USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 310 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00253 USER MOD Single : A 3 GLN : amide:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0656) USER MOD Single : A 14 SER OG : rot 180:sc= -0.384 USER MOD Single : A 15 ASN : amide:sc= -0.0807 K(o=-0.081,f=-1.6!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -100:sc= 0.297 USER MOD Single : A 36 THR OG1 : rot -11:sc= -0.555 USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0998) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.810 11.710 15.345 1.00 4.31 N ATOM 2 CA GLY A 1 20.477 11.455 14.834 1.00 55.12 C ATOM 3 C GLY A 1 19.938 12.611 14.015 1.00 30.01 C ATOM 4 O GLY A 1 19.220 13.466 14.534 1.00 51.13 O ATOM 0 H1 GLY A 1 22.133 10.890 15.897 1.00 4.31 H new ATOM 0 H2 GLY A 1 22.462 11.870 14.550 1.00 4.31 H new ATOM 0 H3 GLY A 1 21.793 12.553 15.954 1.00 4.31 H new ATOM 0 HA2 GLY A 1 20.493 10.555 14.219 1.00 55.12 H new ATOM 0 HA3 GLY A 1 19.803 11.259 15.668 1.00 55.12 H new ATOM 8 N SER A 2 20.288 12.640 12.733 1.00 75.52 N ATOM 9 CA SER A 2 19.838 13.703 11.843 1.00 42.31 C ATOM 10 C SER A 2 19.264 13.126 10.552 1.00 33.31 C ATOM 11 O SER A 2 18.053 13.161 10.330 1.00 24.23 O ATOM 12 CB SER A 2 20.996 14.649 11.519 1.00 5.40 C ATOM 13 OG SER A 2 22.227 13.949 11.464 1.00 43.22 O ATOM 0 H SER A 2 20.881 11.940 12.288 1.00 75.52 H new ATOM 0 HA SER A 2 19.052 14.260 12.353 1.00 42.31 H new ATOM 0 HB2 SER A 2 20.811 15.141 10.564 1.00 5.40 H new ATOM 0 HB3 SER A 2 21.053 15.432 12.275 1.00 5.40 H new ATOM 0 HG SER A 2 22.951 14.576 11.254 1.00 43.22 H new ATOM 18 N GLN A 3 20.141 12.595 9.707 1.00 41.04 N ATOM 19 CA GLN A 3 19.721 12.010 8.439 1.00 71.01 C ATOM 20 C GLN A 3 20.064 10.525 8.384 1.00 23.14 C ATOM 21 O GLN A 3 21.109 10.137 7.860 1.00 60.31 O ATOM 22 CB GLN A 3 20.384 12.742 7.272 1.00 43.04 C ATOM 23 CG GLN A 3 19.607 13.960 6.796 1.00 75.44 C ATOM 24 CD GLN A 3 20.315 14.706 5.684 1.00 51.20 C ATOM 25 OE1 GLN A 3 20.513 15.919 5.763 1.00 3.11 O ATOM 26 NE2 GLN A 3 20.702 13.985 4.638 1.00 52.53 N ATOM 0 H GLN A 3 21.146 12.558 9.877 1.00 41.04 H new ATOM 0 HA GLN A 3 18.639 12.117 8.359 1.00 71.01 H new ATOM 0 HB2 GLN A 3 21.385 13.054 7.571 1.00 43.04 H new ATOM 0 HB3 GLN A 3 20.502 12.049 6.439 1.00 43.04 H new ATOM 0 HG2 GLN A 3 18.623 13.645 6.448 1.00 75.44 H new ATOM 0 HG3 GLN A 3 19.447 14.635 7.637 1.00 75.44 H new ATOM 0 HE21 GLN A 3 20.518 12.982 4.614 1.00 52.53 H new ATOM 0 HE22 GLN A 3 21.184 14.434 3.859 1.00 52.53 H new ATOM 33 N LYS A 4 19.180 9.698 8.930 1.00 63.15 N ATOM 34 CA LYS A 4 19.388 8.255 8.944 1.00 65.55 C ATOM 35 C LYS A 4 18.208 7.528 8.304 1.00 51.44 C ATOM 36 O LYS A 4 18.387 6.682 7.429 1.00 64.24 O ATOM 37 CB LYS A 4 19.588 7.760 10.378 1.00 42.33 C ATOM 38 CG LYS A 4 21.027 7.843 10.854 1.00 1.34 C ATOM 39 CD LYS A 4 21.292 6.879 11.999 1.00 53.44 C ATOM 40 CE LYS A 4 21.446 5.451 11.502 1.00 60.20 C ATOM 41 NZ LYS A 4 22.755 5.238 10.823 1.00 10.24 N ATOM 0 H LYS A 4 18.311 10.003 9.369 1.00 63.15 H new ATOM 0 HA LYS A 4 20.285 8.038 8.363 1.00 65.55 H new ATOM 0 HB2 LYS A 4 18.958 8.346 11.047 1.00 42.33 H new ATOM 0 HB3 LYS A 4 19.250 6.726 10.447 1.00 42.33 H new ATOM 0 HG2 LYS A 4 21.699 7.619 10.025 1.00 1.34 H new ATOM 0 HG3 LYS A 4 21.247 8.861 11.176 1.00 1.34 H new ATOM 0 HD2 LYS A 4 22.196 7.181 12.528 1.00 53.44 H new ATOM 0 HD3 LYS A 4 20.472 6.929 12.715 1.00 53.44 H new ATOM 0 HE2 LYS A 4 21.356 4.762 12.342 1.00 60.20 H new ATOM 0 HE3 LYS A 4 20.636 5.218 10.811 1.00 60.20 H new ATOM 0 HZ1 LYS A 4 22.910 4.220 10.680 1.00 10.24 H new ATOM 0 HZ2 LYS A 4 22.751 5.720 9.901 1.00 10.24 H new ATOM 0 HZ3 LYS A 4 23.519 5.626 11.413 1.00 10.24 H new ATOM 51 N LEU A 5 17.001 7.867 8.747 1.00 22.31 N ATOM 52 CA LEU A 5 15.791 7.248 8.217 1.00 45.40 C ATOM 53 C LEU A 5 15.479 7.774 6.819 1.00 74.04 C ATOM 54 O LEU A 5 15.109 7.012 5.926 1.00 55.52 O ATOM 55 CB LEU A 5 14.609 7.512 9.150 1.00 13.10 C ATOM 56 CG LEU A 5 13.421 6.559 9.015 1.00 51.04 C ATOM 57 CD1 LEU A 5 12.673 6.449 10.334 1.00 22.41 C ATOM 58 CD2 LEU A 5 12.487 7.025 7.908 1.00 62.22 C ATOM 0 H LEU A 5 16.835 8.566 9.471 1.00 22.31 H new ATOM 0 HA LEU A 5 15.960 6.173 8.151 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.967 7.470 10.179 1.00 13.10 H new ATOM 0 HB3 LEU A 5 14.255 8.528 8.977 1.00 13.10 H new ATOM 0 HG LEU A 5 13.800 5.571 8.752 1.00 51.04 H new ATOM 0 HD11 LEU A 5 11.831 5.767 10.219 1.00 22.41 H new ATOM 0 HD12 LEU A 5 13.345 6.069 11.103 1.00 22.41 H new ATOM 0 HD13 LEU A 5 12.306 7.432 10.627 1.00 22.41 H new ATOM 0 HD21 LEU A 5 11.647 6.335 7.826 1.00 62.22 H new ATOM 0 HD22 LEU A 5 12.115 8.023 8.141 1.00 62.22 H