -11.190 4.719 15.286 1.00 63.02 C ATOM 321 O LYS A 24 -10.823 4.829 16.455 1.00 54.11 O ATOM 322 CB LYS A 24 -12.974 6.285 14.322 1.00 20.41 C ATOM 323 CG LYS A 24 -13.747 5.097 13.745 1.00 23.20 C ATOM 324 CD LYS A 24 -15.025 5.562 13.045 1.00 12.32 C ATOM 325 CE LYS A 24 -16.248 5.350 13.940 1.00 52.14 C ATOM 326 NZ LYS A 24 -17.495 5.582 13.177 1.00 41.55 N ATOM 0 H LYS A 24 -11.508 6.028 12.350 1.00 74.04 H new ATOM 0 HA LYS A 24 -11.038 6.811 14.963 1.00 53.14 H new ATOM 0 HB2 LYS A 24 -13.375 6.543 15.302 1.00 20.41 H new ATOM 0 HB3 LYS A 24 -13.110 7.157 13.682 1.00 20.41 H new ATOM 0 HG2 LYS A 24 -13.117 4.557 13.038 1.00 23.20 H new ATOM 0 HG3 LYS A 24 -13.999 4.400 14.544 1.00 23.20 H new ATOM 0 HD2 LYS A 24 -14.938 6.617 12.785 1.00 12.32 H new ATOM 0 HD3 LYS A 24 -15.153 5.013 12.112 1.00 12.32 H new ATOM 0 HE2 LYS A 24 -16.242 4.336 14.339 1.00 52.14 H new ATOM 0 HE3 LYS A 24 -16.204 6.028 14.792 1.00 52.14 H new ATOM 0 HZ1 LYS A 24 -18.315 5.434 13.799 1.00 41.55 H new ATOM 0 HZ2 LYS A 24 -17.505 6.558 12.817 1.00 41.55 H new ATOM 0 HZ3 LYS A 24 -17.542 4.918 12.378 1.00 41.55 H new ATOM 339 N ARG A 25 -11.362 3.564 14.659 1.00 45.51 N ATOM 340 CA ARG A 25 -11.120 2.302 15.336 1.00 24.21 C ATOM 341 C ARG A 25 -9.629 2.140 15.642 1.00 51.54 C ATOM 342 O ARG A 25 -9.260 1.653 16.709 1.00 1.30 O ATOM 343 CB ARG A 25 -11.589 1.121 14.484 1.00 52.10 C ATOM 344 CG ARG A 25 -13.099 1.184 14.244 1.00 0.30 C ATOM 345 CD ARG A 25 -13.872 0.826 15.515 1.00 3.11 C ATOM 346 NE ARG A 25 -14.549 2.028 16.051 1.00 20.22 N ATOM 347 CZ ARG A 25 -15.610 1.990 16.885 1.00 31.10 C ATOM 348 NH1 ARG A 25 -16.125 0.808 17.286 1.00 63.13 N ATOM 349 NH2 ARG A 25 -16.137 3.126 17.302 1.00 21.15 N ATOM 0 H ARG A 25 -11.666 3.476 13.689 1.00 45.51 H new ATOM 0 HA ARG A 25 -11.687 2.312 16.267 1.00 24.21 H new ATOM 0 HB2 ARG A 25 -11.065 1.126 13.528 1.00 52.10 H new ATOM 0 HB3 ARG A 25 -11.335 0.185 14.982 1.00 52.10 H new ATOM 0 HG2 ARG A 25 -13.377 2.185 13.915 1.00 0.30 H new ATOM 0 HG3 ARG A 25 -13.372 0.498 13.442 1.00 0.30 H new ATOM 0 HD2 ARG A 25 -14.607 0.051 15.297 1.00 3.11 H new ATOM 0 HD3 ARG A 25 -13.191 0.418 16.262 1.00 3.11 H new ATOM 0 HE ARG A 25 -14.192 2.942 15.773 1.00 20.22 H new ATOM 0 HH11 ARG A 25 -15.712 -0.065 16.959 1.00 63.13 H new ATOM 0 HH12 ARG A 25 -16.927 0.789 17.916 1.00 63.13 H new ATOM 0 HH21 ARG A 25 -15.742 4.015 16.994 1.00 21.15 H new ATOM 0 HH22 ARG A 25 -16.939 3.115 17.932 1.00 21.15 H new ATOM 362 N ILE A 26 -8.813 2.559 14.685 1.00 20.24 N ATOM 363 CA ILE A 26 -7.371 2.467 14.839 1.00 60.30 C ATOM 364 C ILE A 26 -6.964 3.091 16.175 1.00 21.23 C ATOM 365 O ILE A 26 -6.402 2.414 17.035 1.00 34.22 O ATOM 366 CB ILE A 26 -6.663 3.084 13.631 1.00 31.21 C ATOM 367 CG1 ILE A 26 -7.076 2.382 12.336 1.00 73.22 C ATOM 368 CG2 ILE A 26 -5.145 3.082 13.825 1.00 34.11 C ATOM 369 CD1 ILE A 26 -6.436 0.996 12.235 1.00 61.10 C ATOM 0 H ILE A 26 -9.123 2.963 13.801 1.00 20.24 H new ATOM 0 HA ILE A 26 -7.057 1.424 14.865 1.00 60.30 H new ATOM 0 HB ILE A 26 -6.976 4.125 13.547 1.00 31.21 H new ATOM 0 HG12 ILE A 26 -8.161 2.289 12.299 1.00 73.22 H new ATOM 0 HG13 ILE A 26 -6.779 2.987 11.479 1.00 73.22 H new ATOM 0 HG21 ILE