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 Single : A 1 GLY N :NH3+ -117:sc= 0.126 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 71:sc= -0.0536! USER MOD Single : A 12 SER OG : rot 180:sc= -0.0148 USER MOD Single : A 16 LYS NZ :NH3+ 161:sc= -0.583! (180deg=-1.28!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 106:sc= 1.15 USER MOD Single : A 27 SER OG : rot -73:sc= 1.24 USER MOD Single : A 28 SER OG : rot 51:sc= 1.23 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 1.04 K(o=1,f=-0.0036) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.008 13.976 -4.580 1.00 1.07 N ATOM 2 CA GLY A 1 1.657 14.601 -3.383 1.00 0.97 C ATOM 3 C GLY A 1 0.967 15.930 -3.052 1.00 0.94 C ATOM 4 O GLY A 1 -0.030 16.277 -3.653 1.00 0.99 O ATOM 0 H1 GLY A 1 0.581 13.068 -4.308 1.00 1.07 H new ATOM 0 H2 GLY A 1 0.270 14.611 -4.945 1.00 1.07 H new ATOM 0 H3 GLY A 1 1.723 13.815 -5.318 1.00 1.07 H new ATOM 0 HA2 GLY A 1 1.594 13.926 -2.530 1.00 0.97 H new ATOM 0 HA3 GLY A 1 2.716 14.769 -3.579 1.00 0.97 H new ATOM 10 N PHE A 2 1.494 16.680 -2.112 1.00 0.89 N ATOM 11 CA PHE A 2 0.886 17.984 -1.752 1.00 0.92 C ATOM 12 C PHE A 2 1.948 18.830 -1.073 1.00 0.95 C ATOM 13 O PHE A 2 2.273 19.909 -1.527 1.00 1.08 O ATOM 14 CB PHE A 2 -0.252 17.672 -0.767 1.00 0.81 C ATOM 15 CG PHE A 2 -1.085 18.916 -0.512 1.00 0.88 C ATOM 16 CD1 PHE A 2 -0.769 20.137 -1.133 1.00 1.03 C ATOM 17 CD2 PHE A 2 -2.176 18.843 0.357 1.00 0.84 C ATOM 18 CE1 PHE A 2 -1.550 21.272 -0.885 1.00 1.12 C ATOM 19 CE2 PHE A 2 -2.956 19.979 0.607 1.00 0.95 C ATOM 20 CZ PHE A 2 -2.643 21.194 -0.015 1.00 1.08 C ATOM 0 H PHE A 2 2.328 16.434 -1.578 1.00 0.89 H new ATOM 0 HA PHE A 2 0.507 18.523 -2.620 1.00 0.92 H new ATOM 0 HB2 PHE A 2 -0.883 16.880 -1.169 1.00 0.81 H new ATOM 0 HB3 PHE A 2 0.161 17.304 0.172 1.00 0.81 H new ATOM 0 HD1 PHE A 2 0.077 20.199 -1.802 1.00 1.03 H new ATOM 0 HD2 PHE A 2 -2.419 17.907 0.838 1.00 0.84 H new ATOM 0 HE1 PHE A 2 -1.309 22.209 -1.366 1.00 1.12 H new ATOM 0 HE2 PHE A 2 -3.799 19.918 1.279 1.00 0.95 H new ATOM 0 HZ PHE A 2 -3.245 22.070 0.177 1.00 1.08 H new ATOM 30 N PHE A 3 2.483 18.361 0.028 1.00 0.83 N ATOM 31 CA PHE A 3 3.497 19.162 0.726 1.00 0.87 C ATOM 32 C PHE A 3 4.561 18.299 1.415 1.00 0.79 C ATOM 33 O PHE A 3 5.721 18.658 1.441 1.00 0.87 O ATOM 34 CB PHE A 3 2.686 19.937 1.747 1.00 0.86 C ATOM 35 CG PHE A 3 1.860 19.010 2.587 1.00 0.73 C ATOM 36 CD1 PHE A 3 0.624 18.589 2.117 1.00 0.70 C ATOM 37 CD2 PHE A 3 2.334 18.570 3.818 1.00 0.65 C ATOM 38 CE1 PHE A 3 -0.150 17.719 2.871 1.00 0.60 C ATOM 39 CE2 PHE A 3 1.561 17.701 4.581 1.00 0.55 C ATOM 40 CZ PHE A 3 0.313 17.271 4.102 1.00 0.52 C ATOM 0 H PHE A 3 2.255 17.465 0.459 1.00 0.83 H new ATOM 0 HA PHE A 3 4.060 19.795 0.040 1.00 0.87 H new ATOM 0 HB2 PHE A 3 3.354 20.515 2.385 1.00 0.86 H new ATOM 0 HB3 PHE A 3 2.037 20.649 1.237 1.00 0.86 H new ATOM 0 HD1 PHE A 3 0.264 18.940 1.161 1.00 0.70 H new ATOM 0 HD2 PHE A 3 3.296 18.901 4.179 1.00 0.65 H new ATOM 0 HE1 PHE A 3 -1.110 17.391 2.502 1.00 0.60 H new ATOM 0 HE2 PHE A 3 1.920 17.358 5.540 1.00 0.55 H new ATOM 0 HZ PHE A 3 -0.287 16.592 4.690 1.00 0.52 H new ATOM 50 N ALA A 4 4.182 17.188 2.006 1.00 0.66 N ATOM 51 CA ALA A 4 5.194 16.357 2.722 1.00 0.60 C ATOM 52 C ALA A 4 4.614 15.024 3.207 1.00 0.49 C ATOM 53 O ALA A 4 5.134 13.964 2.918 1.00 0.53 O ATOM 54 CB