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 -44:sc= 0.927 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.0071 K(o=-0.0071,f=-0.95) 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 -178:sc= 0 (180deg=-0.00512) USER MOD ----------------------------------------------------------------- ATOM 31 N LYS A 3 0.999 6.964 -6.488 1.00 75.23 N ATOM 32 CA LYS A 3 1.643 8.006 -5.707 1.00 55.12 C ATOM 33 C LYS A 3 1.124 9.372 -6.162 1.00 22.01 C ATOM 34 O LYS A 3 0.884 9.585 -7.349 1.00 71.23 O ATOM 35 CB LYS A 3 3.165 7.870 -5.783 1.00 75.41 C ATOM 36 CG LYS A 3 3.667 8.123 -7.206 1.00 25.12 C ATOM 37 CD LYS A 3 3.800 6.811 -7.982 1.00 53.22 C ATOM 38 CE LYS A 3 5.195 6.675 -8.595 1.00 51.33 C ATOM 39 NZ LYS A 3 5.143 5.853 -9.825 1.00 13.21 N ATOM 0 HA LYS A 3 1.390 7.903 -4.652 1.00 55.12 H new ATOM 0 HB2 LYS A 3 3.632 8.577 -5.098 1.00 75.41 H new ATOM 0 HB3 LYS A 3 3.461 6.872 -5.461 1.00 75.41 H new ATOM 0 HG2 LYS A 3 2.978 8.789 -7.726 1.00 25.12 H new ATOM 0 HG3 LYS A 3 4.632 8.628 -7.171 1.00 25.12 H new ATOM 0 HD2 LYS A 3 3.608 5.970 -7.316 1.00 53.22 H new ATOM 0 HD3 LYS A 3 3.048 6.772 -8.770 1.00 53.22 H new ATOM 0 HE2 LYS A 3 5.595 7.662 -8.827 1.00 51.33 H new ATOM 0 HE3 LYS A 3 5.873 6.218 -7.874 1.00 51.33 H new ATOM 0 HZ1 LYS A 3 6.098 5.771 -10.228 1.00 13.21 H new ATOM 0 HZ2 LYS A 3 4.782 4.905 -9.594 1.00 13.21 H new ATOM 0 HZ3 LYS A 3 4.512 6.305 -10.518 1.00 13.21 H new ATOM 52 N TRP A 4 0.967 10.262 -5.193 1.00 40.02 N ATOM 53 CA TRP A 4 0.482 11.601 -5.479 1.00 54.50 C ATOM 54 C TRP A 4 1.563 12.597 -5.055 1.00 21.05 C ATOM 55 O TRP A 4 2.660 12.199 -4.665 1.00 33.14 O ATOM 56 CB TRP A 4 -0.864 11.854 -4.797 1.00 33.02 C ATOM 57 CG TRP A 4 -0.941 11.333 -3.360 1.00 51.51 C ATOM 58 CD1 TRP A 4 -0.906 10.061 -2.940 1.00 45.35 C ATOM 59 CD2 TRP A 4 -1.069 12.129 -2.163 1.00 2.30 C ATOM 60 NE1 TRP A 4 -1.001 9.979 -1.566 1.00 45.21 N ATOM 61 CE2 TRP A 4 -1.103 11.277 -1.078 1.00 62.14 C ATOM 62 CE3 TRP A 4 -1.152 13.524 -2.002 1.00 35.41 C ATOM 63 CZ2 TRP A 4 -1.221 11.722 0.244 1.00 54.55 C ATOM 64 CZ3 TRP A 4 -1.271 13.953 -0.675 1.00 24.14 C ATOM 65 CH2 TRP A 4 -1.306 13.108 0.428 1.00 35.42 C ATOM 0 H TRP A 4 1.167 10.082 -4.209 1.00 40.02 H