USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 220 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 1 SER N :NH3+ -113:sc= 0.102 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0118 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.142 K(o=-0.14,f=-1) USER MOD Single : A 7 GLN : amide:sc=-0.00788 X(o=-0.0079,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 72:sc= 1.2 USER MOD Single : A 14 ASN : amide:sc= -0.0723 X(o=-0.072,f=0) USER MOD Single : A 18 CYS SG : rot 86:sc= -0.0351 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.329 0.000 0.000 1.00 52.14 N ATOM 2 CA SER A 1 2.094 0.002 -1.242 1.00 21.22 C ATOM 3 C SER A 1 3.582 -0.182 -0.964 1.00 34.33 C ATOM 4 O SER A 1 4.016 -0.180 0.189 1.00 60.41 O ATOM 5 CB SER A 1 1.863 1.307 -2.006 1.00 22.23 C ATOM 6 OG SER A 1 0.479 1.575 -2.151 1.00 44.41 O ATOM 0 H1 SER A 1 0.725 -0.846 0.034 1.00 52.14 H new ATOM 0 H2 SER A 1 1.982 -0.008 0.810 1.00 52.14 H new ATOM 0 H3 SER A 1 0.735 0.852 0.043 1.00 52.14 H new ATOM 0 HA SER A 1 1.751 -0.833 -1.852 1.00 21.22 H new ATOM 0 HB2 SER A 1 2.343 2.131 -1.478 1.00 22.23 H new ATOM 0 HB3 SER A 1 2.329 1.244 -2.989 1.00 22.23 H new ATOM 0 HG SER A 1 0.358 2.415 -2.641 1.00 44.41 H new ATOM 11 N LYS A 2 4.362 -0.340 -2.028 1.00 31.11 N ATOM 12 CA LYS A 2 5.803 -0.524 -1.902 1.00 70.10 C ATOM 13 C LYS A 2 6.556 0.668 -2.484 1.00 30.42 C ATOM 14 O LYS A 2 7.679 0.966 -2.076 1.00 42.54 O ATOM 15 CB LYS A 2 6.237 -1.810 -2.607 1.00 5.55 C ATOM 16 CG LYS A 2 5.891 -3.073 -1.837 1.00 12.52 C ATOM 17 CD LYS A 2 5.836 -4.285 -2.751 1.00 43.22 C ATOM 18 CE LYS A 2 4.527 -4.342 -3.524 1.00 2.30 C ATOM 19 NZ LYS A 2 4.367 -5.632 -4.250 1.00 71.42 N1+ ATOM 0 H LYS A 2 4.020 -0.344 -2.989 1.00 31.11 H new ATOM 0 HA LYS A 2 6.044 -0.600 -0.842 1.00 70.10 H new ATOM 0 HB2 LYS A 2 5.766 -1.853 -3.589 1.00 5.55 H new ATOM 0 HB3 LYS A 2 7.314 -1.778 -2.771 1.00 5.55 H new ATOM 0 HG2 LYS A 2 6.633 -3.239 -1.056 1.00 12.52 H new ATOM 0 HG3 LYS A 2 4.929 -2.946 -1.341 1.00 12.52 H new ATOM 0 HD2 LYS A 2 6.671 -4.253 -3.450 1.00 43.22 H new ATOM 0 HD3 LYS A 2 5.950 -5.193 -2.160 1.00 43.22 H new ATOM 0 HE2 LYS A 2 3.693 -4.207 -2.836 1.00 2.30 H new ATOM 0 HE3 LYS A 2 4.490 -3.518 -4.236 1.00 2.30 H new ATOM 0 HZ1 LYS A 2 3.463 -5.631 -4.764 1.00 71.42 H new ATOM 0 HZ2 LYS A 2 5.149 -5.750 -4.925 1.00 71.42 H new ATOM 0 HZ3 LYS A 2 4.377 -6.417 -3.568 1.00 71.42 H new ATOM 33 N CYS A 3 5.931 1.347 -3.440 1.00 42.35 N ATOM 34 CA CYS A 3 6.541 2.507 -4.078 1.00 12.42 C ATOM 35 C CYS A 3 6.504 3.720 -3.153 1.00 71.24 C ATOM 36 O CYS A 3 7.546 4.236 -2.747 1.00 3.34 O ATOM 37 CB CYS A 3 5.823 2.830 -5.390 1.00 72.13 C ATOM 38 SG CYS A 3 5.895 1.494 -6.626 1.00 70.53 S ATOM 0 H CYS A 3 5.002 1.114 -3.790 1.00 42.35 H new ATOM 0 HA CYS A 3 7.583 2.267 -4.291 1.00 12.42 H new ATOM 0 HB2 CYS A 3 4.778 3.055 -5.174 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.261 3.731 -5.819 1.00 72.13 H new ATOM 0 HG CYS A 3 5.259 1.860 -7.699 1.00 70.53 H new ATOM 43 N ARG A 4 5.298 4.170 -2.824 1.00 14.21 N ATOM 44 CA ARG A 4 5.124 5.322 -1.948 1.00 1.45 C ATOM 45 C ARG A 4 5.913 5.144 -0.654 1.00 13.00 C ATOM 46 O ARG A 4 6.711 6.002 -0.280 1.00 