ALA A 4 5.551 17.219 3.928 1.00 0.60 C ATOM 0 H ALA A 4 3.228 16.828 2.022 1.00 0.66 H new ATOM 0 HA ALA A 4 6.036 16.099 2.080 1.00 0.60 H new ATOM 0 HB1 ALA A 4 6.296 16.705 4.535 1.00 0.60 H new ATOM 0 HB2 ALA A 4 5.956 18.172 3.587 1.00 0.60 H new ATOM 0 HB3 ALA A 4 4.657 17.398 4.525 1.00 0.60 H new ATOM 60 N LEU A 5 3.547 15.077 3.955 1.00 0.39 N ATOM 61 CA LEU A 5 2.936 13.839 4.486 1.00 0.28 C ATOM 62 C LEU A 5 1.621 13.550 3.777 1.00 0.27 C ATOM 63 O LEU A 5 0.994 12.557 4.055 1.00 0.23 O ATOM 64 CB LEU A 5 2.701 14.114 5.971 1.00 0.25 C ATOM 65 CG LEU A 5 1.469 15.003 6.134 1.00 0.29 C ATOM 66 CD1 LEU A 5 0.249 14.136 6.450 1.00 0.29 C ATOM 67 CD2 LEU A 5 1.702 15.978 7.284 1.00 0.39 C ATOM 0 H LEU A 5 3.071 15.939 4.221 1.00 0.39 H new ATOM 0 HA LEU A 5 3.573 12.968 4.332 1.00 0.28 H new ATOM 0 HB2 LEU A 5 2.560 13.176 6.508 1.00 0.25 H new ATOM 0 HB3 LEU A 5 3.574 14.601 6.405 1.00 0.25 H new ATOM 0 HG LEU A 5 1.294 15.554 5.210 1.00 0.29 H new ATOM 0 HD11 LEU A 5 -0.629 14.772 6.566 1.00 0.29 H new ATOM 0 HD12 LEU A 5 0.082 13.432 5.635 1.00 0.29 H new ATOM 0 HD13 LEU A 5 0.423 13.586 7.375 1.00 0.29 H new ATOM 0 HD21 LEU A 5 0.826 16.615 7.404 1.00 0.39 H new ATOM 0 HD22 LEU A 5 1.875 15.420 8.205 1.00 0.39 H new ATOM 0 HD23 LEU A 5 2.573 16.597 7.066 1.00 0.39 H new ATOM 79 N ILE A 6 1.189 14.398 2.864 1.00 0.35 N ATOM 80 CA ILE A 6 -0.100 14.114 2.147 1.00 0.35 C ATOM 81 C ILE A 6 -0.277 12.596 1.849 1.00 0.34 C ATOM 82 O ILE A 6 -1.368 12.086 2.031 1.00 0.30 O ATOM 83 CB ILE A 6 -0.062 14.956 0.860 1.00 0.51 C ATOM 84 CG1 ILE A 6 -1.118 14.440 -0.138 1.00 0.57 C ATOM 85 CG2 ILE A 6 1.335 14.938 0.227 1.00 0.59 C ATOM 86 CD1 ILE A 6 -0.602 13.218 -0.912 1.00 0.63 C ATOM 0 H ILE A 6 1.664 15.258 2.590 1.00 0.35 H new ATOM 0 HA ILE A 6 -0.959 14.381 2.762 1.00 0.35 H new ATOM 0 HB ILE A 6 -0.295 15.989 1.118 1.00 0.51 H new ATOM 0 HG12 ILE A 6 -2.030 14.176 0.398 1.00 0.57 H new ATOM 0 HG13 ILE A 6 -1.378 15.234 -0.838 1.00 0.57 H new ATOM 0 HG21 ILE A 6 1.331 15.541 -0.681 1.00 0.59 H new ATOM 0 HG22 ILE A 6 2.059 15.347 0.932 1.00 0.59 H new ATOM 0 HG23 ILE A 6 1.609 13.912 -0.020 1.00 0.59 H new ATOM 0 HD11 ILE A 6 -1.369 12.877 -1.608 1.00 0.63 H new ATOM 0 HD12 ILE A 6 0.296 13.491 -1.467 1.00 0.63 H new ATOM 0 HD13 ILE A 6 -0.366 12.417 -0.212 1.00 0.63 H new ATOM 98 N PRO A 7 0.778 11.896 1.427 1.00 0.43 N ATOM 99 CA PRO A 7 0.637 10.432 1.163 1.00 0.50 C ATOM 100 C PRO A 7 0.389 9.655 2.472 1.00 0.44 C ATOM 101 O PRO A 7 -0.032 8.512 2.446 1.00 0.52 O ATOM 102 CB PRO A 7 1.977 10.043 0.538 1.00 0.63 C ATOM 103 CG PRO A 7 2.937 11.070 1.035 1.00 0.60 C ATOM 104 CD PRO A 7 2.159 12.351 1.156 1.00 0.51 C ATOM 0 HA PRO A 7 -0.210 10.200 0.518 1.00 0.50 H new ATOM 0 HB2 PRO A 7 2.279 9.040 0.840 1.00 0.63 H new ATOM 0 HB3 PRO A 7 1.922 10.046 -0.551 1.00 0.63 H new ATOM 0 HG2 PRO A 7 3.356 10.777 1.998 1.00 0.60 H new ATOM 0 HG3 PRO A 7 3.773 11.187 0.346 1.00 0.60 H new ATOM 0 HD2 PRO A 7 2.540 12.977 1.963 1.00 0.51 H new ATOM 0 HD3 PRO A 7 2.214 12.941 0.241 1.00 0.51 H new ATOM 112 N LYS A 8 0.628 10.262 3.618 1.00 0.34 N ATOM 113 CA LYS A 8 0.378 9.552 4.912 1.00 0.36 C ATOM 114 C LYS A 8 -0.990 9.953 5.465 1.00 0.30 C ATOM 115 O LYS A 8 -1.648 9.178 6.128 1.00 0.37 O ATOM 116 CB LYS A 8 1.480 10.018 5.859 1.00 0.35 C ATOM 117 CG LYS A 8 2.629 