USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 249 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 Set 1.1: A 16 LYS NZ :NH3+ 174:sc= 0.262 (180deg=-0.0207) USER MOD Set 1.2: A 17 THR OG1 : rot -164:sc= 0.593 USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.122 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc=-0.00575 USER MOD Single : A 20 SER OG : rot -59:sc= 1.04 USER MOD Single : A 24 SER OG : rot 104:sc= 1.15 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -41:sc= 0.912 USER MOD Single : A 32 GLN : amide:sc= 0.877 K(o=0.88,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.914 15.427 -4.216 1.00 0.45 N ATOM 2 CA GLY A 1 1.398 16.045 -2.940 1.00 0.33 C ATOM 3 C GLY A 1 0.480 17.210 -2.548 1.00 0.29 C ATOM 4 O GLY A 1 -0.539 17.433 -3.168 1.00 0.35 O ATOM 0 H1 GLY A 1 0.730 14.415 -4.064 1.00 0.45 H new ATOM 0 H2 GLY A 1 0.037 15.897 -4.518 1.00 0.45 H new ATOM 0 H3 GLY A 1 1.639 15.540 -4.953 1.00 0.45 H new ATOM 0 HA2 GLY A 1 1.413 15.298 -2.146 1.00 0.33 H new ATOM 0 HA3 GLY A 1 2.421 16.401 -3.062 1.00 0.33 H new ATOM 10 N PHE A 2 0.839 17.959 -1.532 1.00 0.25 N ATOM 11 CA PHE A 2 0.005 19.111 -1.107 1.00 0.30 C ATOM 12 C PHE A 2 0.883 20.060 -0.308 1.00 0.34 C ATOM 13 O PHE A 2 1.037 21.214 -0.655 1.00 0.42 O ATOM 14 CB PHE A 2 -1.103 18.536 -0.212 1.00 0.31 C ATOM 15 CG PHE A 2 -2.131 19.605 0.111 1.00 0.42 C ATOM 16 CD1 PHE A 2 -2.000 20.911 -0.394 1.00 0.51 C ATOM 17 CD2 PHE A 2 -3.218 19.284 0.928 1.00 0.49 C ATOM 18 CE1 PHE A 2 -2.959 21.882 -0.082 1.00 0.62 C ATOM 19 CE2 PHE A 2 -4.176 20.256 1.240 1.00 0.60 C ATOM 20 CZ PHE A 2 -4.047 21.554 0.734 1.00 0.66 C ATOM 0 H PHE A 2 1.683 17.814 -0.979 1.00 0.25 H new ATOM 0 HA PHE A 2 -0.424 19.651 -1.951 1.00 0.30 H new ATOM 0 HB2 PHE A 2 -1.586 17.698 -0.714 1.00 0.31 H new ATOM 0 HB3 PHE A 2 -0.670 18.149 0.710 1.00 0.31 H new ATOM 0 HD1 PHE A 2 -1.159 21.165 -1.023 1.00 0.51 H new ATOM 0 HD2 PHE A 2 -3.320 18.283 1.320 1.00 0.49 H new ATOM 0 HE1 PHE A 2 -2.859 22.884 -0.471 1.00 0.62 H new ATOM 0 HE2 PHE A 2 -5.015 20.004 1.872 1.00 0.60 H new ATOM 0 HZ PHE A 2 -4.787 22.303 0.973 1.00 0.66 H new ATOM 30 N PHE A 3 1.449 19.588 0.776 1.00 0.31 N ATOM 31 CA PHE A 3 2.288 20.479 1.590 1.00 0.38 C ATOM 32 C PHE A 3 3.457 19.742 2.249 1.00 0.37 C ATOM 33 O PHE A 3 4.538 20.287 2.369 1.00 0.46 O ATOM 34 CB PHE A 3 1.324 21.009 2.634 1.00 0.43 C ATOM 35 CG PHE A 3 0.643 19.885 3.354 1.00 0.36 C ATOM 36 CD1 PHE A 3 -0.482 19.301 2.788 1.00 0.35 C ATOM 37 CD2 PHE A 3 1.140 19.425 4.569 1.00 0.35 C ATOM 38 CE1 PHE A 3 -1.118 18.248 3.427 1.00 0.34 C ATOM 39 CE2 PHE A 3 0.503 18.373 5.219 1.00 0.31 C ATOM 40 CZ PHE A 3 -0.631 17.779 4.641 1.00 0.31 C ATOM 0 H PHE A 3 1.359 18.631 1.119 1.00 0.31 H new ATOM 0 HA PHE A 3 2.757 21.260 0.992 1.00 0.38 H new ATOM 0 HB2 PHE A 3 1.862 21.631 3.349 1.00 0.43 H new ATOM 0 HB3 PHE A 3 0.578 21.645 2.157 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -0.863 19.668 1.847 1.00 0.35 H new ATOM 0 HD2 PHE A 3 2.016 19.882 5.005 1.00 0.35 H new ATOM 0 HE1 PHE A 3 -1.991 17.793 2.982 1.00 0.34 H new ATOM 0 HE2 PHE A 3 0.879 18.014 6.165 1.00 0.31 H new ATOM 0 HZ PHE A 3 -1.124 16.958 5.140 1.00 0.31 H new ATOM 50 N ALA A 4 3.255 18.529 2.713 1.00 0.29 N ATOM 51 CA ALA A 4 4.373 17.815 3.400 1.00 0.32 C ATOM 52 C ALA A 4 4.017 16.364 3.738 1.00 0.26 C