USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 247 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 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 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 27 SER OG : rot -47:sc= 0.0824 USER MOD Single : A 28 SER OG : rot 89:sc= 1.25 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0306 K(o=-0.031,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 1.856 -1.266 -2.051 1.00 51.11 C ATOM 4 O GLY A 1 2.756 -2.098 -2.166 1.00 1.13 O ATOM 0 H1 GLY A 1 1.511 0.887 0.512 1.00 13.00 H new ATOM 0 H2 GLY A 1 0.313 -0.083 -0.201 1.00 13.00 H new ATOM 0 H3 GLY A 1 1.634 -0.805 0.584 1.00 13.00 H new ATOM 0 HA2 GLY A 1 1.770 0.862 -1.844 1.00 45.03 H new ATOM 0 HA3 GLY A 1 3.134 0.117 -1.034 1.00 45.03 H new ATOM 8 N PHE A 2 0.659 -1.415 -2.608 1.00 54.44 N ATOM 9 CA PHE A 2 0.326 -2.591 -3.404 1.00 3.14 C ATOM 10 C PHE A 2 1.087 -2.586 -4.726 1.00 52.35 C ATOM 11 O PHE A 2 1.098 -3.580 -5.453 1.00 51.40 O ATOM 12 CB PHE A 2 -1.180 -2.645 -3.668 1.00 43.13 C ATOM 13 CG PHE A 2 -1.750 -4.033 -3.607 1.00 63.24 C ATOM 14 CD1 PHE A 2 -1.778 -4.835 -4.737 1.00 22.00 C ATOM 15 CD2 PHE A 2 -2.258 -4.536 -2.421 1.00 21.25 C ATOM 16 CE1 PHE A 2 -2.301 -6.113 -4.684 1.00 73.33 C ATOM 17 CE2 PHE A 2 -2.782 -5.814 -2.362 1.00 11.43 C ATOM 18 CZ PHE A 2 -2.805 -6.603 -3.495 1.00 50.32 C ATOM 0 H PHE A 2 -0.097 -0.736 -2.523 1.00 54.44 H new ATOM 0 HA PHE A 2 0.620 -3.476 -2.840 1.00 3.14 H new ATOM 0 HB2 PHE A 2 -1.692 -2.018 -2.937 1.00 43.13 H new ATOM 0 HB3 PHE A 2 -1.384 -2.220 -4.651 1.00 43.13 H new ATOM 0 HD1 PHE A 2 -1.387 -4.457 -5.670 1.00 22.00 H new ATOM 0 HD2 PHE A 2 -2.245 -3.923 -1.532 1.00 21.25 H new ATOM 0 HE1 PHE A 2 -2.316 -6.728 -5.572 1.00 73.33 H new ATOM 0 HE2 PHE A 2 -3.173 -6.195 -1.430 1.00 11.43 H new ATOM 0 HZ PHE A 2 -3.216 -7.601 -3.452 1.00 50.32 H new ATOM 28 N PHE A 3 1.721 -1.459 -5.033 1.00 1.11 N ATOM 29 CA PHE A 3 2.483 -1.322 -6.269 1.00 21.42 C ATOM 30 C PHE A 3 3.983 -1.331 -5.987 1.00 13.22 C ATOM 31 O PHE A 3 4.794 -1.524 -6.892 1.00 21.34 O ATOM 32 CB PHE A 3 2.096 -0.031 -6.992 1.00 11.55 C ATOM 33 CG PHE A 3 0.652 0.017 -7.401 1.00 53.42 C ATOM 34 CD1 PHE A 3 0.066 -1.057 -8.051 1.00 63.30 C ATOM 35 CD2 PHE A 3 -0.121 1.137 -7.136 1.00 64.31 C ATOM 36 CE1 PHE A 3 -1.262 -1.015 -8.430 1.00 32.42 C ATOM 37 CE2 PHE A 3 -1.450 1.184 -7.512 1.00 41.22 C ATOM 38 CZ PHE A 3 -2.022 0.106 -8.159 1.00 4.21 C ATOM 0 H PHE A 3 1.722 -0.627 -4.443 1.00 1.11 H new ATOM 0 HA PHE A 3 2.246 -2.172 -6.908 1.00 21.42 H new ATOM 0 HB2 PHE A 3 2.310 0.818 -6.342 1.00 11.55 H new ATOM 0 HB3 PHE A 3 2.720 0.081 -7.878 1.00 11.55 H new ATOM 0 HD1 PHE A 3 0.654 -1.937 -8.264 1.00 63.30 H new ATOM 0 HD2 PHE A 3 0.321 1.983 -6.630 1.00 64.31 H new ATOM 0 HE1 PHE A 3 -1.706 -1.858 -8.938 1.00 32.42 H new ATOM 0 HE2 PHE A 3 -2.041 2.063 -7.300 1.00 41.22 H new ATOM 0 HZ PHE A 3 -3.061 0.140 -8.452 1.00 4.21 H new ATOM 48 N ALA A 4 4.343 -1.119 -4.725 1.00 53.01 N ATOM 49 CA ALA A 4 5.744 -1.103 -4.323 1.00 34.52 C ATOM 50 C ALA A 4 6.022 -2.163 -3.262 1.00 70.55 C ATOM 51 O ALA A 4 7.053 -2.127 -2.589 1.00 72.22 O ATOM 52 CB ALA A 4 6.129 0.275 -3.808 1.00 5.24 C ATOM 0 H ALA A 4 3.684 -0.956 -3.964 1.00 53.01 H new ATOM 0 HA ALA A 4 6.351 -1.334 -5.198 1.00 34.52 H new ATOM 0 HB1 ALA A 4 7.178 0.273 -3.511 1.00 5.24 H new ATOM 0 HB2 ALA A 4 5.976 1.013 -4.595 1.00 5.24 H new ATOM 0 HB3 