new ATOM 0 HD23 LEU A 5 13.028 7.052 6.962 1.00 62.22 H new ATOM 69 N VAL A 6 15.631 9.082 6.637 1.00 70.30 N ATOM 70 CA VAL A 6 15.367 9.710 5.348 1.00 24.02 C ATOM 71 C VAL A 6 16.152 9.027 4.234 1.00 43.21 C ATOM 72 O VAL A 6 15.626 8.783 3.147 1.00 55.44 O ATOM 73 CB VAL A 6 15.726 11.208 5.369 1.00 72.11 C ATOM 74 CG1 VAL A 6 15.372 11.861 4.042 1.00 63.21 C ATOM 75 CG2 VAL A 6 15.020 11.907 6.521 1.00 13.52 C ATOM 0 H VAL A 6 15.936 9.727 7.366 1.00 70.30 H new ATOM 0 HA VAL A 6 14.299 9.602 5.156 1.00 24.02 H new ATOM 0 HB VAL A 6 16.801 11.305 5.518 1.00 72.11 H new ATOM 0 HG11 VAL A 6 15.633 12.919 4.076 1.00 63.21 H new ATOM 0 HG12 VAL A 6 15.927 11.376 3.239 1.00 63.21 H new ATOM 0 HG13 VAL A 6 14.303 11.757 3.859 1.00 63.21 H new ATOM 0 HG21 VAL A 6 15.284 12.964 6.522 1.00 13.52 H new ATOM 0 HG22 VAL A 6 13.941 11.803 6.404 1.00 13.52 H new ATOM 0 HG23 VAL A 6 15.328 11.455 7.464 1.00 13.52 H new ATOM 85 N PHE A 7 17.415 8.719 4.509 1.00 21.34 N ATOM 86 CA PHE A 7 18.274 8.064 3.530 1.00 3.23 C ATOM 87 C PHE A 7 17.617 6.795 2.992 1.00 12.45 C ATOM 88 O PHE A 7 17.454 6.633 1.783 1.00 73.00 O ATOM 89 CB PHE A 7 19.630 7.724 4.155 1.00 74.43 C ATOM 90 CG PHE A 7 20.704 7.450 3.142 1.00 41.40 C ATOM 91 CD1 PHE A 7 21.005 8.383 2.162 1.00 72.43 C ATOM 92 CD2 PHE A 7 21.415 6.262 3.171 1.00 30.22 C ATOM 93 CE1 PHE A 7 21.992 8.133 1.229 1.00 3.43 C ATOM 94 CE2 PHE A 7 22.405 6.007 2.241 1.00 62.00 C ATOM 95 CZ PHE A 7 22.695 6.944 1.269 1.00 41.31 C ATOM 0 H PHE A 7 17.867 8.913 5.403 1.00 21.34 H new ATOM 0 HA PHE A 7 18.427 8.753 2.700 1.00 3.23 H new ATOM 0 HB2 PHE A 7 19.945 8.550 4.792 1.00 74.43 H new ATOM 0 HB3 PHE A 7 19.516 6.851 4.798 1.00 74.43 H new ATOM 0 HD1 PHE A 7 20.462 9.316 2.128 1.00 72.43 H new ATOM 0 HD2 PHE A 7 21.193 5.526 3.930 1.00 30.22 H new ATOM 0 HE1 PHE A 7 22.214 8.867 0.468 1.00 3.43 H new ATOM 0 HE2 PHE A 7 22.951 5.076 2.274 1.00 62.00 H new ATOM 0 HZ PHE A 7 23.469 6.748 0.542 1.00 41.31 H new ATOM 104 N PHE A 8 17.243 5.900 3.900 1.00 50.30 N ATOM 105 CA PHE A 8 16.605 4.645 3.518 1.00 43.12 C ATOM 106 C PHE A 8 15.307 4.904 2.759 1.00 4.40 C ATOM 107 O PHE A 8 15.041 4.280 1.732 1.00 34.51 O ATOM 108 CB PHE A 8 16.323 3.794 4.758 1.00 44.31 C ATOM 109 CG PHE A 8 15.959 2.372 4.438 1.00 50.20 C ATOM 110 CD1 PHE A 8 16.776 1.598 3.631 1.00 2.41 C ATOM 111 CD2 PHE A 8 14.798 1.810 4.946 1.00 4.22 C ATOM 112 CE1 PHE A 8 16.443 0.290 3.335 1.00 1.34 C ATOM 113 CE2 PHE A 8 14.460 0.502 4.654 1.00 23.11 C ATOM 114 CZ PHE A 8 15.285 -0.260 3.848 1.00 54.34 C ATOM 0 H PHE A 8 17.370 6.020 4.905 1.00 50.30 H new ATOM 0 HA PHE A 8 17.287 4.104 2.862 1.00 43.12 H new ATOM 0 HB2 PHE A 8 17.203 3.800 5.401 1.00 44.31 H new ATOM 0 HB3 PHE A 8 15.511 4.250 5.325 1.00 44.31 H new ATOM 0 HD1 PHE A 8 17.684 2.022 3.228 1.00 2.41 H new ATOM 0 HD2 PHE A 8 14.150 2.401 5.577 1.00 4.22 H new ATOM 0 HE1 PHE A 8 17.088 -0.302 2.703 1.00 1.34 H new ATOM 0 HE2 PHE A 8 13.552 0.076 5.055 1.00 23.11 H new ATOM 0 HZ PHE A 8 15.024 -1.283 3.620 1.00 54.34 H new ATOM 123 N ALA A 9 14.503 5.829 3.272 1.00 52.23 N ATOM 124 CA ALA A 9 13.233 6.172 2.644 1.00 43.34 C ATOM 125 C ALA A 9 13.444 6.675 1.219 1.00 1.35 C ATOM 126 O ALA A 9 12.655 6.379 0.324 1.00 44.53 O ATOM 127 CB ALA A 9 12.499 7.217 3.471 1.00 22.24 C ATOM 0 H ALA A 9 14.709 6.355 4.122 1.00 52.23 H new ATOM 0 HA ALA A 9 12.624 5.269 2.597 1.00 43.34 H new ATOM 0 HB1 ALA A 9 11.553 7.463 2.989 1.00 22.24 H new ATOM 0 HB2 ALA A 9 12.307 6.822 4.469 1.00 22.24 H new ATOM 0 HB3 ALA A 9 13.111 8.116 3.548 1.00 22.24 H new ATOM 133 N GLU A 10 14.515 7.438 1.018 1.00 34.22 N ATOM 134 CA GLU A 10 14.829 7.982 -0.297 1.00 54.42 C ATOM 135 C GLU A 10 15.443 6.914 -1.196 1.00 62.45 C ATOM 136 O GLU A 10 15.255 6.928 -2.413 1.00 55.44 O ATOM 137 CB GLU A 10 15.786 9.168 -0.168 1.00 1.44 C ATOM 138 CG GLU A 10 15.083 10.505 -0.007 1.00 71.12 C ATOM 139 CD GLU A 10 14.141 10.811 -1.155 1.00 22.23 C ATOM 140 OE1 GLU A 10 14.613 10.875 -2.309 1.00 10.54 O ATOM 141 OE2 GLU A 10 12.931 10.985 -0.899 1.00 13.13 O ATOM 0 H GLU A 10 15.179 7.693 1.749 1.00 34.22 H new ATOM 0 HA GLU A 10 13.899 8.323 -0.752 1.00 54.42 H new ATOM 0 HB2 GLU A 10 16.439 9.005 0.690 1.00 1.44 H new ATOM 0 HB3 GLU A 10 16.424 9.207 -1.051 1.00 1.44 H new ATOM 0 HG2 GLU A 10 14.523 10.506 0.928 1.00 71.12 H new ATOM 0 HG3 GLU A 10 15.829 11.297 0.067 1.00 71.12 H new ATOM 146 N ASP A 11 16.178 5.989 -0.589 1.00 42.05 N ATOM 147 CA ASP A 11 16.819 4.912 -1.334 1.00 62.31 C ATOM 148 C ASP A 11 15.779 3.974 -1.937 1.00 64.32 C ATOM 149 O ASP A 11 15.868 3.600 -3.108 1.00 53.30 O ATOM 150 CB ASP A 11 17.766 4.127 -0.424 1.00 51.25 C ATOM 151 CG ASP A 11 19.173 4.693 -0.427 1.00 60.24 C ATOM 152 OD1 ASP A 11 19.319 5.920 -0.612 1.00 10.14 O ATOM 153 OD2 ASP A 11 20.127 3.909 -0.243 1.00 54.54 O ATOM 0 H ASP A 11 16.345 5.963 0.417 1.00 42.05 H new ATOM 0 HA ASP A 11 17.394 5.357 -2.146 1.00 62.31 H new ATOM 0 HB2 ASP A 11 17.377 4.135 0.594 1.00 51.25 H new ATOM 0 HB3 ASP A 11 17.795 3.086 -0.746 1.00 51.25 H new ATOM 157 N VAL A 12 14.794 3.593 -1.130 1.00 74.13 N ATOM 158 CA VAL A 12 13.736 2.698 -1.584 1.00 53.32 C ATOM 159 C VAL A 12 12.874 3.362 -2.651 1.00 53.05 C ATOM 160 O VAL A 12 12.260 2.688 -3.478 1.00 12.42 O ATOM 161 CB VAL A 12 12.837 2.254 -0.415 1.00 60.35 C ATOM 162 CG1 VAL A 12 11.756 1.302 -0.904 1.00 61.30 C ATOM 163 CG2 VAL A 12 13.670 1.610 0.682 1.00 74.22 C ATOM 0 H VAL A 12 14.707 3.890 -0.158 1.00 74.13 H new ATOM 0 HA VAL A 12 14.224 1.822 -2.010 1.00 53.32 H new ATOM 0 HB VAL A 12 12.349 3.136 0.001 1.00 60.35 H new ATOM 0 HG11 VAL A 12 11.131 0.999 -0.064 1.00 61.30 H new ATOM 0 HG12 VAL A 12 11.141 1.803 -1.652 1.00 61.30 H new ATOM 0 HG13 VAL A 12 12.220 0.421 -1.347 1.00 61.30 H new ATOM 0 HG21 VAL A 12 13.019 1.302 1.500 1.00 74.22 H new ATOM 0 HG22 VAL A 12 14.187 0.738 0.282 1.00 74.22 H new ATOM 0 HG23 VAL A 12 14.402 2.328 1.052 1.00 74.22 H new ATOM 173 N GLY A 13 12.831 4.692 -2.626 1.00 73.44 N ATOM 174 CA GLY A 13 12.040 5.426 -3.597 1.00 31.22 C ATOM 175 C GLY A 13 12.860 5.880 -4.788 1.00 64.33 C ATOM 176 O GLY A 13 13.890 5.285 -5.104 1.00 14.14 O ATOM 0 H GLY A 13 13.329 5.273 -1.952 1.00 73.44 H new ATOM 0 HA2 GLY A 13 11.220 4.797 -3.943 1.00 31.22 H new ATOM 0 HA3 GLY A 13 11.593 6.295 -3.115 1.00 31.22 H new ATOM 180 N SER A 14 12.400 6.934 -5.453 1.00 42.42 N ATOM 181 CA SER A 14 13.095 7.464 -6.620 1.00 45.33 C ATOM 182 C SER A 14 12.773 8.942 -6.821 1.00 42.14 C ATOM 183 O SER A 14 13.633 9.804 -6.652 1.00 45.32 O ATOM 184 CB SER A 14 12.711 6.672 -7.872 1.00 42.22 C ATOM 185 OG SER A 14 12.601 5.289 -7.587 1.00 14.13 O ATOM 0 H SER A 14 11.549 7.438 -5.204 1.00 42.42 H new ATOM 0 HA SER A 14 14.167 7.364 -6.449 1.00 45.33 H new ATOM 0 HB2 SER A 14 11.764 7.042 -8.264 1.00 42.22 H new ATOM 0 HB3 SER A 14 13.460 6.828 -8.649 1.00 42.22 H new ATOM 0 HG SER A 14 12.353 4.806 -8.403 1.00 14.13 H new ATOM 190 N ASN A 15 11.525 9.225 -7.183 1.00 21.11 N ATOM 191 CA ASN A 15 11.088 10.597 -7.408 1.00 14.32 C ATOM 192 C ASN A 15 9.906 10.946 -6.507 1.00 10.44 C ATOM 193 O ASN A 15 10.016 11.793 -5.620 1.00 50.24 O ATOM 194 CB ASN A 15 10.701 10.799 -8.874 1.00 25.35 C ATOM 195 CG ASN A 15 10.858 12.239 -9.322 1.00 73.23 C ATOM 196 OD1 ASN A 15 11.218 13.111 -8.531 1.00 33.42 O ATOM 197 ND2 ASN A 15 10.585 12.496 -10.595 1.00 43.10 N ATOM 0 H ASN A 15 10.800 8.522 -7.326 1.00 21.11 H new ATOM 0 HA ASN A 15 11.918 11.260 -7.164 1.00 14.32 H new ATOM 0 HB2 ASN A 15 11.319 10.157 -9.502 1.00 25.35 H new ATOM 0 HB3 ASN A 15 9.667 10.487 -9.020 1.00 25.35 H new ATOM 0 HD21 ASN A 15 10.670 13.447 -10.953 1.00 43.10 H new ATOM 0 HD22 ASN A 15 10.290 11.742 -11.216 1.00 43.10 H new ATOM 203 N LYS A 16 8.777 10.286 -6.740 1.00 40.22 N ATOM 204 CA LYS A 16 7.575 10.523 -5.950 1.00 51.22 C ATOM 205 C LYS A 16 6.553 9.412 -6.167 1.00 41.52 C ATOM 206 O LYS A 16 6.358 8.556 -5.305 1.00 43.33 O ATOM 207 CB LYS A 16 6.959 11.876 -6.313 1.00 65.15 C ATOM 208 CG LYS A 16 7.368 13.001 -5.378 1.00 40.25 C ATOM 209 CD LYS A 16 6.332 14.113 -5.358 1.00 11.32 C ATOM 210 CE LYS A 16 6.425 14.984 -6.601 1.00 54.14 C ATOM 211 NZ LYS A 16 5.662 16.254 -6.447 1.00 3.03 N ATOM 0 H LYS A 16 8.669 9.582 -7.470 1.00 40.22 H new ATOM 0 HA LYS A 16 7.858 10.531 -4.898 1.00 51.22 H new ATOM 0 HB2 LYS A 16 7.250 12.137 -7.331 1.00 65.15 H new ATOM 0 HB3 LYS A 16 5.873 11.785 -6.305 1.00 65.15 H new ATOM 0 HG2 LYS A 16 7.501 12.608 -4.370 1.00 40.25 H new ATOM 0 HG3 LYS A 16 8.331 13.405 -5.692 1.00 40.25 H new ATOM 0 HD2 LYS A 16 5.334 13.680 -5.289 1.00 11.32 H new ATOM 0 HD3 LYS A 16 6.474 14.728 -4.470 1.00 11.32 H new ATOM 0 HE2 LYS A 16 7.471 15.211 -6.808 1.00 54.14 H new ATOM 0 HE3 LYS A 16 6.043 14.433 -7.460 1.00 54.14 H new ATOM 0 HZ1 LYS A 16 5.750 16.820 -7.315 1.00 3.03 H new ATOM 0 HZ2 LYS A 16 4.659 16.038 -6.275 1.00 3.03 H new ATOM 0 HZ3 LYS A 16 6.043 16.792 -5.643 1.00 3.03 H new ATOM 221 N GLY A 17 5.903 9.431 -7.328 1.00 53.55 N ATOM 222 CA GLY A 17 4.910 8.420 -7.639 1.00 14.02 C ATOM 223 C GLY A 17 5.469 7.014 -7.554 1.00 61.51 C ATOM 224 O GLY A 17 4.749 6.071 -7.225 1.00 64.30 O ATOM 0 H GLY A 17 6.047 10.129 -8.058 1.00 53.55 H new ATOM 0 HA2 GLY A 17 4.070 8.516 -6.951 1.00 14.02 H new ATOM 0 HA3 GLY A 17 4.521 8.593 -8.643 1.00 14.02 H new ATOM 228 N ALA A 18 6.756 6.871 -7.854 1.00 34.43 N ATOM 229 CA ALA A 18 7.411 5.569 -7.809 