ATOM 53 O ALA A 4 4.730 15.441 3.395 1.00 0.31 O ATOM 54 CB ALA A 4 4.545 18.610 4.691 1.00 0.39 C ATOM 0 H ALA A 4 2.378 18.012 2.646 1.00 0.29 H new ATOM 0 HA ALA A 4 5.265 17.762 2.776 1.00 0.32 H new ATOM 0 HB1 ALA A 4 5.348 18.172 5.284 1.00 0.39 H new ATOM 0 HB2 ALA A 4 4.793 19.644 4.451 1.00 0.39 H new ATOM 0 HB3 ALA A 4 3.617 18.582 5.262 1.00 0.39 H new ATOM 60 N LEU A 5 2.927 16.162 4.424 1.00 0.20 N ATOM 61 CA LEU A 5 2.524 14.790 4.814 1.00 0.20 C ATOM 62 C LEU A 5 1.278 14.364 4.050 1.00 0.17 C ATOM 63 O LEU A 5 0.814 13.261 4.219 1.00 0.21 O ATOM 64 CB LEU A 5 2.232 14.875 6.312 1.00 0.23 C ATOM 65 CG LEU A 5 0.883 15.559 6.522 1.00 0.22 C ATOM 66 CD1 LEU A 5 -0.222 14.503 6.591 1.00 0.25 C ATOM 67 CD2 LEU A 5 0.911 16.346 7.829 1.00 0.29 C ATOM 0 H LEU A 5 2.294 16.900 4.733 1.00 0.20 H new ATOM 0 HA LEU A 5 3.297 14.055 4.589 1.00 0.20 H new ATOM 0 HB2 LEU A 5 2.219 13.877 6.749 1.00 0.23 H new ATOM 0 HB3 LEU A 5 3.019 15.434 6.817 1.00 0.23 H new ATOM 0 HG LEU A 5 0.688 16.236 5.691 1.00 0.22 H new ATOM 0 HD11 LEU A 5 -1.184 14.993 6.741 1.00 0.25 H new ATOM 0 HD12 LEU A 5 -0.244 13.938 5.659 1.00 0.25 H new ATOM 0 HD13 LEU A 5 -0.026 13.825 7.422 1.00 0.25 H new ATOM 0 HD21 LEU A 5 -0.051 16.835 7.980 1.00 0.29 H new ATOM 0 HD22 LEU A 5 1.107 15.667 8.659 1.00 0.29 H new ATOM 0 HD23 LEU A 5 1.697 17.099 7.783 1.00 0.29 H new ATOM 79 N ILE A 6 0.720 15.220 3.215 1.00 0.17 N ATOM 80 CA ILE A 6 -0.506 14.811 2.448 1.00 0.21 C ATOM 81 C ILE A 6 -0.432 13.333 1.968 1.00 0.25 C ATOM 82 O ILE A 6 -1.429 12.640 2.053 1.00 0.29 O ATOM 83 CB ILE A 6 -0.617 15.793 1.270 1.00 0.24 C ATOM 84 CG1 ILE A 6 -1.594 15.235 0.216 1.00 0.33 C ATOM 85 CG2 ILE A 6 0.756 16.063 0.645 1.00 0.22 C ATOM 86 CD1 ILE A 6 -0.890 14.247 -0.726 1.00 0.35 C ATOM 0 H ILE A 6 1.055 16.167 3.035 1.00 0.17 H new ATOM 0 HA ILE A 6 -1.393 14.855 3.080 1.00 0.21 H new ATOM 0 HB ILE A 6 -1.002 16.742 1.644 1.00 0.24 H new ATOM 0 HG12 ILE A 6 -2.425 14.737 0.715 1.00 0.33 H new ATOM 0 HG13 ILE A 6 -2.016 16.056 -0.363 1.00 0.33 H new ATOM 0 HG21 ILE A 6 0.647 16.761 -0.185 1.00 0.22 H new ATOM 0 HG22 ILE A 6 1.419 16.493 1.396 1.00 0.22 H new ATOM 0 HG23 ILE A 6 1.180 15.128 0.280 1.00 0.22 H new ATOM 0 HD11 ILE A 6 -1.604 13.870 -1.458 1.00 0.35 H new ATOM 0 HD12 ILE A 6 -0.075 14.754 -1.242 1.00 0.35 H new ATOM 0 HD13 ILE A 6 -0.491 13.414 -0.147 1.00 0.35 H new ATOM 98 N PRO A 7 0.728 12.862 1.501 1.00 0.25 N ATOM 99 CA PRO A 7 0.819 11.442 1.061 1.00 0.32 C ATOM 100 C PRO A 7 0.744 10.487 2.266 1.00 0.30 C ATOM 101 O PRO A 7 0.567 9.295 2.105 1.00 0.34 O ATOM 102 CB PRO A 7 2.183 11.355 0.378 1.00 0.36 C ATOM 103 CG PRO A 7 2.986 12.453 0.987 1.00 0.32 C ATOM 104 CD PRO A 7 2.024 13.555 1.335 1.00 0.24 C ATOM 0 HA PRO A 7 0.001 11.153 0.401 1.00 0.32 H new ATOM 0 HB2 PRO A 7 2.649 10.384 0.547 1.00 0.36 H new ATOM 0 HB3 PRO A 7 2.094 11.482 -0.701 1.00 0.36 H new ATOM 0 HG2 PRO A 7 3.509 12.102 1.876 1.00 0.32 H new ATOM 0 HG3 PRO A 7 3.745 12.809 0.290 1.00 0.32 H new ATOM 0 HD2 PRO A 7 2.321 14.070 2.249 1.00 0.24 H new ATOM 0 HD3 PRO A 7 1.976 14.306 0.547 1.00 0.24 H new ATOM 112 N LYS A 8 0.866 10.994 3.473 1.00 0.24 N ATOM 113 CA LYS A 8 0.782 10.102 4.670 1.00 0.24 C ATOM 114 C LYS A 8 -0.624 10.166 5.262 1.00 0.22 C ATOM 115 O LYS A 8 -1.139 9.192 5.774 1.00 0.23 O ATOM 116 CB LYS A 8 1.796 