ALA A 4 5.509 0.528 -2.948 1.00 5.24 H new ATOM 58 N LEU A 5 5.097 -3.106 -3.118 1.00 62.21 N ATOM 59 CA LEU A 5 5.243 -4.177 -2.138 1.00 71.24 C ATOM 60 C LEU A 5 6.154 -5.280 -2.668 1.00 40.32 C ATOM 61 O LEU A 5 6.605 -6.142 -1.913 1.00 52.05 O ATOM 62 CB LEU A 5 3.874 -4.759 -1.782 1.00 13.31 C ATOM 63 CG LEU A 5 3.884 -6.105 -1.057 1.00 3.00 C ATOM 64 CD1 LEU A 5 2.700 -6.210 -0.108 1.00 43.33 C ATOM 65 CD2 LEU A 5 3.870 -7.250 -2.059 1.00 24.32 C ATOM 0 H LEU A 5 4.239 -3.151 -3.667 1.00 62.21 H new ATOM 0 HA LEU A 5 5.697 -3.756 -1.241 1.00 71.24 H new ATOM 0 HB2 LEU A 5 3.346 -4.037 -1.159 1.00 13.31 H new ATOM 0 HB3 LEU A 5 3.298 -4.868 -2.701 1.00 13.31 H new ATOM 0 HG LEU A 5 4.800 -6.173 -0.470 1.00 3.00 H new ATOM 0 HD11 LEU A 5 2.724 -7.175 0.399 1.00 43.33 H new ATOM 0 HD12 LEU A 5 2.754 -5.411 0.631 1.00 43.33 H new ATOM 0 HD13 LEU A 5 1.772 -6.120 -0.673 1.00 43.33 H new ATOM 0 HD21 LEU A 5 3.877 -8.200 -1.525 1.00 24.32 H new ATOM 0 HD22 LEU A 5 2.972 -7.185 -2.673 1.00 24.32 H new ATOM 0 HD23 LEU A 5 4.751 -7.186 -2.698 1.00 24.32 H new ATOM 77 N ILE A 6 6.422 -5.244 -3.969 1.00 64.11 N ATOM 78 CA ILE A 6 7.283 -6.238 -4.599 1.00 34.34 C ATOM 79 C ILE A 6 8.699 -6.175 -4.036 1.00 74.13 C ATOM 80 O ILE A 6 9.258 -7.173 -3.582 1.00 31.32 O ATOM 81 CB ILE A 6 7.340 -6.047 -6.126 1.00 33.33 C ATOM 82 CG1 ILE A 6 6.204 -6.819 -6.801 1.00 11.21 C ATOM 83 CG2 ILE A 6 8.688 -6.499 -6.666 1.00 3.21 C ATOM 84 CD1 ILE A 6 4.883 -6.709 -6.073 1.00 35.02 C ATOM 0 H ILE A 6 6.056 -4.538 -4.607 1.00 64.11 H new ATOM 0 HA ILE A 6 6.851 -7.214 -4.380 1.00 34.34 H new ATOM 0 HB ILE A 6 7.217 -4.987 -6.350 1.00 33.33 H new ATOM 0 HG12 ILE A 6 6.080 -6.451 -7.819 1.00 11.21 H new ATOM 0 HG13 ILE A 6 6.483 -7.870 -6.874 1.00 11.21 H new ATOM 0 HG21 ILE A 6 8.713 -6.358 -7.747 1.00 3.21 H new ATOM 0 HG22 ILE A 6 9.481 -5.910 -6.205 1.00 3.21 H new ATOM 0 HG23 ILE A 6 8.838 -7.554 -6.434 1.00 3.21 H new ATOM 0 HD11 ILE A 6 4.124 -7.280 -6.608 1.00 35.02 H new ATOM 0 HD12 ILE A 6 4.990 -7.104 -5.063 1.00 35.02 H new ATOM 0 HD13 ILE A 6 4.581 -5.663 -6.023 1.00 35.02 H new ATOM 96 N PRO A 7 9.294 -4.973 -4.065 1.00 74.32 N ATOM 97 CA PRO A 7 10.652 -4.750 -3.560 1.00 55.01 C ATOM 98 C PRO A 7 10.731 -4.862 -2.041 1.00 53.44 C ATOM 99 O PRO A 7 11.786 -5.164 -1.485 1.00 25.22 O ATOM 100 CB PRO A 7 10.966 -3.321 -4.008 1.00 40.53 C ATOM 101 CG PRO A 7 9.635 -2.664 -4.142 1.00 64.11 C ATOM 102 CD PRO A 7 8.686 -3.740 -4.593 1.00 3.13 C ATOM 0 HA PRO A 7 11.355 -5.493 -3.936 1.00 55.01 H new ATOM 0 HB2 PRO A 7 11.590 -2.806 -3.278 1.00 40.53 H new ATOM 0 HB3 PRO A 7 11.508 -3.313 -4.953 1.00 40.53 H new ATOM 0 HG2 PRO A 7 9.315 -2.234 -3.193 1.00 64.11 H new ATOM 0 HG3 PRO A 7 9.673 -1.849 -4.865 1.00 64.11 H new ATOM 0 HD2 PRO A 7 7.683 -3.584 -4.195 1.00 3.13 H new ATOM 0 HD3 PRO A 7 8.597 -3.769 -5.679 1.00 3.13 H new ATOM 110 N LYS A 8 9.608 -4.616 -1.375 1.00 74.13 N ATOM 111 CA LYS A 8 9.548 -4.691 0.080 1.00 44.44 C ATOM 112 C LYS A 8 9.304 -6.124 0.542 1.00 45.34 C ATOM 113 O LYS A 8 9.638 -6.487 1.670 1.00 53.01 O ATOM 114 CB LYS A 8 8.443 -3.776 0.613 1.00 21.41 C ATOM 115 CG LYS A 8 7.674 -4.369 1.781 1.00 22.40 C ATOM 116 CD LYS A 8 6.603 -3.417 2.284 1.00 14.04 C ATOM 117 CE LYS A 8 5.281 -4.135 2.510 1.00 14.53 C ATOM 118 NZ LYS A 8 4.235 -3.217 3.041 1.00 0.33 N ATOM 0 H LYS A 8 8.726 -4.363 -1.820 1.00 74.13 H new ATOM 0 HA LYS A 8 10.508 -4.360 0.476 1.00 44.44 H new ATOM 0 HB2 LYS A 8 8.885 -2.829 0.923 1.00 21.41 H new ATOM 0 HB3 LYS A 8 7.746 -3.553 -0.195 1.00 21.41 H new ATOM 0 HG2 LYS A 8 7.213 -5.308 1.475 1.00 22.40 H new ATOM 0 HG3 LYS A 8 8.364 -4.602 2.591 1.00 22.40 H new ATOM 0 HD2 LYS A 8 6.932 -2.957 3.216 1.00 14.04 H new ATOM 0 HD3 LYS A 8 6.462 -2.612 1.563 1.00 14.04 H new ATOM 0 HE2 LYS A 8 4.939 -4.571 1.571 1.00 14.53 H new ATOM 0 HE3 LYS A 8 5.430 -4.959 3.208 1.00 14.53 H new ATOM 0 HZ1 LYS A 8 3.349 -3.744 3.181 1.00 0.33 H new ATOM 0 HZ2 LYS A 8 4.550 -2.820 3.949 1.00 0.33 H new ATOM 0 HZ3 LYS A 8 4.074 -2.445 2.363 1.00 0.33 H new ATOM 132 N ILE A 9 8.723 -6.933 -0.337 1.00 40.14 N ATOM 133 CA ILE A 9 8.438 -8.327 -0.020 1.00 14.54 C ATOM 134 C ILE A 9 9.715 -9.084 0.326 1.00 61.32 C ATOM 135 O ILE A 9 9.721 -9.940 1.211 1.00 73.30 O ATOM 136 CB ILE A 9 7.733 -9.038 -1.190 1.00 14.24 C ATOM 137 CG1 ILE A 9 6.617 -9.944 -0.666 1.00 72.40 C ATOM 138 CG2 ILE A 9 8.736 -9.840 -2.004 1.00 24.32 C ATOM 139 CD1 ILE A 9 7.124 -11.150 0.094 1.00 3.44 C ATOM 0 H ILE A 9 8.440 -6.647 -1.274 1.00 40.14 H new ATOM 0 HA ILE A 9 7.775 -8.325 0.845 1.00 14.54 H new ATOM 0 HB ILE A 9 7.288 -8.284 -1.840 1.00 14.24 H new ATOM 0 HG12 ILE A 9 5.964 -9.363 -0.015 1.00 72.40 H new ATOM 0 HG13 ILE A 9 6.011 -10.283 -1.506 1.00 72.40 H new ATOM 0 HG21 ILE A 9 8.222 -10.337 -2.827 1.00 24.32 H new ATOM 0 HG22 ILE A 9 9.499 -9.171 -2.403 1.00 24.32 H new ATOM 0 HG23 ILE A 9 9.207 -10.588 -1.366 1.00 24.32 H new ATOM 0 HD11 ILE A 9 6.278 -11.747 0.436 1.00 3.44 H new ATOM 0 HD12 ILE A 9 7.754 -11.754 -0.560 1.00 3.44 H new ATOM 0 HD13 ILE A 9 7.706 -10.820 0.954 1.00 3.44 H new ATOM 151 N ILE A 10 10.796 -8.763 -0.377 1.00 53.52 N ATOM 152 CA ILE A 10 12.080 -9.411 -0.143 1.00 11.13 C ATOM 153 C ILE A 10 12.928 -8.611 0.840 1.00 20.35 C ATOM 154 O ILE A 10 13.856 -9.142 1.450 1.00 24.10 O ATOM 155 CB ILE A 10 12.867 -9.591 -1.454 1.00 62.20 C ATOM 156 CG1 ILE A 10 12.058 -10.424 -2.450 1.00 32.41 C ATOM 157 CG2 ILE A 10 14.213 -10.245 -1.178 1.00 72.32 C ATOM 158 CD1 ILE A 10 11.561 -11.734 -1.879 1.00 13.24 C ATOM 0 H ILE A 10 10.808 -8.058 -1.114 1.00 53.52 H new ATOM 0 HA ILE A 10 11.866 -10.392 0.280 1.00 11.13 H new ATOM 0 HB ILE A 10 13.045 -8.609 -1.891 1.00 62.20 H new ATOM 0 HG12 ILE A 10 11.204 -9.839 -2.792 1.00 32.41 H new ATOM 0 HG13 ILE A 10 12.675 -10.629 -3.325 1.00 32.41 H new ATOM 0 HG21 ILE A 10 14.758 -10.366 -2.114 1.00 72.32 H new ATOM 0 HG22 ILE A 10 14.791 -9.616 -0.500 1.00 72.32 H new ATOM 0 HG23 ILE A 10 14.056 -11.222 -0.721 1.00 72.32 H new ATOM 0 HD11 ILE A 10 10.996 -12.272 -2.640 1.00 13.24 H new ATOM 0 HD12 ILE A 10 12.411 -12.339 -1.563 1.00 13.24 H new ATOM 0 HD13 ILE A 10 10.918 -11.536 -1.022 1.00 13.24 H new ATOM 170 N SER A 11 12.601 -7.332 0.991 1.00 3.30 N ATOM 171 CA SER A 11 13.334 -6.457 1.899 1.00 23.32 C ATOM 172 C SER A 11 13.453 -7.088 3.283 1.00 32.32 C ATOM 173 O SER A 11 14.486 -6.975 3.943 1.00 61.34 O ATOM 174 CB SER A 11 12.640 -5.098 2.004 1.00 71.13 C ATOM 175 OG SER A 11 13.183 -4.328 3.062 1.00 34.34 O ATOM 0 H SER A 11 11.833 -6.878 0.496 1.00 3.30 H new ATOM 0 HA SER A 11 14.337 -6.314 1.496 1.00 23.32 H new ATOM 0 HB2 SER A 11 12.748 -4.557 1.064 1.00 71.13 H new ATOM 0 HB3 SER A 11 11.572 -5.243 2.167 1.00 71.13 H new ATOM 0 HG SER A 11 12.723 -3.464 3.107 1.00 34.34 H new ATOM 181 N SER A 12 12.387 -7.753 3.717 1.00 74.01 