9.004 5.864 1.00 0.49 C ATOM 118 CD LYS A 8 3.386 9.071 4.533 1.00 0.52 C ATOM 119 CE LYS A 8 2.820 8.026 3.567 1.00 0.55 C ATOM 120 NZ LYS A 8 3.785 6.888 3.620 1.00 0.69 N ATOM 0 H LYS A 8 0.984 11.214 3.708 1.00 0.34 H new ATOM 0 HA LYS A 8 0.384 8.469 4.789 1.00 0.36 H new ATOM 0 HB2 LYS A 8 1.848 10.996 5.549 1.00 0.35 H new ATOM 0 HB3 LYS A 8 1.081 10.133 6.867 1.00 0.35 H new ATOM 0 HG2 LYS A 8 3.308 9.214 6.690 1.00 0.49 H new ATOM 0 HG3 LYS A 8 2.238 7.999 6.021 1.00 0.49 H new ATOM 0 HD2 LYS A 8 3.295 10.068 4.101 1.00 0.52 H new ATOM 0 HD3 LYS A 8 4.448 8.891 4.698 1.00 0.52 H new ATOM 0 HE2 LYS A 8 1.821 7.711 3.868 1.00 0.55 H new ATOM 0 HE3 LYS A 8 2.737 8.426 2.557 1.00 0.55 H new ATOM 0 HZ1 LYS A 8 3.465 6.131 2.983 1.00 0.69 H new ATOM 0 HZ2 LYS A 8 4.726 7.216 3.322 1.00 0.69 H new ATOM 0 HZ3 LYS A 8 3.838 6.523 4.592 1.00 0.69 H new ATOM 134 N ILE A 9 -1.441 11.148 5.170 1.00 0.21 N ATOM 135 CA ILE A 9 -2.785 11.573 5.658 1.00 0.21 C ATOM 136 C ILE A 9 -3.827 10.740 4.936 1.00 0.21 C ATOM 137 O ILE A 9 -4.831 10.351 5.503 1.00 0.25 O ATOM 138 CB ILE A 9 -2.898 13.073 5.334 1.00 0.20 C ATOM 139 CG1 ILE A 9 -3.704 13.773 6.436 1.00 0.32 C ATOM 140 CG2 ILE A 9 -3.595 13.293 3.985 1.00 0.22 C ATOM 141 CD1 ILE A 9 -4.978 12.977 6.735 1.00 0.47 C ATOM 0 H ILE A 9 -0.939 11.842 4.616 1.00 0.21 H new ATOM 0 HA ILE A 9 -2.933 11.424 6.728 1.00 0.21 H new ATOM 0 HB ILE A 9 -1.892 13.489 5.279 1.00 0.20 H new ATOM 0 HG12 ILE A 9 -3.100 13.863 7.339 1.00 0.32 H new ATOM 0 HG13 ILE A 9 -3.962 14.785 6.123 1.00 0.32 H new ATOM 0 HG21 ILE A 9 -3.662 14.361 3.780 1.00 0.22 H new ATOM 0 HG22 ILE A 9 -3.021 12.807 3.196 1.00 0.22 H new ATOM 0 HG23 ILE A 9 -4.598 12.867 4.020 1.00 0.22 H new ATOM 0 HD11 ILE A 9 -5.546 13.479 7.518 1.00 0.47 H new ATOM 0 HD12 ILE A 9 -5.586 12.910 5.833 1.00 0.47 H new ATOM 0 HD13 ILE A 9 -4.711 11.974 7.067 1.00 0.47 H new ATOM 153 N ILE A 10 -3.562 10.389 3.706 1.00 0.20 N ATOM 154 CA ILE A 10 -4.513 9.509 2.999 1.00 0.21 C ATOM 155 C ILE A 10 -4.143 8.056 3.308 1.00 0.25 C ATOM 156 O ILE A 10 -4.539 7.151 2.614 1.00 0.27 O ATOM 157 CB ILE A 10 -4.402 9.815 1.496 1.00 0.23 C ATOM 158 CG1 ILE A 10 -2.964 9.581 1.003 1.00 0.27 C ATOM 159 CG2 ILE A 10 -4.800 11.274 1.243 1.00 0.26 C ATOM 160 CD1 ILE A 10 -2.797 10.169 -0.403 1.00 0.31 C ATOM 0 H ILE A 10 -2.739 10.672 3.174 1.00 0.20 H new ATOM 0 HA ILE A 10 -5.542 9.674 3.317 1.00 0.21 H new ATOM 0 HB ILE A 10 -5.071 9.149 0.951 1.00 0.23 H new ATOM 0 HG12 ILE A 10 -2.254 10.045 1.688 1.00 0.27 H new ATOM 0 HG13 ILE A 10 -2.743 8.514 0.990 1.00 0.27 H new ATOM 0 HG21 ILE A 10 -4.722 11.493 0.178 1.00 0.26 H new ATOM 0 HG22 ILE A 10 -5.827 11.433 1.572 1.00 0.26 H new ATOM 0 HG23 ILE A 10 -4.134 11.934 1.799 1.00 0.26 H new ATOM 0 HD11 ILE A 10 -1.777 10.001 -0.749 1.00 0.31 H new ATOM 0 HD12 ILE A 10 -3.496 9.685 -1.085 1.00 0.31 H new ATOM 0 HD13 ILE A 10 -2.999 11.240 -0.376 1.00 0.31 H new ATOM 172 N SER A 11 -3.403 7.821 4.374 1.00 0.28 N ATOM 173 CA SER A 11 -3.038 6.417 4.729 1.00 0.34 C ATOM 174 C SER A 11 -4.313 5.568 4.758 1.00 0.36 C ATOM 175 O SER A 11 -4.344 4.448 4.283 1.00 0.41 O ATOM 176 CB SER A 11 -2.388 6.494 6.112 1.00 0.37 C ATOM 177 OG SER A 11 -2.203 5.176 6.614 1.00 0.45 O ATOM 0 H SER A 11 -3.042 8.538 5.004 1.00 0.28 H new ATOM 0 HA SER A 11 -2.356 5.960 4.012 1.00 