A 26 -4.666 3.526 12.952 1.00 34.11 H new ATOM 0 HG22 ILE A 26 -4.891 3.662 14.712 1.00 34.11 H new ATOM 0 HG23 ILE A 26 -4.795 2.057 13.949 1.00 34.11 H new ATOM 0 HD11 ILE A 26 -6.746 0.519 11.305 1.00 61.10 H new ATOM 0 HD12 ILE A 26 -5.351 1.095 12.248 1.00 61.10 H new ATOM 0 HD13 ILE A 26 -6.755 0.386 13.080 1.00 61.10 H new ATOM 381 N ALA A 27 -7.263 4.375 16.308 1.00 62.31 N ATOM 382 CA ALA A 27 -6.935 5.098 17.525 1.00 60.41 C ATOM 383 C ALA A 27 -7.391 4.282 18.736 1.00 33.22 C ATOM 384 O ALA A 27 -6.600 4.006 19.637 1.00 14.21 O ATOM 385 CB ALA A 27 -7.576 6.486 17.482 1.00 2.34 C ATOM 0 H ALA A 27 -7.729 4.933 15.593 1.00 62.31 H new ATOM 0 HA ALA A 27 -5.857 5.239 17.610 1.00 60.41 H new ATOM 0 HB1 ALA A 27 -7.330 7.029 18.395 1.00 2.34 H new ATOM 0 HB2 ALA A 27 -7.197 7.035 16.620 1.00 2.34 H new ATOM 0 HB3 ALA A 27 -8.658 6.385 17.400 1.00 2.34 H new ATOM 391 N GLU A 28 -8.665 3.918 18.719 1.00 52.33 N ATOM 392 CA GLU A 28 -9.236 3.140 19.804 1.00 32.45 C ATOM 393 C GLU A 28 -8.302 1.987 20.179 1.00 35.12 C ATOM 394 O GLU A 28 -7.824 1.914 21.310 1.00 63.32 O ATOM 395 CB GLU A 28 -10.627 2.620 19.434 1.00 0.44 C ATOM 396 CG GLU A 28 -11.645 3.762 19.393 1.00 72.41 C ATOM 397 CD GLU A 28 -12.934 3.373 20.120 1.00 73.04 C ATOM 398 OE1 GLU A 28 -13.211 3.892 21.211 1.00 31.13 O ATOM 399 OE2 GLU A 28 -13.661 2.499 19.510 1.00 35.02 O ATOM 0 H GLU A 28 -9.318 4.148 17.970 1.00 52.33 H new ATOM 0 HA GLU A 28 -9.346 3.790 20.672 1.00 32.45 H new ATOM 0 HB2 GLU A 28 -10.589 2.127 18.463 1.00 0.44 H new ATOM 0 HB3 GLU A 28 -10.944 1.871 20.159 1.00 0.44 H new ATOM 0 HG2 GLU A 28 -11.217 4.652 19.854 1.00 72.41 H new ATOM 0 HG3 GLU A 28 -11.870 4.017 18.357 1.00 72.41 H new ATOM 407 N ALA A 29 -8.072 1.115 19.209 1.00 45.25 N ATOM 408 CA ALA A 29 -7.204 -0.030 19.422 1.00 24.43 C ATOM 409 C ALA A 29 -5.885 0.442 20.037 1.00 3.12 C ATOM 410 O ALA A 29 -5.537 0.046 21.149 1.00 42.44 O ATOM 411 CB ALA A 29 -6.998 -0.769 18.099 1.00 71.55 C ATOM 0 H ALA A 29 -8.472 1.178 18.273 1.00 45.25 H new ATOM 0 HA ALA A 29 -7.661 -0.732 20.120 1.00 24.43 H new ATOM 0 HB1 ALA A 29 -6.347 -1.628 18.260 1.00 71.55 H new ATOM 0 HB2 ALA A 29 -7.961 -1.110 17.719 1.00 71.55 H new ATOM 0 HB3 ALA A 29 -6.539 -0.096 17.374 1.00 71.55 H new ATOM 417 N MET A 30 -5.186 1.282 19.287 1.00 35.11 N ATOM 418 CA MET A 30 -3.913 1.813 19.744 1.00 35.35 C ATOM 419 C MET A 30 -3.948 2.102 21.247 1.00 63.54 C ATOM 420 O MET A 30 -3.112 1.601 21.998 1.00 50.12 O ATOM 421 CB MET A 30 -3.595 3.101 18.984 1.00 45.22 C ATOM 422 CG MET A 30 -3.296 2.809 17.512 1.00 53.33 C ATOM 423 SD MET A 30 -2.003 3.891 16.925 1.00 72.33 S ATOM 424 CE MET A 30 -0.822 2.680 16.355 1.00 4.10 C ATOM 0 H MET A 30 -5.478 1.608 18.366 1.00 35.11 H new ATOM 0 HA MET A 30 -3.140 1.068 19.554 1.00 35.35 H new ATOM 0 HB2 MET A 30 -4.437 3.789 19.058 1.00 45.22 H new ATOM 0 HB3 MET A 30 -2.738 3.596 19.442 1.00 45.22 H new ATOM 0 HG2 MET A 30 -2.993 1.769 17.393 1.00 53.33 H new ATOM 0 HG3 MET A 30 -4.197 2.948 16.915 1.00 53.33 H new ATOM 0 HE1 MET A 30 0.055 3.188 15.953 1.00 4.10 H new ATOM 0 HE2 MET A 30 -0.523 2.043 17.188 1.00 4.10 H new ATOM 0 HE3 MET A 30 -1.276 2.068 15.575 1.00 4.10 H new