new ATOM 0 HA TRP A 4 0.296 11.723 -6.546 1.00 54.50 H new ATOM 0 HB2 TRP A 4 -1.063 12.926 -4.795 1.00 33.02 H new ATOM 0 HB3 TRP A 4 -1.652 11.384 -5.386 1.00 33.02 H new ATOM 0 HD1 TRP A 4 -0.815 9.207 -3.595 1.00 45.35 H new ATOM 0 HE1 TRP A 4 -0.997 9.124 -1.010 1.00 45.21 H new ATOM 0 HE3 TRP A 4 -1.126 14.210 -2.836 1.00 35.41 H new ATOM 0 HZ2 TRP A 4 -1.245 11.034 1.076 1.00 54.55 H new ATOM 0 HZ3 TRP A 4 -1.341 15.016 -0.495 1.00 24.14 H new ATOM 0 HH2 TRP A 4 -1.398 13.518 1.423 1.00 35.42 H new ATOM 76 N THR A 5 1.216 13.873 -5.145 1.00 25.53 N ATOM 77 CA THR A 5 2.144 14.928 -4.775 1.00 0.12 C ATOM 78 C THR A 5 1.413 16.040 -4.020 1.00 30.12 C ATOM 79 O THR A 5 0.658 16.807 -4.615 1.00 72.11 O ATOM 80 CB THR A 5 2.840 15.414 -6.048 1.00 75.10 C ATOM 81 OG1 THR A 5 3.582 14.282 -6.492 1.00 22.55 O ATOM 82 CG2 THR A 5 3.908 16.472 -5.765 1.00 15.25 C ATOM 0 H THR A 5 0.306 14.200 -5.469 1.00 25.53 H new ATOM 0 HA THR A 5 2.908 14.560 -4.090 1.00 0.12 H new ATOM 0 HB THR A 5 2.097 15.823 -6.733 1.00 75.10 H new ATOM 0 HG1 THR A 5 4.036 13.869 -5.728 1.00 22.55 H new ATOM 0 HG21 THR A 5 4.370 16.782 -6.702 1.00 15.25 H new ATOM 0 HG22 THR A 5 3.447 17.335 -5.285 1.00 15.25 H new ATOM 0 HG23 THR A 5 4.669 16.054 -5.106 1.00 15.25 H new ATOM 90 N TYR A 6 1.663 16.092 -2.720 1.00 21.13 N ATOM 91 CA TYR A 6 1.038 17.097 -1.877 1.00 1.11 C ATOM 92 C TYR A 6 1.936 18.328 -1.734 1.00 32.22 C ATOM 93 O TYR A 6 1.470 19.459 -1.864 1.00 61.22 O ATOM 94 CB TYR A 6 0.863 16.446 -0.504 1.00 13.14 C ATOM 95 CG TYR A 6 -0.171 17.140 0.386 1.00 23.53 C ATOM 96 CD1 TYR A 6 -1.461 17.321 -0.067 1.00 74.24 C ATOM 97 CD2 TYR A 6 0.188 17.584 1.643 1.00 72.11 C ATOM 98 CE1 TYR A 6 -2.434 17.973 0.770 1.00 10.52 C ATOM 99 CE2 TYR A 6 -0.785 18.237 2.480 1.00 22.45 C ATOM 100 CZ TYR A 6 -2.048 18.399 2.003 1.00 42.22 C ATOM 101 OH TYR A 6 -2.966 19.016 2.794 1.00 74.42 O ATOM 0 H TYR A 6 2.290 15.454 -2.230 1.00 21.13 H new ATOM 0 HA TYR A 6 0.092 17.425 -2.308 1.00 1.11 H new ATOM 0 HB2 TYR A 6 0.569 15.405 -0.641 1.00 13.14 H new ATOM 0 HB3 TYR A 6 1.824 16.441 0.010 1.00 13.14 H new ATOM 0 HD1 TYR A 6 -1.741 16.973 -1.050 1.00 74.24 H new ATOM 0 HD2 TYR A 6 1.198 17.442 1.998 1.00 72.11 