USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 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 NoAdj-H: A 22 HIS HE2 : A 22 HIS NE2 : A 29 ZNZN :(H bumps) USER MOD Single : A 1 SER N :NH3+ -145:sc= 1.17 (180deg=0.948) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 CYS SG : rot 27:sc= 0.0491 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.265 X(o=-0.26,f=-0.19) USER MOD Single : A 11 TYR OH : rot 130:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 16 MET CE :methyl -139:sc= 0 (180deg=-2.14!) USER MOD Single : A 18 THR OG1 : rot 136:sc= 1.16 USER MOD Single : A 20 GLN : amide:sc= -0.0124 X(o=-0.012,f=-0.073) USER MOD Single : A 24 MET CE :methyl 163:sc= -0.0344 (180deg=-0.381) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.052 -1.050 7.180 1.00 3.20 N ATOM 2 CA SER A 1 10.096 -0.113 7.810 1.00 2.99 C ATOM 3 C SER A 1 9.572 0.894 6.787 1.00 2.52 C ATOM 4 O SER A 1 8.407 1.284 6.837 1.00 3.05 O ATOM 5 CB SER A 1 10.774 0.624 8.961 1.00 3.55 C ATOM 6 OG SER A 1 11.514 -0.272 9.779 1.00 4.03 O ATOM 0 H1 SER A 1 10.951 -1.991 7.611 1.00 3.20 H new ATOM 0 H2 SER A 1 10.856 -1.113 6.161 1.00 3.20 H new ATOM 0 H3 SER A 1 12.022 -0.705 7.325 1.00 3.20 H new ATOM 0 HA SER A 1 9.253 -0.687 8.194 1.00 2.99 H new ATOM 0 HB2 SER A 1 11.438 1.391 8.564 1.00 3.55 H new ATOM 0 HB3 SER A 1 10.022 1.134 9.563 1.00 3.55 H new ATOM 0 HG SER A 1 11.940 0.226 10.508 1.00 4.03 H new ATOM 14 N SER A 2 10.428 1.301 5.845 1.00 2.12 N ATOM 15 CA SER A 2 10.024 2.228 4.792 1.00 2.22 C ATOM 16 C SER A 2 9.361 1.465 3.645 1.00 1.61 C ATOM 17 O SER A 2 9.252 1.954 2.523 1.00 1.98 O ATOM 18 CB SER A 2 11.238 3.005 4.284 1.00 3.08 C ATOM 19 OG SER A 2 11.877 3.696 5.343 1.00 3.68 O ATOM 0 H SER A 2 11.402 1.002 5.793 1.00 2.12 H new ATOM 0 HA SER A 2 9.303 2.936 5.201 1.00 2.22 H new ATOM 0 HB2 SER A 2 11.943 2.319 3.815 1.00 3.08 H new ATOM 0 HB3 SER A 2 10.926 3.715 3.518 1.00 3.08 H new ATOM 0 HG SER A 2 12.652 4.184 4.994 1.00 3.68 H new ATOM 25 N ASP A 3 8.941 0.249 3.946 1.00 1.03 N ATOM 26 CA ASP A 3 8.232 -0.591 3.003 1.00 0.69 C ATOM 27 C ASP A 3 6.780 -0.740 3.433 1.00 0.55 C ATOM 28 O ASP A 3 6.468 -1.438 4.396 1.00 0.78 O ATOM 29 CB ASP A 3 8.912 -1.961 2.886 1.00 1.09 C ATOM 30 CG ASP A 3 9.241 -2.581 4.237 1.00 1.57 C ATOM 31 OD1 ASP A 3 10.151 -2.080 4.930 1.00 2.14 O ATOM 32 OD2 ASP A 3 8.573 -3.573 4.616 1.00 2.06 O ATOM 0 H ASP A 3 9.084 -0.184 4.858 1.00 1.03 H new ATOM 0 HA ASP A 3 8.257 -0.120 2.020 1.00 0.69 H new ATOM 0 HB2 ASP A 3 8.261 -2.637 2.331 1.00 1.09 H new ATOM 0 HB3 ASP A 3 9.830 -1.856 2.308 1.00 1.09 H new ATOM 37 N PHE A 4 5.904 -0.045 2.734 1.00 0.35 N ATOM 38 CA PHE A 4 4.481 -0.088 3.018 1.00 0.29 C ATOM 39 C PHE A 4 3.813 -1.122 2.126 1.00 0.35 C ATOM 40 O PHE A 4 3.471 -0.838 0.979 1.00 0.74 O ATOM 41 CB PHE A 4 3.846 1.289 2.794 1.00 0.38 C ATOM 42 CG PHE A 4 4.285 2.328 3.783 1.00 0.39 C ATOM 43 CD1 PHE A 4 5.459 3.038 3.588 1.00 0.44 C ATOM 44 CD2 PHE A 4 3.527 2.591 4.912 1.00 0.56 C ATOM 45 