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 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc=-0.00959 X(o=-0.0096,f=0.13) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0495 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 145:sc= -0.22 (180deg=-1.77!) USER MOD ----------------------------------------------------------------- ATOM 31 N LYS A 3 -0.233 8.205 -2.681 1.00 44.32 N ATOM 32 CA LYS A 3 0.884 9.134 -2.651 1.00 45.02 C ATOM 33 C LYS A 3 0.441 10.477 -3.235 1.00 45.01 C ATOM 34 O LYS A 3 -0.560 10.549 -3.946 1.00 31.05 O ATOM 35 CB LYS A 3 2.102 8.530 -3.353 1.00 64.01 C ATOM 36 CG LYS A 3 1.732 8.011 -4.744 1.00 22.10 C ATOM 37 CD LYS A 3 1.681 6.482 -4.763 1.00 21.21 C ATOM 38 CE LYS A 3 2.159 5.934 -6.109 1.00 73.02 C ATOM 39 NZ LYS A 3 2.026 4.460 -6.146 1.00 13.43 N ATOM 0 HA LYS A 3 1.197 9.320 -1.624 1.00 45.02 H new ATOM 0 HB2 LYS A 3 2.887 9.282 -3.438 1.00 64.01 H new ATOM 0 HB3 LYS A 3 2.505 7.715 -2.752 1.00 64.01 H new ATOM 0 HG2 LYS A 3 0.764 8.414 -5.041 1.00 22.10 H new ATOM 0 HG3 LYS A 3 2.461 8.363 -5.473 1.00 22.10 H new ATOM 0 HD2 LYS A 3 2.304 6.084 -3.962 1.00 21.21 H new ATOM 0 HD3 LYS A 3 0.662 6.146 -4.571 1.00 21.21 H new ATOM 0 HE2 LYS A 3 1.577 6.378 -6.916 1.00 73.02 H new ATOM 0 HE3 LYS A 3 3.199 6.215 -6.274 1.00 73.02 H new ATOM 0 HZ1 LYS A 3 2.355 4.105 -7.066 1.00 13.43 H new ATOM 0 HZ2 LYS A 3 2.601 4.040 -5.388 1.00 13.43 H new ATOM 0 HZ3 LYS A 3 1.029 4.198 -6.010 1.00 13.43 H new ATOM 52 N TRP A 4 1.209 11.508 -2.914 1.00 23.21 N ATOM 53 CA TRP A 4 0.909 12.845 -3.398 1.00 34.42 C ATOM 54 C TRP A 4 2.217 13.483 -3.868 1.00 62.43 C ATOM 55 O TRP A 4 3.287 13.171 -3.347 1.00 33.31 O ATOM 56 CB TRP A 4 0.194 13.668 -2.325 1.00 11.13 C ATOM 57 CG TRP A 4 0.772 13.494 -0.919 1.00 34.53 C ATOM 58 CD1 TRP A 4 0.660 12.433 -0.107 1.00 11.43 C ATOM 59 CD2 TRP A 4 1.561 14.456 -0.188 1.00 32.32 C ATOM 60 NE1 TRP A 4 1.317 12.641 1.089 1.00 33.13 N ATOM 61 CE2 TRP A 4 1.882 13.910 1.038 1.00 30.22 C ATOM 62 CE3 TRP A 4 1.989 15.745 -0.551 1.00 23.42 C ATOM 63 CZ2 TRP A 4 2.645 14.582 2.001 1.00 70.05 C ATOM 64 CZ3 TRP A 4 2.751 16.403 0.422 1.00 51.30 C ATOM 65 CH2 TRP A 4 3.083 15.868 1.661 1.00 73.31 C ATOM 0 H TRP A 4 