0.34 H new ATOM 0 HB2 SER A 11 -1.430 7.010 6.049 1.00 0.37 H new ATOM 0 HB3 SER A 11 -3.016 7.070 6.791 1.00 0.37 H new ATOM 0 HG SER A 11 -1.488 4.732 6.112 1.00 0.45 H new ATOM 183 N SER A 12 -5.384 6.118 5.270 1.00 0.34 N ATOM 184 CA SER A 12 -6.672 5.360 5.287 1.00 0.36 C ATOM 185 C SER A 12 -7.196 5.197 3.839 1.00 0.35 C ATOM 186 O SER A 12 -7.347 4.081 3.368 1.00 0.38 O ATOM 187 CB SER A 12 -7.622 6.193 6.158 1.00 0.37 C ATOM 188 OG SER A 12 -8.966 5.983 5.736 1.00 0.42 O ATOM 0 H SER A 12 -5.423 7.053 5.675 1.00 0.34 H new ATOM 0 HA SER A 12 -6.570 4.353 5.691 1.00 0.36 H new ATOM 0 HB2 SER A 12 -7.511 5.912 7.205 1.00 0.37 H new ATOM 0 HB3 SER A 12 -7.368 7.250 6.083 1.00 0.37 H new ATOM 0 HG SER A 12 -9.571 6.514 6.295 1.00 0.42 H new ATOM 194 N PRO A 13 -7.437 6.307 3.159 1.00 0.32 N ATOM 195 CA PRO A 13 -7.919 6.256 1.750 1.00 0.32 C ATOM 196 C PRO A 13 -6.753 6.104 0.746 1.00 0.32 C ATOM 197 O PRO A 13 -6.778 6.682 -0.325 1.00 0.33 O ATOM 198 CB PRO A 13 -8.602 7.609 1.569 1.00 0.33 C ATOM 199 CG PRO A 13 -7.950 8.529 2.557 1.00 0.33 C ATOM 200 CD PRO A 13 -7.304 7.688 3.632 1.00 0.30 C ATOM 0 HA PRO A 13 -8.572 5.403 1.566 1.00 0.32 H new ATOM 0 HB2 PRO A 13 -8.478 7.977 0.551 1.00 0.33 H new ATOM 0 HB3 PRO A 13 -9.674 7.534 1.752 1.00 0.33 H new ATOM 0 HG2 PRO A 13 -7.204 9.151 2.062 1.00 0.33 H new ATOM 0 HG3 PRO A 13 -8.688 9.202 2.993 1.00 0.33 H new ATOM 0 HD2 PRO A 13 -6.257 7.959 3.771 1.00 0.30 H new ATOM 0 HD3 PRO A 13 -7.799 7.826 4.593 1.00 0.30 H new ATOM 208 N LEU A 14 -5.733 5.344 1.073 1.00 0.31 N ATOM 209 CA LEU A 14 -4.580 5.188 0.129 1.00 0.32 C ATOM 210 C LEU A 14 -3.648 4.054 0.574 1.00 0.33 C ATOM 211 O LEU A 14 -3.415 3.112 -0.156 1.00 0.35 O ATOM 212 CB LEU A 14 -3.847 6.529 0.214 1.00 0.30 C ATOM 213 CG LEU A 14 -3.090 6.834 -1.077 1.00 0.34 C ATOM 214 CD1 LEU A 14 -2.063 5.736 -1.361 1.00 0.42 C ATOM 215 CD2 LEU A 14 -4.071 6.931 -2.247 1.00 0.44 C ATOM 0 H LEU A 14 -5.650 4.828 1.949 1.00 0.31 H new ATOM 0 HA LEU A 14 -4.908 4.939 -0.880 1.00 0.32 H new ATOM 0 HB2 LEU A 14 -4.564 7.325 0.414 1.00 0.30 H new ATOM 0 HB3 LEU A 14 -3.149 6.511 1.051 1.00 0.30 H new ATOM 0 HG LEU A 14 -2.571 7.785 -0.960 1.00 0.34 H new ATOM 0 HD11 LEU A 14 -1.531 5.966 -2.284 1.00 0.42 H new ATOM 0 HD12 LEU A 14 -1.352 5.680 -0.536 1.00 0.42 H new ATOM 0 HD13 LEU A 14 -2.573 4.779 -1.465 1.00 0.42 H new ATOM 0 HD21 LEU A 14 -3.523 7.149 -3.164 1.00 0.44 H new ATOM 0 HD22 LEU A 14 -4.601 5.985 -2.357 1.00 0.44 H new ATOM 0 HD23 LEU A 14 -4.789 7.729 -2.055 1.00 0.44 H new ATOM 227 N PHE A 15 -3.104 4.144 1.762 1.00 0.33 N ATOM 228 CA PHE A 15 -2.167 3.073 2.246 1.00 0.34 C ATOM 229 C PHE A 15 -2.814 1.700 2.163 1.00 0.32 C ATOM 230 O PHE A 15 -2.215 0.770 1.678 1.00 0.32 O ATOM 231 CB PHE A 15 -1.875 3.395 3.696 1.00 0.37 C ATOM 232 CG PHE A 15 -0.382 3.389 3.943 1.00 0.41 C ATOM 233 CD1 PHE A 15 0.419 2.382 3.391 1.00 0.42 C ATOM 234 CD2 PHE A 15 0.200 4.391 4.729 1.00 0.52 C ATOM 235 CE1 PHE A 15 1.798 2.377 3.623 1.00 0.49 C ATOM 236 CE2 PHE A 15 1.580 4.387 4.961 1.00 0.59 C ATOM 237 CZ PHE A 15 2.379 3.380 4.408 1.00 0.55 C ATOM 0 H PHE A 15 -3.265 4.908 2.418 1.00 0.33 H new ATOM 0 HA PHE A 15 -1.265 3.050 1.634 1.00 0.34 H new ATOM 0 HB2 PHE A 15 -2.289 4.371 3.950 1.00 0.37 H new ATOM 0 HB3 PHE A 15 -2.361 2.665 4.343 1.00 0.37 H new ATOM 0 