USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 222 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 VAL N :NH3+ 177:sc= -0.546 (180deg=-0.584) USER MOD Single : A 2 LYS NZ :NH3+ 178:sc= 0.00259 (180deg=0.00233) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 86:sc= 0.00318 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -62:sc= 0.448 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.496 -0.077 0.072 1.00 73.43 N ATOM 2 CA VAL A 1 2.214 -0.048 -1.197 1.00 24.54 C ATOM 3 C VAL A 1 2.592 1.377 -1.582 1.00 3.43 C ATOM 4 O VAL A 1 2.262 2.331 -0.877 1.00 55.31 O ATOM 5 CB VAL A 1 1.377 -0.670 -2.330 1.00 64.13 C ATOM 6 CG1 VAL A 1 1.157 -2.154 -2.079 1.00 72.14 C ATOM 7 CG2 VAL A 1 0.049 0.058 -2.472 1.00 45.14 C ATOM 0 H1 VAL A 1 1.207 -1.053 0.285 1.00 73.43 H new ATOM 0 H2 VAL A 1 2.116 0.273 0.830 1.00 73.43 H new ATOM 0 H3 VAL A 1 0.653 0.528 0.008 1.00 73.43 H new ATOM 0 HA VAL A 1 3.121 -0.637 -1.061 1.00 24.54 H new ATOM 0 HB VAL A 1 1.926 -0.562 -3.265 1.00 64.13 H new ATOM 0 HG11 VAL A 1 0.564 -2.576 -2.890 1.00 72.14 H new ATOM 0 HG12 VAL A 1 2.120 -2.662 -2.032 1.00 72.14 H new ATOM 0 HG13 VAL A 1 0.629 -2.289 -1.135 1.00 72.14 H new ATOM 0 HG21 VAL A 1 -0.530 -0.395 -3.277 1.00 45.14 H new ATOM 0 HG22 VAL A 1 -0.508 -0.016 -1.538 1.00 45.14 H new ATOM 0 HG23 VAL A 1 0.232 1.107 -2.702 1.00 45.14 H new ATOM 17 N LYS A 2 3.287 1.516 -2.706 1.00 4.24 N ATOM 18 CA LYS A 2 3.710 2.826 -3.188 1.00 31.24 C ATOM 19 C LYS A 2 2.565 3.539 -3.900 1.00 61.33 C ATOM 20 O LYS A 2 2.585 4.758 -4.062 1.00 10.14 O ATOM 21 CB LYS A 2 4.904 2.683 -4.134 1.00 72.22 C ATOM 22 CG LYS A 2 4.524 2.202 -5.524 1.00 30.31 C ATOM 23 CD LYS A 2 4.262 3.366 -6.465 1.00 34.23 C ATOM 24 CE LYS A 2 4.318 2.929 -7.921 1.00 12.44 C ATOM 25 NZ LYS A 2 5.474 3.536 -8.637 1.00 72.12 N ATOM 0 H LYS A 2 3.570 0.737 -3.301 1.00 4.24 H new ATOM 0 HA LYS A 2 4.007 3.424 -2.327 1.00 31.24 H new ATOM 0 HB2 LYS A 2 5.409 3.646 -4.217 1.00 72.22 H new ATOM 0 HB3 LYS A 2 5.619 1.985 -3.700 1.00 72.22 H new ATOM 0 HG2 LYS A 2 5.324 1.581 -5.926 1.00 30.31 H new ATOM 0 HG3 LYS A 2 3.634 1.575 -5.462 1.00 30.31 H new ATOM 0 HD2 LYS A 2 3.284 3.796 -6.250 1.00 34.23 H new ATOM 0 HD3 