73.41 O ATOM 47 CB ARG A 4 3.642 5.529 -1.630 1.00 34.42 C ATOM 48 CG ARG A 4 3.254 6.989 -1.464 1.00 51.42 C ATOM 49 CD ARG A 4 4.091 7.670 -0.393 1.00 20.23 C ATOM 50 NE ARG A 4 3.956 7.015 0.906 1.00 30.40 N ATOM 51 CZ ARG A 4 2.854 7.070 1.645 1.00 12.23 C ATOM 52 NH1 ARG A 4 1.797 7.745 1.216 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 2.808 6.448 2.816 1.00 2.41 N ATOM 0 H ARG A 4 4.426 3.754 -3.151 1.00 14.21 H new ATOM 0 HA ARG A 4 5.503 6.202 -2.467 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.043 5.091 -2.428 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.397 4.990 -0.715 1.00 34.42 H new ATOM 0 HG2 ARG A 4 3.381 7.510 -2.413 1.00 51.42 H new ATOM 0 HG3 ARG A 4 2.198 7.058 -1.201 1.00 51.42 H new ATOM 0 HD2 ARG A 4 5.139 7.665 -0.694 1.00 20.23 H new ATOM 0 HD3 ARG A 4 3.789 8.714 -0.306 1.00 20.23 H new ATOM 0 HE ARG A 4 4.751 6.487 1.265 1.00 30.40 H new ATOM 0 HH11 ARG A 4 1.829 8.224 0.316 1.00 75.14 H new ATOM 0 HH12 ARG A 4 0.952 7.785 1.786 1.00 75.14 H new ATOM 0 HH21 ARG A 4 3.619 5.927 3.149 1.00 2.41 H new ATOM 0 HH22 ARG A 4 1.961 6.491 3.383 1.00 2.41 H new ATOM 67 N GLN A 5 5.681 4.025 0.025 1.00 40.52 N ATOM 68 CA GLN A 5 6.369 3.736 1.278 1.00 31.05 C ATOM 69 C GLN A 5 7.882 3.816 1.100 1.00 52.32 C ATOM 70 O GLN A 5 8.591 4.331 1.964 1.00 60.25 O ATOM 71 CB GLN A 5 5.977 2.349 1.791 1.00 51.44 C ATOM 72 CG GLN A 5 6.442 2.072 3.211 1.00 40.23 C ATOM 73 CD GLN A 5 5.825 3.017 4.223 1.00 14.04 C ATOM 74 OE1 GLN A 5 4.740 3.557 4.003 1.00 64.00 O ATOM 75 NE2 GLN A 5 6.514 3.223 5.339 1.00 62.24 N ATOM 0 H GLN A 5 5.023 3.304 -0.271 1.00 40.52 H new ATOM 0 HA GLN A 5 6.068 4.485 2.010 1.00 31.05 H new ATOM 0 HB2 GLN A 5 4.893 2.247 1.746 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.396 1.593 1.126 1.00 51.44 H new ATOM 0 HG2 GLN A 5 6.190 1.046 3.478 1.00 40.23 H new ATOM 0 HG3 GLN A 5 7.528 2.156 3.256 1.00 40.23 H new ATOM 0 HE21 GLN A 5 7.409 2.755 5.480 1.00 62.24 H new ATOM 0 HE22 GLN A 5 6.148 3.850 6.056 1.00 62.24 H new ATOM 84 N TRP A 6 8.368 3.304 -0.025 1.00 74.22 N ATOM 85 CA TRP A 6 9.797 3.318 -0.316 1.00 54.14 C ATOM 86 C TRP A 6 10.307 4.746 -0.472 1.00 12.45 C ATOM 87 O TRP A 6 11.264 5.148 0.190 1.00 70.12 O ATOM 88 CB TRP A 6 10.087 2.518 -1.587 1.00 11.32 C ATOM 89 CG TRP A 6 11.510 2.629 -2.046 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.632 2.420 -1.296 1.00 22.40 C ATOM 91 CD2 TRP A 6 11.962 2.976 -3.360 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.754 2.617 -2.064 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.370 2.958 -3.334 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.314 3.297 -4.556 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.139 3.251 -4.457 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.078 3.588 -5.670 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.478 3.563 -5.615 1.00 23.32 C ATOM 0 H TRP A 6 7.794 2.874 -0.750 1.00 74.22 H new ATOM 0 HA TRP A 6 10.318 2.856 0.523 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.851 1.469 -1.409 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.428 2.863 -2.383 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.637 2.141 -0.253 