2.039 11.444 -2.324 1.00 23.21 H new ATOM 0 HA TRP A 4 0.220 12.804 -4.241 1.00 34.42 H new ATOM 0 HB2 TRP A 4 0.242 14.722 -2.598 1.00 11.13 H new ATOM 0 HB3 TRP A 4 -0.860 13.390 -2.310 1.00 11.13 H new ATOM 0 HD1 TRP A 4 0.123 11.530 -0.357 1.00 11.43 H new ATOM 0 HE1 TRP A 4 1.377 11.984 1.867 1.00 33.13 H new ATOM 0 HE3 TRP A 4 1.749 16.192 -1.504 1.00 23.42 H new ATOM 0 HZ2 TRP A 4 2.883 14.133 2.954 1.00 70.05 H new ATOM 0 HZ3 TRP A 4 3.106 17.397 0.193 1.00 51.30 H new ATOM 0 HH2 TRP A 4 3.676 16.441 2.358 1.00 73.31 H new ATOM 76 N THR A 5 2.089 14.365 -4.849 1.00 23.53 N ATOM 77 CA THR A 5 3.248 15.049 -5.395 1.00 44.24 C ATOM 78 C THR A 5 3.208 16.536 -5.036 1.00 60.14 C ATOM 79 O THR A 5 2.532 17.320 -5.700 1.00 51.31 O ATOM 80 CB THR A 5 3.284 14.789 -6.903 1.00 20.24 C ATOM 81 OG1 THR A 5 3.080 13.383 -7.017 1.00 2.20 O ATOM 82 CG2 THR A 5 4.673 15.014 -7.503 1.00 62.01 C ATOM 0 H THR A 5 1.200 14.621 -5.279 1.00 23.53 H new ATOM 0 HA THR A 5 4.173 14.667 -4.962 1.00 44.24 H new ATOM 0 HB THR A 5 2.564 15.439 -7.401 1.00 20.24 H new ATOM 0 HG1 THR A 5 3.087 13.127 -7.963 1.00 2.20 H new ATOM 0 HG21 THR A 5 4.643 14.816 -8.574 1.00 62.01 H new ATOM 0 HG22 THR A 5 4.980 16.046 -7.333 1.00 62.01 H new ATOM 0 HG23 THR A 5 5.387 14.341 -7.029 1.00 62.01 H new ATOM 90 N TYR A 6 3.941 16.879 -3.987 1.00 74.50 N ATOM 91 CA TYR A 6 3.997 18.257 -3.532 1.00 1.33 C ATOM 92 C TYR A 6 5.350 18.889 -3.864 1.00 4.35 C ATOM 93 O TYR A 6 6.318 18.716 -3.125 1.00 24.23 O ATOM 94 CB TYR A 6 3.830 18.207 -2.012 1.00 23.53 C ATOM 95 CG TYR A 6 2.974 19.339 -1.442 1.00 30.04 C ATOM 96 CD1 TYR A 6 3.397 20.648 -1.554 1.00 21.21 C ATOM 97 CD2 TYR A 6 1.778 19.052 -0.815 1.00 23.31 C ATOM 98 CE1 TYR A 6 2.591 21.714 -1.017 1.00 62.43 C ATOM 99 CE2 TYR A 6 0.972 20.118 -0.278 1.00 63.43 C ATOM 100 CZ TYR A 6 1.419 21.396 -0.406 1.00 34.11 C ATOM 101 OH TYR A 6 0.657 22.403 0.101 1.00 64.41 O ATOM 0 H TYR A 6 4.501 16.226 -3.439 1.00 74.50 H new ATOM 0 HA TYR A 6 3.224 18.853 -4.018 1.00 1.33 H new ATOM 0 HB2 TYR A 6 3.381 17.252 -1.737 1.00 23.53 H new ATOM 0 HB3 TYR A 6 4.815 18.241 -1.547 1.00 23.53 H new ATOM 0 HD1 TYR A 6 4.333 20.873 -2.044 1.00 21.21 H new ATOM 0 HD2 TYR A 6 1.447 18.028 -0.727 1.00 23.31 H new ATOM 0 HE1 TYR A 6 2.910 22.743 -1.098 1.00 62.43 H new ATOM 0 HE2 TYR A 6 0.034 19.907 0.215 1.00 63.43 H new ATOM 0 HH TYR A 6 -0.152 22.028 0.507 1.00 64.41 H new ATOM 111 N ASN A 7 5.374 19.609 -4.975 1.00 45.53 N ATOM 112 CA ASN A 7 6.593 20.268 -5.414 1.00 40.30 C ATOM 113 C ASN A 7 7.793 19.373 -5.100 1.00 22.11 C ATOM 114 O ASN A 7 8.733 19.800 -4.431 1.00 40.33 O ATOM 115 CB ASN A 7 6.793 21.599 -4.686 1.00 35.12 C ATOM 116 CG ASN A 7 7.755 22.506 -5.455 1.00 24.23 C ATOM 117 OD1 ASN A 7 8.961 22.476 -5.267 1.00 15.41 O ATOM 118 ND2 ASN A 7 7.158 23.311 -6.329 1.00 4.23 N ATOM 0 H ASN A 7 4.569 19.751 -5.585 1.00 45.53 H new ATOM 0 HA ASN A 7 6.510 20.452 -6.485 1.00 40.30 H new ATOM 0 HB2 ASN A 7 5.832 22.100 -4.567 1.00 35.12 H new ATOM 0 HB3 ASN A 7 7.183 21.415 -3.685 1.00 35.12 H new ATOM 0 HD21 ASN A 7 7.714 23.955 -6.892 1.00 4.23 H new ATOM 0 HD22 ASN A 7 6.144 23.285 -6.436 1.00 4.23 H new ATOM 125 N GLY A 8 7.722 18.147 -5.597 1.00 65.13 N ATOM 126 CA GLY A 8 8.792 17.188 -5.378 1.00 74.52 C ATOM 127 C GLY A 8 8.520 15.882 -6.129 1.00 15.40 C ATOM 128 O GLY A 8 8.374 15.883 -7.350 1.00 42.54 O ATOM 0 H GLY A 8 6.941 17.796 -6.150 1.00 65.13 H new ATOM 0 HA2 GLY A 8 9.739 17.612 -5.711 1.00 74.52 H new ATOM 0 HA3 GLY A 8 8.891 16.985 -4.312 1.00 74.52 H new ATOM 132 N ILE A 9 8.459 14.800 -5.367 1.00 11.30 N ATOM 133 CA ILE A 9 8.207 13.491 -5.945 1.00 11.11 C ATOM 134 C ILE A 9 7.027 12.838 -5.222 1.00 70.04 C ATOM 135 O ILE A 9 6.360 13.478 -4.411 1.00 53.23 O ATOM 136 CB ILE A 9 9.481 12.645 -5.931 1.00 25.12 C ATOM 137 CG1 ILE A 9 10.581 13.323 -5.110 1.00 74.31 C ATOM 138 CG2 ILE A 9 9.943 12.325 -7.354 1.00 43.51 C ATOM 139 CD1 ILE A 9 10.262 13.266 -3.615 1.00 23.44 C ATOM 0 H ILE A 9 8.580 14.803 -4.354 1.00 11.30 H new ATOM 0 HA ILE A 9 7.926 13.585 -6.994 1.00 11.11 H new ATOM 0 HB ILE A 9 9.255 11.696 -5.445 1.00 25.12 H new ATOM 0 HG12 ILE A 9 11.536 12.834 -5.301 1.00 74.31 H new ATOM 0 HG13 ILE A 9 10.686 14.362 -5.424 1.00 74.31 H new ATOM 0 HG21 ILE A 9 10.851 11.723 -7.315 1.00 43.51 H new ATOM 0 HG22 ILE A 9 9.162 11.771 -7.874 1.00 43.51 H new ATOM 0 HG23 ILE A 9 10.146 13.253 -7.888 1.00 43.51 H new ATOM 0 HD11 ILE A 