N ATOM 182 CA SER A 12 12.368 -8.399 5.024 1.00 63.31 C ATOM 183 C SER A 12 12.903 -9.825 4.932 1.00 32.34 C ATOM 184 O SER A 12 13.997 -10.137 5.403 1.00 42.24 O ATOM 185 CB SER A 12 10.947 -8.411 5.591 1.00 44.41 C ATOM 186 OG SER A 12 10.776 -7.389 6.558 1.00 51.12 O ATOM 0 H SER A 12 11.525 -7.858 3.182 1.00 74.01 H new ATOM 0 HA SER A 12 13.013 -7.829 5.693 1.00 63.31 H new ATOM 0 HB2 SER A 12 10.228 -8.275 4.783 1.00 44.41 H new ATOM 0 HB3 SER A 12 10.740 -9.381 6.042 1.00 44.41 H new ATOM 0 HG SER A 12 9.860 -7.416 6.904 1.00 51.12 H new ATOM 192 N PRO A 13 12.112 -10.714 4.312 1.00 4.10 N ATOM 193 CA PRO A 13 12.484 -12.122 4.143 1.00 44.30 C ATOM 194 C PRO A 13 13.631 -12.304 3.154 1.00 13.30 C ATOM 195 O PRO A 13 14.220 -11.329 2.685 1.00 62.20 O ATOM 196 CB PRO A 13 11.205 -12.764 3.602 1.00 34.33 C ATOM 197 CG PRO A 13 10.474 -11.650 2.936 1.00 35.12 C ATOM 198 CD PRO A 13 10.795 -10.412 3.727 1.00 31.54 C ATOM 0 HA PRO A 13 12.839 -12.564 5.074 1.00 44.30 H new ATOM 0 HB2 PRO A 13 11.431 -13.565 2.899 1.00 34.33 H new ATOM 0 HB3 PRO A 13 10.612 -13.202 4.405 1.00 34.33 H new ATOM 0 HG2 PRO A 13 10.789 -11.542 1.898 1.00 35.12 H new ATOM 0 HG3 PRO A 13 9.401 -11.839 2.926 1.00 35.12 H new ATOM 0 HD2 PRO A 13 10.831 -9.527 3.092 1.00 31.54 H new ATOM 0 HD3 PRO A 13 10.047 -10.222 4.497 1.00 31.54 H new ATOM 206 N LEU A 14 13.942 -13.556 2.840 1.00 31.54 N ATOM 207 CA LEU A 14 15.018 -13.866 1.906 1.00 63.42 C ATOM 208 C LEU A 14 14.569 -14.906 0.883 1.00 4.45 C ATOM 209 O LEU A 14 15.357 -15.747 0.451 1.00 44.24 O ATOM 210 CB LEU A 14 16.246 -14.376 2.662 1.00 3.23 C ATOM 211 CG LEU A 14 16.013 -15.561 3.600 1.00 61.02 C ATOM 212 CD1 LEU A 14 15.879 -16.851 2.806 1.00 64.30 C ATOM 213 CD2 LEU A 14 17.144 -15.670 4.612 1.00 33.55 C ATOM 0 H LEU A 14 13.464 -14.374 3.219 1.00 31.54 H new ATOM 0 HA LEU A 14 15.280 -12.950 1.376 1.00 63.42 H new ATOM 0 HB2 LEU A 14 17.005 -14.660 1.933 1.00 3.23 H new ATOM 0 HB3 LEU A 14 16.657 -13.552 3.245 1.00 3.23 H new ATOM 0 HG LEU A 14 15.082 -15.394 4.142 1.00 61.02 H new ATOM 0 HD11 LEU A 14 15.714 -17.684 3.490 1.00 64.30 H new ATOM 0 HD12 LEU A 14 15.035 -16.771 2.121 1.00 64.30 H new ATOM 0 HD13 LEU A 14 16.792 -17.025 2.237 1.00 64.30 H new ATOM 0 HD21 LEU A 14 16.962 -16.519 5.271 1.00 33.55 H new ATOM 0 HD22 LEU A 14 18.089 -15.814 4.088 1.00 33.55 H new ATOM 0 HD23 LEU A 14 17.193 -14.755 5.203 1.00 33.55 H new ATOM 225 N PHE A 15 13.299 -14.840 0.500 1.00 72.22 N ATOM 226 CA PHE A 15 12.745 -15.775 -0.473 1.00 51.30 C ATOM 227 C PHE A 15 12.931 -15.254 -1.895 1.00 44.30 C ATOM 228 O PHE A 15 12.365 -15.793 -2.846 1.00 13.12 O ATOM 229 CB PHE A 15 11.259 -16.012 -0.195 1.00 51.35 C ATOM 230 CG PHE A 15 10.360 -15.541 -1.302 1.00 53.55 C ATOM 231 CD1 PHE A 15 9.919 -14.227 -1.344 1.00 25.51 C ATOM 232 CD2 PHE A 15 9.954 -16.411 -2.301 1.00 43.04 C ATOM 233 CE1 PHE A 15 9.092 -13.790 -2.361 1.00 62.54 C ATOM 234 CE2 PHE A 15 9.128 -15.980 -3.322 1.00 14.45 C ATOM 235 CZ PHE A 15 8.695 -14.668 -3.351 1.00 20.21 C ATOM 0 H PHE A 15 12.634 -14.149 0.848 1.00 72.22 H new ATOM 0 HA PHE A 15 13.281 -16.719 -0.378 1.00 51.30 H new ATOM 0 HB2 PHE A 15 11.093 -17.077 -0.031 1.00 51.35 H new ATOM 0 HB3 PHE A 15 10.984 -15.501 0.728 1.00 51.35 H new ATOM 0 HD1 PHE A 15 10.226 -13.537 -0.572 1.00 25.51 H new ATOM 0 HD2 PHE A 15 10.287 -17.438 -2.282 1.00 43.04 H new ATOM 0 HE1 PHE A 15 8.756 -12.764 -2.382 