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.717 2.524 -1.741 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.235 3.317 -4.609 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.218 3.233 -4.416 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.588 3.839 -6.599 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.047 3.794 -6.503 1.00 23.32 H new ATOM 108 N GLN A 7 9.662 5.508 -1.349 1.00 64.21 N ATOM 109 CA GLN A 7 10.052 6.892 -1.591 1.00 32.52 C ATOM 110 C GLN A 7 10.141 7.669 -0.282 1.00 14.01 C ATOM 111 O GLN A 7 11.126 8.361 -0.025 1.00 2.53 O ATOM 112 CB GLN A 7 9.054 7.569 -2.532 1.00 54.23 C ATOM 113 CG GLN A 7 9.153 7.089 -3.971 1.00 32.52 C ATOM 114 CD GLN A 7 10.318 7.712 -4.715 1.00 62.20 C ATOM 115 OE1 GLN A 7 10.198 8.799 -5.281 1.00 22.11 O ATOM 116 NE2 GLN A 7 11.455 7.025 -4.717 1.00 55.02 N ATOM 0 H GLN A 7 8.867 5.191 -1.904 1.00 64.21 H new ATOM 0 HA GLN A 7 11.037 6.889 -2.059 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.043 7.389 -2.166 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.216 8.647 -2.505 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.258 6.004 -3.982 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.226 7.324 -4.493 1.00 32.52 H new ATOM 0 HE21 GLN A 7 11.510 6.128 -4.235 1.00 55.02 H new ATOM 0 HE22 GLN A 7 12.273 7.395 -5.201 1.00 55.02 H new ATOM 125 N SER A 8 9.105 7.551 0.543 1.00 14.14 N ATOM 126 CA SER A 8 9.065 8.245 1.824 1.00 61.41 C ATOM 127 C SER A 8 10.102 7.673 2.785 1.00 40.42 C ATOM 128 O SER A 8 10.702 8.401 3.577 1.00 20.21 O ATOM 129 CB SER A 8 7.669 8.140 2.441 1.00 43.41 C ATOM 130 OG SER A 8 6.749 8.983 1.769 1.00 72.05 O ATOM 0 H SER A 8 8.282 6.981 0.346 1.00 14.14 H new ATOM 0 HA SER A 8 9.299 9.295 1.648 1.00 61.41 H new ATOM 0 HB2 SER A 8 7.323 7.107 2.392 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.713 8.412 3.496 1.00 43.41 H new ATOM 0 HG SER A 8 5.864 8.896 2.181 1.00 72.05 H new ATOM 136 N LYS A 9 10.309 6.363 2.711 1.00 43.50 N ATOM 137 CA LYS A 9 11.274 5.690 3.572 1.00 3.15 C ATOM 138 C LYS A 9 12.685 6.215 3.323 1.00 35.40 C ATOM 139 O LYS A 9 13.473 6.371 4.256 1.00 42.33 O ATOM 140 CB LYS A 9 11.232 4.178 3.336 1.00 44.12 C ATOM 141 CG LYS A 9 10.344 3.434 4.318 1.00 60.21 C ATOM 142 CD LYS A 9 10.601 1.937 4.278 1.00 44.23 C ATOM 143 CE LYS A 9 10.061 1.245 5.521 1.00 21.23 C ATOM 144 NZ LYS A 9 10.759 -0.043 5.786 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.821 5.745 2.063 1.00 43.50 H new ATOM 0 HA LYS A 9 11.006 5.898 4.608 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.879 3.987 2.323 1.00 44.12 H new ATOM 0 HB3 LYS A 9 12.245 3.780 3.401 1.00 44.12 H new ATOM 0 HG2 LYS A 9 10.522 3.808 5.326 1.00 60.21 H new ATOM 0 HG3 LYS A 9 9.298 3.631 4.085 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.134 1.510 3.391 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.672 1.753 4.194 1.00 44.23 H new ATOM 0 HE2 LYS A 9 10.175 1.904 6.382 1.00 21.23 H new ATOM 0 HE3 LYS A 9 8.993 1.061 5.400 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 10.362 -0.483 6.641 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 10.629 -0.681 4.975 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 11.774 