9 11.059 13.754 -3.054 1.00 23.44 H new ATOM 0 HD12 ILE A 9 9.318 13.777 -3.425 1.00 23.44 H new ATOM 0 HD13 ILE A 9 10.181 12.226 -3.300 1.00 23.44 H new ATOM 151 N THR A 10 6.806 11.572 -5.543 1.00 32.42 N ATOM 152 CA THR A 10 5.718 10.825 -4.934 1.00 70.33 C ATOM 153 C THR A 10 5.972 10.638 -3.437 1.00 74.42 C ATOM 154 O THR A 10 6.943 9.994 -3.044 1.00 61.32 O ATOM 155 CB THR A 10 5.567 9.506 -5.695 1.00 31.45 C ATOM 156 OG1 THR A 10 4.362 9.669 -6.438 1.00 45.42 O ATOM 157 CG2 THR A 10 5.274 8.325 -4.766 1.00 61.04 C ATOM 0 H THR A 10 7.361 11.044 -6.217 1.00 32.42 H new ATOM 0 HA THR A 10 4.776 11.368 -5.006 1.00 70.33 H new ATOM 0 HB THR A 10 6.477 9.307 -6.260 1.00 31.45 H new ATOM 0 HG1 THR A 10 4.189 8.859 -6.962 1.00 45.42 H new ATOM 0 HG21 THR A 10 5.176 7.414 -5.356 1.00 61.04 H new ATOM 0 HG22 THR A 10 6.092 8.210 -4.054 1.00 61.04 H new ATOM 0 HG23 THR A 10 4.346 8.509 -4.225 1.00 61.04 H new ATOM 165 N TYR A 11 5.081 11.212 -2.642 1.00 52.34 N ATOM 166 CA TYR A 11 5.196 11.117 -1.197 1.00 71.00 C ATOM 167 C TYR A 11 4.295 10.009 -0.647 1.00 65.22 C ATOM 168 O TYR A 11 3.349 9.587 -1.310 1.00 14.43 O ATOM 169 CB TYR A 11 4.721 12.463 -0.647 1.00 4.34 C ATOM 170 CG TYR A 11 5.780 13.567 -0.704 1.00 74.21 C ATOM 171 CD1 TYR A 11 6.774 13.521 -1.661 1.00 35.34 C ATOM 172 CD2 TYR A 11 5.740 14.608 0.200 1.00 3.35 C ATOM 173 CE1 TYR A 11 7.770 14.559 -1.715 1.00 15.33 C ATOM 174 CE2 TYR A 11 6.736 15.647 0.146 1.00 23.14 C ATOM 175 CZ TYR A 11 7.702 15.571 -0.809 1.00 13.25 C ATOM 176 OH TYR A 11 8.642 16.552 -0.860 1.00 3.14 O ATOM 0 H TYR A 11 4.276 11.745 -2.972 1.00 52.34 H new ATOM 0 HA TYR A 11 6.221 10.885 -0.908 1.00 71.00 H new ATOM 0 HB2 TYR A 11 3.845 12.785 -1.209 1.00 4.34 H new ATOM 0 HB3 TYR A 11 4.405 12.330 0.388 1.00 4.34 H new ATOM 0 HD1 TYR A 11 6.804 12.706 -2.369 1.00 35.34 H new ATOM 0 HD2 TYR A 11 4.962 14.644 0.948 1.00 3.35 H new ATOM 0 HE1 TYR A 11 8.553 14.535 -2.458 1.00 15.33 H new ATOM 0 HE2 TYR A 11 6.716 16.468 0.848 1.00 23.14 H new ATOM 0 HH TYR A 11 8.468 17.209 -0.154 1.00 3.14 H new ATOM 186 N GLU A 12 4.623 9.568 0.559 1.00 55.42 N ATOM 187 CA GLU A 12 3.855 8.517 1.205 1.00 2.43 C ATOM 188 C GLU A 12 2.979 9.105 2.314 1.00 64.32 