1.00 62.54 H new ATOM 0 HE2 PHE A 15 8.821 -16.668 -4.096 1.00 14.45 H new ATOM 0 HZ PHE A 15 8.047 -14.330 -4.146 1.00 20.21 H new ATOM 245 N LYS A 16 13.730 -14.201 -2.033 1.00 13.52 N ATOM 246 CA LYS A 16 13.993 -13.605 -3.337 1.00 42.03 C ATOM 247 C LYS A 16 14.279 -14.682 -4.379 1.00 41.33 C ATOM 248 O LYS A 16 13.994 -14.506 -5.564 1.00 54.33 O ATOM 249 CB LYS A 16 15.176 -12.638 -3.250 1.00 22.11 C ATOM 250 CG LYS A 16 16.073 -12.881 -2.048 1.00 70.24 C ATOM 251 CD LYS A 16 16.666 -14.280 -2.069 1.00 61.02 C ATOM 252 CE LYS A 16 18.018 -14.323 -1.374 1.00 0.44 C ATOM 253 NZ LYS A 16 18.959 -15.261 -2.046 1.00 54.23 N ATOM 0 H LYS A 16 14.207 -13.743 -1.257 1.00 13.52 H new ATOM 0 HA LYS A 16 13.104 -13.054 -3.643 1.00 42.03 H new ATOM 0 HB2 LYS A 16 15.771 -12.722 -4.160 1.00 22.11 H new ATOM 0 HB3 LYS A 16 14.797 -11.617 -3.210 1.00 22.11 H new ATOM 0 HG2 LYS A 16 16.876 -12.144 -2.037 1.00 70.24 H new ATOM 0 HG3 LYS A 16 15.500 -12.741 -1.131 1.00 70.24 H new ATOM 0 HD2 LYS A 16 15.982 -14.974 -1.580 1.00 61.02 H new ATOM 0 HD3 LYS A 16 16.775 -14.615 -3.101 1.00 61.02 H new ATOM 0 HE2 LYS A 16 18.451 -13.323 -1.360 1.00 0.44 H new ATOM 0 HE3 LYS A 16 17.883 -14.626 -0.336 1.00 0.44 H new ATOM 0 HZ1 LYS A 16 19.869 -15.261 -1.542 1.00 54.23 H new ATOM 0 HZ2 LYS A 16 18.558 -16.221 -2.037 1.00 54.23 H new ATOM 0 HZ3 LYS A 16 19.109 -14.957 -3.029 1.00 54.23 H new ATOM 267 N THR A 17 14.843 -15.799 -3.930 1.00 45.43 N ATOM 268 CA THR A 17 15.167 -16.904 -4.823 1.00 44.24 C ATOM 269 C THR A 17 13.923 -17.415 -5.540 1.00 14.41 C ATOM 270 O THR A 17 13.948 -17.671 -6.744 1.00 63.14 O ATOM 271 CB THR A 17 15.821 -18.071 -4.059 1.00 41.52 C ATOM 272 OG1 THR A 17 16.459 -18.963 -4.980 1.00 34.02 O ATOM 273 CG2 THR A 17 14.786 -18.830 -3.243 1.00 23.02 C ATOM 0 H THR A 17 15.085 -15.962 -2.953 1.00 45.43 H new ATOM 0 HA THR A 17 15.874 -16.519 -5.558 1.00 44.24 H new ATOM 0 HB THR A 17 16.566 -17.659 -3.378 1.00 41.52 H new ATOM 0 HG1 THR A 17 16.874 -19.701 -4.486 1.00 34.02 H new ATOM 0 HG21 THR A 17 15.271 -19.649 -2.712 1.00 23.02 H new ATOM 0 HG22 THR A 17 14.323 -18.155 -2.523 1.00 23.02 H new ATOM 0 HG23 THR A 17 14.021 -19.231 -3.908 1.00 23.02 H new ATOM 281 N LEU A 18 12.834 -17.560 -4.793 1.00 53.10 N ATOM 282 CA LEU A 18 11.577 -18.040 -5.358 1.00 1.23 C ATOM 283 C LEU A 18 10.741 -16.880 -5.889 1.00 70.24 C ATOM 284 O LEU A 18 9.773 -17.084 -6.623 1.00 51.03 O ATOM 285 CB LEU A 18 10.784 -18.814 -4.303 1.00 40.12 C ATOM 286 CG LEU A 18 10.528 -20.291 -4.606 1.00 54.54 C ATOM 287 CD1 LEU A 18 10.163 -21.041 -3.335 1.00 1.01 C ATOM 288 CD2 LEU A 18 9.429 -20.438 -5.649 1.00 14.05 C ATOM 0 H LEU A 18 12.796 -17.352 -3.795 1.00 53.10 H new ATOM 0 HA LEU A 18 11.811 -18.706 -6.189 1.00 1.23 H new ATOM 0 HB2 LEU A 18 11.316 -18.745 -3.354 1.00 40.12 H new ATOM 0 HB3 LEU A 18 9.822 -18.320 -4.165 1.00 40.12 H new ATOM 0 HG LEU A 18 11.444 -20.724 -5.008 1.00 54.54 H new ATOM 0 HD11 LEU A 18 9.984 -22.090 -3.570 1.00 1.01 H new ATOM 0 HD12 LEU A 18 10.981 -20.964 -2.619 1.00 1.01 H new ATOM 0 HD13 LEU A 18 9.261 -20.607 -2.903 1.00 1.01 H new ATOM 0 HD21 LEU A 18 9.260 -21.495 -5.853 1.00 14.05 H new ATOM 0 HD22 LEU A 18 8.509 -19.989 -5.274 1.00 14.05 H new ATOM 0 HD23 LEU A 18 9.730 -19.935 -6.568 1.00 14.05 H new ATOM 300 N LEU A 19 11.122 -15.663 -5.516 1.00 72.45 N ATOM 301 CA LEU A 19 10.409 -14.470 -5.958 1.00 14.33 C ATOM 302 C LEU A 