0.135 5.927 1.00 24.15 H new ATOM 158 N ILE A 10 12.995 6.486 2.060 1.00 72.33 N ATOM 159 CA ILE A 10 14.310 6.996 1.689 1.00 13.12 C ATOM 160 C ILE A 10 14.554 8.375 2.291 1.00 11.41 C ATOM 161 O ILE A 10 15.555 8.598 2.972 1.00 14.01 O ATOM 162 CB ILE A 10 14.471 7.080 0.160 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.274 5.700 -0.472 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.838 7.643 -0.199 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.433 5.725 -1.729 1.00 61.55 C ATOM 0 H ILE A 10 12.354 6.361 1.276 1.00 72.33 H new ATOM 0 HA ILE A 10 15.044 6.294 2.085 1.00 13.12 H new ATOM 0 HB ILE A 10 13.709 7.752 -0.234 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.250 5.274 -0.706 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.804 5.039 0.257 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.936 7.696 -1.283 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.943 8.642 0.224 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.616 6.995 0.205 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.336 4.713 -2.122 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.444 6.121 -1.497 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.912 6.359 -2.475 1.00 61.55 H new ATOM 177 N ARG A 11 13.631 9.298 2.037 1.00 0.13 N ATOM 178 CA ARG A 11 13.746 10.656 2.554 1.00 65.51 C ATOM 179 C ARG A 11 13.966 10.646 4.064 1.00 41.44 C ATOM 180 O ARG A 11 14.605 11.543 4.614 1.00 72.44 O ATOM 181 CB ARG A 11 12.489 11.460 2.217 1.00 15.04 C ATOM 182 CG ARG A 11 12.519 12.084 0.831 1.00 21.32 C ATOM 183 CD ARG A 11 11.138 12.552 0.400 1.00 52.43 C ATOM 184 NE ARG A 11 10.651 13.655 1.224 1.00 75.41 N ATOM 185 CZ ARG A 11 9.537 14.329 0.966 1.00 32.22 C ATOM 186 NH1 ARG A 11 8.797 14.015 -0.088 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 9.160 15.321 1.763 1.00 20.32 N ATOM 0 H ARG A 11 12.796 9.129 1.476 1.00 0.13 H new ATOM 0 HA ARG A 11 14.608 11.126 2.081 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.619 10.808 2.294 1.00 15.04 H new ATOM 0 HB3 ARG A 11 12.363 12.249 2.959 1.00 15.04 H new ATOM 0 HG2 ARG A 11 13.208 12.928 0.826 1.00 21.32 H new ATOM 0 HG3 ARG A 11 12.899 11.358 0.112 1.00 21.32 H new ATOM 0 HD2 ARG A 11 11.171 12.866 -0.643 1.00 52.43 H new ATOM 0 HD3 ARG A 11 10.438 11.719 0.460 1.00 52.43 H new ATOM 0 HE ARG A 11 11.197 13.922 2.043 1.00 75.41 H new ATOM 0 HH11 ARG A 11 9.083 13.254 -0.703 1.00 23.24 H new ATOM 0 HH12 ARG A 11 7.941 14.535 -0.284 1.00 23.24 H new ATOM 0 HH21 ARG A 11 9.727 15.566 2.575 1.00 20.32 H new ATOM 0 HH22 ARG A 11 8.304 15.838 1.564 1.00 20.32 H new ATOM 201 N ARG A 12 13.433 9.625 4.728 1.00 51.21 N ATOM 202 CA ARG A 12 13.569 9.500 6.174 1.00 65.20 C ATOM 203 C ARG A 12 14.907 8.862 6.540 1.00 74.11 C ATOM 204 O ARG A 12 15.513 9.205 7.555 1.00 62.24 O ATOM 205 CB ARG A 12 12.421 8.666 6.745 1.00 65.24 C ATOM 206 CG ARG A 12 11.859 9.215 8.046 1.00 33.21 C ATOM 207 CD ARG A 12 10.369 9.499 7.933 1.00 44.21 C ATOM 208 NE ARG A 12 10.066 10.391 6.817 1.00 72.10 N ATOM 209 CZ ARG A 12 10.241 11.707 6.859 1.00 24.40 C ATOM 210 NH1 ARG A 12 10.716 12.281 7.955 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 9.941 12.451 5.802 