HD1 PHE A 15 -0.029 1.608 2.785 1.00 0.42 H new ATOM 0 HD2 PHE A 15 -0.417 5.168 5.157 1.00 0.52 H new ATOM 0 HE1 PHE A 15 2.415 1.600 3.197 1.00 0.49 H new ATOM 0 HE2 PHE A 15 2.028 5.161 5.567 1.00 0.59 H new ATOM 0 HZ PHE A 15 3.444 3.377 4.587 1.00 0.55 H new ATOM 247 N LYS A 16 -4.032 1.557 2.626 1.00 0.31 N ATOM 248 CA LYS A 16 -4.696 0.219 2.546 1.00 0.29 C ATOM 249 C LYS A 16 -4.665 -0.287 1.094 1.00 0.28 C ATOM 250 O LYS A 16 -4.738 -1.471 0.845 1.00 0.27 O ATOM 251 CB LYS A 16 -6.127 0.428 3.063 1.00 0.30 C ATOM 252 CG LYS A 16 -7.114 0.580 1.901 1.00 0.30 C ATOM 253 CD LYS A 16 -6.788 1.856 1.125 1.00 0.31 C ATOM 254 CE LYS A 16 -8.081 2.531 0.643 1.00 0.33 C ATOM 255 NZ LYS A 16 -8.815 2.936 1.879 1.00 0.32 N ATOM 0 H LYS A 16 -4.589 2.299 3.051 1.00 0.31 H new ATOM 0 HA LYS A 16 -4.191 -0.539 3.145 1.00 0.29 H new ATOM 0 HB2 LYS A 16 -6.420 -0.418 3.685 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -6.163 1.316 3.694 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -7.053 -0.286 1.242 1.00 0.30 H new ATOM 0 HG3 LYS A 16 -8.135 0.622 2.279 1.00 0.30 H new ATOM 0 HD2 LYS A 16 -6.226 2.542 1.759 1.00 0.31 H new ATOM 0 HD3 LYS A 16 -6.153 1.619 0.271 1.00 0.31 H new ATOM 0 HE2 LYS A 16 -7.861 3.396 0.018 1.00 0.33 H new ATOM 0 HE3 LYS A 16 -8.678 1.847 0.040 1.00 0.33 H new ATOM 0 HZ1 LYS A 16 -9.518 3.664 1.642 1.00 0.32 H new ATOM 0 HZ2 LYS A 16 -9.297 2.108 2.284 1.00 0.32 H new ATOM 0 HZ3 LYS A 16 -8.141 3.318 2.573 1.00 0.32 H new ATOM 269 N THR A 17 -4.498 0.599 0.136 1.00 0.29 N ATOM 270 CA THR A 17 -4.396 0.159 -1.281 1.00 0.29 C ATOM 271 C THR A 17 -2.975 -0.342 -1.466 1.00 0.30 C ATOM 272 O THR A 17 -2.741 -1.383 -2.043 1.00 0.29 O ATOM 273 CB THR A 17 -4.692 1.399 -2.141 1.00 0.32 C ATOM 274 OG1 THR A 17 -5.641 1.050 -3.139 1.00 0.31 O ATOM 275 CG2 THR A 17 -3.414 1.909 -2.819 1.00 0.37 C ATOM 0 H THR A 17 -4.429 1.606 0.282 1.00 0.29 H new ATOM 0 HA THR A 17 -5.089 -0.634 -1.560 1.00 0.29 H new ATOM 0 HB THR A 17 -5.084 2.188 -1.499 1.00 0.32 H new ATOM 0 HG1 THR A 17 -5.838 1.835 -3.692 1.00 0.31 H new ATOM 0 HG21 THR A 17 -3.647 2.786 -3.422 1.00 0.37 H new ATOM 0 HG22 THR A 17 -2.680 2.176 -2.058 1.00 0.37 H new ATOM 0 HG23 THR A 17 -3.005 1.127 -3.459 1.00 0.37 H new ATOM 283 N LEU A 18 -2.027 0.363 -0.893 1.00 0.31 N ATOM 284 CA LEU A 18 -0.628 -0.107 -0.949 1.00 0.32 C ATOM 285 C LEU A 18 -0.565 -1.364 -0.093 1.00 0.30 C ATOM 286 O LEU A 18 0.115 -2.322 -0.410 1.00 0.30 O ATOM 287 CB LEU A 18 0.219 1.018 -0.343 1.00 0.35 C ATOM 288 CG LEU A 18 1.694 0.793 -0.698 1.00 0.54 C ATOM 289 CD1 LEU A 18 2.253 -0.353 0.148 1.00 0.94 C ATOM 290 CD2 LEU A 18 1.822 0.432 -2.183 1.00 0.85 C ATOM 0 H LEU A 18 -2.173 1.240 -0.393 1.00 0.31 H new ATOM 0 HA LEU A 18 -0.271 -0.335 -1.953 1.00 0.32 H new ATOM 0 HB2 LEU A 18 -0.114 1.984 -0.722 1.00 0.35 H new ATOM 0 HB3 LEU A 18 0.093 1.040 0.740 1.00 0.35 H new ATOM 0 HG LEU A 18 2.254 1.707 -0.497 1.00 0.54 H new ATOM 0 HD11 LEU A 18 3.301 -0.513 -0.104 1.00 0.94 H new ATOM 0 HD12 LEU A 18 2.168 -0.100 1.205 1.00 0.94 H new ATOM 0 HD13 LEU A 18 1.688 -1.263 -0.054 1.00 0.94 H new ATOM 0 HD21 LEU A 18 2.872 0.273 -2.430 1.00 0.85 H new ATOM 0 HD22 LEU A 18 1.260 -0.480 -2.386 1.00 0.85 H new ATOM 0 HD23 LEU A 18 1.425 1.245 -2.791 1.00 0.85 H new ATOM 302 N LEU A 19 -1.333 -1.382 0.972 1.00 0.28 N