CE1 PHE A 4 5.867 3.992 4.499 1.00 0.49 C ATOM 46 CE2 PHE A 4 3.928 3.545 5.827 1.00 0.63 C ATOM 47 CZ PHE A 4 5.102 4.244 5.622 1.00 0.54 C ATOM 0 H PHE A 4 6.156 0.564 1.955 1.00 0.35 H new ATOM 0 HA PHE A 4 4.339 -0.367 4.062 1.00 0.29 H new ATOM 0 HB2 PHE A 4 4.090 1.632 1.789 1.00 0.38 H new ATOM 0 HB3 PHE A 4 2.762 1.191 2.842 1.00 0.38 H new ATOM 0 HD1 PHE A 4 6.062 2.843 2.713 1.00 0.44 H new ATOM 0 HD2 PHE A 4 2.611 2.043 5.079 1.00 0.56 H new ATOM 0 HE1 PHE A 4 6.783 4.540 4.334 1.00 0.49 H new ATOM 0 HE2 PHE A 4 3.325 3.744 6.701 1.00 0.63 H new ATOM 0 HZ PHE A 4 5.421 4.986 6.338 1.00 0.54 H new ATOM 57 N CYS A 5 3.657 -2.330 2.637 1.00 0.27 N ATOM 58 CA CYS A 5 3.089 -3.410 1.853 1.00 0.27 C ATOM 59 C CYS A 5 1.575 -3.442 2.006 1.00 0.23 C ATOM 60 O CYS A 5 1.045 -3.187 3.090 1.00 0.29 O ATOM 61 CB CYS A 5 3.693 -4.754 2.276 1.00 0.35 C ATOM 62 SG CYS A 5 3.421 -5.174 4.015 1.00 1.48 S ATOM 0 H CYS A 5 3.915 -2.587 3.590 1.00 0.27 H new ATOM 0 HA CYS A 5 3.328 -3.235 0.804 1.00 0.27 H new ATOM 0 HB2 CYS A 5 3.270 -5.542 1.653 1.00 0.35 H new ATOM 0 HB3 CYS A 5 4.765 -4.735 2.082 1.00 0.35 H new ATOM 0 HG CYS A 5 2.339 -4.590 4.438 1.00 1.48 H new ATOM 68 N CYS A 6 0.879 -3.729 0.916 1.00 0.22 N ATOM 69 CA CYS A 6 -0.560 -3.900 0.969 1.00 0.22 C ATOM 70 C CYS A 6 -0.876 -5.252 1.589 1.00 0.21 C ATOM 71 O CYS A 6 -0.523 -6.288 1.031 1.00 0.22 O ATOM 72 CB CYS A 6 -1.180 -3.806 -0.428 1.00 0.23 C ATOM 73 SG CYS A 6 -2.986 -3.954 -0.438 1.00 0.26 S ATOM 0 H CYS A 6 1.288 -3.847 -0.011 1.00 0.22 H new ATOM 0 HA CYS A 6 -0.987 -3.102 1.577 1.00 0.22 H new ATOM 0 HB2 CYS A 6 -0.900 -2.852 -0.876 1.00 0.23 H new ATOM 0 HB3 CYS A 6 -0.757 -4.590 -1.057 1.00 0.23 H new ATOM 78 N PRO A 7 -1.544 -5.258 2.747 1.00 0.28 N ATOM 79 CA PRO A 7 -1.810 -6.486 3.501 1.00 0.33 C ATOM 80 C PRO A 7 -2.646 -7.480 2.704 1.00 0.33 C ATOM 81 O PRO A 7 -2.537 -8.693 2.885 1.00 0.56 O ATOM 82 CB PRO A 7 -2.587 -6.003 4.733 1.00 0.46 C ATOM 83 CG PRO A 7 -2.326 -4.536 4.817 1.00 0.54 C ATOM 84 CD PRO A 7 -2.102 -4.068 3.410 1.00 0.39 C ATOM 0 HA PRO A 7 -0.889 -7.014 3.749 1.00 0.33 H new ATOM 0 HB2 PRO A 7 -3.653 -6.207 4.630 1.00 0.46 H new ATOM 0 HB3 PRO A 7 -2.250 -6.514 5.635 1.00 0.46 H new ATOM 0 HG2 PRO A 7 -3.170 -4.016 5.270 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -1.454 -4.331 5.439 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -3.031 -3.743 2.941 1.00 0.39 H new ATOM 0 HD3 PRO A 7 -1.413 -3.224 3.371 1.00 0.39 H new ATOM 92 N LYS A 8 -3.458 -6.955 1.801 1.00 0.34 N ATOM 93 CA LYS A 8 -4.381 -7.772 1.026 1.00 0.39 C ATOM 94 C LYS A 8 -3.818 -8.084 -0.357 1.00 0.34 C ATOM 95 O LYS A 8 -4.528 -8.570 -1.235 1.00 0.49 O ATOM 96 CB LYS A 8 -5.719 -7.043 0.915 1.00 0.58 C ATOM 97 CG LYS A 8 -6.310 -6.718 2.278 1.00 0.77 C ATOM 98 CD LYS A 8 -7.576 -5.883 2.186 1.00 1.12 C ATOM 99 CE LYS A 8 -8.147 -5.634 3.572 1.00 1.47 C ATOM 100 NZ LYS A 8 -9.317 -4.715 3.561 1.00 1.51 N ATOM 0 H LYS A 8 -3.497 -5.959 1.585 1.00 0.34 H new ATOM 0 HA