1.00 3.22 N ATOM 0 H ARG A 12 12.903 8.873 4.287 1.00 51.21 H new ATOM 0 HA ARG A 12 13.532 10.500 6.606 1.00 65.20 H new ATOM 0 HB2 ARG A 12 11.620 8.612 6.007 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.771 7.647 6.911 1.00 65.24 H new ATOM 0 HG2 ARG A 12 12.034 8.500 8.850 1.00 33.21 H new ATOM 0 HG3 ARG A 12 12.386 10.131 8.314 1.00 33.21 H new ATOM 0 HD2 ARG A 12 9.830 8.561 7.804 1.00 44.21 H new ATOM 0 HD3 ARG A 12 10.014 9.946 8.861 1.00 44.21 H new ATOM 0 HE ARG A 12 9.700 9.981 5.958 1.00 72.10 H new ATOM 0 HH11 ARG A 12 10.948 11.712 8.769 1.00 42.44 H new ATOM 0 HH12 ARG A 12 10.849 13.292 7.984 1.00 42.44 H new ATOM 0 HH21 ARG A 12 9.576 12.012 4.957 1.00 3.22 H new ATOM 0 HH22 ARG A 12 10.076 13.462 5.835 1.00 3.22 H new ATOM 225 N THR A 13 15.361 7.932 5.706 1.00 63.21 N ATOM 226 CA THR A 13 16.624 7.245 5.942 1.00 61.45 C ATOM 227 C THR A 13 17.810 8.155 5.642 1.00 65.10 C ATOM 228 O THR A 13 18.897 7.974 6.188 1.00 25.05 O ATOM 229 CB THR A 13 16.740 5.971 5.085 1.00 32.44 C ATOM 230 OG1 THR A 13 15.649 5.088 5.369 1.00 33.43 O ATOM 231 CG2 THR A 13 18.058 5.258 5.350 1.00 72.25 C ATOM 0 H THR A 13 14.872 7.637 4.861 1.00 63.21 H new ATOM 0 HA THR A 13 16.640 6.968 6.996 1.00 61.45 H new ATOM 0 HB THR A 13 16.707 6.262 4.035 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.823 5.458 4.994 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.117 4.361 4.733 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.887 5.922 5.105 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.116 4.979 6.402 1.00 72.25 H new ATOM 239 N ASN A 14 17.591 9.136 4.771 1.00 35.44 N ATOM 240 CA ASN A 14 18.643 10.075 4.399 1.00 14.12 C ATOM 241 C ASN A 14 19.285 10.692 5.638 1.00 52.42 C ATOM 242 O ASN A 14 20.484 10.549 5.882 1.00 32.11 O ATOM 243 CB ASN A 14 18.075 11.178 3.503 1.00 55.34 C ATOM 244 CG ASN A 14 18.389 10.950 2.036 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.796 11.870 1.327 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.200 9.718 1.576 1.00 63.12 N ATOM 0 H ASN A 14 16.696 9.301 4.311 1.00 35.44 H new ATOM 0 HA ASN A 14 19.409 9.527 3.850 1.00 14.12 H new ATOM 0 HB2 ASN A 14 16.995 11.231 3.637 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.482 12.140 3.814 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.394 9.503 0.598 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.861 8.987 2.201 1.00 63.12 H new ATOM 253 N PRO A 15 18.471 11.393 6.440 1.00 51.30 N ATOM 254 CA PRO A 15 18.937 12.045 7.667 1.00 5.31 C ATOM 255 C PRO A 15 19.302 11.039 8.754 1.00 2.14 C ATOM 256 O PRO A 15 20.360 11.140 9.376 1.00 5.33 O ATOM 257 CB PRO A 15 17.735 12.888 8.100 1.00 53.03 C ATOM 258 CG PRO A 15 16.556 12.198 7.507 1.00 61.31 C ATOM 259 CD PRO A 15 17.032 11.605 6.210 1.00 34.45 C ATOM 0 HA PRO A 15 19.844 12.626 7.501 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.658 12.940 9.186 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.818 13.912 7.737 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.180 11.423 8.176 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.738 12.898 7.339 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.519 10.670 5.983 