ATOM 303 CA LEU A 19 -1.377 -2.591 1.828 1.00 0.27 C ATOM 304 C LEU A 19 -2.099 -3.684 1.051 1.00 0.24 C ATOM 305 O LEU A 19 -1.648 -4.805 0.993 1.00 0.24 O ATOM 306 CB LEU A 19 -2.162 -2.197 3.071 1.00 0.28 C ATOM 307 CG LEU A 19 -1.220 -2.059 4.274 1.00 0.36 C ATOM 308 CD1 LEU A 19 -0.486 -3.381 4.511 1.00 0.48 C ATOM 309 CD2 LEU A 19 -0.198 -0.952 4.003 1.00 0.43 C ATOM 0 H LEU A 19 -1.926 -0.610 1.277 1.00 0.28 H new ATOM 0 HA LEU A 19 -0.389 -2.958 2.107 1.00 0.27 H new ATOM 0 HB2 LEU A 19 -2.682 -1.255 2.898 1.00 0.28 H new ATOM 0 HB3 LEU A 19 -2.924 -2.948 3.281 1.00 0.28 H new ATOM 0 HG LEU A 19 -1.805 -1.806 5.158 1.00 0.36 H new ATOM 0 HD11 LEU A 19 0.182 -3.278 5.366 1.00 0.48 H new ATOM 0 HD12 LEU A 19 -1.212 -4.170 4.710 1.00 0.48 H new ATOM 0 HD13 LEU A 19 0.095 -3.638 3.626 1.00 0.48 H new ATOM 0 HD21 LEU A 19 0.470 -0.856 4.859 1.00 0.43 H new ATOM 0 HD22 LEU A 19 0.383 -1.203 3.116 1.00 0.43 H new ATOM 0 HD23 LEU A 19 -0.718 -0.008 3.841 1.00 0.43 H new ATOM 321 N SER A 20 -3.191 -3.349 0.394 1.00 0.25 N ATOM 322 CA SER A 20 -3.883 -4.373 -0.440 1.00 0.24 C ATOM 323 C SER A 20 -2.875 -4.828 -1.493 1.00 0.24 C ATOM 324 O SER A 20 -2.793 -5.995 -1.844 1.00 0.24 O ATOM 325 CB SER A 20 -5.070 -3.652 -1.089 1.00 0.27 C ATOM 326 OG SER A 20 -5.539 -4.407 -2.202 1.00 0.38 O ATOM 0 H SER A 20 -3.622 -2.424 0.403 1.00 0.25 H new ATOM 0 HA SER A 20 -4.236 -5.240 0.119 1.00 0.24 H new ATOM 0 HB2 SER A 20 -5.871 -3.522 -0.361 1.00 0.27 H new ATOM 0 HB3 SER A 20 -4.770 -2.656 -1.413 1.00 0.27 H new ATOM 0 HG SER A 20 -6.299 -3.945 -2.614 1.00 0.38 H new ATOM 332 N ALA A 21 -2.068 -3.900 -1.960 1.00 0.27 N ATOM 333 CA ALA A 21 -1.022 -4.245 -2.947 1.00 0.29 C ATOM 334 C ALA A 21 0.019 -5.136 -2.286 1.00 0.28 C ATOM 335 O ALA A 21 0.398 -6.168 -2.805 1.00 0.29 O ATOM 336 CB ALA A 21 -0.406 -2.911 -3.354 1.00 0.33 C ATOM 0 H ALA A 21 -2.099 -2.917 -1.691 1.00 0.27 H new ATOM 0 HA ALA A 21 -1.415 -4.784 -3.809 1.00 0.29 H new ATOM 0 HB1 ALA A 21 0.382 -3.083 -4.087 1.00 0.33 H new ATOM 0 HB2 ALA A 21 -1.175 -2.273 -3.790 1.00 0.33 H new ATOM 0 HB3 ALA A 21 0.016 -2.422 -2.476 1.00 0.33 H new ATOM 342 N VAL A 22 0.458 -4.750 -1.127 1.00 0.27 N ATOM 343 CA VAL A 22 1.458 -5.565 -0.391 1.00 0.27 C ATOM 344 C VAL A 22 0.827 -6.890 0.016 1.00 0.22 C ATOM 345 O VAL A 22 1.423 -7.940 -0.109 1.00 0.23 O ATOM 346 CB VAL A 22 1.794 -4.701 0.809 1.00 0.28 C ATOM 347 CG1 VAL A 22 1.236 -5.318 2.100 1.00 0.27 C ATOM 348 CG2 VAL A 22 3.306 -4.578 0.905 1.00 0.34 C ATOM 0 H VAL A 22 0.165 -3.896 -0.652 1.00 0.27 H new ATOM 0 HA VAL A 22 2.346 -5.820 -0.969 1.00 0.27 H new ATOM 0 HB VAL A 22 1.341 -3.717 0.685 1.00 0.28 H new ATOM 0 HG11 VAL A 22 1.490 -4.681 2.947 1.00 0.27 H new ATOM 0 HG12 VAL A 22 0.152 -5.405 2.023 1.00 0.27 H new ATOM 0 HG13 VAL A 22 1.670 -6.307 2.248 1.00 0.27 H new ATOM 0 HG21 VAL A 22 3.567 -3.959 1.763 1.00 0.34 H new ATOM 0 HG22 VAL A 22 3.745 -5.569 1.025 1.00 0.34 H new ATOM 0 HG23 VAL A 22 3.692 -4.118 -0.005 1.00 0.34 H new ATOM 358 N GLY A 23 -0.401 -6.841 0.454 1.00 0.20 N ATOM 359 CA GLY A 23 -1.115 -8.092 0.823 1.00 0.18 C ATOM 360 C GLY A 23 -1.161 -8.978 -0.419 1.00 0.18 C ATOM 361 O GLY A 23 -1.275 -10.171 -0.334 1.00 0.19 O ATOM 0 H GLY A 23 -0.941 -5.984 0.572 1.00 0.20 H new ATOM 0 HA2 GLY A 23 -0.600 -8.601 1.638 1.00 0.18 H new ATOM 0 HA3 