19 10.318 -14.421 -7.480 1.00 33.15 C ATOM 303 O LEU A 19 9.279 -14.067 -8.038 1.00 65.33 O ATOM 304 CB LEU A 19 11.107 -13.213 -5.437 1.00 2.43 C ATOM 305 CG LEU A 19 10.376 -11.891 -5.674 1.00 54.01 C ATOM 306 CD1 LEU A 19 9.218 -11.739 -4.700 1.00 1.05 C ATOM 307 CD2 LEU A 19 11.338 -10.719 -5.549 1.00 50.22 C ATOM 0 H LEU A 19 11.920 -15.477 -4.909 1.00 72.45 H new ATOM 0 HA LEU A 19 9.398 -14.511 -5.554 1.00 14.33 H new ATOM 0 HB2 LEU A 19 11.268 -13.329 -4.365 1.00 2.43 H new ATOM 0 HB3 LEU A 19 12.091 -13.149 -5.902 1.00 2.43 H new ATOM 0 HG LEU A 19 9.973 -11.898 -6.687 1.00 54.01 H new ATOM 0 HD11 LEU A 19 8.710 -10.792 -4.884 1.00 1.05 H new ATOM 0 HD12 LEU A 19 8.516 -12.561 -4.839 1.00 1.05 H new ATOM 0 HD13 LEU A 19 9.597 -11.755 -3.678 1.00 1.05 H new ATOM 0 HD21 LEU A 19 10.800 -9.787 -5.721 1.00 50.22 H new ATOM 0 HD22 LEU A 19 11.771 -10.709 -4.549 1.00 50.22 H new ATOM 0 HD23 LEU A 19 12.133 -10.821 -6.288 1.00 50.22 H new ATOM 319 N SER A 20 11.411 -14.781 -8.144 1.00 50.24 N ATOM 320 CA SER A 20 11.455 -14.777 -9.602 1.00 3.31 C ATOM 321 C SER A 20 10.516 -15.833 -10.177 1.00 3.21 C ATOM 322 O SER A 20 10.086 -15.737 -11.326 1.00 22.20 O ATOM 323 CB SER A 20 12.883 -15.027 -10.090 1.00 63.35 C ATOM 324 OG SER A 20 13.656 -13.841 -10.038 1.00 0.35 O ATOM 0 H SER A 20 12.278 -15.079 -7.696 1.00 50.24 H new ATOM 0 HA SER A 20 11.126 -13.797 -9.949 1.00 3.31 H new ATOM 0 HB2 SER A 20 13.351 -15.797 -9.476 1.00 63.35 H new ATOM 0 HB3 SER A 20 12.860 -15.405 -11.112 1.00 63.35 H new ATOM 0 HG SER A 20 14.565 -14.029 -10.353 1.00 0.35 H new ATOM 330 N ALA A 21 10.203 -16.840 -9.368 1.00 53.14 N ATOM 331 CA ALA A 21 9.314 -17.913 -9.795 1.00 35.33 C ATOM 332 C ALA A 21 7.855 -17.557 -9.528 1.00 1.32 C ATOM 333 O ALA A 21 6.985 -17.790 -10.367 1.00 11.02 O ATOM 334 CB ALA A 21 9.679 -19.212 -9.091 1.00 14.11 C ATOM 0 H ALA A 21 10.552 -16.935 -8.414 1.00 53.14 H new ATOM 0 HA ALA A 21 9.437 -18.047 -10.870 1.00 35.33 H new ATOM 0 HB1 ALA A 21 9.007 -20.005 -9.419 1.00 14.11 H new ATOM 0 HB2 ALA A 21 10.706 -19.482 -9.336 1.00 14.11 H new ATOM 0 HB3 ALA A 21 9.586 -19.080 -8.013 1.00 14.11 H new ATOM 340 N VAL A 22 7.594 -16.990 -8.354 1.00 25.32 N ATOM 341 CA VAL A 22 6.241 -16.601 -7.976 1.00 70.05 C ATOM 342 C VAL A 22 5.850 -15.276 -8.622 1.00 21.33 C ATOM 343 O VAL A 22 4.672 -15.015 -8.863 1.00 5.32 O ATOM 344 CB VAL A 22 6.098 -16.477 -6.448 1.00 2.21 C ATOM 345 CG1 VAL A 22 4.691 -16.033 -6.077 1.00 63.21 C ATOM 346 CG2 VAL A 22 6.446 -17.794 -5.772 1.00 22.50 C ATOM 0 H VAL A 22 8.303 -16.790 -7.648 1.00 25.32 H new ATOM 0 HA VAL A 22 5.575 -17.387 -8.332 1.00 70.05 H new ATOM 0 HB VAL A 22 6.797 -15.718 -6.096 1.00 2.21 H new ATOM 0 HG11 VAL A 22 4.609 -15.951 -4.993 1.00 63.21 H new ATOM 0 HG12 VAL A 22 4.484 -15.064 -6.531 1.00 63.21 H new ATOM 0 HG13 VAL A 22 3.970 -16.766 -6.441 1.00 63.21 H new ATOM 0 HG21 VAL A 22 6.340 -17.688 -4.692 1.00 22.50 H new ATOM 0 HG22 VAL A 22 5.774 -18.575 -6.128 1.00 22.50 H new ATOM 0 HG23 VAL A 22 7.475 -18.065 -6.010 1.00 22.50 H new ATOM 356 N GLY A 23 6.848 -14.442 -8.900 1.00 31.41 N ATOM 357 CA GLY A 23 6.588 -13.154 -9.515 1.00 62.14 C ATOM 358 C GLY A 23 6.216 -13.276 -10.980 1.00 13.33 C ATOM 359 O GLY A 23 5.523 -12.416 -11.524 1.00 60.25 O ATOM 0 H GLY A 23 7.831 -14.636 -8.710 1.00 31.41 H new ATOM 0 HA2 GLY A 23 5.781 -12.655 -8.979 1.00 62.14 H new ATOM 0 HA3 GLY A 23 7.472 -12.524 -9.419 1.00 62.14 H new ATOM 363 N SER A 24 6.678 -14.345 -11.619 1.00 74.44 N ATOM 364 CA SER A 24 6.393 -14.574 -13.031 1.00 45.54 C ATOM 365 C SER A 24 5.002 -15.172 -13.216 1.00 2.03 C ATOM 366 O SER A 24 4.337 -14.926 -14.221 1.00 50.23 O ATOM 367 CB SER A 24 7.445 -15.502 -13.641 1.00 43.05 C ATOM 368 OG SER A 24 7.630 -15.228 -15.019 1.00 41.54 O ATOM 0 H SER A 24 7.251 -15.067 -11.182 1.00 74.44 H new ATOM 0 HA SER A 24 6.426 -13.612 -13.543 1.00 45.54 H new ATOM 0 HB2 SER A 24 8.391 -15.381 -13.113 1.00 43.05 H new ATOM 0 HB3 SER A 24 7.138 -16.540 -13.511 1.00 43.05 H new ATOM 0 HG SER A 24 8.308 -15.833 -15.385 1.00 41.54 H new ATOM 374 N ALA A 25 4.569 -15.960 -12.237 1.00 4.44 N ATOM 375 CA ALA A 25 3.257 -16.592 -12.289 1.00 22.13 C ATOM 376 C ALA A 25 2.171 -15.644 -11.793 1.00 54.13 C ATOM 377 O ALA A 25 1.022 -15.715 -12.233 1.00 21.32 O ATOM 378 CB ALA A 25 3.256 -17.874 -11.469 1.00 1.34 C ATOM 0 H ALA A 25 5.108 -16.176 -11.398 1.00 4.44 H new ATOM 0 HA ALA A 25 3.041 -16.838 -13.329 1.00 22.13 H new ATOM 0 HB1 ALA A 25 2.270 -18.336 -11.517 1.00 1.34 H new ATOM 0 HB2 ALA A 25 3.999 -18.563 -11.870 1.00 1.34 H new ATOM 0 HB3 ALA A 25 3.499 -17.643 -10.432 1.00 1.34 H new ATOM 384 N LEU A 26 2.539 -14.757 -10.876 1.00 5.12 N ATOM 385 CA LEU A 26 1.595 -13.794 -10.319 1.00 44.25 C ATOM 386 C LEU A 26 1.398 -12.615 -11.267 1.00 71.12 C ATOM 387 O LEU A 26 0.408 -11.890 -11.174 1.00 13.11 O ATOM 388 CB LEU A 26 2.088 -13.293 -8.961 1.00 22.44 C ATOM 389 CG LEU A 26 1.074 -12.513 -8.125 1.00 15.44 C ATOM 390 CD1 LEU A 26 1.105 -12.977 -6.677 1.00 10.33 C ATOM 391 CD2 LEU A 26 1.346 -11.018 -8.214 1.00 24.24 C ATOM 0 H LEU A 26 3.485 -14.684 -10.502 1.00 5.12 H new ATOM 0 HA LEU A 26 0.637 -14.296 -10.188 1.00 44.25 H new ATOM 0 HB2 LEU A 26 2.424 -14.152 -8.380 1.00 22.44 H new ATOM 0 HB3 LEU A 26 2.959 -12.658 -9.125 1.00 22.44 H new ATOM 0 HG LEU A 26 0.078 -12.705 -8.525 1.00 15.44 H new ATOM 0 HD11 LEU A 26 0.376 -12.410 -6.098 1.00 10.33 H new ATOM 0 HD12 LEU A 26 0.860 -14.038 -6.630 1.00 10.33 H new ATOM 0 HD13 LEU A 26 2.101 -12.816 -6.265 1.00 10.33 H new ATOM 0 HD21 LEU A 26 0.614 -10.479 -7.613 1.00 24.24 H new ATOM 0 HD22 LEU A 26 2.348 -10.808 -7.841 1.00 24.24 H new ATOM 0 HD23 LEU A 26 1.271 -10.696 -9.253 1.00 24.24 H new ATOM 403 N SER A 27 2.346 -12.431 -12.180 1.00 61.34 N ATOM 404 CA SER A 27 2.277 -11.340 -13.145 1.00 3.32 C ATOM 405 C SER A 27 1.957 -11.867 -14.540 1.00 52.11 C ATOM 406 O SER A 27 1.808 -11.096 -15.488 1.00 12.20 O ATOM 407 CB SER A 27 3.599 -10.569 -13.170 1.00 15.25 C ATOM 408 OG SER A 27 3.430 -9.287 -13.749 1.00 42.22 O ATOM 0 H SER A 27 3.171 -13.023 -12.272 1.00 61.34 H new ATOM 0 HA SER A 27 1.477 -10.667 -12.838 1.00 3.32 H new ATOM 0 HB2 SER A 27 3.983 -10.465 -12.155 1.00 15.25 H new ATOM 0 HB3 SER A 27 4.341 -11.132 -13.736 1.00 15.25 H new ATOM 0 HG SER A 27 2.913 -9.368 -14.578 1.00 42.22 H new ATOM 414 N SER A 28 1.852 -13.187 -14.658 1.00 2.34 N ATOM 415 CA SER A 28 1.553 -13.819 -15.937 1.00 42.01 C ATOM 416 C SER A 28 0.058 -13.761 -16.236 1.00 2.42 C ATOM 417 O SER A 28 -0.395 -14.217 -17.286 1.00 5.53 O ATOM 418 CB SER A 28 2.028 -15.273 -15.935 1.00 31.44 C ATOM 419 OG SER A 28 3.297 -15.397 -16.554 1.00 14.22 O ATOM 0 H SER A 28 1.970 -13.839 -13.883 1.00 2.34 H new ATOM 0 HA SER A 28 2.083 -13.272 -16.717 1.00 42.01 H new ATOM 0 HB2 SER A 28 2.083 -15.639 -14.910 1.00 