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.854 12.278 5.371 1.00 34.45 H new ATOM 267 N ILE A 16 18.421 10.070 8.978 1.00 42.30 N ATOM 268 CA ILE A 16 18.652 9.046 9.988 1.00 23.32 C ATOM 269 C ILE A 16 19.975 8.326 9.749 1.00 15.05 C ATOM 270 O ILE A 16 20.576 7.784 10.676 1.00 12.43 O ATOM 271 CB ILE A 16 17.513 8.010 10.011 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.181 8.692 10.334 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.813 6.915 11.024 1.00 75.41 C ATOM 274 CD1 ILE A 16 14.974 7.826 10.045 1.00 3.11 C ATOM 0 H ILE A 16 17.540 9.973 8.473 1.00 42.30 H new ATOM 0 HA ILE A 16 18.687 9.556 10.951 1.00 23.32 H new ATOM 0 HB ILE A 16 17.437 7.554 9.024 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.172 8.974 11.387 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.104 9.613 9.756 1.00 44.24 H new ATOM 0 HG21 ILE A 16 16.999 6.190 11.028 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.743 6.414 10.754 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.913 7.355 12.016 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.065 8.373 10.297 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.959 7.565 8.987 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.028 6.916 10.643 1.00 3.11 H new ATOM 286 N PHE A 17 20.423 8.325 8.498 1.00 22.53 N ATOM 287 CA PHE A 17 21.675 7.671 8.135 1.00 75.03 C ATOM 288 C PHE A 17 22.805 8.690 8.012 1.00 21.31 C ATOM 289 O PHE A 17 23.977 8.358 8.187 1.00 54.01 O ATOM 290 CB PHE A 17 21.515 6.910 6.818 1.00 72.10 C ATOM 291 CG PHE A 17 22.770 6.215 6.370 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.244 6.377 5.078 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.475 5.400 7.241 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.398 5.740 4.663 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.630 4.761 6.832 1.00 63.24 C ATOM 296 CZ PHE A 17 25.091 4.930 5.541 1.00 42.30 C ATOM 0 H PHE A 17 19.938 8.770 7.719 1.00 22.53 H new ATOM 0 HA PHE A 17 21.929 6.965 8.926 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.720 6.172 6.928 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.198 7.606 6.042 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.705 7.009 4.387 1.00 2.40 H new ATOM 0 HD2 PHE A 17 23.118 5.263 8.251 1.00 25.12 H new ATOM 0 HE1 PHE A 17 24.757 5.875 3.654 1.00 21.21 H new ATOM 0 HE2 PHE A 17 25.172 4.130 7.521 1.00 63.24 H new ATOM 0 HZ PHE A 17 25.992 4.429 5.219 1.00 42.30 H new ATOM 306 N CYS A 18 22.442 9.932 7.710 1.00 34.24 N ATOM 307 CA CYS A 18 23.423 11.001 7.562 1.00 25.42 C ATOM 308 C CYS A 18 23.931 11.465 8.924 1.00 32.04 C ATOM 309 O CYS A 18 25.056 11.949 9.046 1.00 21.51 O ATOM 310 CB CYS A 18 22.812 12.181 6.804 1.00 50.24 C ATOM 311 SG CYS A 18 23.042 12.105 4.999 1.00 40.21 S ATOM 0 H CYS A 18 21.476 10.223 7.563 1.00 34.24 H new ATOM 0 HA CYS A 18 24.267 10.610 6.993 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.745 12.226 7.022 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.252 13.106 7.177 1.00 50.24 H new ATOM 0 HG CYS A 18 22.092 11.392 4.470 1.00 40.21 H new ATOM 316 N ILE A 19 23.094 11.314 9.945 1.00 64.22 N ATOM 317 CA ILE A 19 23.458 11.716 11.297 1.00 51.21 C ATOM 318 C ILE A 