H new ATOM 0 HE1 TYR A 6 -3.447 18.121 0.427 1.00 10.52 H new ATOM 0 HE2 TYR A 6 -0.517 18.590 3.465 1.00 22.45 H new ATOM 0 HH TYR A 6 -2.550 19.265 3.646 1.00 74.42 H new ATOM 111 N ASN A 7 3.207 18.066 -1.468 1.00 30.24 N ATOM 112 CA ASN A 7 4.174 19.138 -1.305 1.00 41.04 C ATOM 113 C ASN A 7 5.383 18.869 -2.204 1.00 21.24 C ATOM 114 O ASN A 7 6.479 18.604 -1.712 1.00 62.13 O ATOM 115 CB ASN A 7 4.668 19.220 0.140 1.00 1.12 C ATOM 116 CG ASN A 7 3.797 20.171 0.964 1.00 24.22 C ATOM 117 OD1 ASN A 7 2.639 20.411 0.664 1.00 24.32 O ATOM 118 ND2 ASN A 7 4.417 20.697 2.017 1.00 62.04 N ATOM 0 H ASN A 7 3.590 17.127 -1.361 1.00 30.24 H new ATOM 0 HA ASN A 7 3.686 20.075 -1.572 1.00 41.04 H new ATOM 0 HB2 ASN A 7 4.655 18.227 0.590 1.00 1.12 H new ATOM 0 HB3 ASN A 7 5.703 19.563 0.156 1.00 1.12 H new ATOM 0 HD21 ASN A 7 3.921 21.344 2.630 1.00 62.04 H new ATOM 0 HD22 ASN A 7 5.388 20.453 2.211 1.00 62.04 H new ATOM 125 N GLY A 8 5.143 18.946 -3.504 1.00 75.22 N ATOM 126 CA GLY A 8 6.198 18.714 -4.476 1.00 30.35 C ATOM 127 C GLY A 8 6.998 17.457 -4.127 1.00 34.24 C ATOM 128 O GLY A 8 8.227 17.470 -4.159 1.00 61.02 O ATOM 0 H GLY A 8 4.232 19.166 -3.908 1.00 75.22 H new ATOM 0 HA2 GLY A 8 5.764 18.609 -5.471 1.00 30.35 H new ATOM 0 HA3 GLY A 8 6.864 19.576 -4.508 1.00 30.35 H new ATOM 132 N ILE A 9 6.267 16.401 -3.801 1.00 31.24 N ATOM 133 CA ILE A 9 6.893 15.138 -3.446 1.00 14.31 C ATOM 134 C ILE A 9 6.096 13.988 -4.064 1.00 72.31 C ATOM 135 O ILE A 9 4.973 14.184 -4.527 1.00 20.44 O ATOM 136 CB ILE A 9 7.055 15.028 -1.928 1.00 51.45 C ATOM 137 CG1 ILE A 9 5.802 15.527 -1.205 1.00 72.45 C ATOM 138 CG2 ILE A 9 8.316 15.756 -1.458 1.00 12.32 C ATOM 139 CD1 ILE A 9 4.550 14.817 -1.726 1.00 41.30 C ATOM 0 H ILE A 9 5.247 16.394 -3.775 1.00 31.24 H new ATOM 0 HA ILE A 9 7.902 15.084 -3.856 1.00 14.31 H new ATOM 0 HB ILE A 9 7.176 13.975 -1.672 1.00 51.45 H new ATOM 0 HG12 ILE A 9 5.903 15.355 -0.133 1.00 72.45 H new ATOM 0 HG13 ILE A 9 5.700 16.603 -1.347 1.00 72.45 H new ATOM 0 HG21 ILE A 9 8.408 15.663 -0.376 1.00 12.32 H new ATOM 0 HG22 ILE A 9 9.191 15.314 -1.936 1.00 12.32 H new ATOM 0 HG23 ILE A 9 8.249 16.810 -1.727 1.00 12.32 H new ATOM 0 HD11 ILE A 9 3.673 15.190 -1.196 1.00 