31.44 H new ATOM 0 HB3 SER A 28 1.303 -15.896 -16.458 1.00 31.44 H new ATOM 0 HG SER A 28 4.001 -15.276 -15.883 1.00 14.22 H new ATOM 425 N SER A 29 -0.703 -13.196 -15.304 1.00 73.01 N ATOM 426 CA SER A 29 -2.148 -13.081 -15.464 1.00 51.34 C ATOM 427 C SER A 29 -2.579 -11.617 -15.469 1.00 32.25 C ATOM 428 O SER A 29 -3.707 -11.289 -15.102 1.00 61.52 O ATOM 429 CB SER A 29 -2.868 -13.833 -14.344 1.00 35.21 C ATOM 430 OG SER A 29 -2.834 -13.099 -13.132 1.00 53.34 O ATOM 0 H SER A 29 -0.343 -12.811 -14.431 1.00 73.01 H new ATOM 0 HA SER A 29 -2.419 -13.525 -16.422 1.00 51.34 H new ATOM 0 HB2 SER A 29 -3.903 -14.017 -14.632 1.00 35.21 H new ATOM 0 HB3 SER A 29 -2.400 -14.806 -14.196 1.00 35.21 H new ATOM 0 HG SER A 29 -3.303 -13.601 -12.433 1.00 53.34 H new ATOM 436 N GLY A 30 -1.671 -10.740 -15.886 1.00 70.43 N ATOM 437 CA GLY A 30 -1.975 -9.322 -15.931 1.00 22.03 C ATOM 438 C GLY A 30 -3.095 -8.999 -16.899 1.00 35.11 C ATOM 439 O GLY A 30 -3.752 -7.966 -16.777 1.00 34.11 O ATOM 0 H GLY A 30 -0.730 -10.986 -16.193 1.00 70.43 H new ATOM 0 HA2 GLY A 30 -2.252 -8.981 -14.933 1.00 22.03 H new ATOM 0 HA3 GLY A 30 -1.080 -8.771 -16.219 1.00 22.03 H new ATOM 443 N GLY A 31 -3.314 -9.885 -17.866 1.00 61.20 N ATOM 444 CA GLY A 31 -4.362 -9.670 -18.846 1.00 72.13 C ATOM 445 C GLY A 31 -5.736 -9.569 -18.213 1.00 61.55 C ATOM 446 O GLY A 31 -6.636 -8.938 -18.767 1.00 22.30 O ATOM 0 H GLY A 31 -2.784 -10.748 -17.988 1.00 61.20 H new ATOM 0 HA2 GLY A 31 -4.153 -8.756 -19.402 1.00 72.13 H new ATOM 0 HA3 GLY A 31 -4.356 -10.489 -19.565 1.00 72.13 H new ATOM 450 N GLN A 32 -5.898 -10.195 -17.052 1.00 2.52 N ATOM 451 CA GLN A 32 -7.173 -10.174 -16.345 1.00 70.00 C ATOM 452 C GLN A 32 -7.242 -8.994 -15.381 1.00 73.20 C ATOM 453 O GLN A 32 -8.246 -8.799 -14.696 1.00 43.02 O ATOM 454 CB GLN A 32 -7.379 -11.484 -15.582 1.00 45.13 C ATOM 455 CG GLN A 32 -7.624 -12.682 -16.485 1.00 50.24 C ATOM 456 CD GLN A 32 -8.988 -12.645 -17.145 1.00 73.15 C ATOM 457 OE1 GLN A 32 -9.846 -11.840 -16.781 1.00 21.45 O ATOM 458 NE2 GLN A 32 -9.197 -13.519 -18.124 1.00 4.34 N ATOM 0 H GLN A 32 -5.163 -10.723 -16.581 1.00 2.52 H new ATOM 0 HA GLN A 32 -7.967 -10.063 -17.083 1.00 70.00 H new ATOM 0 HB2 GLN A 32 -6.501 -11.678 -14.966 1.00 45.13 H new ATOM 0 HB3 GLN A 32 -8.225 -11.371 -14.905 1.00 45.13 H new ATOM 0 HG2 GLN A 32 -6.853 -12.716 -17.255 1.00 50.24 H new ATOM 0 HG3 GLN A 32 -7.532 -13.598 -15.901 1.00 50.24 H new ATOM 0 HE21 GLN A 32 -8.458 -14.169 -18.394 1.00 4.34 H new ATOM 0 HE22 GLN A 32 -10.096 -13.540 -18.605 1.00 4.34 H new ATOM 467 N GLU A 33 -6.169 -8.211 -15.333 1.00 61.35 N ATOM 468 CA GLU A 33 -6.109 -7.051 -14.452 1.00 23.52 C ATOM 469 C GLU A 33 -6.573 -5.792 -15.177 1.00 50.14 C ATOM 470 O GLU A 33 -6.239 -5.576 -16.342 1.00 4.34 O ATOM 471 CB GLU A 33 -4.685 -6.855 -13.927 1.00 21.31 C ATOM 472 CG GLU A 33 -4.616 -6.047 -12.642 1.00 42.12 C ATOM 473 CD GLU A 33 -5.001 -6.859 -11.421 1.00 10.43 C ATOM 474 OE1 GLU A 33 -6.188 -7.231 -11.307 1.00 64.30 O ATOM 475 OE2 GLU A 33 -4.117 -7.121 -10.579 1.00 0.32 O ATOM 0 H GLU A 33 -5.330 -8.359 -15.894 1.00 61.35 H new ATOM 0 HA GLU A 33 -6.778 -7.231 -13.610 1.00 23.52 H new ATOM 0 HB2 GLU A 33 -4.232 -7.832 -13.757 1.00 21.31 H new ATOM 0 HB3 GLU A 33 -4.090 -6.356 -14.692 1.00 21.31 H new ATOM 0 HG2 GLU A 33 -3.604 -5.662 -12.513 1.00 42.12 H new ATOM 0 HG3 GLU A 33 -5.278 -5.185 -12.724 1.00 42.12 H new TER 482 GLU A 33