C ATOM 189 O GLU A 12 3.222 10.218 2.778 1.00 64.24 O ATOM 190 CB GLU A 12 4.775 7.425 1.754 1.00 3.21 C ATOM 191 CG GLU A 12 5.469 6.671 0.618 1.00 23.12 C ATOM 192 CD GLU A 12 6.303 5.508 1.161 1.00 53.20 C ATOM 193 OE1 GLU A 12 6.084 5.067 2.299 1.00 71.21 O ATOM 194 OE2 GLU A 12 7.205 5.061 0.355 1.00 73.25 O ATOM 0 H GLU A 12 5.410 9.919 1.105 1.00 55.42 H new ATOM 0 HA GLU A 12 3.205 8.058 0.460 1.00 2.43 H new ATOM 0 HB2 GLU A 12 5.523 7.870 2.410 1.00 3.21 H new ATOM 0 HB3 GLU A 12 4.196 6.727 2.359 1.00 3.21 H new ATOM 0 HG2 GLU A 12 4.723 6.293 -0.081 1.00 23.12 H new ATOM 0 HG3 GLU A 12 6.110 7.354 0.062 1.00 23.12 H new ATOM 287 N TYR A 22 -5.844 4.704 15.275 1.00 62.41 N ATOM 288 CA TYR A 22 -6.735 4.428 16.389 1.00 22.10 C ATOM 289 C TYR A 22 -8.194 4.400 15.930 1.00 32.02 C ATOM 290 O TYR A 22 -8.959 3.525 16.333 1.00 23.32 O ATOM 291 CB TYR A 22 -6.545 5.581 17.376 1.00 10.31 C ATOM 292 CG TYR A 22 -7.439 6.791 17.098 1.00 11.44 C ATOM 293 CD1 TYR A 22 -8.794 6.720 17.349 1.00 13.10 C ATOM 294 CD2 TYR A 22 -6.890 7.954 16.597 1.00 13.53 C ATOM 295 CE1 TYR A 22 -9.636 7.859 17.088 1.00 42.13 C ATOM 296 CE2 TYR A 22 -7.732 9.093 16.336 1.00 43.40 C ATOM 297 CZ TYR A 22 -9.063 8.989 16.594 1.00 40.50 C ATOM 298 OH TYR A 22 -9.858 10.065 16.347 1.00 3.21 O ATOM 0 HA TYR A 22 -6.508 3.458 16.831 1.00 22.10 H new ATOM 0 HB2 TYR A 22 -6.744 5.219 18.385 1.00 10.31 H new ATOM 0 HB3 TYR A 22 -5.503 5.899 17.351 1.00 10.31 H new ATOM 0 HD1 TYR A 22 -9.223 5.810 17.741 1.00 13.10 H new ATOM 0 HD2 TYR A 22 -5.829 8.010 16.401 1.00 13.53 H new ATOM 0 HE1 TYR A 22 -10.698 7.817 17.280 1.00 42.13 H new ATOM 0 HE2 TYR A 22 -7.316 10.009 15.944 1.00 43.40 H new ATOM 0 HH TYR A 22 -9.313 10.801 15.998 1.00 3.21 H new ATOM 308 N ALA A 23 -8.537 5.369 15.094 1.00 63.55 N ATOM 309 CA ALA A 23 -9.891 5.466 14.576 1.00 42.05 C ATOM 310 C ALA A 23 -10.411 4.064 14.252 1.00 65.11 C ATOM 311 O ALA A 23 -11.612 3.811 14.324 1.00 12.40 O ATOM 312 CB ALA A 23 -9.906 6.389 13.356 1.00 44.34 C ATOM 0 H ALA A 23 -7.901 6.094 14.763 1.00 63.55 H new ATOM 0 HA ALA A 23 -10.557 5.900 15.322 1.00 42.05 H new ATOM 0 HB1 ALA A 23 -10.922 6.462 12.967 1.00 44.34 H new ATOM 0 HB2 ALA A 23 -9.556 7.380 