41.30 H new ATOM 0 HD12 ILE A 9 4.439 15.011 -2.793 1.00 41.30 H new ATOM 0 HD13 ILE A 9 4.645 13.744 -1.561 1.00 41.30 H new ATOM 151 N THR A 10 6.708 12.813 -4.052 1.00 31.20 N ATOM 152 CA THR A 10 6.070 11.631 -4.606 1.00 33.33 C ATOM 153 C THR A 10 5.489 10.765 -3.486 1.00 75.34 C ATOM 154 O THR A 10 6.003 9.684 -3.201 1.00 42.45 O ATOM 155 CB THR A 10 7.099 10.898 -5.469 1.00 11.03 C ATOM 156 OG1 THR A 10 7.026 11.557 -6.730 1.00 70.52 O ATOM 157 CG2 THR A 10 6.686 9.457 -5.776 1.00 41.20 C ATOM 0 H THR A 10 7.639 12.654 -3.667 1.00 31.20 H new ATOM 0 HA THR A 10 5.225 11.898 -5.240 1.00 33.33 H new ATOM 0 HB THR A 10 8.064 10.898 -4.962 1.00 11.03 H new ATOM 0 HG1 THR A 10 7.663 11.146 -7.351 1.00 70.52 H new ATOM 0 HG21 THR A 10 7.451 8.982 -6.391 1.00 41.20 H new ATOM 0 HG22 THR A 10 6.575 8.904 -4.843 1.00 41.20 H new ATOM 0 HG23 THR A 10 5.737 9.457 -6.313 1.00 41.20 H new ATOM 165 N TYR A 11 4.424 11.271 -2.882 1.00 11.30 N ATOM 166 CA TYR A 11 3.767 10.558 -1.800 1.00 61.40 C ATOM 167 C TYR A 11 3.175 9.236 -2.295 1.00 1.23 C ATOM 168 O TYR A 11 2.505 9.199 -3.325 1.00 52.54 O ATOM 169 CB TYR A 11 2.631 11.465 -1.325 1.00 1.35 C ATOM 170 CG TYR A 11 3.049 12.479 -0.257 1.00 64.52 C ATOM 171 CD1 TYR A 11 4.388 12.697 0.000 1.00 54.22 C ATOM 172 CD2 TYR A 11 2.089 13.174 0.449 1.00 74.23 C ATOM 173 CE1 TYR A 11 4.781 13.651 1.004 1.00 23.24 C ATOM 174 CE2 TYR A 11 2.482 14.127 1.453 1.00 3.42 C ATOM 175 CZ TYR A 11 3.809 14.319 1.682 1.00 63.24 C ATOM 176 OH TYR A 11 4.181 15.219 2.630 1.00 1.53 O ATOM 0 H TYR A 11 3.999 12.167 -3.122 1.00 11.30 H new ATOM 0 HA TYR A 11 4.477 10.327 -1.006 1.00 61.40 H new ATOM 0 HB2 TYR A 11 2.226 12.002 -2.183 1.00 1.35 H new ATOM 0 HB3 TYR A 11 1.827 10.845 -0.928 1.00 1.35 H new ATOM 0 HD1 TYR A 11 5.140 12.152 -0.552 1.00 54.22 H new ATOM 0 HD2 TYR A 11 1.042 13.003 0.248 1.00 74.23 H new ATOM 0 HE1 TYR A 11 5.825 13.832 1.214 1.00 23.24 H new ATOM 0 HE2 TYR A 11 1.740 14.677 2.012 1.00 3.42 H new ATOM 0 HH TYR A 11 3.382 15.620 3.031 1.00 1.53 H new ATOM 186 N GLU A 12 3.444 8.184 -1.537 1.00 21.55 N ATOM 187 CA GLU A 12 2.946 6.864 -1.885 1.00 24.41 C ATOM 188 C GLU A 12 1.885 6.414 -0.878 1.00 64.34 C ATOM 189 O GLU A 12 