LYS A 8 -4.526 -8.724 1.536 1.00 0.39 H new ATOM 0 HB2 LYS A 8 -5.583 -6.121 0.351 1.00 0.58 H new ATOM 0 HB3 LYS A 8 -6.421 -7.659 0.354 1.00 0.58 H new ATOM 0 HG2 LYS A 8 -6.530 -7.647 2.804 1.00 0.77 H new ATOM 0 HG3 LYS A 8 -5.569 -6.183 2.872 1.00 0.77 H new ATOM 0 HD2 LYS A 8 -7.358 -4.932 1.699 1.00 1.12 H new ATOM 0 HD3 LYS A 8 -8.313 -6.396 1.568 1.00 1.12 H new ATOM 0 HE2 LYS A 8 -8.443 -6.586 4.013 1.00 1.47 H new ATOM 0 HE3 LYS A 8 -7.369 -5.215 4.210 1.00 1.47 H new ATOM 0 HZ1 LYS A 8 -9.664 -4.583 4.533 1.00 1.51 H new ATOM 0 HZ2 LYS A 8 -9.033 -3.796 3.166 1.00 1.51 H new ATOM 0 HZ3 LYS A 8 -10.074 -5.123 2.976 1.00 1.51 H new ATOM 114 N CYS A 9 -2.532 -7.798 -0.540 1.00 0.26 N ATOM 115 CA CYS A 9 -1.843 -8.073 -1.798 1.00 0.33 C ATOM 116 C CYS A 9 -0.393 -8.478 -1.530 1.00 0.38 C ATOM 117 O CYS A 9 0.020 -8.596 -0.379 1.00 0.41 O ATOM 118 CB CYS A 9 -1.863 -6.838 -2.705 1.00 0.38 C ATOM 119 SG CYS A 9 -3.526 -6.264 -3.185 1.00 0.40 S ATOM 0 H CYS A 9 -1.941 -7.372 0.174 1.00 0.26 H new ATOM 0 HA CYS A 9 -2.363 -8.891 -2.297 1.00 0.33 H new ATOM 0 HB2 CYS A 9 -1.346 -6.024 -2.197 1.00 0.38 H new ATOM 0 HB3 CYS A 9 -1.296 -7.060 -3.609 1.00 0.38 H new ATOM 124 N GLN A 10 0.372 -8.705 -2.590 1.00 0.49 N ATOM 125 CA GLN A 10 1.803 -8.962 -2.459 1.00 0.57 C ATOM 126 C GLN A 10 2.594 -7.707 -2.836 1.00 0.59 C ATOM 127 O GLN A 10 3.825 -7.723 -2.903 1.00 1.12 O ATOM 128 CB GLN A 10 2.241 -10.128 -3.356 1.00 0.69 C ATOM 129 CG GLN A 10 1.855 -11.525 -2.866 1.00 1.25 C ATOM 130 CD GLN A 10 0.361 -11.797 -2.884 1.00 2.06 C ATOM 131 OE1 GLN A 10 -0.200 -12.195 -3.907 1.00 2.89 O ATOM 132 NE2 GLN A 10 -0.283 -11.638 -1.742 1.00 2.55 N ATOM 0 H GLN A 10 0.027 -8.717 -3.550 1.00 0.49 H new ATOM 0 HA GLN A 10 2.004 -9.228 -1.421 1.00 0.57 H new ATOM 0 HB2 GLN A 10 1.813 -9.980 -4.347 1.00 0.69 H new ATOM 0 HB3 GLN A 10 3.325 -10.089 -3.468 1.00 0.69 H new ATOM 0 HG2 GLN A 10 2.356 -12.268 -3.487 1.00 1.25 H new ATOM 0 HG3 GLN A 10 2.225 -11.657 -1.849 1.00 1.25 H new ATOM 0 HE21 GLN A 10 0.216 -11.306 -0.917 1.00 2.55 H new ATOM 0 HE22 GLN A 10 -1.280 -11.847 -1.685 1.00 2.55 H new ATOM 141 N TYR A 11 1.869 -6.620 -3.073 1.00 0.33 N ATOM 142 CA TYR A 11 2.467 -5.365 -3.512 1.00 0.30 C ATOM 143 C TYR A 11 3.048 -4.593 -2.335 1.00 0.26 C ATOM 144 O TYR A 11 2.400 -4.446 -1.296 1.00 0.28 O ATOM 145 CB TYR A 11 1.413 -4.512 -4.224 1.00 0.33 C ATOM 146 CG TYR A 11 1.926 -3.177 -4.731 1.00 0.36 C ATOM 147 CD1 TYR A 11 2.526 -3.066 -5.982 1.00 0.45 C ATOM 148 CD2 TYR A 11 1.811 -2.031 -3.956 1.00 0.34 C ATOM 149 CE1 TYR A 11 2.998 -1.851 -6.441 1.00 0.51 C ATOM 150 CE2 TYR A 11 2.280 -0.813 -4.410 1.00 0.40 C ATOM 151 CZ TYR A 11 2.862 -0.732 -5.671 1.00 0.48 C ATOM 152 OH TYR A 11 3.340 0.485 -6.105 1.00 0.56 O ATOM 0 H TYR A 11 0.855 -6.583 -2.967 1.00 0.33 H new ATOM 0 HA TYR A 11 3.279 -5.595 -4.202 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.014 -5.078 -5.066 1.00 0.33 H new ATOM 0 HB3 TYR A 11 0.585 -4.333 -3.539 1.00 0.33 H new