19 22.875 10.759 12.331 1.00 51.32 C ATOM 319 O ILE A 19 21.885 10.075 12.070 1.00 31.33 O ATOM 320 CB ILE A 19 22.977 13.146 11.609 1.00 44.24 C ATOM 321 CG1 ILE A 19 21.466 13.257 11.396 1.00 53.54 C ATOM 322 CG2 ILE A 19 23.715 14.153 10.740 1.00 55.00 C ATOM 323 CD1 ILE A 19 20.866 14.521 11.970 1.00 63.11 C ATOM 0 H ILE A 19 22.159 10.916 9.861 1.00 64.22 H new ATOM 0 HA ILE A 19 24.546 11.688 11.352 1.00 51.21 H new ATOM 0 HB ILE A 19 23.195 13.368 12.654 1.00 44.24 H new ATOM 0 HG12 ILE A 19 21.254 13.217 10.328 1.00 53.54 H new ATOM 0 HG13 ILE A 19 20.979 12.394 11.851 1.00 53.54 H new ATOM 0 HG21 ILE A 19 23.365 15.159 10.971 1.00 55.00 H new ATOM 0 HG22 ILE A 19 24.785 14.087 10.936 1.00 55.00 H new ATOM 0 HG23 ILE A 19 23.525 13.935 9.689 1.00 55.00 H new ATOM 0 HD11 ILE A 19 19.792 14.532 11.782 1.00 63.11 H new ATOM 0 HD12 ILE A 19 21.047 14.554 13.044 1.00 63.11 H new ATOM 0 HD13 ILE A 19 21.326 15.389 11.498 1.00 63.11 H new ATOM 335 N ARG A 20 23.494 10.717 13.507 1.00 11.22 N ATOM 336 CA ARG A 20 23.036 9.844 14.581 1.00 55.53 C ATOM 337 C ARG A 20 22.710 10.651 15.835 1.00 10.22 C ATOM 338 O ARG A 20 22.955 10.202 16.954 1.00 20.14 O ATOM 339 CB ARG A 20 24.099 8.792 14.901 1.00 20.13 C ATOM 340 CG ARG A 20 24.498 7.946 13.702 1.00 32.34 C ATOM 341 CD ARG A 20 23.324 7.137 13.175 1.00 41.03 C ATOM 342 NE ARG A 20 22.858 6.152 14.147 1.00 21.41 N ATOM 343 CZ ARG A 20 21.765 5.415 13.981 1.00 1.50 C ATOM 344 NH1 ARG A 20 21.030 5.551 12.885 1.00 1.51 N1+ ATOM 345 NH2 ARG A 20 21.406 4.539 14.910 1.00 63.03 N ATOM 0 H ARG A 20 24.314 11.277 13.740 1.00 11.22 H new ATOM 0 HA ARG A 20 22.128 9.342 14.246 1.00 55.53 H new ATOM 0 HB2 ARG A 20 24.985 9.291 15.294 1.00 20.13 H new ATOM 0 HB3 ARG A 20 23.725 8.138 15.689 1.00 20.13 H new ATOM 0 HG2 ARG A 20 24.881 8.591 12.911 1.00 32.34 H new ATOM 0 HG3 ARG A 20 25.308 7.273 13.984 1.00 32.34 H new ATOM 0 HD2 ARG A 20 22.505 7.810 12.920 1.00 41.03 H new ATOM 0 HD3 ARG A 20 23.617 6.629 12.256 1.00 41.03 H new ATOM 0 HE ARG A 20 23.401 6.023 15.000 1.00 21.41 H new ATOM 0 HH11 ARG A 20 21.304 6.222 12.168 1.00 1.51 H new ATOM 0 HH12 ARG A 20 20.191 4.984 12.760 1.00 1.51 H new ATOM 0 HH21 ARG A 20 21.969 4.430 15.753 1.00 63.03 H new ATOM 0 HH22 ARG A 20 20.567 3.974 14.781 1.00 63.03 H new ATOM 359 N ARG A 21 22.156 11.843 15.638 1.00 75.24 N ATOM 360 CA ARG A 21 21.799 12.713 16.752 1.00 13.12 C ATOM 361 C ARG A 21 20.337 12.520 17.144 1.00 52.31 C ATOM 362 O ARG A 21 20.009 12.416 18.326 1.00 44.34 O ATOM 363 CB ARG A 21 22.051 14.176 16.386 1.00 25.14 C ATOM 364 CG ARG A 21 22.228 15.084 17.592 1.00 22.02 C ATOM 365 CD ARG A 21 20.888 15.564 18.129 1.00 71.50 C ATOM 366 NE ARG A 21 21.030 16.740 18.983 1.00 41.24 N ATOM 367 CZ ARG A 21 20.013 17.517 19.338 1.00 13.43 C ATOM 368 NH1 ARG A 21 18.787 17.244 18.916 1.00 22.11 N1+ ATOM 369 NH2 ARG A 21 20.223 18.570 20.118 1.00 11.51 N ATOM 0 H ARG A 21 21.945 12.228 14.717 1.00 75.24 H new ATOM 0 HA ARG A 21 22.425 12.447 17.604 1.00 13.12 H new ATOM 0 HB2 ARG A 21 22.943 14.237 15.762 1.00 25.14 H new ATOM 0 HB3 ARG A 21 21.217 14.541 15.787 1.00 25.14 H new ATOM 0 HG2 ARG A 21 22.765 14.550 18.376 1.00 22.02 H new ATOM 0 