13.645 1.00 44.34 H new ATOM 0 HB3 ALA A 23 -9.251 5.984 12.585 1.00 44.34 H new ATOM 318 N LYS A 24 -9.479 3.189 13.902 1.00 35.51 N ATOM 319 CA LYS A 24 -9.829 1.818 13.567 1.00 5.41 C ATOM 320 C LYS A 24 -10.285 1.089 14.832 1.00 11.13 C ATOM 321 O LYS A 24 -11.412 0.601 14.899 1.00 60.50 O ATOM 322 CB LYS A 24 -8.667 1.131 12.846 1.00 35.30 C ATOM 323 CG LYS A 24 -9.052 -0.286 12.414 1.00 54.44 C ATOM 324 CD LYS A 24 -9.540 -0.303 10.963 1.00 2.34 C ATOM 325 CE LYS A 24 -9.281 -1.664 10.314 1.00 14.22 C ATOM 326 NZ LYS A 24 -7.900 -1.732 9.787 1.00 73.53 N ATOM 0 H LYS A 24 -8.483 3.402 13.843 1.00 35.51 H new ATOM 0 HA LYS A 24 -10.665 1.797 12.868 1.00 5.41 H new ATOM 0 HB2 LYS A 24 -8.379 1.716 11.972 1.00 35.30 H new ATOM 0 HB3 LYS A 24 -7.798 1.092 13.503 1.00 35.30 H new ATOM 0 HG2 LYS A 24 -8.193 -0.949 12.520 1.00 54.44 H new ATOM 0 HG3 LYS A 24 -9.834 -0.670 13.069 1.00 54.44 H new ATOM 0 HD2 LYS A 24 -10.606 -0.078 10.931 1.00 2.34 H new ATOM 0 HD3 LYS A 24 -9.032 0.477 10.396 1.00 2.34 H new ATOM 0 HE2 LYS A 24 -9.437 -2.458 11.045 1.00 14.22 H new ATOM 0 HE3 LYS A 24 -9.994 -1.830 9.506 1.00 14.22 H new ATOM 0 HZ1 LYS A 24 -7.741 -2.662 9.350 1.00 73.53 H new ATOM 0 HZ2 LYS A 24 -7.763 -0.987 9.075 1.00 73.53 H new ATOM 0 HZ3 LYS A 24 -7.224 -1.595 10.566 1.00 73.53 H new ATOM 339 N ARG A 25 -9.387 1.039 15.805 1.00 64.34 N ATOM 340 CA ARG A 25 -9.683 0.377 17.064 1.00 0.30 C ATOM 341 C ARG A 25 -11.023 0.866 17.618 1.00 42.21 C ATOM 342 O ARG A 25 -11.704 0.137 18.337 1.00 54.31 O ATOM 343 CB ARG A 25 -8.585 0.641 18.096 1.00 13.45 C ATOM 344 CG ARG A 25 -8.853 1.939 18.862 1.00 41.15 C ATOM 345 CD ARG A 25 -9.612 1.663 20.161 1.00 55.03 C ATOM 346 NE ARG A 25 -8.802 0.797 21.046 1.00 13.45 N ATOM 347 CZ ARG A 25 -9.100 0.548 22.340 1.00 44.34 C ATOM 348 NH1 ARG A 25 -10.193 1.098 22.909 1.00 1.34 N ATOM 349 NH2 ARG A 25 -8.305 -0.241 23.038 1.00 12.14 N ATOM 0 H ARG A 25 -8.454 1.446 15.747 1.00 64.34 H new ATOM 0 HA ARG A 25 -9.735 -0.695 16.872 1.00 0.30 H new ATOM 0 HB2 ARG A 25 -8.530 -0.193 18.795 1.00 13.45 H new ATOM 0 HB3 ARG A 25 -7.618 0.702 17.596 1.00 13.45 H new ATOM 0 HG2 ARG A 25 -7.908 2.434 19.087 1.00 41.15 H new ATOM 0 HG3 ARG A 25 -9.430 2.621 