ATOM 0 HD1 TYR A 11 2.624 -3.943 -6.604 1.00 0.45 H new ATOM 0 HD2 TYR A 11 1.347 -2.092 -2.982 1.00 0.34 H new ATOM 0 HE1 TYR A 11 3.474 -1.787 -7.408 1.00 0.51 H new ATOM 0 HE2 TYR A 11 2.195 0.068 -3.791 1.00 0.40 H new ATOM 0 HH TYR A 11 2.638 1.163 -6.014 1.00 0.56 H new ATOM 162 N GLN A 12 4.262 -4.092 -2.511 1.00 0.27 N ATOM 163 CA GLN A 12 4.918 -3.291 -1.489 1.00 0.28 C ATOM 164 C GLN A 12 5.271 -1.913 -2.048 1.00 0.28 C ATOM 165 O GLN A 12 5.817 -1.804 -3.145 1.00 0.39 O ATOM 166 CB GLN A 12 6.187 -3.988 -0.990 1.00 0.38 C ATOM 167 CG GLN A 12 5.951 -5.403 -0.484 1.00 1.20 C ATOM 168 CD GLN A 12 7.187 -6.005 0.154 1.00 1.43 C ATOM 169 OE1 GLN A 12 7.401 -5.872 1.357 1.00 1.92 O ATOM 170 NE2 GLN A 12 8.007 -6.670 -0.643 1.00 1.97 N ATOM 0 H GLN A 12 4.815 -4.227 -3.357 1.00 0.27 H new ATOM 0 HA GLN A 12 4.231 -3.173 -0.651 1.00 0.28 H new ATOM 0 HB2 GLN A 12 6.916 -4.018 -1.800 1.00 0.38 H new ATOM 0 HB3 GLN A 12 6.626 -3.394 -0.188 1.00 0.38 H new ATOM 0 HG2 GLN A 12 5.138 -5.395 0.242 1.00 1.20 H new ATOM 0 HG3 GLN A 12 5.631 -6.033 -1.314 1.00 1.20 H new ATOM 0 HE21 GLN A 12 7.793 -6.758 -1.636 1.00 1.97 H new ATOM 0 HE22 GLN A 12 8.853 -7.095 -0.264 1.00 1.97 H new ATOM 179 N ALA A 13 4.940 -0.872 -1.298 1.00 0.25 N ATOM 180 CA ALA A 13 5.241 0.495 -1.700 1.00 0.27 C ATOM 181 C ALA A 13 6.383 1.058 -0.859 1.00 0.27 C ATOM 182 O ALA A 13 6.507 0.733 0.315 1.00 0.30 O ATOM 183 CB ALA A 13 4.003 1.369 -1.557 1.00 0.30 C ATOM 0 H ALA A 13 4.460 -0.949 -0.402 1.00 0.25 H new ATOM 0 HA ALA A 13 5.549 0.490 -2.745 1.00 0.27 H new ATOM 0 HB1 ALA A 13 4.240 2.389 -1.860 1.00 0.30 H new ATOM 0 HB2 ALA A 13 3.207 0.978 -2.190 1.00 0.30 H new ATOM 0 HB3 ALA A 13 3.674 1.367 -0.518 1.00 0.30 H new ATOM 189 N PRO A 14 7.240 1.905 -1.446 1.00 0.33 N ATOM 190 CA PRO A 14 8.377 2.496 -0.736 1.00 0.36 C ATOM 191 C PRO A 14 8.000 3.737 0.071 1.00 0.30 C ATOM 192 O PRO A 14 8.848 4.347 0.727 1.00 0.49 O ATOM 193 CB PRO A 14 9.321 2.871 -1.874 1.00 0.52 C ATOM 194 CG PRO A 14 8.420 3.197 -3.018 1.00 0.57 C ATOM 195 CD PRO A 14 7.188 2.338 -2.856 1.00 0.47 C ATOM 0 HA PRO A 14 8.800 1.811 -0.001 1.00 0.36 H new ATOM 0 HB2 PRO A 14 9.946 3.723 -1.606 1.00 0.52 H new ATOM 0 HB3 PRO A 14 9.992 2.048 -2.120 1.00 0.52 H new ATOM 0 HG2 PRO A 14 8.158 4.255 -3.015 1.00 0.57 H new ATOM 0 HG3 PRO A 14 8.912 2.993 -3.969 1.00 0.57 H new ATOM 0 HD2 PRO A 14 6.278 2.900 -3.068 1.00 0.47 H new ATOM 0 HD3 PRO A 14 7.202 1.486 -3.536 1.00 0.47 H new ATOM 203 N ASP A 15 6.727 4.109 0.025 1.00 0.31 N ATOM 204 CA ASP A 15 6.255 5.311 0.701 1.00 0.33 C ATOM 205 C ASP A 15 4.755 5.227 0.974 1.00 0.25 C ATOM 206 O ASP A 15 4.084 4.297 0.520 1.00 0.29 O ATOM 207 CB ASP A 15 6.558 6.556 -0.135 1.00 0.51 C ATOM 208 CG ASP A 15 5.878 6.530 -1.487 1.00 1.09 C ATOM 209 OD1 ASP A 15 4.726 7.002 -1.594 1.00 1.18 O ATOM 210 OD2 ASP A 15 6.484 6.029 -2.453 1.00 1.93 O ATOM 0 H ASP A 15 6.002 3.595 -0.474 1.00 0.31 H new ATOM 0 HA ASP A 15 6.782 5.386 1.652 1.00 0.33 H new ATOM 0 HB2 