0.980 5.656 -1.223 1.00 32.02 O ATOM 190 CB GLU A 12 4.090 5.850 -1.966 1.00 12.31 C ATOM 191 CG GLU A 12 5.036 5.994 -0.772 1.00 35.12 C ATOM 192 CD GLU A 12 5.849 4.716 -0.560 1.00 64.22 C ATOM 193 OE1 GLU A 12 5.328 3.609 -0.761 1.00 64.40 O ATOM 194 OE2 GLU A 12 7.066 4.902 -0.174 1.00 21.21 O ATOM 0 H GLU A 12 4.000 8.218 -0.683 1.00 21.55 H new ATOM 0 HA GLU A 12 2.483 6.920 -2.870 1.00 24.41 H new ATOM 0 HB2 GLU A 12 3.683 4.839 -1.992 1.00 12.31 H new ATOM 0 HB3 GLU A 12 4.644 5.995 -2.893 1.00 12.31 H new ATOM 0 HG2 GLU A 12 5.710 6.835 -0.937 1.00 35.12 H new ATOM 0 HG3 GLU A 12 4.461 6.217 0.127 1.00 35.12 H new ATOM 287 N TYR A 22 -4.893 6.278 16.704 1.00 61.42 N ATOM 288 CA TYR A 22 -6.056 6.064 17.548 1.00 20.31 C ATOM 289 C TYR A 22 -7.135 5.272 16.805 1.00 4.54 C ATOM 290 O TYR A 22 -7.770 4.391 17.382 1.00 53.14 O ATOM 291 CB TYR A 22 -6.598 7.455 17.879 1.00 13.52 C ATOM 292 CG TYR A 22 -7.388 8.103 16.740 1.00 44.02 C ATOM 293 CD1 TYR A 22 -6.720 8.685 15.681 1.00 2.45 C ATOM 294 CD2 TYR A 22 -8.767 8.105 16.770 1.00 33.10 C ATOM 295 CE1 TYR A 22 -7.463 9.295 14.609 1.00 23.20 C ATOM 296 CE2 TYR A 22 -9.510 8.714 15.698 1.00 53.34 C ATOM 297 CZ TYR A 22 -8.821 9.279 14.670 1.00 53.20 C ATOM 298 OH TYR A 22 -9.523 9.855 13.657 1.00 21.21 O ATOM 0 HA TYR A 22 -5.785 5.498 18.439 1.00 20.31 H new ATOM 0 HB2 TYR A 22 -7.239 7.384 18.758 1.00 13.52 H new ATOM 0 HB3 TYR A 22 -5.764 8.105 18.145 1.00 13.52 H new ATOM 0 HD1 TYR A 22 -5.640 8.683 15.657 1.00 2.45 H new ATOM 0 HD2 TYR A 22 -9.290 7.649 17.598 1.00 33.10 H new ATOM 0 HE1 TYR A 22 -6.953 9.755 13.775 1.00 23.20 H new ATOM 0 HE2 TYR A 22 -10.590 8.722 15.710 1.00 53.34 H new ATOM 0 HH TYR A 22 -10.483 9.768 13.833 1.00 21.21 H new ATOM 308 N ALA A 23 -7.308 5.616 15.538 1.00 62.14 N ATOM 309 CA ALA A 23 -8.298 4.949 14.710 1.00 35.31 C ATOM 310 C ALA A 23 -8.271 3.447 15.001 1.00 74.33 C ATOM 311 O ALA A 23 -9.307 2.846 15.282 1.00 55.42 O ATOM 312 CB ALA A 23 -8.029 5.263 13.237 1.00 24.52 C ATOM 0 H ALA A 23 -6.779 6.348 15.064 1.00 62.14 H new ATOM 0 HA ALA A 23 -9.299 5.312 14.942 1.00 35.31 H new ATOM 0 HB1 ALA A 23 -8.772 4.762 12.617 1.00 24.52 H new ATOM 0 HB2 ALA A 23 -8.089 6.340 13.078 1.00 