10.649 5.677 1.00 0.25 C ATOM 117 CG LYS A 8 3.168 10.886 5.015 1.00 0.28 C ATOM 118 CD LYS A 8 3.510 9.755 4.031 1.00 0.29 C ATOM 119 CE LYS A 8 3.161 8.395 4.648 1.00 0.29 C ATOM 120 NZ LYS A 8 4.425 7.600 4.586 1.00 0.35 N ATOM 0 H LYS A 8 1.019 11.982 3.677 1.00 0.24 H new ATOM 0 HA LYS A 8 0.993 9.064 4.414 1.00 0.24 H new ATOM 0 HB2 LYS A 8 1.426 11.584 6.098 1.00 0.25 H new ATOM 0 HB3 LYS A 8 1.905 9.948 6.505 1.00 0.25 H new ATOM 0 HG2 LYS A 8 3.161 11.841 4.489 1.00 0.28 H new ATOM 0 HG3 LYS A 8 3.939 10.950 5.782 1.00 0.28 H new ATOM 0 HD2 LYS A 8 2.959 9.893 3.101 1.00 0.29 H new ATOM 0 HD3 LYS A 8 4.570 9.788 3.781 1.00 0.29 H new ATOM 0 HE2 LYS A 8 2.816 8.506 5.676 1.00 0.29 H new ATOM 0 HE3 LYS A 8 2.360 7.905 4.094 1.00 0.29 H new ATOM 0 HZ1 LYS A 8 4.262 6.656 4.991 1.00 0.35 H new ATOM 0 HZ2 LYS A 8 4.726 7.504 3.595 1.00 0.35 H new ATOM 0 HZ3 LYS A 8 5.168 8.086 5.128 1.00 0.35 H new ATOM 134 N ILE A 9 -1.256 11.306 5.167 1.00 0.21 N ATOM 135 CA ILE A 9 -2.642 11.441 5.696 1.00 0.20 C ATOM 136 C ILE A 9 -3.553 10.523 4.900 1.00 0.20 C ATOM 137 O ILE A 9 -4.507 9.976 5.418 1.00 0.21 O ATOM 138 CB ILE A 9 -3.014 12.922 5.521 1.00 0.24 C ATOM 139 CG1 ILE A 9 -3.840 13.388 6.725 1.00 0.28 C ATOM 140 CG2 ILE A 9 -3.823 13.142 4.237 1.00 0.28 C ATOM 141 CD1 ILE A 9 -4.950 12.373 7.014 1.00 0.31 C ATOM 0 H ILE A 9 -0.870 12.150 4.745 1.00 0.21 H new ATOM 0 HA ILE A 9 -2.735 11.158 6.744 1.00 0.20 H new ATOM 0 HB ILE A 9 -2.092 13.499 5.452 1.00 0.24 H new ATOM 0 HG12 ILE A 9 -3.197 13.497 7.599 1.00 0.28 H new ATOM 0 HG13 ILE A 9 -4.273 14.368 6.524 1.00 0.28 H new ATOM 0 HG21 ILE A 9 -4.072 14.199 4.140 1.00 0.28 H new ATOM 0 HG22 ILE A 9 -3.232 12.828 3.376 1.00 0.28 H new ATOM 0 HG23 ILE A 9 -4.741 12.556 4.280 1.00 0.28 H new ATOM 0 HD11 ILE A 9 -5.535 12.708 7.871 1.00 0.31 H new ATOM 0 HD12 ILE A 9 -5.599 12.286 6.143 1.00 0.31 H new ATOM 0 HD13 ILE A 9 -4.507 11.402 7.235 1.00 0.31 H new ATOM 153 N ILE A 10 -3.234 10.297 3.653 1.00 0.21 N ATOM 154 CA ILE A 10 -4.065 9.363 2.872 1.00 0.23 C ATOM 155 C ILE A 10 -3.575 7.933 3.120 1.00 0.21 C ATOM 156 O ILE A 10 -3.905 7.031 2.389 1.00 0.24 O ATOM 157 CB ILE A 10 -3.939 9.755 1.390 1.00 0.29 C ATOM 158 CG1 ILE A 10 -2.465 9.738 0.948 1.00 0.32 C ATOM 159 CG2 ILE A 10 -4.518 11.159 1.185 1.00 0.34 C ATOM 160 CD1 ILE A 10 -2.342 10.321 -0.462 1.00 0.36 C ATOM 0 H ILE A 10 -2.447 10.715 3.157 1.00 0.21 H new ATOM 0 HA ILE A 10 -5.113 9.412 3.167 1.00 0.23 H new ATOM 0 HB ILE A 10 -4.492 9.034 0.788 1.00 0.29 H new ATOM 0 HG12 ILE A 10 -1.860 10.317 1.645 1.00 0.32 H new ATOM 0 HG13 ILE A 10 -2.082 8.718 0.965 1.00 0.32 H new ATOM 0 HG21 ILE A 10 -4.430 11.439 0.135 1.00 0.34 H new ATOM 0 HG22 ILE A 10 -5.569 11.165 1.475 1.00 0.34 H new ATOM 0 HG23 ILE A 10 -3.968 11.873 1.798 1.00 0.34 H new ATOM 0 HD11 ILE A 10 -1.297 10.307 -0.771 1.00 0.36 H new ATOM 0 HD12 ILE A 10 -2.934 9.724 -1.156 1.00 0.36 H new ATOM 0 HD13 ILE A 10 -2.708 11.348 -0.464 1.00 0.36 H new ATOM 172 N SER A 11 -2.813 7.704 4.169 1.00 0.18 N ATOM 173 CA SER A 11 -2.345 6.309 4.449 1.00 0.18 C ATOM 174 C SER A 11 -3.554 5.364 4.430 1.00 0.19 C ATOM 175 O SER A 11 -3.503 4.273 3.894 1.00 0.26 O ATOM 176 CB SER A 11 -1.702 6.356 5.836 1.00 0.19 C ATOM 177 OG SER A 11 -1.353 5.034 6.228 1.00 0.29 O ATOM 0 H SER A 11 -2.500 8.413 4.832 1.00 0.18 H