GLY A 23 -2.123 -7.869 1.172 1.00 0.18 H new ATOM 365 N SER A 24 -1.029 -8.385 -1.575 1.00 0.20 N ATOM 366 CA SER A 24 -1.026 -9.174 -2.843 1.00 0.24 C ATOM 367 C SER A 24 0.423 -9.416 -3.294 1.00 0.27 C ATOM 368 O SER A 24 0.722 -10.353 -3.996 1.00 0.31 O ATOM 369 CB SER A 24 -1.772 -8.303 -3.859 1.00 0.27 C ATOM 370 OG SER A 24 -3.070 -7.990 -3.354 1.00 0.28 O ATOM 0 H SER A 24 -0.922 -7.378 -1.697 1.00 0.20 H new ATOM 0 HA SER A 24 -1.498 -10.150 -2.731 1.00 0.24 H new ATOM 0 HB2 SER A 24 -1.213 -7.387 -4.049 1.00 0.27 H new ATOM 0 HB3 SER A 24 -1.857 -8.827 -4.811 1.00 0.27 H new ATOM 0 HG SER A 24 -3.090 -7.055 -3.060 1.00 0.28 H new ATOM 376 N ALA A 25 1.332 -8.588 -2.863 1.00 0.29 N ATOM 377 CA ALA A 25 2.769 -8.772 -3.242 1.00 0.35 C ATOM 378 C ALA A 25 3.459 -9.674 -2.214 1.00 0.33 C ATOM 379 O ALA A 25 4.473 -10.285 -2.484 1.00 0.38 O ATOM 380 CB ALA A 25 3.371 -7.365 -3.230 1.00 0.38 C ATOM 0 H ALA A 25 1.145 -7.786 -2.261 1.00 0.29 H new ATOM 0 HA ALA A 25 2.890 -9.246 -4.216 1.00 0.35 H new ATOM 0 HB1 ALA A 25 4.426 -7.418 -3.499 1.00 0.38 H new ATOM 0 HB2 ALA A 25 2.844 -6.738 -3.949 1.00 0.38 H new ATOM 0 HB3 ALA A 25 3.272 -6.935 -2.233 1.00 0.38 H new ATOM 386 N LEU A 26 2.894 -9.763 -1.042 1.00 0.28 N ATOM 387 CA LEU A 26 3.467 -10.622 0.029 1.00 0.28 C ATOM 388 C LEU A 26 2.681 -11.932 0.085 1.00 0.27 C ATOM 389 O LEU A 26 3.241 -13.005 0.161 1.00 0.32 O ATOM 390 CB LEU A 26 3.269 -9.815 1.315 1.00 0.26 C ATOM 391 CG LEU A 26 4.361 -10.177 2.325 1.00 0.36 C ATOM 392 CD1 LEU A 26 5.172 -8.929 2.675 1.00 0.83 C ATOM 393 CD2 LEU A 26 3.716 -10.739 3.595 1.00 0.88 C ATOM 0 H LEU A 26 2.043 -9.267 -0.778 1.00 0.28 H new ATOM 0 HA LEU A 26 4.515 -10.874 -0.131 1.00 0.28 H new ATOM 0 HB2 LEU A 26 3.303 -8.748 1.095 1.00 0.26 H new ATOM 0 HB3 LEU A 26 2.286 -10.022 1.738 1.00 0.26 H new ATOM 0 HG LEU A 26 5.021 -10.927 1.889 1.00 0.36 H new ATOM 0 HD11 LEU A 26 5.949 -9.190 3.394 1.00 0.83 H new ATOM 0 HD12 LEU A 26 5.633 -8.530 1.772 1.00 0.83 H new ATOM 0 HD13 LEU A 26 4.513 -8.177 3.109 1.00 0.83 H new ATOM 0 HD21 LEU A 26 4.493 -10.997 4.314 1.00 0.88 H new ATOM 0 HD22 LEU A 26 3.054 -9.990 4.029 1.00 0.88 H new ATOM 0 HD23 LEU A 26 3.141 -11.631 3.347 1.00 0.88 H new ATOM 405 N SER A 27 1.377 -11.839 0.033 1.00 0.23 N ATOM 406 CA SER A 27 0.521 -13.060 0.069 1.00 0.24 C ATOM 407 C SER A 27 0.407 -13.677 -1.325 1.00 0.28 C ATOM 408 O SER A 27 0.429 -14.880 -1.482 1.00 0.34 O ATOM 409 CB SER A 27 -0.842 -12.548 0.505 1.00 0.21 C ATOM 410 OG SER A 27 -1.594 -13.615 1.069 1.00 0.27 O ATOM 0 H SER A 27 0.865 -10.959 -0.034 1.00 0.23 H new ATOM 0 HA SER A 27 0.926 -13.826 0.730 1.00 0.24 H new ATOM 0 HB2 SER A 27 -0.724 -11.747 1.235 1.00 0.21 H new ATOM 0 HB3 SER A 27 -1.373 -12.126 -0.348 1.00 0.21 H new ATOM 0 HG SER A 27 -1.892 -14.218 0.356 1.00 0.27 H new ATOM 416 N SER A 28 0.267 -12.858 -2.336 1.00 0.27 N ATOM 417 CA SER A 28 0.123 -13.395 -3.721 1.00 0.32 C ATOM 418 C SER A 28 1.489 -13.513 -4.411 1.00 0.37 C ATOM 419 O SER A 28 1.924 -14.596 -4.753 1.00 0.44 O ATOM 420 CB SER A 28 -0.783 -12.383 -4.425 1.00 0.32 C ATOM 421 OG SER A 28 -1.853 -13.076 -5.059 1.00 0.36 O ATOM 0 H SER A 28 0.246 -11.841 -2.261 1.00 0.27 H new ATOM 0 HA SER A 28 -0.297 -14.401 -3.741 1.00 0.32 H new ATOM 0 HB2 SER A 28 -1.175 -11.665 -3.705 1.00 0.32 H new ATOM 0 HB3 SER