ASP A 15 6.237 7.443 0.412 1.00 0.51 H new ATOM 0 HB3 ASP A 15 7.635 6.641 -0.276 1.00 0.51 H new ATOM 215 N MET A 16 4.240 6.211 1.707 1.00 0.30 N ATOM 216 CA MET A 16 2.836 6.227 2.110 1.00 0.34 C ATOM 217 C MET A 16 1.927 6.567 0.932 1.00 0.31 C ATOM 218 O MET A 16 0.887 5.942 0.742 1.00 0.31 O ATOM 219 CB MET A 16 2.593 7.252 3.228 1.00 0.52 C ATOM 220 CG MET A 16 3.541 7.141 4.411 1.00 1.06 C ATOM 221 SD MET A 16 5.183 7.802 4.057 1.00 1.40 S ATOM 222 CE MET A 16 5.952 7.644 5.664 1.00 2.26 C ATOM 0 H MET A 16 4.778 7.013 2.036 1.00 0.30 H new ATOM 0 HA MET A 16 2.600 5.227 2.474 1.00 0.34 H new ATOM 0 HB2 MET A 16 2.675 8.254 2.807 1.00 0.52 H new ATOM 0 HB3 MET A 16 1.570 7.140 3.588 1.00 0.52 H new ATOM 0 HG2 MET A 16 3.116 7.673 5.262 1.00 1.06 H new ATOM 0 HG3 MET A 16 3.631 6.094 4.702 1.00 1.06 H new ATOM 0 HE1 MET A 16 6.550 8.532 5.870 1.00 2.26 H new ATOM 0 HE2 MET A 16 5.181 7.541 6.428 1.00 2.26 H new ATOM 0 HE3 MET A 16 6.594 6.763 5.675 1.00 2.26 H new ATOM 232 N ASP A 17 2.333 7.556 0.142 1.00 0.35 N ATOM 233 CA ASP A 17 1.497 8.073 -0.942 1.00 0.42 C ATOM 234 C ASP A 17 1.223 6.994 -1.983 1.00 0.31 C ATOM 235 O ASP A 17 0.088 6.817 -2.426 1.00 0.27 O ATOM 236 CB ASP A 17 2.175 9.275 -1.602 1.00 0.60 C ATOM 237 CG ASP A 17 1.287 9.969 -2.620 1.00 1.31 C ATOM 238 OD1 ASP A 17 1.242 9.528 -3.785 1.00 2.14 O ATOM 239 OD2 ASP A 17 0.642 10.979 -2.261 1.00 1.58 O ATOM 0 H ASP A 17 3.238 8.018 0.231 1.00 0.35 H new ATOM 0 HA ASP A 17 0.544 8.387 -0.516 1.00 0.42 H new ATOM 0 HB2 ASP A 17 2.464 9.990 -0.832 1.00 0.60 H new ATOM 0 HB3 ASP A 17 3.091 8.945 -2.092 1.00 0.60 H new ATOM 244 N THR A 18 2.268 6.267 -2.356 1.00 0.34 N ATOM 245 CA THR A 18 2.141 5.165 -3.300 1.00 0.34 C ATOM 246 C THR A 18 1.155 4.115 -2.779 1.00 0.24 C ATOM 247 O THR A 18 0.356 3.560 -3.543 1.00 0.26 O ATOM 248 CB THR A 18 3.511 4.508 -3.571 1.00 0.43 C ATOM 249 OG1 THR A 18 4.429 5.484 -4.081 1.00 0.58 O ATOM 250 CG2 THR A 18 3.389 3.363 -4.567 1.00 0.51 C ATOM 0 H THR A 18 3.217 6.422 -2.017 1.00 0.34 H new ATOM 0 HA THR A 18 1.760 5.573 -4.236 1.00 0.34 H new ATOM 0 HB THR A 18 3.881 4.107 -2.627 1.00 0.43 H new ATOM 0 HG1 THR A 18 5.296 5.383 -3.635 1.00 0.58 H new ATOM 0 HG21 THR A 18 4.371 2.922 -4.736 1.00 0.51 H new ATOM 0 HG22 THR A 18 2.714 2.605 -4.169 1.00 0.51 H new ATOM 0 HG23 THR A 18 2.994 3.741 -5.510 1.00 0.51 H new ATOM 258 N LEU A 19 1.189 3.867 -1.470 1.00 0.20 N ATOM 259 CA LEU A 19 0.269 2.919 -0.854 1.00 0.19 C ATOM 260 C LEU A 19 -1.136 3.506 -0.813 1.00 0.18 C ATOM 261 O LEU A 19 -2.118 2.790 -0.985 1.00 0.22 O ATOM 262 CB LEU A 19 0.711 2.556 0.566 1.00 0.26 C ATOM 263 CG LEU A 19 -0.104 1.434 1.212 1.00 0.33 C ATOM 264 CD1 LEU A 19 0.261 0.092 0.598 1.00 0.43 C ATOM 265 CD2 LEU A 19 0.097 1.414 2.718 1.00 0.46 C ATOM 0 H LEU A 19 1.841 4.308 -0.821 1.00 0.20 H new ATOM 0 HA LEU A 19 0.272 2.012 -1.458 1.00 0.19 H new ATOM 0 HB2 LEU A 19 1.760 2.260 0.543 1.00 0.26 H new ATOM 0 HB3 LEU A 19 0.644 3.445 1.193 1.00 0.26 H new