24.52 H new ATOM 0 HB3 ALA A 23 -7.034 4.911 12.966 1.00 24.52 H new ATOM 318 N LYS A 24 -7.075 2.883 14.923 1.00 60.12 N ATOM 319 CA LYS A 24 -6.899 1.463 15.174 1.00 72.51 C ATOM 320 C LYS A 24 -7.675 1.072 16.433 1.00 20.14 C ATOM 321 O LYS A 24 -8.358 0.049 16.454 1.00 23.00 O ATOM 322 CB LYS A 24 -5.412 1.109 15.233 1.00 22.03 C ATOM 323 CG LYS A 24 -4.929 0.543 13.896 1.00 1.22 C ATOM 324 CD LYS A 24 -3.748 -0.408 14.098 1.00 21.41 C ATOM 325 CE LYS A 24 -4.176 -1.864 13.900 1.00 53.30 C ATOM 326 NZ LYS A 24 -3.912 -2.297 12.510 1.00 64.22 N ATOM 0 H LYS A 24 -6.218 3.384 14.689 1.00 60.12 H new ATOM 0 HA LYS A 24 -7.309 0.877 14.351 1.00 72.51 H new ATOM 0 HB2 LYS A 24 -4.833 1.997 15.486 1.00 22.03 H new ATOM 0 HB3 LYS A 24 -5.239 0.380 16.024 1.00 22.03 H new ATOM 0 HG2 LYS A 24 -5.746 0.015 13.404 1.00 1.22 H new ATOM 0 HG3 LYS A 24 -4.635 1.359 13.237 1.00 1.22 H new ATOM 0 HD2 LYS A 24 -2.953 -0.160 13.395 1.00 21.41 H new ATOM 0 HD3 LYS A 24 -3.339 -0.278 15.100 1.00 21.41 H new ATOM 0 HE2 LYS A 24 -3.636 -2.506 14.596 1.00 53.30 H new ATOM 0 HE3 LYS A 24 -5.237 -1.971 14.125 1.00 53.30 H new ATOM 0 HZ1 LYS A 24 -4.208 -3.287 12.393 1.00 64.22 H new ATOM 0 HZ2 LYS A 24 -4.447 -1.695 11.851 1.00 64.22 H new ATOM 0 HZ3 LYS A 24 -2.895 -2.213 12.308 1.00 64.22 H new ATOM 339 N ARG A 25 -7.544 1.907 17.453 1.00 10.43 N ATOM 340 CA ARG A 25 -8.224 1.662 18.714 1.00 52.33 C ATOM 341 C ARG A 25 -9.726 1.915 18.564 1.00 2.14 C ATOM 342 O ARG A 25 -10.541 1.190 19.133 1.00 65.11 O ATOM 343 CB ARG A 25 -7.671 2.560 19.822 1.00 24.10 C ATOM 344 CG ARG A 25 -6.168 2.337 20.009 1.00 35.11 C ATOM 345 CD ARG A 25 -5.867 0.871 20.326 1.00 71.44 C ATOM 346 NE ARG A 25 -5.376 0.181 19.112 1.00 42.54 N ATOM 347 CZ ARG A 25 -4.759 -1.019 19.120 1.00 24.12 C ATOM 348 NH1 ARG A 25 -4.552 -1.675 20.282 1.00 5.30 N ATOM 349 NH2 ARG A 25 -4.360 -1.542 17.976 1.00 74.44 N ATOM 0 H ARG A 25 -6.977 2.754 17.432 1.00 10.43 H new ATOM 0 HA ARG A 25 -8.052 0.621 18.987 1.00 52.33 H new ATOM 0 HB2 ARG A 25 -7.860 3.605 19.576 1.00 24.10 H new ATOM 0 HB3 ARG A 25 -8.192 2.353 20.757 1.00 24.10 H new ATOM 0 HG2 ARG A 25 -5.637 2.634 19.104 1.00 35.11 H new ATOM 0 HG3 ARG A 25 -5.800 2.970 20.816 