1.00 53.35 C ATOM 230 C ALA A 18 7.204 4.896 -6.456 1.00 43.04 C ATOM 231 O ALA A 18 6.810 3.732 -6.385 1.00 2.21 O ATOM 232 CB ALA A 18 8.895 5.716 -8.107 1.00 61.40 C ATOM 0 H ALA A 18 7.366 7.641 -8.131 1.00 34.43 H new ATOM 0 HA ALA A 18 6.959 4.935 -8.572 1.00 53.35 H new ATOM 0 HB1 ALA A 18 9.372 4.737 -8.070 1.00 61.40 H new ATOM 0 HB2 ALA A 18 9.026 6.146 -9.100 1.00 61.40 H new ATOM 0 HB3 ALA A 18 9.352 6.370 -7.365 1.00 61.40 H new ATOM 238 N ILE A 19 7.475 5.636 -5.386 1.00 74.45 N ATOM 239 CA ILE A 19 7.317 5.110 -4.035 1.00 41.22 C ATOM 240 C ILE A 19 5.932 4.505 -3.839 1.00 0.03 C ATOM 241 O ILE A 19 5.801 3.346 -3.443 1.00 73.01 O ATOM 242 CB ILE A 19 7.542 6.204 -2.976 1.00 14.45 C ATOM 243 CG1 ILE A 19 8.935 6.817 -3.132 1.00 12.33 C ATOM 244 CG2 ILE A 19 7.363 5.633 -1.577 1.00 32.32 C ATOM 245 CD1 ILE A 19 8.923 8.327 -3.234 1.00 24.44 C ATOM 0 H ILE A 19 7.805 6.600 -5.428 1.00 74.45 H new ATOM 0 HA ILE A 19 8.071 4.333 -3.909 1.00 41.22 H new ATOM 0 HB ILE A 19 6.801 6.989 -3.124 1.00 14.45 H new ATOM 0 HG12 ILE A 19 9.550 6.523 -2.281 1.00 12.33 H new ATOM 0 HG13 ILE A 19 9.407 6.404 -4.024 1.00 12.33 H new ATOM 0 HG21 ILE A 19 7.525 6.419 -0.840 1.00 32.32 H new ATOM 0 HG22 ILE A 19 6.352 5.240 -1.471 1.00 32.32 H new ATOM 0 HG23 ILE A 19 8.083 4.831 -1.417 1.00 32.32 H new ATOM 0 HD11 ILE A 19 9.944 8.692 -3.343 1.00 24.44 H new ATOM 0 HD12 ILE A 19 8.336 8.628 -4.101 1.00 24.44 H new ATOM 0 HD13 ILE A 19 8.481 8.749 -2.332 1.00 24.44 H new ATOM 256 N ILE A 20 4.901 5.295 -4.119 1.00 70.00 N ATOM 257 CA ILE A 20 3.526 4.836 -3.975 1.00 63.44 C ATOM 258 C ILE A 20 3.292 3.546 -4.756 1.00 14.51 C ATOM 259 O ILE A 20 2.811 2.555 -4.207 1.00 1.00 O ATOM 260 CB ILE A 20 2.523 5.901 -4.457 1.00 74.10 C ATOM 261 CG1 ILE A 20 2.705 7.198 -3.664 1.00 61.32 C ATOM 262 CG2 ILE A 20 1.098 5.387 -4.320 1.00 44.33 C ATOM 263 CD1 ILE A 20 3.383 8.298 -4.452 1.00 62.42 C ATOM 0 H ILE A 20 4.992 6.256 -4.447 1.00 70.00 H new ATOM 0 HA ILE A 20 3.366 4.651 -2.913 1.00 63.44 H new ATOM 0 HB ILE A 20 2.714 6.109 -5.510 1.00 74.10 H new ATOM 0 HG12 ILE A 20 1.729 7.550 -3.330 1.00 61.32 H new ATOM 0 HG13 ILE A 20 3.292 6.988 -2.770 1.00 61.32 H new ATOM 0 HG21 ILE A 20 0.401 6.151 -4.665 1.00 44.33 H new ATOM 0 HG22 ILE A 20 0.976 4.487 -4.922 1.00 44.33 H new ATOM 0 HG23 ILE A 20 0.894 5.155 -3.275 1.00 44.33 H new ATOM 0 HD11 ILE A 20 3.479 9.187 -3.828 1.00 62.42 H new ATOM 0 HD12 ILE A 20 4.373 7.965 -4.764 1.00 62.42 H new ATOM 0 HD13 ILE A 20 2.786 8.536 -5.333 1.00 62.42 H new ATOM 274 N GLY A 21 3.639 3.566 -6.039 1.00 62.10 N ATOM 275 CA GLY A 21 3.461 2.392 -6.874 1.00 33.05 C ATOM 276 C GLY A 21 4.230 1.192 -6.356 1.00 43.44 C ATOM 277 O GLY A 21 3.761 0.057 -6.452 1.00 10.20 O ATOM 0 H GLY A 21 4.040 4.374 -6.515 1.00 62.10 H new ATOM 0 HA2 GLY A 21 2.401 2.145 -6.928 1.00 33.05 H new ATOM 0 HA3 GLY A 21 3.787 2.619 -7.889 1.00 33.05 H new ATOM 281 N LEU A 22 5.414 1.441 -5.809 1.00 2.31 N ATOM 282 CA LEU A 22 6.251 0.371 -5.277 1.00 62.31 C ATOM 283 C LEU A 22 5.559 -0.334 -4.114 1.00 42.45 C ATOM 284 O LEU A 22 5.405 -1.554 -4.119 1.00 71.42 O ATOM 285 CB LEU A 22 7.599 0.931 -4.819 1.00 31.12 C ATOM 286 CG LEU A 22 8.773 -0.049 -4.837 1.00 3.50 C ATOM 287 CD1 LEU A 22 10.094 0.701 -4.754 1.00 41.31 C ATOM 288 CD2 LEU A 22 8.652 -1.047 -3.696 1.00 70.40 C ATOM 0 H LEU A 22 5.817 2.374 -5.722 1.00 2.31 H new ATOM 0 HA LEU A 22 6.418 -0.356 -6.072 1.00 62.31 H new ATOM 0 HB2 LEU A 22 7.851 1.781 -5.453 1.00 31.12 H new ATOM 0 HB3 LEU A 22 7.486 1.313 -3.804 1.00 31.12 H new ATOM 0 HG LEU A 22 8.749 -0.599 -5.778 1.00 3.50 H new ATOM 0 HD11 LEU A 22 10.919 -0.012 -4.768 1.00 41.31 H new ATOM 0 HD12 LEU A 22 10.183 1.376 -5.605 1.00 41.31 H new ATOM 0 HD13 LEU A 22 10.128 1.277 -3.829 1.00 41.31 H new ATOM 0 HD21 LEU A 22 9.496 -1.736 -3.725 1.00 70.40 H new ATOM 0 HD22 LEU A 22 8.651 -0.514 -2.745 1.00 70.40 H new ATOM 0 HD23 LEU A 22 7.722 -1.607 -3.799 1.00 70.40 H new ATOM 299 N MET A 23 5.143 0.445 -3.121 1.00 74.41 N ATOM 300 CA MET A 23 4.464 -0.105 -1.953 1.00 3.12 C ATOM 301 C MET A 23 3.100 -0.672 -2.334 1.00 53.34 C ATOM 302 O MET A 23 2.795 -1.829 -2.047 1.00 50.13 O ATOM 303 CB MET A 23 4.301 0.971 -0.877 1.00 63.25 C ATOM 304 CG MET A 23 5.517 1.120 0.022 1.00 54.25 C ATOM 305 SD MET A 23 5.249 2.297 1.361 1.00 13.11 S ATOM 306 CE MET A 23 5.611 1.276 2.787 1.00 3.15 C ATOM 0 H MET A 23 5.264 1.458 -3.101 1.00 74.41 H new ATOM 0 HA MET A 23 5.076 -0.915 -1.556 1.00 3.12 H new ATOM 0 HB2 MET A 23 4.096 1.927 -1.359 1.00 63.25 H new ATOM 0 HB3 MET A 23 3.433 0.731 -0.263 1.00 63.25 H new ATOM 0 HG2 MET A 23 5.774 0.148 0.443 1.00 54.25 H new ATOM 0 HG3 MET A 23 6.369 