LYS A 2 4.999 4.149 -6.290 1.00 34.23 H new ATOM 0 HE2 LYS A 2 4.389 1.842 -7.972 1.00 12.44 H new ATOM 0 HE3 LYS A 2 3.392 3.212 -8.421 1.00 12.44 H new ATOM 0 HZ1 LYS A 2 5.497 3.188 -9.617 1.00 72.12 H new ATOM 0 HZ2 LYS A 2 5.376 4.571 -8.640 1.00 72.12 H new ATOM 0 HZ3 LYS A 2 6.357 3.273 -8.155 1.00 72.12 H new ATOM 39 N GLY A 3 1.567 2.769 -4.324 1.00 51.20 N ATOM 40 CA GLY A 3 0.427 3.345 -5.013 1.00 41.41 C ATOM 41 C GLY A 3 -0.381 4.270 -4.124 1.00 72.42 C ATOM 42 O GLY A 3 -0.930 5.268 -4.591 1.00 72.43 O ATOM 0 H GLY A 3 1.528 1.757 -4.203 1.00 51.20 H new ATOM 0 HA2 GLY A 3 0.775 3.897 -5.886 1.00 41.41 H new ATOM 0 HA3 GLY A 3 -0.216 2.544 -5.378 1.00 41.41 H new ATOM 46 N ARG A 4 -0.456 3.937 -2.840 1.00 31.23 N ATOM 47 CA ARG A 4 -1.206 4.743 -1.884 1.00 62.00 C ATOM 48 C ARG A 4 -0.528 6.092 -1.660 1.00 61.44 C ATOM 49 O ARG A 4 -1.194 7.121 -1.550 1.00 0.33 O ATOM 50 CB ARG A 4 -1.340 4.001 -0.553 1.00 73.21 C ATOM 51 CG ARG A 4 -2.653 3.249 -0.405 1.00 61.20 C ATOM 52 CD ARG A 4 -2.724 2.061 -1.352 1.00 13.01 C ATOM 53 NE ARG A 4 -3.498 2.364 -2.553 1.00 44.41 N ATOM 54 CZ ARG A 4 -4.825 2.366 -2.591 1.00 54.14 C ATOM 55 NH1 ARG A 4 -5.524 2.083 -1.501 1.00 22.54 N ATOM 56 NH2 ARG A 4 -5.457 2.652 -3.722 1.00 54.44 N ATOM 0 H ARG A 4 -0.007 3.115 -2.437 1.00 31.23 H new ATOM 0 HA ARG A 4 -2.200 4.919 -2.296 1.00 62.00 H new ATOM 0 HB2 ARG A 4 -0.514 3.296 -0.455 1.00 73.21 H new ATOM 0 HB3 ARG A 4 -1.247 4.717 0.264 1.00 73.21 H new ATOM 0 HG2 ARG A 4 -2.762 2.903 0.623 1.00 61.20 H new ATOM 0 HG3 ARG A 4 -3.485 3.925 -0.604 1.00 61.20 H new ATOM 0 HD2 ARG A 4 -1.715 1.763 -1.637 1.00 13.01 H new ATOM 0 HD3 ARG A 4 -3.173 1.212 -0.836 1.00 13.01 H new ATOM 0 HE ARG A 4 -2.991 2.586 -3.410 1.00 44.41 H new ATOM 0 HH11 ARG A 4 -5.042 1.863 -0.629 1.00 22.54 H new ATOM 0 HH12 ARG A 4 -6.543 2.086 -1.534 1.00 22.54 H new ATOM 0 HH21 ARG A 4 -4.923 2.871 -4.563 1.00 54.44 H new ATOM 0 HH22 ARG A 4 -6.477 2.653 -3.750 1.00 54.44 H new ATOM 70 N ILE A 5 0.799 6.077 -1.595 1.00 1.15 N ATOM 71 CA ILE A 5 1.566 7.298 -1.385 1.00 4.43 C ATOM 72 C ILE A 5 1.836 8.012 -2.705 1.00 65.32 C ATOM 73 O ILE A 5 2.132 9.207 -2.728 1.00 63.50 O ATOM 74 CB ILE A 5 