new ATOM 0 HA SER A 11 -1.633 5.946 3.708 1.00 0.18 H new ATOM 0 HB2 SER A 11 -0.816 6.990 5.819 1.00 0.19 H new ATOM 0 HB3 SER A 11 -2.393 6.793 6.557 1.00 0.19 H new ATOM 0 HG SER A 11 -0.939 5.055 7.116 1.00 0.29 H new ATOM 183 N SER A 12 -4.658 5.802 4.976 1.00 0.17 N ATOM 184 CA SER A 12 -5.890 4.954 4.957 1.00 0.19 C ATOM 185 C SER A 12 -6.441 4.862 3.513 1.00 0.19 C ATOM 186 O SER A 12 -6.552 3.777 2.979 1.00 0.20 O ATOM 187 CB SER A 12 -6.873 5.653 5.904 1.00 0.23 C ATOM 188 OG SER A 12 -8.208 5.393 5.485 1.00 0.31 O ATOM 0 H SER A 12 -4.761 6.708 5.434 1.00 0.17 H new ATOM 0 HA SER A 12 -5.706 3.929 5.279 1.00 0.19 H new ATOM 0 HB2 SER A 12 -6.726 5.298 6.924 1.00 0.23 H new ATOM 0 HB3 SER A 12 -6.686 6.727 5.910 1.00 0.23 H new ATOM 0 HG SER A 12 -8.834 5.839 6.093 1.00 0.31 H new ATOM 194 N PRO A 13 -6.750 6.001 2.913 1.00 0.21 N ATOM 195 CA PRO A 13 -7.266 6.018 1.514 1.00 0.24 C ATOM 196 C PRO A 13 -6.129 5.956 0.466 1.00 0.23 C ATOM 197 O PRO A 13 -6.261 6.485 -0.621 1.00 0.32 O ATOM 198 CB PRO A 13 -7.993 7.356 1.428 1.00 0.27 C ATOM 199 CG PRO A 13 -7.340 8.237 2.451 1.00 0.27 C ATOM 200 CD PRO A 13 -6.670 7.352 3.474 1.00 0.24 C ATOM 0 HA PRO A 13 -7.897 5.155 1.300 1.00 0.24 H new ATOM 0 HB2 PRO A 13 -7.908 7.785 0.430 1.00 0.27 H new ATOM 0 HB3 PRO A 13 -9.057 7.238 1.634 1.00 0.27 H new ATOM 0 HG2 PRO A 13 -6.609 8.892 1.978 1.00 0.27 H new ATOM 0 HG3 PRO A 13 -8.080 8.878 2.929 1.00 0.27 H new ATOM 0 HD2 PRO A 13 -5.635 7.651 3.638 1.00 0.24 H new ATOM 0 HD3 PRO A 13 -7.175 7.410 4.438 1.00 0.24 H new ATOM 208 N LEU A 14 -5.022 5.325 0.773 1.00 0.21 N ATOM 209 CA LEU A 14 -3.892 5.258 -0.214 1.00 0.21 C ATOM 210 C LEU A 14 -2.941 4.102 0.129 1.00 0.20 C ATOM 211 O LEU A 14 -2.716 3.204 -0.667 1.00 0.24 O ATOM 212 CB LEU A 14 -3.180 6.606 -0.039 1.00 0.23 C ATOM 213 CG LEU A 14 -2.570 7.096 -1.349 1.00 0.36 C ATOM 214 CD1 LEU A 14 -1.432 6.167 -1.774 1.00 0.53 C ATOM 215 CD2 LEU A 14 -3.638 7.131 -2.443 1.00 0.50 C ATOM 0 H LEU A 14 -4.849 4.854 1.661 1.00 0.21 H new ATOM 0 HA LEU A 14 -4.232 5.083 -1.235 1.00 0.21 H new ATOM 0 HB2 LEU A 14 -3.889 7.346 0.332 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -2.397 6.509 0.713 1.00 0.23 H new ATOM 0 HG LEU A 14 -2.177 8.102 -1.199 1.00 0.36 H new ATOM 0 HD11 LEU A 14 -1.002 6.523 -2.710 1.00 0.53 H new ATOM 0 HD12 LEU A 14 -0.663 6.157 -1.002 1.00 0.53 H new ATOM 0 HD13 LEU A 14 -1.819 5.158 -1.914 1.00 0.53 H new ATOM 0 HD21 LEU A 14 -3.193 7.482 -3.374 1.00 0.50 H new ATOM 0 HD22 LEU A 14 -4.042 6.129 -2.589 1.00 0.50 H new ATOM 0 HD23 LEU A 14 -4.440 7.807 -2.147 1.00 0.50 H new ATOM 227 N PHE A 15 -2.380 4.122 1.310 1.00 0.18 N ATOM 228 CA PHE A 15 -1.431 3.035 1.715 1.00 0.19 C ATOM 229 C PHE A 15 -2.135 1.687 1.784 1.00 0.18 C ATOM 230 O PHE A 15 -1.640 0.711 1.272 1.00 0.19 O ATOM 231 CB PHE A 15 -0.945 3.420 3.095 1.00 0.20 C ATOM 232 CG PHE A 15 0.523 3.770 3.043 1.00 0.27 C ATOM 233 CD1 PHE A 15 0.935 4.980 2.470 1.00 0.32 C ATOM 234 CD2 PHE A 15 1.473 2.883 3.561 1.00 0.39 C ATOM 235 CE1 PHE A 15 2.297 5.302 2.418 1.00 0.41 C ATOM 236 CE2 PHE A 15 2.834 3.204 3.507 1.00 0.47 C ATOM 237 CZ PHE A 15 3.247 4.413 2.936 1.00 0.46 C ATOM 0 H PHE A 15 -2.536 4.843 2.014 1.00 0.18 H new ATOM 0 HA PHE A 15 -0.619 2.936 0.994 1.00 0.19 H new ATOM 0 HB2 PHE A 15 -1.517 4.269 3.468 1.00 0.20 H new ATOM 0 HB3 