1.443 -0.576 1.00 54.25 H new ATOM 0 HE1 MET A 23 5.489 1.865 3.696 1.00 3.15 H new ATOM 0 HE2 MET A 23 4.928 0.427 2.810 1.00 3.15 H new ATOM 0 HE3 MET A 23 6.637 0.914 2.724 1.00 3.15 H new ATOM 314 N VAL A 24 2.281 0.153 -2.981 1.00 2.21 N ATOM 315 CA VAL A 24 0.950 -0.266 -3.402 1.00 71.21 C ATOM 316 C VAL A 24 1.018 -1.509 -4.282 1.00 52.13 C ATOM 317 O VAL A 24 0.119 -2.349 -4.259 1.00 51.43 O ATOM 318 CB VAL A 24 0.225 0.855 -4.169 1.00 64.42 C ATOM 319 CG1 VAL A 24 -1.141 0.382 -4.642 1.00 63.23 C ATOM 320 CG2 VAL A 24 0.098 2.098 -3.302 1.00 21.20 C ATOM 0 H VAL A 24 2.517 1.115 -3.224 1.00 2.21 H new ATOM 0 HA VAL A 24 0.389 -0.497 -2.496 1.00 71.21 H new ATOM 0 HB VAL A 24 0.817 1.112 -5.047 1.00 64.42 H new ATOM 0 HG11 VAL A 24 -1.638 1.188 -5.182 1.00 63.23 H new ATOM 0 HG12 VAL A 24 -1.020 -0.477 -5.302 1.00 63.23 H new ATOM 0 HG13 VAL A 24 -1.745 0.095 -3.781 1.00 63.23 H new ATOM 0 HG21 VAL A 24 -0.417 2.880 -3.860 1.00 21.20 H new ATOM 0 HG22 VAL A 24 -0.471 1.859 -2.404 1.00 21.20 H new ATOM 0 HG23 VAL A 24 1.091 2.448 -3.020 1.00 21.20 H new ATOM 330 N GLY A 25 2.091 -1.621 -5.059 1.00 51.50 N ATOM 331 CA GLY A 25 2.257 -2.764 -5.936 1.00 13.22 C ATOM 332 C GLY A 25 2.592 -4.033 -5.177 1.00 72.15 C ATOM 333 O GLY A 25 2.004 -5.086 -5.424 1.00 55.50 O ATOM 0 H GLY A 25 2.849 -0.939 -5.096 1.00 51.50 H new ATOM 0 HA2 GLY A 25 1.341 -2.917 -6.506 1.00 13.22 H new ATOM 0 HA3 GLY A 25 3.049 -2.554 -6.655 1.00 13.22 H new ATOM 337 N GLY A 26 3.542 -3.935 -4.252 1.00 70.14 N ATOM 338 CA GLY A 26 3.939 -5.091 -3.470 1.00 73.45 C ATOM 339 C GLY A 26 2.806 -5.634 -2.621 1.00 64.24 C ATOM 340 O GLY A 26 2.645 -6.848 -2.493 1.00 70.45 O ATOM 0 H GLY A 26 4.044 -3.075 -4.030 1.00 70.14 H new ATOM 0 HA2 GLY A 26 4.295 -5.874 -4.140 1.00 73.45 H new ATOM 0 HA3 GLY A 26 4.775 -4.820 -2.825 1.00 73.45 H new ATOM 344 N VAL A 27 2.020 -4.733 -2.040 1.00 23.35 N ATOM 345 CA VAL A 27 0.898 -5.129 -1.199 1.00 75.44 C ATOM 346 C VAL A 27 -0.226 -5.735 -2.031 1.00 73.52 C ATOM 347 O VAL A 27 -0.680 -6.848 -1.765 1.00 33.21 O ATOM 348 CB VAL A 27 0.343 -3.933 -0.403 1.00 10.32 C ATOM 349 CG1 VAL A 27 -0.676 -4.401 0.625 1.00 43.52 C ATOM 350 CG2 VAL A 27 1.476 -3.169 0.268 1.00 64.21 C ATOM 0 H VAL A 27 2.140 -3.725 -2.137 1.00 23.35 H new ATOM 0 HA VAL A 27 1.275 -5.877 -0.502 1.00 75.44 H new ATOM 0 HB VAL A 27 -0.160 -3.259 -1.097 1.00 10.32 H new ATOM 0 HG11 VAL A 27 -1.057 -3.542 1.177 1.00 43.52 H new ATOM 0 HG12 VAL A 27 -1.501 -4.901 0.118 1.00 43.52 H new ATOM 0 HG13 VAL A 27 -0.201 -5.096 1.318 1.00 43.52 H new ATOM 0 HG21 VAL A 27 1.067 -2.327 0.826 1.00 64.21 H new ATOM 0 HG22 VAL A 27 2.008 -3.832 0.950 1.00 64.21 H new ATOM 0 HG23 VAL A 27 2.166 -2.800 -0.491 1.00 64.21 H new ATOM 360 N VAL A 28 -0.672 -4.996 -3.042 1.00 12.43 N ATOM 361 CA VAL A 28 -1.742 -5.461 -3.916 1.00 53.51 C ATOM 362 C VAL A 28 -1.387 -6.797 -4.558 1.00 11.24 C ATOM 363 O VAL A 28 -2.182 -7.737 -4.540 1.00 1.11 O ATOM 364 CB VAL A 28 -2.047 -4.436 -5.024 1.00 42.24 C ATOM 365 CG1 VAL A 28 -2.992 -5.031 -6.057 1.00 53.13 C ATOM 366 CG2 VAL A 28 -2.627 -3.163 -4.428 1.00 32.10 C ATOM 0 H VAL A 28 -0.308 -4.072 -3.276 1.00 12.43 H new ATOM 0 HA VAL A 28 -2.628 -5.585 -3.293 1.00 53.51 H new ATOM 0 HB VAL A 28 -1.113 -4.181 -5.526 1.00 42.24 H new ATOM 0 HG11 VAL A 28 -3.196 -4.292 -6.832 1.00 53.13 H new ATOM 0 HG12 VAL A 28 -2.532 -5.911 -6.507 1.00 53.13 H new ATOM 0 HG13 VAL A 28 -3.926 -5.317 -5.574 1.00 53.13 H new ATOM 0 HG21 VAL A 28 -2.836 -2.450 -5.226 1.00 32.10 H new ATOM 0 HG22 VAL A 28 -3.551 -3.397 -3.899 1.00 32.10 H new ATOM 0 HG23 VAL A 28 -1.910 -2.728 -3.732 1.00 32.10 H new ATOM 376 N ILE A 29 -0.187 -6.874 -5.124 1.00 54.22 N ATOM 377 CA ILE A 29 0.274 -8.096 -5.770 1.00 5.24 C ATOM 378 C ILE A 29 0.359 -9.248 -4.774 1.00 1.31 C ATOM 379 O ILE A 29 -0.243 -10.302 -4.976 1.00 12.42 O ATOM 380 CB ILE A 29 1.654 -7.899 -6.427 1.00 53.25 C ATOM 381 CG1 ILE A 29 1.548 -6.925 -7.602 1.00 4.40 C ATOM 382 CG2 ILE A 29 2.217 -9.235 -6.888 1.00 71.24 C ATOM 383 CD1 ILE A 29 2.890 -6.507 -8.164 1.00 32.34 C ATOM 0 H ILE A 29 0.483 -6.105 -5.148 1.00 54.22 H new ATOM 0 HA ILE A 29 -0.457 -8.339 -6.541 1.00 5.24 H new ATOM 0 HB ILE A 29 2.335 -7.476 -5.689 1.00 53.25 H new ATOM 0 HG12 ILE A 29 0.959 -7.387 -8.394 1.00 4.40 H new ATOM 0 HG13 ILE A 29 1.006 -6.036 -7.279 1.00 4.40 H new ATOM 0 HG21 ILE A 29 3.192 -9.079 -7.350 1.00 71.24 H new ATOM 0 HG22 ILE A 29 2.324 -9.900 -6.031 1.00 71.24 H new ATOM 0 HG23 ILE A 29 1.539 -9.684 -7.614 1.00 71.24 H new ATOM 0 HD11 ILE A 29 2.738 -5.817 -8.994 1.00 32.34 H new ATOM 0 HD12 ILE A 29 3.473 -6.016 -7.385 1.00 32.34 H new ATOM 0 HD13 ILE A 29 3.426 -7.387 -8.518 1.00 