2.909 7.007 -0.688 1.00 15.44 C ATOM 75 CG1 ILE A 5 3.617 8.316 -0.331 1.00 21.33 C ATOM 76 CG2 ILE A 5 3.792 6.146 -1.578 1.00 11.03 C ATOM 77 CD1 ILE A 5 4.037 8.399 1.120 1.00 13.42 C ATOM 0 H ILE A 5 1.365 5.233 -1.685 1.00 1.15 H new ATOM 0 HA ILE A 5 0.964 7.941 -0.743 1.00 4.43 H new ATOM 0 HB ILE A 5 2.712 6.459 0.234 1.00 15.44 H new ATOM 0 HG12 ILE A 5 4.498 8.427 -0.963 1.00 21.33 H new ATOM 0 HG13 ILE A 5 2.955 9.152 -0.558 1.00 21.33 H new ATOM 0 HG21 ILE A 5 4.737 5.949 -1.072 1.00 11.03 H new ATOM 0 HG22 ILE A 5 3.288 5.202 -1.786 1.00 11.03 H new ATOM 0 HG23 ILE A 5 3.984 6.669 -2.515 1.00 11.03 H new ATOM 0 HD11 ILE A 5 4.532 9.353 1.301 1.00 13.42 H new ATOM 0 HD12 ILE A 5 3.157 8.320 1.759 1.00 13.42 H new ATOM 0 HD13 ILE A 5 4.725 7.584 1.347 1.00 13.42 H new ATOM 89 N ASP A 6 1.731 7.271 -3.803 1.00 40.52 N ATOM 90 CA ASP A 6 1.961 7.833 -5.129 1.00 51.51 C ATOM 91 C ASP A 6 0.859 8.822 -5.499 1.00 22.30 C ATOM 92 O ASP A 6 1.114 9.837 -6.147 1.00 30.44 O ATOM 93 CB ASP A 6 2.034 6.718 -6.173 1.00 44.33 C ATOM 94 CG ASP A 6 3.462 6.349 -6.527 1.00 12.15 C ATOM 95 OD1 ASP A 6 4.338 6.450 -5.642 1.00 15.34 O ATOM 96 OD2 ASP A 6 3.703 5.958 -7.688 1.00 1.25 O ATOM 0 H ASP A 6 1.488 6.280 -3.801 1.00 40.52 H new ATOM 0 HA ASP A 6 2.912 8.366 -5.111 1.00 51.51 H new ATOM 0 HB2 ASP A 6 1.517 5.836 -5.795 1.00 44.33 H new ATOM 0 HB3 ASP A 6 1.509 7.033 -7.075 1.00 44.33 H new ATOM 101 N ALA A 7 -0.366 8.517 -5.084 1.00 21.22 N ATOM 102 CA ALA A 7 -1.506 9.378 -5.371 1.00 12.45 C ATOM 103 C ALA A 7 -1.296 10.776 -4.797 1.00 73.31 C ATOM 104 O ALA A 7 -1.346 11.779 -5.509 1.00 10.00 O ATOM 105 CB ALA A 7 -2.784 8.765 -4.817 1.00 23.13 C ATOM 0 H ALA A 7 -0.594 7.680 -4.548 1.00 21.22 H new ATOM 0 HA ALA A 7 -1.599 9.467 -6.453 1.00 12.45 H new ATOM 0 HB1 ALA A 7 -3.627 9.419 -5.039 1.00 23.13 H new ATOM 0 HB2 ALA A 7 -2.950 7.791 -5.277 1.00 23.13 H new ATOM 0 HB3 ALA A 7 -2.692 8.645 -3.738 1.00 23.13 H new ATOM 111 N PRO A 8 -1.057 10.846 -3.479 1.00 63.42 N ATOM 112 CA PRO A 8 -0.835 12.115 -2.781 1.00 43.42 C ATOM 113 C PRO A 8 0.496 12.758 -3.157 1.00 0.34 C ATOM 114 O PRO A 8 0.634 13.981 -3.132 1.00 2.53 O ATOM 115 CB PRO A 8 -0.837 11.713 -1.304 1.00 