PHE A 15 -1.107 2.596 3.790 1.00 0.20 H new ATOM 0 HD1 PHE A 15 0.202 5.664 2.068 1.00 0.32 H new ATOM 0 HD2 PHE A 15 1.156 1.950 4.003 1.00 0.39 H new ATOM 0 HE1 PHE A 15 2.615 6.236 1.978 1.00 0.41 H new ATOM 0 HE2 PHE A 15 3.566 2.518 3.906 1.00 0.47 H new ATOM 0 HZ PHE A 15 4.298 4.660 2.895 1.00 0.46 H new ATOM 247 N LYS A 16 -3.288 1.618 2.406 1.00 0.18 N ATOM 248 CA LYS A 16 -4.020 0.308 2.488 1.00 0.19 C ATOM 249 C LYS A 16 -4.122 -0.332 1.096 1.00 0.19 C ATOM 250 O LYS A 16 -4.288 -1.526 0.959 1.00 0.21 O ATOM 251 CB LYS A 16 -5.407 0.651 3.047 1.00 0.23 C ATOM 252 CG LYS A 16 -6.456 0.727 1.923 1.00 0.25 C ATOM 253 CD LYS A 16 -6.110 1.884 0.979 1.00 0.23 C ATOM 254 CE LYS A 16 -7.385 2.550 0.463 1.00 0.28 C ATOM 255 NZ LYS A 16 -7.033 3.006 -0.919 1.00 0.29 N ATOM 0 H LYS A 16 -3.754 2.405 2.858 1.00 0.18 H new ATOM 0 HA LYS A 16 -3.506 -0.414 3.123 1.00 0.19 H new ATOM 0 HB2 LYS A 16 -5.705 -0.103 3.776 1.00 0.23 H new ATOM 0 HB3 LYS A 16 -5.364 1.604 3.574 1.00 0.23 H new ATOM 0 HG2 LYS A 16 -6.481 -0.212 1.370 1.00 0.25 H new ATOM 0 HG3 LYS A 16 -7.449 0.874 2.347 1.00 0.25 H new ATOM 0 HD2 LYS A 16 -5.495 2.617 1.502 1.00 0.23 H new ATOM 0 HD3 LYS A 16 -5.521 1.514 0.140 1.00 0.23 H new ATOM 0 HE2 LYS A 16 -8.221 1.851 0.450 1.00 0.28 H new ATOM 0 HE3 LYS A 16 -7.680 3.388 1.095 1.00 0.28 H new ATOM 0 HZ1 LYS A 16 -7.882 3.384 -1.386 1.00 0.29 H new ATOM 0 HZ2 LYS A 16 -6.307 3.749 -0.865 1.00 0.29 H new ATOM 0 HZ3 LYS A 16 -6.666 2.202 -1.467 1.00 0.29 H new ATOM 269 N THR A 17 -4.000 0.463 0.064 1.00 0.18 N ATOM 270 CA THR A 17 -4.061 -0.072 -1.313 1.00 0.19 C ATOM 271 C THR A 17 -2.683 -0.600 -1.634 1.00 0.19 C ATOM 272 O THR A 17 -2.528 -1.717 -2.091 1.00 0.22 O ATOM 273 CB THR A 17 -4.427 1.117 -2.196 1.00 0.22 C ATOM 274 OG1 THR A 17 -5.845 1.287 -2.193 1.00 0.26 O ATOM 275 CG2 THR A 17 -3.926 0.850 -3.613 1.00 0.27 C ATOM 0 H THR A 17 -3.859 1.471 0.126 1.00 0.18 H new ATOM 0 HA THR A 17 -4.785 -0.875 -1.455 1.00 0.19 H new ATOM 0 HB THR A 17 -3.964 2.028 -1.817 1.00 0.22 H new ATOM 0 HG1 THR A 17 -6.106 1.868 -2.937 1.00 0.26 H new ATOM 0 HG21 THR A 17 -4.182 1.693 -4.254 1.00 0.27 H new ATOM 0 HG22 THR A 17 -2.844 0.721 -3.598 1.00 0.27 H new ATOM 0 HG23 THR A 17 -4.394 -0.055 -4.000 1.00 0.27 H new ATOM 283 N LEU A 18 -1.675 0.168 -1.303 1.00 0.19 N ATOM 284 CA LEU A 18 -0.297 -0.326 -1.490 1.00 0.22 C ATOM 285 C LEU A 18 -0.138 -1.511 -0.546 1.00 0.22 C ATOM 286 O LEU A 18 0.578 -2.457 -0.816 1.00 0.27 O ATOM 287 CB LEU A 18 0.626 0.835 -1.100 1.00 0.25 C ATOM 288 CG LEU A 18 1.809 0.875 -2.070 1.00 0.34 C ATOM 289 CD1 LEU A 18 2.654 -0.388 -1.887 1.00 0.46 C ATOM 290 CD2 LEU A 18 1.286 0.931 -3.511 1.00 0.43 C ATOM 0 H LEU A 18 -1.756 1.108 -0.915 1.00 0.19 H new ATOM 0 HA LEU A 18 -0.066 -0.645 -2.506 1.00 0.22 H new ATOM 0 HB2 LEU A 18 0.080 1.778 -1.132 1.00 0.25 H new ATOM 0 HB3 LEU A 18 0.981 0.707 -0.077 1.00 0.25 H new ATOM 0 HG LEU A 18 2.417 1.757 -1.869 1.00 0.34 H new ATOM 0 HD11 LEU A 18 3.498 -0.364 -2.576 1.00 0.46 H new ATOM 0 HD12 LEU A 18 3.023 -0.433 -0.862 1.00 0.46 H new ATOM 0 HD13 LEU A 18 2.043 -1.267 -2.092 1.00 0.46 H new ATOM 0 HD21 LEU A 18 2.128 0.960 -4.203 1.00 0.43 H new ATOM 0 HD22 LEU A 18 0.680 0.048 -3.713 1.00 0.43 H new ATOM 0 HD23 LEU A 18 0.678 1.826 -3.643 1.00 0.43 H new ATOM 302 N LEU A 19 -0.875 -1.487 0.543 