1.00 35.11 H new ATOM 0 HD2 ARG A 25 -5.120 0.807 21.118 1.00 71.44 H new ATOM 0 HD3 ARG A 25 -6.766 0.378 20.696 1.00 71.44 H new ATOM 0 HE ARG A 25 -5.513 0.642 18.212 1.00 42.54 H new ATOM 0 HH11 ARG A 25 -4.863 -1.264 21.162 1.00 5.30 H new ATOM 0 HH12 ARG A 25 -4.085 -2.582 20.280 1.00 5.30 H new ATOM 0 HH21 ARG A 25 -4.519 -1.040 17.103 1.00 74.44 H new ATOM 0 HH22 ARG A 25 -3.892 -2.448 17.965 1.00 74.44 H new ATOM 362 N ILE A 26 -10.046 2.946 17.797 1.00 54.32 N ATOM 363 CA ILE A 26 -11.436 3.304 17.566 1.00 63.24 C ATOM 364 C ILE A 26 -12.213 2.059 17.135 1.00 34.40 C ATOM 365 O ILE A 26 -13.250 1.739 17.715 1.00 71.45 O ATOM 366 CB ILE A 26 -11.532 4.463 16.572 1.00 14.31 C ATOM 367 CG1 ILE A 26 -10.828 5.709 17.113 1.00 45.00 C ATOM 368 CG2 ILE A 26 -12.989 4.746 16.199 1.00 71.41 C ATOM 369 CD1 ILE A 26 -11.457 6.167 18.430 1.00 21.54 C ATOM 0 H ILE A 26 -9.367 3.545 17.327 1.00 54.32 H new ATOM 0 HA ILE A 26 -11.895 3.665 18.486 1.00 63.24 H new ATOM 0 HB ILE A 26 -11.015 4.172 15.657 1.00 14.31 H new ATOM 0 HG12 ILE A 26 -9.770 5.495 17.266 1.00 45.00 H new ATOM 0 HG13 ILE A 26 -10.888 6.512 16.379 1.00 45.00 H new ATOM 0 HG21 ILE A 26 -13.029 5.574 15.491 1.00 71.41 H new ATOM 0 HG22 ILE A 26 -13.427 3.858 15.743 1.00 71.41 H new ATOM 0 HG23 ILE A 26 -13.550 5.008 17.096 1.00 71.41 H new ATOM 0 HD11 ILE A 26 -10.937 7.054 18.792 1.00 21.54 H new ATOM 0 HD12 ILE A 26 -12.509 6.403 18.268 1.00 21.54 H new ATOM 0 HD13 ILE A 26 -11.374 5.371 19.169 1.00 21.54 H new ATOM 381 N ALA A 27 -11.683 1.390 16.122 1.00 60.32 N ATOM 382 CA ALA A 27 -12.314 0.187 15.607 1.00 74.42 C ATOM 383 C ALA A 27 -12.629 -0.757 16.770 1.00 45.04 C ATOM 384 O ALA A 27 -13.761 -1.215 16.914 1.00 51.25 O ATOM 385 CB ALA A 27 -11.404 -0.460 14.561 1.00 73.13 C ATOM 0 H ALA A 27 -10.823 1.658 15.644 1.00 60.32 H new ATOM 0 HA ALA A 27 -13.256 0.429 15.114 1.00 74.42 H new ATOM 0 HB1 ALA A 27 -11.878 -1.363 14.175 1.00 73.13 H new ATOM 0 HB2 ALA A 27 -11.235 0.240 13.743 1.00 73.13 H new ATOM 0 HB3 ALA A 27 -10.450 -0.719 15.019 1.00 73.13 H new ATOM 391 N GLU A 28 -11.606 -1.020 17.569 1.00 4.35 N ATOM 392 CA GLU A 28 -11.758 -1.900 18.715 1.00 33.40 C ATOM 393 C GLU A 28 -12.943 -1.454 