44.32 C ATOM 116 CG PRO A 8 -0.430 10.280 -1.301 1.00 73.03 C ATOM 117 CD PRO A 8 -0.983 9.690 -2.569 1.00 54.22 C ATOM 0 HA PRO A 8 -1.591 12.858 -3.035 1.00 43.42 H new ATOM 0 HB2 PRO A 8 -0.142 12.323 -0.727 1.00 44.32 H new ATOM 0 HB3 PRO A 8 -1.823 11.845 -0.859 1.00 44.32 H new ATOM 0 HG2 PRO A 8 0.655 10.183 -1.266 1.00 73.03 H new ATOM 0 HG3 PRO A 8 -0.825 9.764 -0.426 1.00 73.03 H new ATOM 0 HD2 PRO A 8 -0.335 8.908 -2.965 1.00 54.22 H new ATOM 0 HD3 PRO A 8 -1.963 9.241 -2.409 1.00 54.22 H new ATOM 125 N ASP A 9 1.472 11.927 -3.504 1.00 41.03 N ATOM 126 CA ASP A 9 2.792 12.415 -3.887 1.00 0.03 C ATOM 127 C ASP A 9 2.796 12.893 -5.335 1.00 61.04 C ATOM 128 O ASP A 9 3.695 13.620 -5.758 1.00 3.34 O ATOM 129 CB ASP A 9 3.840 11.317 -3.696 1.00 10.42 C ATOM 130 CG ASP A 9 5.244 11.797 -4.006 1.00 41.34 C ATOM 131 OD1 ASP A 9 5.651 11.720 -5.185 1.00 12.41 O ATOM 132 OD2 ASP A 9 5.936 12.251 -3.071 1.00 62.42 O ATOM 0 H ASP A 9 1.374 10.912 -3.528 1.00 41.03 H new ATOM 0 HA ASP A 9 3.040 13.260 -3.244 1.00 0.03 H new ATOM 0 HB2 ASP A 9 3.801 10.956 -2.668 1.00 10.42 H new ATOM 0 HB3 ASP A 9 3.598 10.471 -4.340 1.00 10.42 H new ATOM 137 N PHE A 10 1.786 12.479 -6.093 1.00 33.44 N ATOM 138 CA PHE A 10 1.674 12.863 -7.495 1.00 33.51 C ATOM 139 C PHE A 10 1.634 14.381 -7.642 1.00 34.14 C ATOM 140 O PHE A 10 2.426 14.981 -8.369 1.00 33.24 O ATOM 141 CB PHE A 10 0.419 12.246 -8.116 1.00 33.41 C ATOM 142 CG PHE A 10 0.693 11.457 -9.364 1.00 43.25 C ATOM 143 CD1 PHE A 10 1.177 12.083 -10.502 1.00 74.24 C ATOM 144 CD2 PHE A 10 0.469 10.090 -9.400 1.00 54.51 C ATOM 145 CE1 PHE A 10 1.429 11.360 -11.653 1.00 23.42 C ATOM 146 CE2 PHE A 10 0.720 9.362 -10.548 1.00 32.14 C ATOM 147 CZ PHE A 10 1.202 9.997 -11.675 1.00 52.41 C ATOM 0 H PHE A 10 1.033 11.877 -5.759 1.00 33.44 H new ATOM 0 HA PHE A 10 2.553 12.488 -8.020 1.00 33.51 H new ATOM 0 HB2 PHE A 10 -0.058 11.596 -7.382 1.00 33.41 H new ATOM 0 HB3 PHE A 10 -0.291 13.041 -8.347 1.00 33.41 H new ATOM 0 HD1 PHE A 10 1.359 13.147 -10.489 1.00 74.24 H new ATOM 0 HD2 PHE A 10 0.094 9.587 -8.521 1.00 54.51 H new ATOM 0 HE1 PHE A 10 1.803 11.860 -12.534 1.00 23.42 H new ATOM 0 HE2 PHE A 10 0.539 8.297 -10.563 1.00 32.14 H new