32.34 H new ATOM 394 N ALA A 30 1.108 -9.037 -3.697 1.00 13.22 N ATOM 395 CA ALA A 30 1.269 -10.055 -2.666 1.00 74.04 C ATOM 396 C ALA A 30 -0.085 -10.532 -2.151 1.00 55.13 C ATOM 397 O ALA A 30 -0.360 -11.732 -2.114 1.00 3.22 O ATOM 398 CB ALA A 30 2.111 -9.517 -1.519 1.00 32.43 C ATOM 0 H ALA A 30 1.613 -8.170 -3.516 1.00 13.22 H new ATOM 0 HA ALA A 30 1.782 -10.908 -3.110 1.00 74.04 H new ATOM 0 HB1 ALA A 30 2.223 -10.288 -0.757 1.00 32.43 H new ATOM 0 HB2 ALA A 30 3.094 -9.231 -1.892 1.00 32.43 H new ATOM 0 HB3 ALA A 30 1.620 -8.646 -1.085 1.00 32.43 H new ATOM 404 N THR A 31 -0.930 -9.585 -1.753 1.00 64.32 N ATOM 405 CA THR A 31 -2.254 -9.909 -1.238 1.00 63.12 C ATOM 406 C THR A 31 -3.014 -10.810 -2.205 1.00 52.51 C ATOM 407 O THR A 31 -3.506 -11.871 -1.824 1.00 72.41 O ATOM 408 CB THR A 31 -3.084 -8.636 -0.980 1.00 25.14 C ATOM 409 OG1 THR A 31 -3.069 -7.798 -2.142 1.00 12.13 O ATOM 410 CG2 THR A 31 -2.538 -7.868 0.213 1.00 22.15 C ATOM 0 H THR A 31 -0.720 -8.587 -1.778 1.00 64.32 H new ATOM 0 HA THR A 31 -2.106 -10.435 -0.295 1.00 63.12 H new ATOM 0 HB THR A 31 -4.109 -8.934 -0.761 1.00 25.14 H new ATOM 0 HG1 THR A 31 -2.419 -7.075 -2.016 1.00 12.13 H new ATOM 0 HG21 THR A 31 -3.139 -6.974 0.376 1.00 22.15 H new ATOM 0 HG22 THR A 31 -2.578 -8.499 1.101 1.00 22.15 H new ATOM 0 HG23 THR A 31 -1.505 -7.580 0.018 1.00 22.15 H new ATOM 418 N VAL A 32 -3.107 -10.379 -3.459 1.00 45.10 N ATOM 419 CA VAL A 32 -3.807 -11.148 -4.482 1.00 23.25 C ATOM 420 C VAL A 32 -3.280 -12.577 -4.552 1.00 4.35 C ATOM 421 O VAL A 32 -4.051 -13.536 -4.521 1.00 51.30 O ATOM 422 CB VAL A 32 -3.668 -10.494 -5.870 1.00 10.31 C ATOM 423 CG1 VAL A 32 -4.284 -11.378 -6.942 1.00 32.23 C ATOM 424 CG2 VAL A 32 -4.306 -9.113 -5.873 1.00 50.23 C ATOM 0 H VAL A 32 -2.707 -9.502 -3.791 1.00 45.10 H new ATOM 0 HA VAL A 32 -4.860 -11.165 -4.200 1.00 23.25 H new ATOM 0 HB VAL A 32 -2.607 -10.380 -6.094 1.00 10.31 H new ATOM 0 HG11 VAL A 32 -4.176 -10.899 -7.915 1.00 32.23 H new ATOM 0 HG12 VAL A 32 -3.777 -12.343 -6.954 1.00 32.23 H new ATOM 0 HG13 VAL A 32 -5.342 -11.527 -6.727 1.00 32.23 H new ATOM 0 HG21 VAL A 32 -4.199 -8.665 -6.861 1.00 50.23 H new ATOM 0 HG22 VAL A 32 -5.364 -9.201 -5.627 1.00 50.23 H new ATOM 0 HG23 VAL A 32 -3.812 -8.483 -5.133 1.00 50.23 H new ATOM 434 N ILE A 33 -1.961 -12.712 -4.645 1.00 1.25 N ATOM 435 CA ILE A 33 -1.331 -14.024 -4.716 1.00 24.41 C ATOM 436 C ILE A 33 -1.674 -14.867 -3.492 1.00 42.20 C ATOM 437 O ILE A 33 -1.827 -16.085 -3.586 1.00 54.34 O ATOM 438 CB ILE A 33 0.201 -13.908 -4.833 1.00 73.11 C ATOM 439 CG1 ILE A 33 0.583 -13.186 -6.127 1.00 71.54 C ATOM 440 CG2 ILE A 33 0.842 -15.286 -4.780 1.00 10.34 C ATOM 441 CD1 ILE A 33 0.209 -13.951 -7.378 1.00 72.24 C ATOM 0 H ILE A 33 -1.308 -11.929 -4.673 1.00 1.25 H new ATOM 0 HA ILE A 33 -1.720 -14.512 -5.610 1.00 24.41 H new ATOM 0 HB ILE A 33 0.571 -13.324 -3.991 1.00 73.11 H new ATOM 0 HG12 ILE A 33 0.096 -12.211 -6.147 1.00 71.54 H new ATOM 0 HG13 ILE A 33 1.658 -13.005 -6.129 1.00 71.54 H new ATOM 0 HG21 ILE A 33 1.924 -15.187 -4.864 1.00 10.34 H new ATOM 0 HG22 ILE A 33 0.594 -15.767 -3.834 1.00 10.34 H new ATOM 0 HG23 ILE A 33 0.468 -15.893 -5.604 1.00 10.34 H new ATOM 0 HD11 ILE A 33 0.509 -13.380 -8.257 1.00 72.24 H new ATOM 0 HD12 ILE A 33 0.717 -14.915 -7.380 1.00 72.24 H new ATOM 0 HD13 ILE A 33 -0.869 -14.109 -7.399 1.00 72.24 H new ATOM 452 N VAL A 34 -1.794 -14.209 -2.343 1.00 25.12 N ATOM 453 CA VAL A 34 -2.121 -14.897 -1.099 1.00 42.02 C ATOM 454 C VAL A 34 -3.530 -15.479 -1.148 1.00 45.43 C ATOM 455 O VAL A 34 -3.736 -16.657 -0.858 1.00 25.44 O ATOM 456 CB VAL A 34 -2.010 -13.950 0.110 1.00 33.34 C ATOM 457 CG1 VAL A 34 -2.427 -14.665 1.388 1.00 65.12 C ATOM 458 CG2 VAL A 34 -0.594 -13.406 0.232 1.00 74.23 C ATOM 0 H VAL A 34 -1.670 -13.201 -2.248 1.00 25.12 H new ATOM 0 HA VAL A 34 -1.400 -15.707 -0.984 1.00 42.02 H new ATOM 0 HB VAL A 34 -2.686 -13.109 -0.045 1.00 33.34 H new ATOM 0 HG11 VAL A 34 -2.342 -13.981 2.232 1.00 65.12 H new ATOM 0 HG12 VAL A 34 -3.460 -15.002 1.296 1.00 65.12 H new ATOM 0 HG13 VAL A 34 -1.778 -15.525 1.552 1.00 65.12 H new ATOM 0 HG21 VAL A 34 -0.533 -12.739 1.092 1.00 74.23 H new ATOM 0 HG22 VAL A 34 0.103 -14.233 0.365 1.00 74.23 H new ATOM 0 HG23 VAL A 34 -0.336 -12.856 -0.673 1.00 74.23 H new ATOM 468 N ILE A 35 -4.496 -14.644 -1.518 1.00 72.40 N ATOM 469 CA ILE A 35 -5.884 -15.077 -1.606 1.00 74.23 C ATOM 470 C ILE A 35 -6.047 -16.205 -2.620 1.00 4.42 C ATOM 471 O ILE A 35 -6.773 -17.170 -2.382 1.00 12.51 O ATOM 472 CB ILE A 35 -6.814 -13.912 -1.998 1.00 25.34 C ATOM 473 CG1 ILE A 35 -6.709 -12.781 -0.974 1.00 34.10 C ATOM 474 CG2 ILE A 35 -8.250 -14.398 -2.116 1.00 53.23 C ATOM 475 CD1 ILE A 