A 28 -0.213 -11.817 -5.162 1.00 0.32 H new ATOM 0 HG SER A 28 -2.276 -13.683 -4.416 1.00 0.36 H new ATOM 427 N SER A 29 2.178 -12.417 -4.612 1.00 0.38 N ATOM 428 CA SER A 29 3.523 -12.485 -5.279 1.00 0.45 C ATOM 429 C SER A 29 4.583 -13.103 -4.346 1.00 0.47 C ATOM 430 O SER A 29 5.680 -13.409 -4.772 1.00 0.55 O ATOM 431 CB SER A 29 3.887 -11.039 -5.611 1.00 0.49 C ATOM 432 OG SER A 29 4.848 -11.031 -6.661 1.00 0.57 O ATOM 0 H SER A 29 1.873 -11.481 -4.346 1.00 0.38 H new ATOM 0 HA SER A 29 3.490 -13.116 -6.167 1.00 0.45 H new ATOM 0 HB2 SER A 29 2.997 -10.486 -5.912 1.00 0.49 H new ATOM 0 HB3 SER A 29 4.289 -10.540 -4.729 1.00 0.49 H new ATOM 0 HG SER A 29 5.085 -10.106 -6.880 1.00 0.57 H new ATOM 438 N GLY A 30 4.269 -13.289 -3.084 1.00 0.43 N ATOM 439 CA GLY A 30 5.265 -13.888 -2.137 1.00 0.46 C ATOM 440 C GLY A 30 4.721 -15.200 -1.562 1.00 0.46 C ATOM 441 O GLY A 30 4.942 -15.515 -0.409 1.00 0.51 O ATOM 0 H GLY A 30 3.367 -13.052 -2.670 1.00 0.43 H new ATOM 0 HA2 GLY A 30 6.206 -14.071 -2.655 1.00 0.46 H new ATOM 0 HA3 GLY A 30 5.477 -13.188 -1.329 1.00 0.46 H new ATOM 445 N GLY A 31 4.014 -15.970 -2.354 1.00 0.47 N ATOM 446 CA GLY A 31 3.458 -17.267 -1.847 1.00 0.50 C ATOM 447 C GLY A 31 2.256 -17.693 -2.697 1.00 0.49 C ATOM 448 O GLY A 31 2.159 -18.834 -3.104 1.00 0.56 O ATOM 0 H GLY A 31 3.798 -15.758 -3.328 1.00 0.47 H new ATOM 0 HA2 GLY A 31 4.227 -18.039 -1.879 1.00 0.50 H new ATOM 0 HA3 GLY A 31 3.157 -17.160 -0.805 1.00 0.50 H new ATOM 452 N GLN A 32 1.346 -16.776 -2.951 1.00 0.43 N ATOM 453 CA GLN A 32 0.115 -17.070 -3.766 1.00 0.44 C ATOM 454 C GLN A 32 -0.916 -17.846 -2.935 1.00 0.46 C ATOM 455 O GLN A 32 -0.579 -18.728 -2.165 1.00 0.55 O ATOM 456 CB GLN A 32 0.571 -17.894 -4.978 1.00 0.53 C ATOM 457 CG GLN A 32 -0.528 -17.882 -6.051 1.00 0.55 C ATOM 458 CD GLN A 32 -1.047 -19.305 -6.279 1.00 0.61 C ATOM 459 OE1 GLN A 32 -0.394 -20.107 -6.912 1.00 0.69 O ATOM 460 NE2 GLN A 32 -2.204 -19.655 -5.795 1.00 0.62 N ATOM 0 H GLN A 32 1.406 -15.813 -2.620 1.00 0.43 H new ATOM 0 HA GLN A 32 -0.368 -16.147 -4.086 1.00 0.44 H new ATOM 0 HB2 GLN A 32 1.495 -17.482 -5.384 1.00 0.53 H new ATOM 0 HB3 GLN A 32 0.786 -18.919 -4.674 1.00 0.53 H new ATOM 0 HG2 GLN A 32 -1.346 -17.232 -5.739 1.00 0.55 H new ATOM 0 HG3 GLN A 32 -0.135 -17.475 -6.983 1.00 0.55 H new ATOM 0 HE21 GLN A 32 -2.758 -18.985 -5.262 1.00 0.62 H new ATOM 0 HE22 GLN A 32 -2.557 -20.600 -5.949 1.00 0.62 H new ATOM 469 N GLU A 33 -2.170 -17.519 -3.091 1.00 0.47 N ATOM 470 CA GLU A 33 -3.245 -18.223 -2.324 1.00 0.50 C ATOM 471 C GLU A 33 -4.350 -18.725 -3.272 1.00 0.56 C ATOM 472 O GLU A 33 -5.227 -19.434 -2.804 1.00 0.63 O ATOM 473 CB GLU A 33 -3.789 -17.171 -1.344 1.00 0.45 C ATOM 474 CG GLU A 33 -4.264 -15.921 -2.106 1.00 0.41 C ATOM 475 CD GLU A 33 -3.181 -14.839 -2.070 1.00 0.35 C ATOM 476 OE1 GLU A 33 -2.818 -14.421 -0.981 1.00 0.36 O ATOM 477 OE2 GLU A 33 -2.738 -14.437 -3.137 1.00 0.37 O ATOM 478 OXT GLU A 33 -4.295 -18.400 -4.452 1.00 0.59 O ATOM 0 H GLU A 33 -2.501 -16.789 -3.721 1.00 0.47 H new ATOM 0 HA GLU A 33 -2.870 -19.104 -1.803 1.00 0.50 H new ATOM 0 HB2 GLU A 33 -4.616 -17.591 -0.772 1.00 0.45 H new ATOM 0 HB3 GLU A 33 -3.014 -16.896 -0.629 1.00 0.45 H new ATOM 0 HG2 GLU A 33 -4.495 -16.181 -3.139 1.00 0.41 H new ATOM 0 HG3 GLU A 33 -5.183 -15.541 -1.660 1.00 0.41 H new TER 485 GLU A 33