ATOM 0 HG LEU A 19 -1.160 1.624 1.020 1.00 0.33 H new ATOM 0 HD11 LEU A 19 -0.328 -0.696 1.069 1.00 0.43 H new ATOM 0 HD12 LEU A 19 0.051 0.112 -0.471 1.00 0.43 H new ATOM 0 HD13 LEU A 19 1.322 -0.104 0.756 1.00 0.43 H new ATOM 0 HD21 LEU A 19 -0.493 0.607 3.153 1.00 0.46 H new ATOM 0 HD22 LEU A 19 1.152 1.254 2.942 1.00 0.46 H new ATOM 0 HD23 LEU A 19 -0.223 2.366 3.140 1.00 0.46 H new ATOM 277 N GLN A 20 -1.217 4.813 -0.585 1.00 0.19 N ATOM 278 CA GLN A 20 -2.493 5.519 -0.549 1.00 0.25 C ATOM 279 C GLN A 20 -3.239 5.344 -1.870 1.00 0.23 C ATOM 280 O GLN A 20 -4.461 5.198 -1.896 1.00 0.33 O ATOM 281 CB GLN A 20 -2.266 7.009 -0.277 1.00 0.35 C ATOM 282 CG GLN A 20 -3.553 7.809 -0.168 1.00 0.94 C ATOM 283 CD GLN A 20 -4.357 7.445 1.065 1.00 1.53 C ATOM 284 OE1 GLN A 20 -5.168 6.519 1.043 1.00 1.95 O ATOM 285 NE2 GLN A 20 -4.157 8.193 2.137 1.00 2.46 N ATOM 0 H GLN A 20 -0.406 5.409 -0.421 1.00 0.19 H new ATOM 0 HA GLN A 20 -3.096 5.097 0.255 1.00 0.25 H new ATOM 0 HB2 GLN A 20 -1.700 7.119 0.648 1.00 0.35 H new ATOM 0 HB3 GLN A 20 -1.655 7.427 -1.077 1.00 0.35 H new ATOM 0 HG2 GLN A 20 -3.316 8.873 -0.143 1.00 0.94 H new ATOM 0 HG3 GLN A 20 -4.160 7.639 -1.057 1.00 0.94 H new ATOM 0 HE21 GLN A 20 -3.474 8.950 2.110 1.00 2.46 H new ATOM 0 HE22 GLN A 20 -4.685 8.013 2.991 1.00 2.46 H new ATOM 294 N ILE A 21 -2.492 5.364 -2.963 1.00 0.19 N ATOM 295 CA ILE A 21 -3.066 5.164 -4.281 1.00 0.26 C ATOM 296 C ILE A 21 -3.449 3.702 -4.483 1.00 0.26 C ATOM 297 O ILE A 21 -4.564 3.395 -4.911 1.00 0.35 O ATOM 298 CB ILE A 21 -2.087 5.603 -5.388 1.00 0.34 C ATOM 299 CG1 ILE A 21 -1.766 7.089 -5.235 1.00 0.39 C ATOM 300 CG2 ILE A 21 -2.668 5.318 -6.768 1.00 0.46 C ATOM 301 CD1 ILE A 21 -0.817 7.622 -6.290 1.00 0.54 C ATOM 0 H ILE A 21 -1.484 5.517 -2.961 1.00 0.19 H new ATOM 0 HA ILE A 21 -3.962 5.781 -4.347 1.00 0.26 H new ATOM 0 HB ILE A 21 -1.165 5.030 -5.288 1.00 0.34 H new ATOM 0 HG12 ILE A 21 -2.695 7.658 -5.275 1.00 0.39 H new ATOM 0 HG13 ILE A 21 -1.331 7.258 -4.250 1.00 0.39 H new ATOM 0 HG21 ILE A 21 -1.960 5.636 -7.534 1.00 0.46 H new ATOM 0 HG22 ILE A 21 -2.857 4.249 -6.870 1.00 0.46 H new ATOM 0 HG23 ILE A 21 -3.603 5.865 -6.889 1.00 0.46 H new ATOM 0 HD11 ILE A 21 -0.637 8.683 -6.115 1.00 0.54 H new ATOM 0 HD12 ILE A 21 0.127 7.080 -6.237 1.00 0.54 H new ATOM 0 HD13 ILE A 21 -1.258 7.487 -7.278 1.00 0.54 H new ATOM 313 N HIS A 22 -2.526 2.808 -4.152 1.00 0.22 N ATOM 314 CA HIS A 22 -2.755 1.377 -4.301 1.00 0.26 C ATOM 315 C HIS A 22 -3.953 0.934 -3.465 1.00 0.33 C ATOM 316 O HIS A 22 -4.841 0.231 -3.956 1.00 0.44 O ATOM 317 CB HIS A 22 -1.500 0.590 -3.897 1.00 0.24 C ATOM 318 CG HIS A 22 -1.661 -0.895 -4.007 1.00 0.24 C ATOM 319 ND1 HIS A 22 -1.423 -1.614 -5.156 1.00 0.25 N ATOM 320 CD2 HIS A 22 -2.049 -1.798 -3.075 1.00 0.28 C ATOM 321 CE1 HIS A 22 -1.674 -2.902 -4.897 1.00 0.27 C ATOM 322 NE2 HIS A 22 -2.057 -3.069 -3.643 1.00 0.29 N ATOM 0 H HIS A 22 -1.609 3.050 -3.777 1.00 0.22 H new ATOM 0 HA HIS A 22 -2.973 1.171 -5.349 1.00 0.26 H new ATOM 