35 -7.253 -11.461 -1.474 1.00 35.32 C ATOM 0 H ILE A 35 -4.342 -13.665 -1.761 1.00 72.40 H new ATOM 0 HA ILE A 35 -6.164 -15.438 -0.616 1.00 74.23 H new ATOM 0 HB ILE A 35 -6.502 -13.527 -2.969 1.00 25.34 H new ATOM 0 HG12 ILE A 35 -7.248 -13.068 -0.071 1.00 34.10 H new ATOM 0 HG13 ILE A 35 -5.664 -12.651 -0.694 1.00 34.10 H new ATOM 0 HG21 ILE A 35 -8.895 -13.564 -2.393 1.00 53.23 H new ATOM 0 HG22 ILE A 35 -8.310 -15.173 -2.880 1.00 53.23 H new ATOM 0 HG23 ILE A 35 -8.576 -14.806 -1.159 1.00 53.23 H new ATOM 0 HD11 ILE A 35 -7.146 -10.705 -0.696 1.00 35.32 H new ATOM 0 HD12 ILE A 35 -6.698 -11.151 -2.360 1.00 35.32 H new ATOM 0 HD13 ILE A 35 -8.307 -11.574 -1.727 1.00 35.32 H new ATOM 486 N THR A 36 -5.361 -16.078 -3.752 1.00 53.42 N ATOM 487 CA THR A 36 -5.428 -17.085 -4.803 1.00 61.21 C ATOM 488 C THR A 36 -4.880 -18.423 -4.317 1.00 41.43 C ATOM 489 O THR A 36 -5.527 -19.460 -4.465 1.00 34.34 O ATOM 490 CB THR A 36 -4.642 -16.647 -6.053 1.00 74.04 C ATOM 491 OG1 THR A 36 -3.322 -16.235 -5.683 1.00 24.13 O ATOM 492 CG2 THR A 36 -5.353 -15.506 -6.765 1.00 41.33 C ATOM 0 H THR A 36 -4.753 -15.287 -3.964 1.00 53.42 H new ATOM 0 HA THR A 36 -6.480 -17.198 -5.065 1.00 61.21 H new ATOM 0 HB THR A 36 -4.579 -17.497 -6.732 1.00 74.04 H new ATOM 0 HG1 THR A 36 -3.265 -16.155 -4.708 1.00 24.13 H new ATOM 0 HG21 THR A 36 -4.780 -15.213 -7.645 1.00 41.33 H new ATOM 0 HG22 THR A 36 -6.347 -15.831 -7.071 1.00 41.33 H new ATOM 0 HG23 THR A 36 -5.442 -14.655 -6.090 1.00 41.33 H new ATOM 500 N LEU A 37 -3.686 -18.392 -3.736 1.00 62.52 N ATOM 501 CA LEU A 37 -3.052 -19.603 -3.227 1.00 71.01 C ATOM 502 C LEU A 37 -3.935 -20.283 -2.185 1.00 23.04 C ATOM 503 O LEU A 37 -4.181 -21.487 -2.256 1.00 11.01 O ATOM 504 CB LEU A 37 -1.688 -19.270 -2.618 1.00 75.40 C ATOM 505 CG LEU A 37 -0.919 -20.445 -2.012 1.00 63.24 C ATOM 506 CD1 LEU A 37 -0.856 -21.605 -2.994 1.00 34.54 C ATOM 507 CD2 LEU A 37 0.482 -20.012 -1.605 1.00 72.21 C ATOM 0 H LEU A 37 -3.138 -17.542 -3.606 1.00 62.52 H new ATOM 0 HA LEU A 37 -2.913 -20.290 -4.062 1.00 71.01 H new ATOM 0 HB2 LEU A 37 -1.068 -18.816 -3.391 1.00 75.40 H new ATOM 0 HB3 LEU A 37 -1.832 -18.518 -1.843 1.00 75.40 H new ATOM 0 HG LEU A 37 -1.448 -20.779 -1.120 1.00 63.24 H new ATOM 0 HD11 LEU A 37 -0.305 -22.432 -2.546 1.00 34.54 H new ATOM 0 HD12 LEU A 37 -1.867 -21.932 -3.236 1.00 34.54 H new ATOM 0 HD13 LEU A 37 -0.350 -21.284 -3.905 1.00 34.54 H new ATOM 0 HD21 LEU A 37 1.015 -20.861 -1.176 1.00 72.21 H new ATOM 0 HD22 LEU A 37 1.020 -19.651 -2.481 1.00 72.21 H new ATOM 0 HD23 LEU A 37 0.416 -19.214 -0.866 1.00 72.21 H new ATOM 518 N VAL A 38 -4.410 -19.503 -1.219 1.00 2.13 N ATOM 519 CA VAL A 38 -5.267 -20.029 -0.164 1.00 31.40 C ATOM 520 C VAL A 38 -6.484 -20.737 -0.748 1.00 72.11 C ATOM 521 O VAL A 38 -6.762 -21.891 -0.418 1.00 50.21 O ATOM 522 CB VAL A 38 -5.743 -18.912 0.783 1.00 2.35 C ATOM 523 CG1 VAL A 38 -6.687 -19.469 1.837 1.00 20.12 C ATOM 524 CG2 VAL A 38 -4.552 -18.222 1.433 1.00 72.12 C ATOM 0 H VAL A 38 -4.215 -18.504 -1.146 1.00 2.13 H new ATOM 0 HA VAL A 38 -4.670 -20.744 0.402 1.00 31.40 H new ATOM 0 HB VAL A 38 -6.289 -18.172 0.197 1.00 2.35 H new ATOM 0 HG11 VAL A 38 -7.012 -18.664 2.496 1.00 20.12 H new ATOM 0 HG12 VAL A 38 -7.556 -19.912 1.350 1.00 20.12 H new ATOM 0 HG13 VAL A 38 -6.171 -20.231 2.422 1.00 20.12 H new ATOM 0 HG21 VAL A 38 -4.906 -17.435 2.099 1.00 72.12 H new ATOM 0 HG22 VAL A 38 -3.977 -18.950 2.005 1.00 72.12 H new ATOM 0 HG23 VAL A 38 -3.918 -17.786 0.661 1.00 72.12 H new ATOM 534 N MET A 39 -7.208 -20.039 -1.617 1.00 30.41 N ATOM 535 CA MET A 39 -8.395 -20.603 -2.249 1.00 50.54 C ATOM 536 C MET A 39 -8.026 -21.773 -3.155 1.00 52.14 C ATOM 537 O MET A 39 -8.824 -22.689 -3.360 1.00 50.31 O ATOM 538 CB MET A 39 -9.128 -19.529 -3.057 1.00 13.22 C ATOM 539 CG MET A 39 -8.391 -19.109 -4.318 1.00 73.11 C ATOM 540 SD MET A 39 -9.418 -18.124 -5.426 1.00 43.01 S ATOM 541 CE MET A 39 -10.046 -19.392 -6.524 1.00 22.15 C ATOM 0 H MET A 39 -6.994 -19.083 -1.899 1.00 30.41 H new ATOM 0 HA MET A 39 -9.054 -20.970 -1.462 1.00 50.54 H new ATOM 0 HB2 MET A 39 -10.115 -19.902 -3.330 1.00 13.22 H new ATOM 0 HB3 MET A 39 -9.281 -18.653 -2.427 1.00 13.22 H new ATOM 0 HG2 MET A 39 -7.506 -18.535 -4.043 1.00 73.11 H new ATOM 0 HG3 MET A 39 -8.044 -19.998 -4.845 1.00 73.11 H new ATOM 0 HE1 MET A 39 -10.700 -18.938 -7.268 1.00 22.15 H new ATOM 0 HE2 MET A 39 -9.213 -19.885 -7.025 1.00 22.15 H new ATOM 0 HE3 MET A 39 -10.608 -20.127 -5.948 1.00 22.15 H new ATOM 549 N LEU A 40 -6.813 -21.736 -3.696 1.00 60.20 N ATOM 550 CA LEU A 40 -6.338 -22.794 -4.582 1.00 13.20 C ATOM 551 C LEU A 40 -6.536 -24.166 -3.945 1.00 21.22 C ATOM 552 O LEU A 40 -7.072 -25.081 -4.571 