19.574 1.00 51.32 C ATOM 394 O GLU A 28 -13.904 -2.201 19.749 1.00 31.30 O ATOM 395 CB GLU A 28 -10.472 -1.954 19.541 1.00 4.41 C ATOM 396 CG GLU A 28 -9.358 -2.671 18.775 1.00 3.55 C ATOM 397 CD GLU A 28 -8.614 -3.653 19.682 1.00 23.03 C ATOM 398 OE1 GLU A 28 -9.246 -4.364 20.477 1.00 75.32 O ATOM 399 OE2 GLU A 28 -7.332 -3.663 19.540 1.00 44.14 O ATOM 0 H GLU A 28 -10.668 -0.639 17.445 1.00 4.35 H new ATOM 0 HA GLU A 28 -11.958 -2.907 18.350 1.00 33.40 H new ATOM 0 HB2 GLU A 28 -10.153 -0.942 19.791 1.00 4.41 H new ATOM 0 HB3 GLU A 28 -10.661 -2.470 20.482 1.00 4.41 H new ATOM 0 HG2 GLU A 28 -9.782 -3.205 17.925 1.00 3.55 H new ATOM 0 HG3 GLU A 28 -8.658 -1.938 18.374 1.00 3.55 H new ATOM 407 N ALA A 29 -12.836 -0.237 20.087 1.00 43.24 N ATOM 408 CA ALA A 29 -13.886 0.318 20.923 1.00 54.32 C ATOM 409 C ALA A 29 -15.247 0.028 20.285 1.00 24.24 C ATOM 410 O ALA A 29 -16.089 -0.636 20.888 1.00 54.43 O ATOM 411 CB ALA A 29 -13.643 1.816 21.121 1.00 35.22 C ATOM 0 H ALA A 29 -12.038 0.380 19.939 1.00 43.24 H new ATOM 0 HA ALA A 29 -13.878 -0.147 21.909 1.00 54.32 H new ATOM 0 HB1 ALA A 29 -14.431 2.233 21.748 1.00 35.22 H new ATOM 0 HB2 ALA A 29 -12.677 1.967 21.603 1.00 35.22 H new ATOM 0 HB3 ALA A 29 -13.648 2.316 20.153 1.00 35.22 H new ATOM 417 N MET A 30 -15.418 0.539 19.075 1.00 34.41 N ATOM 418 CA MET A 30 -16.662 0.342 18.349 1.00 2.24 C ATOM 419 C MET A 30 -17.193 -1.079 18.546 1.00 12.05 C ATOM 420 O MET A 30 -18.331 -1.266 18.974 1.00 74.45 O ATOM 421 CB MET A 30 -16.429 0.598 16.859 1.00 13.41 C ATOM 422 CG MET A 30 -16.046 2.058 16.607 1.00 54.21 C ATOM 423 SD MET A 30 -16.987 2.708 15.236 1.00 65.23 S ATOM 424 CE MET A 30 -16.187 1.861 13.883 1.00 72.21 C ATOM 0 H MET A 30 -14.717 1.089 18.579 1.00 34.41 H new ATOM 0 HA MET A 30 -17.402 1.043 18.736 1.00 2.24 H new ATOM 0 HB2 MET A 30 -15.639 -0.057 16.493 1.00 13.41 H new ATOM 0 HB3 MET A 30 -17.331 0.353 16.299 1.00 13.41 H new ATOM 0 HG2 MET A 30 -16.234 2.652 17.502 1.00 54.21 H new ATOM 0 HG3 MET A 30 -14.980 2.131 16.394 1.00 54.21 H new ATOM 0 HE1 MET A 30 -16.631 2.181 12.940 1.00 72.21 H new ATOM 0 HE2 MET A 30 -15.123 2.099 13.883 1.00 72.21 H new ATOM 0 HE3 MET A 30 -16.318 0.785 13.999 1.00 72.21 H new