ATOM 0 HZ PHE A 10 1.401 9.430 -12.572 1.00 52.41 H new ATOM 157 N PRO A 11 0.688 15.018 -6.935 1.00 4.21 N ATOM 158 CA PRO A 11 0.521 16.474 -6.969 1.00 43.22 C ATOM 159 C PRO A 11 1.668 17.206 -6.280 1.00 61.30 C ATOM 160 O PRO A 11 1.983 18.346 -6.620 1.00 12.22 O ATOM 161 CB PRO A 11 -0.789 16.699 -6.210 1.00 60.23 C ATOM 162 CG PRO A 11 -0.911 15.519 -5.309 1.00 15.24 C ATOM 163 CD PRO A 11 -0.290 14.367 -6.048 1.00 22.33 C ATOM 0 HA PRO A 11 0.510 16.859 -7.989 1.00 43.22 H new ATOM 0 HB2 PRO A 11 -0.763 17.629 -5.643 1.00 60.23 H new ATOM 0 HB3 PRO A 11 -1.636 16.765 -6.893 1.00 60.23 H new ATOM 0 HG2 PRO A 11 -0.400 15.696 -4.363 1.00 15.24 H new ATOM 0 HG3 PRO A 11 -1.955 15.314 -5.074 1.00 15.24 H new ATOM 0 HD2 PRO A 11 0.191 13.665 -5.367 1.00 22.33 H new ATOM 0 HD3 PRO A 11 -1.033 13.805 -6.613 1.00 22.33 H new ATOM 171 N SER A 12 2.290 16.542 -5.311 1.00 33.14 N ATOM 172 CA SER A 12 3.400 17.131 -4.571 1.00 61.13 C ATOM 173 C SER A 12 4.706 16.986 -5.346 1.00 42.45 C ATOM 174 O SER A 12 5.683 17.685 -5.075 1.00 14.12 O ATOM 175 CB SER A 12 3.533 16.470 -3.198 1.00 3.42 C ATOM 176 OG SER A 12 3.612 17.443 -2.170 1.00 23.42 O ATOM 0 H SER A 12 2.044 15.596 -5.020 1.00 33.14 H new ATOM 0 HA SER A 12 3.193 18.193 -4.437 1.00 61.13 H new ATOM 0 HB2 SER A 12 2.678 15.817 -3.021 1.00 3.42 H new ATOM 0 HB3 SER A 12 4.423 15.842 -3.178 1.00 3.42 H new ATOM 0 HG SER A 12 3.695 16.996 -1.302 1.00 23.42 H new ATOM 182 N SER A 13 4.715 16.074 -6.313 1.00 45.33 N ATOM 183 CA SER A 13 5.902 15.834 -7.126 1.00 51.23 C ATOM 184 C SER A 13 6.348 17.114 -7.827 1.00 62.33 C ATOM 185 O SER A 13 7.504 17.528 -7.741 1.00 42.41 O ATOM 186 CB SER A 13 5.624 14.742 -8.161 1.00 43.44 C ATOM 187 OG SER A 13 6.658 13.773 -8.170 1.00 33.35 O ATOM 0 H SER A 13 3.914 15.489 -6.553 1.00 45.33 H new ATOM 0 HA SER A 13 6.704 15.504 -6.466 1.00 51.23 H new ATOM 0 HB2 SER A 13 4.672 14.260 -7.939 1.00 43.44 H new ATOM 0 HB3 SER A 13 5.532 15.189 -9.151 1.00 43.44 H new ATOM 0 HG SER A 13 6.456 13.085 -8.838 1.00 33.35 H new ATOM 193 N PRO A 14 5.410 17.756 -8.539 1.00 72.51 N ATOM 194 CA PRO A 14 5.681 18.997 -9.269 1.00 3.51 C ATOM 195 C PRO A 14 5.920 20.179 -8.335 1.00 31.45 C ATOM 196 