0 HB2 HIS A 22 -0.667 0.904 -4.526 1.00 0.24 H new ATOM 0 HB3 HIS A 22 -1.238 0.843 -2.870 1.00 0.24 H new ATOM 0 HD1 HIS A 22 -1.110 -1.232 -6.048 1.00 0.25 H new ATOM 0 HD2 HIS A 22 -2.311 -1.568 -2.053 1.00 0.28 H new ATOM 0 HE1 HIS A 22 -1.577 -3.700 -5.618 1.00 0.27 H new ATOM 330 N VAL A 23 -3.984 1.362 -2.211 1.00 0.32 N ATOM 331 CA VAL A 23 -5.061 1.002 -1.305 1.00 0.46 C ATOM 332 C VAL A 23 -6.101 2.129 -1.251 1.00 0.65 C ATOM 333 O VAL A 23 -6.701 2.401 -0.211 1.00 1.13 O ATOM 334 CB VAL A 23 -4.524 0.677 0.118 1.00 0.47 C ATOM 335 CG1 VAL A 23 -5.607 0.048 0.987 1.00 1.29 C ATOM 336 CG2 VAL A 23 -3.313 -0.248 0.039 1.00 1.39 C ATOM 0 H VAL A 23 -3.270 1.962 -1.798 1.00 0.32 H new ATOM 0 HA VAL A 23 -5.538 0.099 -1.686 1.00 0.46 H new ATOM 0 HB VAL A 23 -4.220 1.617 0.578 1.00 0.47 H new ATOM 0 HG11 VAL A 23 -5.201 -0.168 1.975 1.00 1.29 H new ATOM 0 HG12 VAL A 23 -6.445 0.739 1.082 1.00 1.29 H new ATOM 0 HG13 VAL A 23 -5.951 -0.878 0.526 1.00 1.29 H new ATOM 0 HG21 VAL A 23 -2.953 -0.463 1.045 1.00 1.39 H new ATOM 0 HG22 VAL A 23 -3.598 -1.179 -0.451 1.00 1.39 H new ATOM 0 HG23 VAL A 23 -2.522 0.236 -0.534 1.00 1.39 H new ATOM 346 N MET A 24 -6.300 2.810 -2.380 1.00 0.48 N ATOM 347 CA MET A 24 -7.471 3.667 -2.527 1.00 0.65 C ATOM 348 C MET A 24 -8.700 2.772 -2.626 1.00 1.32 C ATOM 349 O MET A 24 -9.812 3.155 -2.266 1.00 1.91 O ATOM 350 CB MET A 24 -7.368 4.568 -3.764 1.00 1.04 C ATOM 351 CG MET A 24 -8.453 5.638 -3.823 1.00 1.54 C ATOM 352 SD MET A 24 -8.360 6.657 -5.309 1.00 2.71 S ATOM 353 CE MET A 24 -8.816 5.464 -6.564 1.00 3.49 C ATOM 0 H MET A 24 -5.679 2.785 -3.189 1.00 0.48 H new ATOM 0 HA MET A 24 -7.542 4.326 -1.662 1.00 0.65 H new ATOM 0 HB2 MET A 24 -6.391 5.051 -3.773 1.00 1.04 H new ATOM 0 HB3 MET A 24 -7.427 3.951 -4.660 1.00 1.04 H new ATOM 0 HG2 MET A 24 -9.431 5.159 -3.779 1.00 1.54 H new ATOM 0 HG3 MET A 24 -8.372 6.278 -2.945 1.00 1.54 H new ATOM 0 HE1 MET A 24 -9.098 5.987 -7.478 1.00 3.49 H new ATOM 0 HE2 MET A 24 -7.969 4.809 -6.768 1.00 3.49 H new ATOM 0 HE3 MET A 24 -9.659 4.869 -6.212 1.00 3.49 H new ATOM 363 N GLU A 25 -8.469 1.568 -3.136 1.00 1.85 N ATOM 364 CA GLU A 25 -9.450 0.501 -3.091 1.00 2.72 C ATOM 365 C GLU A 25 -9.371 -0.185 -1.742 1.00 2.38 C ATOM 366 O GLU A 25 -8.296 -0.264 -1.146 1.00 2.55 O ATOM 367 CB GLU A 25 -9.204 -0.513 -4.211 1.00 3.68 C ATOM 368 CG GLU A 25 -9.772 -0.098 -5.561 1.00 4.58 C ATOM 369 CD GLU A 25 -9.236 1.231 -6.051 1.00 5.59 C ATOM 370 OE1 GLU A 25 -8.067 1.277 -6.500 1.00 6.15 O ATOM 371 OE2 GLU A 25 -9.986 2.231 -5.998 1.00 6.05 O ATOM 0 H GLU A 25 -7.594 1.308 -3.592 1.00 1.85 H new ATOM 0 HA GLU A 25 -10.444 0.925 -3.233 1.00 2.72 H new ATOM 0 HB2 GLU A 25 -8.130 -0.671 -4.314 1.00 3.68 H new ATOM 0 HB3 GLU A 25 -9.641 -1.469 -3.923 1.00 3.68 H new ATOM 0 HG2 GLU A 25 -9.542 -0.869 -6.297 1.00 4.58 H new ATOM 0 HG3 GLU A 25 -10.858 -0.040 -5.489 1.00 4.58 H new ATOM 378 N PHE A 26 -10.507 -0.685 -1.280 1.00 2.32 N ATOM 379 CA PHE A 26 -10.612 -1.348 0.018 1.00 