1.00 0.21 N ATOM 303 CA LEU A 19 -0.834 -2.633 1.480 1.00 0.24 C ATOM 304 C LEU A 19 -1.617 -3.770 0.840 1.00 0.24 C ATOM 305 O LEU A 19 -1.175 -4.897 0.821 1.00 0.28 O ATOM 306 CB LEU A 19 -1.506 -2.163 2.760 1.00 0.25 C ATOM 307 CG LEU A 19 -0.479 -1.471 3.663 1.00 0.47 C ATOM 308 CD1 LEU A 19 -1.146 -0.323 4.418 1.00 0.75 C ATOM 309 CD2 LEU A 19 0.068 -2.475 4.675 1.00 1.14 C ATOM 0 H LEU A 19 -1.496 -0.724 0.813 1.00 0.21 H new ATOM 0 HA LEU A 19 0.177 -2.978 1.697 1.00 0.24 H new ATOM 0 HB2 LEU A 19 -2.318 -1.475 2.524 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -1.949 -3.011 3.282 1.00 0.25 H new ATOM 0 HG LEU A 19 0.333 -1.083 3.047 1.00 0.47 H new ATOM 0 HD11 LEU A 19 -0.412 0.166 5.059 1.00 0.75 H new ATOM 0 HD12 LEU A 19 -1.544 0.399 3.705 1.00 0.75 H new ATOM 0 HD13 LEU A 19 -1.959 -0.714 5.030 1.00 0.75 H new ATOM 0 HD21 LEU A 19 0.798 -1.983 5.317 1.00 1.14 H new ATOM 0 HD22 LEU A 19 -0.750 -2.860 5.284 1.00 1.14 H new ATOM 0 HD23 LEU A 19 0.546 -3.300 4.147 1.00 1.14 H new ATOM 321 N SER A 20 -2.759 -3.468 0.253 1.00 0.23 N ATOM 322 CA SER A 20 -3.523 -4.538 -0.448 1.00 0.25 C ATOM 323 C SER A 20 -2.620 -5.084 -1.553 1.00 0.24 C ATOM 324 O SER A 20 -2.617 -6.269 -1.851 1.00 0.26 O ATOM 325 CB SER A 20 -4.771 -3.855 -1.026 1.00 0.27 C ATOM 326 OG SER A 20 -4.494 -3.356 -2.334 1.00 0.28 O ATOM 0 H SER A 20 -3.182 -2.540 0.233 1.00 0.23 H new ATOM 0 HA SER A 20 -3.822 -5.364 0.197 1.00 0.25 H new ATOM 0 HB2 SER A 20 -5.598 -4.564 -1.066 1.00 0.27 H new ATOM 0 HB3 SER A 20 -5.083 -3.038 -0.375 1.00 0.27 H new ATOM 0 HG SER A 20 -3.758 -2.710 -2.289 1.00 0.28 H new ATOM 332 N ALA A 21 -1.814 -4.219 -2.137 1.00 0.24 N ATOM 333 CA ALA A 21 -0.875 -4.669 -3.186 1.00 0.26 C ATOM 334 C ALA A 21 0.161 -5.588 -2.565 1.00 0.24 C ATOM 335 O ALA A 21 0.470 -6.647 -3.077 1.00 0.27 O ATOM 336 CB ALA A 21 -0.221 -3.395 -3.703 1.00 0.29 C ATOM 0 H ALA A 21 -1.777 -3.223 -1.922 1.00 0.24 H new ATOM 0 HA ALA A 21 -1.366 -5.220 -3.988 1.00 0.26 H new ATOM 0 HB1 ALA A 21 0.493 -3.645 -4.488 1.00 0.29 H new ATOM 0 HB2 ALA A 21 -0.986 -2.731 -4.106 1.00 0.29 H new ATOM 0 HB3 ALA A 21 0.299 -2.895 -2.886 1.00 0.29 H new ATOM 342 N VAL A 22 0.673 -5.193 -1.439 1.00 0.23 N ATOM 343 CA VAL A 22 1.675 -6.030 -0.731 1.00 0.24 C ATOM 344 C VAL A 22 0.985 -7.271 -0.180 1.00 0.23 C ATOM 345 O VAL A 22 1.490 -8.371 -0.272 1.00 0.23 O ATOM 346 CB VAL A 22 2.174 -5.111 0.366 1.00 0.27 C ATOM 347 CG1 VAL A 22 1.742 -5.621 1.747 1.00 0.32 C ATOM 348 CG2 VAL A 22 3.692 -5.043 0.287 1.00 0.33 C ATOM 0 H VAL A 22 0.438 -4.317 -0.973 1.00 0.23 H new ATOM 0 HA VAL A 22 2.492 -6.393 -1.354 1.00 0.24 H new ATOM 0 HB VAL A 22 1.745 -4.119 0.228 1.00 0.27 H new ATOM 0 HG11 VAL A 22 2.112 -4.944 2.517 1.00 0.32 H new ATOM 0 HG12 VAL A 22 0.654 -5.664 1.795 1.00 0.32 H new ATOM 0 HG13 VAL A 22 2.152 -6.617 1.912 1.00 0.32 H new ATOM 0 HG21 VAL A 22 4.068 -4.385 1.070 1.00 0.33 H new ATOM 0 HG22 VAL A 22 4.108 -6.041 0.421 1.00 0.33 H new ATOM 0 HG23 VAL A 22 3.989 -4.654 -0.687 1.00 0.33 H new ATOM 358 N GLY A 23 -0.198 -7.097 0.345 1.00 0.23 N ATOM 359 CA GLY A 23 -0.971 -8.262 0.858 1.00 0.22 C ATOM 360 C GLY A 23 -1.207 -9.216 -0.311 1.00 0.21 C ATOM 361 O GLY A 23 -1.461 -10.380 -0.134 1.00 0.21 O ATOM 0 H GLY A 23 -0.663 -6.194 0.440 1.00 0.23 H new ATOM 0 HA2 GLY A 23 -0.423 -8.763 1.656 1.00 0.22 