1.00 22.43 O ATOM 553 CB LEU A 40 -4.860 -22.582 -4.915 1.00 71.02 C ATOM 554 CG LEU A 40 -4.368 -23.219 -6.215 1.00 1.24 C ATOM 555 CD1 LEU A 40 -4.447 -24.735 -6.129 1.00 71.32 C ATOM 556 CD2 LEU A 40 -5.174 -22.706 -7.399 1.00 24.32 C ATOM 0 H LEU A 40 -6.141 -20.986 -3.537 1.00 60.20 H new ATOM 0 HA LEU A 40 -6.921 -22.753 -5.502 1.00 13.20 H new ATOM 0 HB2 LEU A 40 -4.669 -21.510 -4.964 1.00 71.02 H new ATOM 0 HB3 LEU A 40 -4.263 -22.975 -4.092 1.00 71.02 H new ATOM 0 HG LEU A 40 -3.325 -22.938 -6.363 1.00 1.24 H new ATOM 0 HD11 LEU A 40 -4.093 -25.171 -7.063 1.00 71.32 H new ATOM 0 HD12 LEU A 40 -3.825 -25.086 -5.306 1.00 71.32 H new ATOM 0 HD13 LEU A 40 -5.480 -25.036 -5.957 1.00 71.32 H new ATOM 0 HD21 LEU A 40 -4.810 -23.170 -8.316 1.00 24.32 H new ATOM 0 HD22 LEU A 40 -6.226 -22.956 -7.259 1.00 24.32 H new ATOM 0 HD23 LEU A 40 -5.065 -21.624 -7.472 1.00 24.32 H new ATOM 567 N LYS A 41 -6.104 -24.301 -2.696 1.00 22.15 N ATOM 568 CA LYS A 41 -6.235 -25.561 -1.972 1.00 42.51 C ATOM 569 C LYS A 41 -7.668 -25.764 -1.491 1.00 40.12 C ATOM 570 O LYS A 41 -8.170 -26.887 -1.460 1.00 62.41 O ATOM 571 CB LYS A 41 -5.276 -25.589 -0.779 1.00 60.14 C ATOM 572 CG LYS A 41 -5.430 -24.401 0.153 1.00 74.23 C ATOM 573 CD LYS A 41 -4.580 -24.559 1.403 1.00 71.44 C ATOM 574 CE LYS A 41 -3.100 -24.393 1.095 1.00 51.13 C ATOM 575 NZ LYS A 41 -2.706 -22.959 1.022 1.00 65.52 N ATOM 0 H LYS A 41 -5.660 -23.553 -2.163 1.00 22.15 H new ATOM 0 HA LYS A 41 -5.980 -26.372 -2.654 1.00 42.51 H new ATOM 0 HB2 LYS A 41 -5.439 -26.507 -0.214 1.00 60.14 H new ATOM 0 HB3 LYS A 41 -4.251 -25.620 -1.148 1.00 60.14 H new ATOM 0 HG2 LYS A 41 -5.144 -23.488 -0.369 1.00 74.23 H new ATOM 0 HG3 LYS A 41 -6.477 -24.292 0.435 1.00 74.23 H new ATOM 0 HD2 LYS A 41 -4.883 -23.821 2.146 1.00 71.44 H new ATOM 0 HD3 LYS A 41 -4.754 -25.542 1.841 1.00 71.44 H new ATOM 0 HE2 LYS A 41 -2.511 -24.893 1.864 1.00 51.13 H new ATOM 0 HE3 LYS A 41 -2.869 -24.882 0.148 1.00 51.13 H new ATOM 0 HZ1 LYS A 41 -1.690 -22.888 0.810 1.00 65.52 H new ATOM 0 HZ2 LYS A 41 -3.250 -22.487 0.271 1.00 65.52 H new ATOM 0 HZ3 LYS A 41 -2.903 -22.498 1.933 1.00 65.52 H new ATOM 585 N LYS A 42 -8.323 -24.670 -1.118 1.00 10.11 N ATOM 586 CA LYS A 42 -9.699 -24.727 -0.640 1.00 42.44 C ATOM 587 C LYS A 42 -10.270 -23.324 -0.456 1.00 1.40 C ATOM 588 O LYS A 42 -9.645 -22.465 0.167 1.00 1.21 O ATOM 589 CB LYS A 42 -9.772 -25.496 0.680 1.00 61.30 C ATOM 590 CG LYS A 42 -9.075 -24.793 1.833 1.00 71.43 C ATOM 591 CD LYS A 42 -8.573 -25.786 2.868 1.00 14.51 C ATOM 592 CE LYS A 42 -9.693 -26.246 3.789 1.00 41.25 C ATOM 593 NZ LYS A 42 -9.190 -27.129 4.876 1.00 35.11 N ATOM 0 H LYS A 42 -7.922 -23.732 -1.138 1.00 10.11 H new ATOM 0 HA LYS A 42 -10.295 -25.248 -1.389 1.00 42.44 H new ATOM 0 HB2 LYS A 42 -10.818 -25.654 0.941 1.00 61.30 H new ATOM 0 HB3 LYS A 42 -9.325 -26.481 0.542 1.00 61.30 H new ATOM 0 HG2 LYS A 42 -8.238 -24.209 1.452 1.00 71.43 H new ATOM 0 HG3 LYS A 42 -9.765 -24.092 2.304 1.00 71.43 H new ATOM 0 HD2 LYS A 42 -8.137 -26.649 2.364 1.00 14.51 H new ATOM 0 HD3 LYS A 42 -7.780 -25.328 3.459 1.00 14.51 H new ATOM 0 HE2 LYS A 42 -10.184 -25.376 4.226 1.00 41.25 H new ATOM 0 HE3 LYS A 42 -10.446 -26.779 3.208 1.00 41.25 H new ATOM 0 HZ1 LYS A 42 -9.984 -27.421 5.481 1.00 35.11 H new ATOM 0 HZ2 LYS A 42 -8.744 -27.971 4.460 1.00 35.11 H new ATOM 0 HZ3 LYS A 42 -8.491 -26.613 5.447 1.00 35.11 H new ATOM 603 N LYS A 43 -11.461 -23.098 -0.999 1.00 73.33 N ATOM 604 CA LYS A 43 -12.118 -21.800 -0.893 1.00 33.44 C ATOM 605 C LYS A 43 -13.396 -21.905 -0.066 1.00 43.10 C ATOM 606 O LYS A 43 -14.318 -22.641 -0.420 1.00 2.15 O ATOM 607 CB LYS A 43 -12.441 -21.253 -2.284 1.00 63.13 C ATOM 608 CG LYS A 43 -12.571 -19.741 -2.328 1.00 1.43 C ATOM 609 CD LYS A 43 -13.068 -19.262 -3.681 1.00 63.43 C ATOM 610 CE LYS A 43 -12.908 -17.758 -3.834 1.00 51.13 C ATOM 611 NZ LYS A 43 -13.567 -17.014 -2.725 1.00 3.15 N ATOM 0 H LYS A 43 -11.992 -23.798 -1.518 1.00 73.33 H new ATOM 0 HA LYS A 43 -11.435 -21.114 -0.391 1.00 33.44 H new ATOM 0 HB2 LYS A 43 -11.659 -21.562 -2.977 1.00 63.13 H new ATOM 0 HB3 LYS A 43 -13.372 -21.700 -2.634 1.00 63.13 H new ATOM 0 HG2 LYS A 43 -13.259 -19.412 -1.549 1.00 1.43 H new ATOM 0 HG3 LYS A 43 -11.604 -19.286 -2.113 1.00 1.43 H new ATOM 0 HD2 LYS A 43 -12.517 -19.770 -4.473 1.00 63.43 H new ATOM 0 HD3 LYS A 43 -14.118 -19.531 -3.800 1.00 63.43 H new ATOM 0 HE2 LYS A 43 -11.848 -17.506 -3.860 1.00 51.13 H new ATOM 0 HE3 LYS A 43 -13.334 -17.443 -4.786 1.00 51.13 H new ATOM 0 HZ1 LYS A 43 -13.599 -16.001 -2.958 1.00 3.15 H new ATOM 0 HZ2 LYS A 43 -14.535 -17.370 -2.595 1.00 3.15 H new ATOM 0 HZ3 LYS A 43 -13.027 -17.150 -1.847 1.00 3.15 H new TER 621 LYS A 43