2.24 C ATOM 380 C PHE A 26 -10.318 -0.359 1.144 1.00 2.26 C ATOM 381 O PHE A 26 -9.277 -0.440 1.800 1.00 2.69 O ATOM 382 CB PHE A 26 -9.671 -2.564 0.125 1.00 2.52 C ATOM 383 CG PHE A 26 -9.515 -3.340 -1.156 1.00 3.20 C ATOM 384 CD1 PHE A 26 -10.616 -3.605 -1.953 1.00 3.89 C ATOM 385 CD2 PHE A 26 -8.277 -3.819 -1.551 1.00 3.49 C ATOM 386 CE1 PHE A 26 -10.486 -4.330 -3.121 1.00 4.68 C ATOM 387 CE2 PHE A 26 -8.142 -4.548 -2.714 1.00 4.32 C ATOM 388 CZ PHE A 26 -9.209 -4.738 -3.537 1.00 4.85 C ATOM 0 H PHE A 26 -11.387 -0.644 -1.794 1.00 2.32 H new ATOM 0 HA PHE A 26 -11.635 -1.713 0.113 1.00 2.24 H new ATOM 0 HB2 PHE A 26 -8.689 -2.221 0.451 1.00 2.52 H new ATOM 0 HB3 PHE A 26 -10.048 -3.233 0.898 1.00 2.52 H new ATOM 0 HD1 PHE A 26 -11.589 -3.240 -1.657 1.00 3.89 H new ATOM 0 HD2 PHE A 26 -7.408 -3.620 -0.942 1.00 3.49 H new ATOM 0 HE1 PHE A 26 -11.357 -4.580 -3.708 1.00 4.68 H new ATOM 0 HE2 PHE A 26 -7.183 -4.971 -2.973 1.00 4.32 H new ATOM 0 HZ PHE A 26 -9.074 -5.200 -4.504 1.00 4.85 H new ATOM 398 N ILE A 27 -11.229 0.592 1.339 1.00 2.48 N ATOM 399 CA ILE A 27 -11.097 1.566 2.416 1.00 2.87 C ATOM 400 C ILE A 27 -11.096 0.845 3.756 1.00 3.16 C ATOM 401 O ILE A 27 -10.089 0.846 4.468 1.00 3.68 O ATOM 402 CB ILE A 27 -12.243 2.605 2.392 1.00 3.42 C ATOM 403 CG1 ILE A 27 -12.299 3.321 1.035 1.00 3.82 C ATOM 404 CG2 ILE A 27 -12.075 3.616 3.520 1.00 4.17 C ATOM 405 CD1 ILE A 27 -11.046 4.103 0.701 1.00 4.59 C ATOM 0 H ILE A 27 -12.065 0.707 0.765 1.00 2.48 H new ATOM 0 HA ILE A 27 -10.157 2.098 2.273 1.00 2.87 H new ATOM 0 HB ILE A 27 -13.184 2.076 2.540 1.00 3.42 H new ATOM 0 HG12 ILE A 27 -12.474 2.582 0.253 1.00 3.82 H new ATOM 0 HG13 ILE A 27 -13.152 4.000 1.029 1.00 3.82 H new ATOM 0 HG21 ILE A 27 -12.891 4.338 3.486 1.00 4.17 H new ATOM 0 HG22 ILE A 27 -12.089 3.097 4.479 1.00 4.17 H new ATOM 0 HG23 ILE A 27 -11.125 4.137 3.403 1.00 4.17 H new ATOM 0 HD11 ILE A 27 -11.163 4.580 -0.272 1.00 4.59 H new ATOM 0 HD12 ILE A 27 -10.880 4.866 1.461 1.00 4.59 H new ATOM 0 HD13 ILE A 27 -10.192 3.427 0.673 1.00 4.59 H new ATOM 417 N GLU A 28 -12.231 0.227 4.075 1.00 3.31 N ATOM 418 CA GLU A 28 -12.368 -0.620 5.252 1.00 3.91 C ATOM 419 C GLU A 28 -13.821 -1.054 5.380 1.00 4.38 C ATOM 420 O GLU A 28 -14.529 -0.536 6.265 1.00 4.80 O ATOM 421 CB GLU A 28 -11.916 0.107 6.524 1.00 4.44 C ATOM 422 CG GLU A 28 -11.484 -0.836 7.634 1.00 5.03 C ATOM 423 CD GLU A 28 -10.443 -1.836 7.166 1.00 5.66 C ATOM 424 OE1 GLU A 28 -9.322 -1.415 6.820 1.00 6.15 O ATOM 425 OE2 GLU A 28 -10.740 -3.049 7.140 1.00 5.91 O ATOM 426 OXT GLU A 28 -14.262 -1.880 4.556 1.00 4.74 O ATOM 0 H GLU A 28 -13.084 0.302 3.520 1.00 3.31 H new ATOM 0 HA GLU A 28 -11.727 -1.493 5.132 1.00 3.91 H new ATOM 0 HB2 GLU A 28 -11.088 0.772 6.279 1.00 4.44 H new ATOM 0 HB3 GLU A 28 -12.732 0.733 6.886 1.00 4.44 H new ATOM 0 HG2 GLU A 28 -11.080 -0.256 8.464 1.00 5.03 H new ATOM 0 HG3 GLU A 28 -12.355 -1.371 8.013 1.00 5.03 H new TER 433 GLU A 28 HETATM 434 ZN ZN A 29 -3.768 -3.900 -2.607 1.00 0.31 ZN