H new ATOM 0 HA3 GLY A 23 -1.920 -7.934 1.281 1.00 0.22 H new ATOM 365 N SER A 24 -1.081 -8.724 -1.513 1.00 0.21 N ATOM 366 CA SER A 24 -1.261 -9.597 -2.713 1.00 0.21 C ATOM 367 C SER A 24 0.113 -10.035 -3.238 1.00 0.19 C ATOM 368 O SER A 24 0.250 -11.048 -3.891 1.00 0.19 O ATOM 369 CB SER A 24 -1.979 -8.722 -3.745 1.00 0.26 C ATOM 370 OG SER A 24 -3.208 -8.258 -3.197 1.00 0.26 O ATOM 0 H SER A 24 -0.860 -7.750 -1.719 1.00 0.21 H new ATOM 0 HA SER A 24 -1.829 -10.501 -2.492 1.00 0.21 H new ATOM 0 HB2 SER A 24 -1.349 -7.877 -4.022 1.00 0.26 H new ATOM 0 HB3 SER A 24 -2.166 -9.292 -4.655 1.00 0.26 H new ATOM 0 HG SER A 24 -3.117 -7.317 -2.939 1.00 0.26 H new ATOM 376 N ALA A 25 1.138 -9.292 -2.922 1.00 0.21 N ATOM 377 CA ALA A 25 2.515 -9.665 -3.377 1.00 0.23 C ATOM 378 C ALA A 25 3.188 -10.531 -2.310 1.00 0.22 C ATOM 379 O ALA A 25 4.110 -11.274 -2.582 1.00 0.25 O ATOM 380 CB ALA A 25 3.248 -8.331 -3.539 1.00 0.29 C ATOM 0 H ALA A 25 1.085 -8.438 -2.366 1.00 0.21 H new ATOM 0 HA ALA A 25 2.516 -10.239 -4.304 1.00 0.23 H new ATOM 0 HB1 ALA A 25 4.270 -8.515 -3.872 1.00 0.29 H new ATOM 0 HB2 ALA A 25 2.731 -7.719 -4.278 1.00 0.29 H new ATOM 0 HB3 ALA A 25 3.267 -7.808 -2.583 1.00 0.29 H new ATOM 386 N LEU A 26 2.713 -10.437 -1.100 1.00 0.20 N ATOM 387 CA LEU A 26 3.279 -11.237 0.019 1.00 0.21 C ATOM 388 C LEU A 26 2.343 -12.404 0.343 1.00 0.20 C ATOM 389 O LEU A 26 2.775 -13.486 0.683 1.00 0.26 O ATOM 390 CB LEU A 26 3.338 -10.250 1.189 1.00 0.23 C ATOM 391 CG LEU A 26 4.503 -10.613 2.110 1.00 0.31 C ATOM 392 CD1 LEU A 26 5.303 -9.354 2.440 1.00 0.70 C ATOM 393 CD2 LEU A 26 3.959 -11.216 3.403 1.00 0.69 C ATOM 0 H LEU A 26 1.940 -9.826 -0.835 1.00 0.20 H new ATOM 0 HA LEU A 26 4.254 -11.666 -0.209 1.00 0.21 H new ATOM 0 HB2 LEU A 26 3.461 -9.234 0.814 1.00 0.23 H new ATOM 0 HB3 LEU A 26 2.401 -10.274 1.745 1.00 0.23 H new ATOM 0 HG LEU A 26 5.148 -11.336 1.611 1.00 0.31 H new ATOM 0 HD11 LEU A 26 6.134 -9.612 3.097 1.00 0.70 H new ATOM 0 HD12 LEU A 26 5.690 -8.917 1.519 1.00 0.70 H new ATOM 0 HD13 LEU A 26 4.656 -8.633 2.940 1.00 0.70 H new ATOM 0 HD21 LEU A 26 4.789 -11.475 4.061 1.00 0.69 H new ATOM 0 HD22 LEU A 26 3.315 -10.491 3.900 1.00 0.69 H new ATOM 0 HD23 LEU A 26 3.385 -12.113 3.173 1.00 0.69 H new ATOM 405 N SER A 27 1.057 -12.180 0.246 1.00 0.18 N ATOM 406 CA SER A 27 0.072 -13.260 0.554 1.00 0.18 C ATOM 407 C SER A 27 -0.423 -13.957 -0.723 1.00 0.18 C ATOM 408 O SER A 27 -0.943 -15.053 -0.667 1.00 0.26 O ATOM 409 CB SER A 27 -1.078 -12.522 1.222 1.00 0.20 C ATOM 410 OG SER A 27 -1.608 -13.315 2.280 1.00 0.25 O ATOM 0 H SER A 27 0.645 -11.290 -0.035 1.00 0.18 H new ATOM 0 HA SER A 27 0.507 -14.043 1.175 1.00 0.18 H new ATOM 0 HB2 SER A 27 -0.731 -11.565 1.611 1.00 0.20 H new ATOM 0 HB3 SER A 27 -1.857 -12.306 0.491 1.00 0.20 H new ATOM 0 HG SER A 27 -2.347 -12.836 2.709 1.00 0.25 H new ATOM 416 N SER A 28 -0.288 -13.332 -1.870 1.00 0.15 N ATOM 417 CA SER A 28 -0.777 -13.976 -3.128 1.00 0.17 C ATOM 418 C SER A 28 0.395 -14.372 -4.037 1.00 0.18 C ATOM 419 O SER A 28 0.583 -15.533 -4.343 1.00 0.23 O ATOM 420 CB SER A 28 -1.648 -12.907 -3.788 1.00 0.18 C ATOM 421 OG SER A 28 -2.836 -13.509 -4.291 1.00 0.25 O ATOM 0 H SER A 28 0.136 -12.412 -1.987 1.00 0.15 H new ATOM 0 HA SER A 28 -1.327 -14.897 -2.935 1.00 0.17 H new ATOM 0 HB2 SER A 28 -1.899 -12.130 -3.066 1.00 0.18 H new