18.238 1.00 41.15 H new ATOM 0 HD2 ARG A 25 -9.839 2.602 20.666 1.00 55.03 H new ATOM 0 HD3 ARG A 25 -10.565 1.182 19.940 1.00 55.03 H new ATOM 0 HE ARG A 25 -7.967 0.361 20.655 1.00 13.45 H new ATOM 0 HH11 ARG A 25 -10.801 1.707 22.362 1.00 1.34 H new ATOM 0 HH12 ARG A 25 -10.411 0.905 23.887 1.00 1.34 H new ATOM 0 HH21 ARG A 25 -7.481 -0.652 22.599 1.00 12.14 H new ATOM 0 HH22 ARG A 25 -8.515 -0.440 24.016 1.00 12.14 H new ATOM 362 N ILE A 26 -11.360 2.097 17.262 1.00 73.01 N ATOM 363 CA ILE A 26 -12.606 2.692 17.714 1.00 34.24 C ATOM 364 C ILE A 26 -13.782 1.881 17.166 1.00 32.45 C ATOM 365 O ILE A 26 -14.581 1.343 17.932 1.00 2.34 O ATOM 366 CB ILE A 26 -12.657 4.176 17.344 1.00 33.52 C ATOM 367 CG1 ILE A 26 -11.442 4.921 17.899 1.00 63.02 C ATOM 368 CG2 ILE A 26 -13.974 4.809 17.798 1.00 72.21 C ATOM 369 CD1 ILE A 26 -11.637 5.266 19.376 1.00 15.25 C ATOM 0 H ILE A 26 -10.792 2.699 16.666 1.00 73.01 H new ATOM 0 HA ILE A 26 -12.672 2.656 18.801 1.00 34.24 H new ATOM 0 HB ILE A 26 -12.617 4.259 16.258 1.00 33.52 H new ATOM 0 HG12 ILE A 26 -10.549 4.307 17.780 1.00 63.02 H new ATOM 0 HG13 ILE A 26 -11.279 5.834 17.327 1.00 63.02 H new ATOM 0 HG21 ILE A 26 -13.985 5.864 17.523 1.00 72.21 H new ATOM 0 HG22 ILE A 26 -14.808 4.300 17.315 1.00 72.21 H new ATOM 0 HG23 ILE A 26 -14.069 4.715 18.880 1.00 72.21 H new ATOM 0 HD11 ILE A 26 -10.758 5.795 19.745 1.00 15.25 H new ATOM 0 HD12 ILE A 26 -12.516 5.900 19.488 1.00 15.25 H new ATOM 0 HD13 ILE A 26 -11.775 4.349 19.949 1.00 15.25 H new ATOM 381 N ALA A 27 -13.851 1.817 15.845 1.00 54.41 N ATOM 382 CA ALA A 27 -14.916 1.081 15.186 1.00 72.35 C ATOM 383 C ALA A 27 -15.098 -0.272 15.876 1.00 20.33 C ATOM 384 O ALA A 27 -16.217 -0.655 16.216 1.00 43.33 O ATOM 385 CB ALA A 27 -14.592 0.937 13.697 1.00 21.43 C ATOM 0 H ALA A 27 -13.186 2.263 15.213 1.00 54.41 H new ATOM 0 HA ALA A 27 -15.860 1.620 15.264 1.00 72.35 H new ATOM 0 HB1 ALA A 27 -15.391 0.385 13.203 1.00 21.43 H new ATOM 0 HB2 ALA A 27 -14.502 1.926 13.247 1.00 21.43 H new ATOM 0 HB3 ALA A 27 -13.652 0.398 13.580 1.00 21.43 H new ATOM 391 N GLU A 28 -13.981 -0.960 16.064 1.00 50.31 N ATOM 392 CA GLU A 28 -14.003 -2.262 16.708 1.00 1.01 C ATOM 393 C GLU A 28 -14.808 -2.198 