HG3 ARG A 21 22.839 15.943 17.316 1.00 22.02 H new ATOM 0 HD2 ARG A 21 20.227 15.799 17.295 1.00 71.50 H new ATOM 0 HD3 ARG A 21 20.415 14.761 18.694 1.00 71.50 H new ATOM 0 HE ARG A 21 21.961 16.978 19.326 1.00 41.24 H new ATOM 0 HH11 ARG A 21 18.622 16.435 18.317 1.00 22.11 H new ATOM 0 HH12 ARG A 21 18.008 17.843 19.190 1.00 22.11 H new ATOM 0 HH21 ARG A 21 21.166 18.783 20.445 1.00 11.51 H new ATOM 0 HH22 ARG A 21 19.442 19.167 20.391 1.00 11.51 H new ATOM 383 N ALA A 22 19.462 12.475 16.144 1.00 41.44 N ATOM 384 CA ALA A 22 18.036 12.293 16.384 1.00 21.14 C ATOM 385 C ALA A 22 17.649 10.821 16.306 1.00 11.40 C ATOM 386 O ALA A 22 17.467 10.274 15.218 1.00 30.30 O ATOM 387 CB ALA A 22 17.225 13.108 15.387 1.00 11.14 C ATOM 0 H ALA A 22 19.716 12.562 15.160 1.00 41.44 H new ATOM 0 HA ALA A 22 17.814 12.646 17.391 1.00 21.14 H new ATOM 0 HB1 ALA A 22 16.162 12.963 15.578 1.00 11.14 H new ATOM 0 HB2 ALA A 22 17.472 14.164 15.494 1.00 11.14 H new ATOM 0 HB3 ALA A 22 17.460 12.782 14.374 1.00 11.14 H new ATOM 393 N SER A 23 17.525 10.183 17.466 1.00 72.02 N ATOM 394 CA SER A 23 17.164 8.772 17.528 1.00 40.12 C ATOM 395 C SER A 23 15.960 8.559 18.441 1.00 55.40 C ATOM 396 O SER A 23 16.073 8.025 19.545 1.00 42.23 O ATOM 397 CB SER A 23 18.349 7.942 18.025 1.00 41.50 C ATOM 398 OG SER A 23 18.230 6.590 17.619 1.00 32.43 O ATOM 0 H SER A 23 17.669 10.622 18.376 1.00 72.02 H new ATOM 0 HA SER A 23 16.898 8.446 16.523 1.00 40.12 H new ATOM 0 HB2 SER A 23 19.278 8.361 17.638 1.00 41.50 H new ATOM 0 HB3 SER A 23 18.404 7.995 19.112 1.00 41.50 H new ATOM 0 HG SER A 23 19.000 6.081 17.948 1.00 32.43 H new ATOM 404 N PRO A 24 14.779 8.986 17.971 1.00 40.42 N ATOM 405 CA PRO A 24 13.531 8.853 18.728 1.00 32.43 C ATOM 406 C PRO A 24 13.072 7.403 18.840 1.00 1.03 C ATOM 407 O PRO A 24 12.386 6.887 17.957 1.00 23.21 O ATOM 408 CB PRO A 24 12.529 9.668 17.906 1.00 64.13 C ATOM 409 CG PRO A 24 13.074 9.652 16.520 1.00 24.34 C ATOM 410 CD PRO A 24 14.571 9.632 16.664 1.00 55.11 C ATOM 0 HA PRO A 24 13.640 9.197 19.757 1.00 32.43 H new ATOM 0 HB2 PRO A 24 11.533 9.226 17.945 1.00 64.13 H new ATOM 0 HB3 PRO A 24 12.441 10.686 18.285 1.00 64.13 H new ATOM 0 HG2 PRO A 24 12.723 8.777 15.973 1.00 24.34 H new ATOM 0 HG3 PRO A 24 12.747 10.529 15.962 1.00 24.34 H new ATOM 0 HD2 PRO A 24 15.045 9.071 15.858 1.00 55.11 H new ATOM 0 HD3 PRO A 24 14.990 10.638 16.642 1.00 55.11 H new ATOM 418 N THR A 25 13.456 6.749 19.932 1.00 53.12 N ATOM 419 CA THR A 25 13.085 5.358 20.159 1.00 33.22 C ATOM 420 C THR A 25 12.020 5.243 21.245 1.00 53.25 C ATOM 421 O THR A 25 11.900 4.210 21.904 1.00 44.21 O ATOM 422 CB THR A 25 14.306 4.509 20.562 1.00 13.42 C ATOM 423 OG1 THR A 25 15.022 5.153 21.621 1.00 40.31 O ATOM 424 CG2 THR A 25 15.231 4.296 19.373 1.00 12.12 C ATOM 0 H THR A 25 14.024 7.161 20.673 1.00 53.12 H new ATOM 0 HA THR A 25 12.684 4.981 19.218 1.00 33.22 H new ATOM 0 HB THR A 25 13.950 3.537 20.904 1.00 13.42 H new ATOM 0 HG1 THR A 25 15.796 4.606 21.873 1.00 40.31 H new ATOM 0 HG21 THR A 25 16.086 3.694 19.681 1.00 12.12 H new ATOM 0 HG22 THR A 25 14.691 3.780 18.579 1.00 12.12 H new ATOM 0 HG23 THR A 25 15.580 5.261 19.006 1.00 12.12 H new TER 432 THR A 25