ATOM 0 HB3 SER A 28 -1.100 -12.425 -4.598 1.00 0.18 H new ATOM 0 HG SER A 28 -3.396 -12.825 -4.713 1.00 0.25 H new ATOM 427 N SER A 29 1.183 -13.422 -4.473 1.00 0.19 N ATOM 428 CA SER A 29 2.339 -13.756 -5.369 1.00 0.22 C ATOM 429 C SER A 29 3.641 -13.947 -4.569 1.00 0.23 C ATOM 430 O SER A 29 4.725 -13.793 -5.104 1.00 0.26 O ATOM 431 CB SER A 29 2.466 -12.561 -6.315 1.00 0.29 C ATOM 432 OG SER A 29 3.490 -12.823 -7.270 1.00 0.41 O ATOM 0 H SER A 29 1.079 -12.432 -4.250 1.00 0.19 H new ATOM 0 HA SER A 29 2.171 -14.693 -5.900 1.00 0.22 H new ATOM 0 HB2 SER A 29 1.518 -12.381 -6.822 1.00 0.29 H new ATOM 0 HB3 SER A 29 2.702 -11.659 -5.750 1.00 0.29 H new ATOM 0 HG SER A 29 4.247 -13.260 -6.827 1.00 0.41 H new ATOM 438 N GLY A 30 3.551 -14.283 -3.305 1.00 0.24 N ATOM 439 CA GLY A 30 4.794 -14.484 -2.488 1.00 0.28 C ATOM 440 C GLY A 30 4.519 -15.473 -1.351 1.00 0.26 C ATOM 441 O GLY A 30 5.022 -15.327 -0.256 1.00 0.31 O ATOM 0 H GLY A 30 2.675 -14.427 -2.803 1.00 0.24 H new ATOM 0 HA2 GLY A 30 5.598 -14.859 -3.121 1.00 0.28 H new ATOM 0 HA3 GLY A 30 5.128 -13.531 -2.079 1.00 0.28 H new ATOM 445 N GLY A 31 3.719 -16.478 -1.609 1.00 0.26 N ATOM 446 CA GLY A 31 3.391 -17.484 -0.552 1.00 0.31 C ATOM 447 C GLY A 31 1.872 -17.618 -0.456 1.00 0.29 C ATOM 448 O GLY A 31 1.265 -17.209 0.513 1.00 0.33 O ATOM 0 H GLY A 31 3.276 -16.646 -2.513 1.00 0.26 H new ATOM 0 HA2 GLY A 31 3.840 -18.447 -0.795 1.00 0.31 H new ATOM 0 HA3 GLY A 31 3.804 -17.172 0.407 1.00 0.31 H new ATOM 452 N GLN A 32 1.257 -18.174 -1.467 1.00 0.30 N ATOM 453 CA GLN A 32 -0.230 -18.326 -1.456 1.00 0.32 C ATOM 454 C GLN A 32 -0.640 -19.710 -0.920 1.00 0.31 C ATOM 455 O GLN A 32 0.174 -20.461 -0.414 1.00 0.35 O ATOM 456 CB GLN A 32 -0.652 -18.128 -2.927 1.00 0.39 C ATOM 457 CG GLN A 32 -0.689 -19.467 -3.689 1.00 0.41 C ATOM 458 CD GLN A 32 0.665 -20.180 -3.598 1.00 0.41 C ATOM 459 OE1 GLN A 32 1.702 -19.575 -3.788 1.00 0.44 O ATOM 460 NE2 GLN A 32 0.699 -21.447 -3.306 1.00 0.46 N ATOM 0 H GLN A 32 1.721 -18.531 -2.302 1.00 0.30 H new ATOM 0 HA GLN A 32 -0.719 -17.608 -0.798 1.00 0.32 H new ATOM 0 HB2 GLN A 32 -1.635 -17.659 -2.965 1.00 0.39 H new ATOM 0 HB3 GLN A 32 0.044 -17.448 -3.418 1.00 0.39 H new ATOM 0 HG2 GLN A 32 -1.470 -20.105 -3.275 1.00 0.41 H new ATOM 0 HG3 GLN A 32 -0.943 -19.289 -4.734 1.00 0.41 H new ATOM 0 HE21 GLN A 32 -0.170 -21.957 -3.146 1.00 0.46 H new ATOM 0 HE22 GLN A 32 1.594 -21.931 -3.237 1.00 0.46 H new ATOM 469 N GLU A 33 -1.901 -20.040 -1.027 1.00 0.33 N ATOM 470 CA GLU A 33 -2.385 -21.366 -0.532 1.00 0.37 C ATOM 471 C GLU A 33 -1.883 -22.510 -1.433 1.00 0.43 C ATOM 472 O GLU A 33 -1.576 -23.560 -0.895 1.00 0.55 O ATOM 473 CB GLU A 33 -3.923 -21.272 -0.549 1.00 0.41 C ATOM 474 CG GLU A 33 -4.431 -20.891 -1.952 1.00 0.45 C ATOM 475 CD GLU A 33 -4.853 -19.419 -1.975 1.00 0.46 C ATOM 476 OE1 GLU A 33 -3.973 -18.572 -2.017 1.00 0.48 O ATOM 477 OE2 GLU A 33 -6.045 -19.166 -1.955 1.00 0.57 O ATOM 478 OXT GLU A 33 -1.800 -22.317 -2.639 1.00 0.45 O ATOM 0 H GLU A 33 -2.621 -19.446 -1.438 1.00 0.33 H new ATOM 0 HA GLU A 33 -2.009 -21.587 0.467 1.00 0.37 H new ATOM 0 HB2 GLU A 33 -4.354 -22.227 -0.248 1.00 0.41 H new ATOM 0 HB3 GLU A 33 -4.255 -20.530 0.177 1.00 0.41 H new ATOM 0 HG2 GLU A 33 -3.649 -21.065 -2.691 1.00 0.45 H new ATOM 0 HG3 GLU A 33 -5.275 -21.524 -2.226 1.00 0.45 H new TER 485 GLU A 33