O PRO A 14 6.559 21.161 -8.711 1.00 73.20 O ATOM 197 CB PRO A 14 4.407 19.213 -10.089 1.00 13.13 C ATOM 198 CG PRO A 14 3.342 18.502 -9.327 1.00 52.31 C ATOM 199 CD PRO A 14 4.011 17.318 -8.686 1.00 3.43 C ATOM 0 HA PRO A 14 6.585 18.924 -9.873 1.00 3.51 H new ATOM 0 HB2 PRO A 14 4.178 20.274 -10.193 1.00 13.13 H new ATOM 0 HB3 PRO A 14 4.511 18.809 -11.096 1.00 13.13 H new ATOM 0 HG2 PRO A 14 2.899 19.154 -8.575 1.00 52.31 H new ATOM 0 HG3 PRO A 14 2.536 18.184 -9.988 1.00 52.31 H new ATOM 0 HD2 PRO A 14 3.562 17.076 -7.723 1.00 3.43 H new ATOM 0 HD3 PRO A 14 3.932 16.426 -9.308 1.00 3.43 H new ATOM 207 N ALA A 15 5.403 20.076 -7.115 1.00 32.04 N ATOM 208 CA ALA A 15 5.562 21.135 -6.126 1.00 21.02 C ATOM 209 C ALA A 15 6.925 21.052 -5.447 1.00 30.53 C ATOM 210 O ALA A 15 7.583 22.069 -5.228 1.00 42.04 O ATOM 211 CB ALA A 15 4.449 21.062 -5.091 1.00 3.42 C ATOM 0 H ALA A 15 4.870 19.270 -6.788 1.00 32.04 H new ATOM 0 HA ALA A 15 5.500 22.093 -6.643 1.00 21.02 H new ATOM 0 HB1 ALA A 15 4.580 21.859 -4.359 1.00 3.42 H new ATOM 0 HB2 ALA A 15 3.484 21.179 -5.585 1.00 3.42 H new ATOM 0 HB3 ALA A 15 4.484 20.096 -4.587 1.00 3.42 H new ATOM 217 N ILE A 16 7.342 19.834 -5.115 1.00 12.43 N ATOM 218 CA ILE A 16 8.627 19.619 -4.461 1.00 14.43 C ATOM 219 C ILE A 16 9.779 19.786 -5.445 1.00 42.41 C ATOM 220 O ILE A 16 10.853 20.272 -5.085 1.00 35.42 O ATOM 221 CB ILE A 16 8.708 18.219 -3.826 1.00 34.34 C ATOM 222 CG1 ILE A 16 9.933 18.118 -2.915 1.00 63.33 C ATOM 223 CG2 ILE A 16 8.754 17.149 -4.906 1.00 62.04 C ATOM 224 CD1 ILE A 16 9.771 18.848 -1.601 1.00 23.04 C ATOM 0 H ILE A 16 6.809 18.982 -5.288 1.00 12.43 H new ATOM 0 HA ILE A 16 8.711 20.370 -3.676 1.00 14.43 H new ATOM 0 HB ILE A 16 7.815 18.059 -3.221 1.00 34.34 H new ATOM 0 HG12 ILE A 16 10.140 17.067 -2.714 1.00 63.33 H new ATOM 0 HG13 ILE A 16 10.800 18.519 -3.440 1.00 63.33 H new ATOM 0 HG21 ILE A 16 8.811 16.165 -4.441 1.00 62.04 H new ATOM 0 HG22 ILE A 16 7.853 17.210 -5.517 1.00 62.04 H new ATOM 0 HG23 ILE A 16 9.630 17.304 -5.535 1.00 62.04 H new ATOM 0 HD11 ILE A 16 10.678 18.733 -1.007 1.00 23.04 H new ATOM 0 HD12 ILE A 16 9.594 19.906 -1.792 1.00 23.04 H new ATOM 0 HD13 ILE A 16 8.924 18.431 -1.055 1.00 