18.007 1.00 15.03 C ATOM 394 O GLU A 28 -15.815 -2.889 18.152 1.00 35.32 O ATOM 395 CB GLU A 28 -12.583 -2.769 16.968 1.00 71.21 C ATOM 396 CG GLU A 28 -11.894 -3.164 15.660 1.00 31.01 C ATOM 397 CD GLU A 28 -11.196 -4.519 15.796 1.00 44.44 C ATOM 398 OE1 GLU A 28 -11.816 -5.563 15.548 1.00 64.45 O ATOM 399 OE2 GLU A 28 -9.963 -4.461 16.173 1.00 73.23 O ATOM 0 H GLU A 28 -13.055 -0.640 15.781 1.00 50.31 H new ATOM 0 HA GLU A 28 -14.489 -2.970 16.036 1.00 1.01 H new ATOM 0 HB2 GLU A 28 -12.003 -1.995 17.470 1.00 71.21 H new ATOM 0 HB3 GLU A 28 -12.617 -3.627 17.639 1.00 71.21 H new ATOM 0 HG2 GLU A 28 -12.629 -3.209 14.856 1.00 31.01 H new ATOM 0 HG3 GLU A 28 -11.166 -2.402 15.384 1.00 31.01 H new ATOM 407 N ALA A 29 -14.335 -1.362 18.919 1.00 2.33 N ATOM 408 CA ALA A 29 -14.999 -1.198 20.202 1.00 65.54 C ATOM 409 C ALA A 29 -16.495 -0.978 19.972 1.00 40.20 C ATOM 410 O ALA A 29 -17.322 -1.746 20.461 1.00 64.53 O ATOM 411 CB ALA A 29 -14.350 -0.045 20.969 1.00 0.40 C ATOM 0 H ALA A 29 -13.499 -0.790 18.795 1.00 2.33 H new ATOM 0 HA ALA A 29 -14.888 -2.096 20.810 1.00 65.54 H new ATOM 0 HB1 ALA A 29 -14.848 0.078 21.931 1.00 0.40 H new ATOM 0 HB2 ALA A 29 -13.295 -0.265 21.132 1.00 0.40 H new ATOM 0 HB3 ALA A 29 -14.444 0.875 20.392 1.00 0.40 H new ATOM 417 N MET A 30 -16.798 0.076 19.228 1.00 21.11 N ATOM 418 CA MET A 30 -18.180 0.407 18.928 1.00 54.42 C ATOM 419 C MET A 30 -19.000 -0.855 18.654 1.00 31.31 C ATOM 420 O MET A 30 -19.998 -1.110 19.327 1.00 23.10 O ATOM 421 CB MET A 30 -18.231 1.325 17.704 1.00 34.52 C ATOM 422 CG MET A 30 -17.656 2.704 18.029 1.00 2.51 C ATOM 423 SD MET A 30 -18.541 3.963 17.125 1.00 40.42 S ATOM 424 CE MET A 30 -17.275 4.464 15.970 1.00 21.33 C ATOM 0 H MET A 30 -16.110 0.711 18.824 1.00 21.11 H new ATOM 0 HA MET A 30 -18.608 0.914 19.793 1.00 54.42 H new ATOM 0 HB2 MET A 30 -17.669 0.876 16.885 1.00 34.52 H new ATOM 0 HB3 MET A 30 -19.262 1.428 17.365 1.00 34.52 H new ATOM 0 HG2 MET A 30 -17.729 2.894 19.100 1.00 2.51 H new ATOM 0 HG3 MET A 30 -16.597 2.736 17.771 1.00 2.51 H new ATOM 0 HE1 MET A 30 -17.734 4.720 15.015 1.00 21.33 H new ATOM 0 HE2 MET A 30 -16.747 5.332 16.363 1.00 21.33 H new ATOM 0 HE3 MET A 30 -16.570 3.645 15.825 1.00 21.33 H new