23.04 H new ATOM 236 N LEU A 17 9.550 19.383 -6.690 1.00 11.22 N ATOM 237 CA LEU A 17 10.569 19.490 -7.729 1.00 34.34 C ATOM 238 C LEU A 17 10.715 20.932 -8.202 1.00 11.30 C ATOM 239 O LEU A 17 11.805 21.368 -8.569 1.00 1.50 O ATOM 240 CB LEU A 17 10.216 18.586 -8.911 1.00 54.13 C ATOM 241 CG LEU A 17 11.397 18.012 -9.693 1.00 65.42 C ATOM 242 CD1 LEU A 17 12.196 19.127 -10.350 1.00 54.12 C ATOM 243 CD2 LEU A 17 12.289 17.182 -8.780 1.00 55.21 C ATOM 0 H LEU A 17 8.668 18.979 -7.005 1.00 11.22 H new ATOM 0 HA LEU A 17 11.521 19.169 -7.305 1.00 34.34 H new ATOM 0 HB2 LEU A 17 9.614 17.756 -8.541 1.00 54.13 H new ATOM 0 HB3 LEU A 17 9.590 19.152 -9.601 1.00 54.13 H new ATOM 0 HG LEU A 17 11.007 17.362 -10.476 1.00 65.42 H new ATOM 0 HD11 LEU A 17 13.033 18.699 -10.902 1.00 54.12 H new ATOM 0 HD12 LEU A 17 11.554 19.680 -11.036 1.00 54.12 H new ATOM 0 HD13 LEU A 17 12.575 19.803 -9.584 1.00 54.12 H new ATOM 0 HD21 LEU A 17 13.125 16.781 -9.354 1.00 55.21 H new ATOM 0 HD22 LEU A 17 12.670 17.810 -7.975 1.00 55.21 H new ATOM 0 HD23 LEU A 17 11.712 16.360 -8.357 1.00 55.21 H new ATOM 255 N GLY A 18 9.608 21.669 -8.189 1.00 2.32 N ATOM 256 CA GLY A 18 9.635 23.056 -8.617 1.00 21.31 C ATOM 257 C GLY A 18 10.114 23.991 -7.524 1.00 63.33 C ATOM 258 O GLY A 18 10.683 25.046 -7.805 1.00 0.13 O ATOM 0 H GLY A 18 8.693 21.331 -7.890 1.00 2.32 H new ATOM 0 HA2 GLY A 18 10.287 23.152 -9.485 1.00 21.31 H new ATOM 0 HA3 GLY A 18 8.636 23.355 -8.934 1.00 21.31 H new ATOM 262 N LYS A 19 9.883 23.605 -6.274 1.00 62.21 N ATOM 263 CA LYS A 19 10.294 24.416 -5.134 1.00 65.52 C ATOM 264 C LYS A 19 11.779 24.224 -4.838 1.00 15.53 C ATOM 265 O LYS A 19 12.451 25.143 -4.370 1.00 32.10 O ATOM 266 CB LYS A 19 9.466 24.054 -3.899 1.00 62.53 C ATOM 267 CG LYS A 19 8.063 24.635 -3.916 1.00 60.24 C ATOM 268 CD LYS A 19 7.170 23.967 -2.884 1.00 2.11 C ATOM 269 CE LYS A 19 6.760 24.940 -1.789 1.00 52.13 C ATOM 270 NZ LYS A 19 6.008 24.262 -0.697 1.00 62.33 N ATOM 0 H LYS A 19 9.413 22.735 -6.024 1.00 62.21 H new ATOM 0 HA LYS A 19 10.123 25.463 -5.384 1.00 65.52 H new ATOM 0 HB2 LYS A 19 9.400 22.969 -3.822 1.00 62.53 H new ATOM 0 HB3 LYS A 19 9.985 24.406 -3.008 1.00 62.53 H new ATOM 0 HG2 LYS A 19 8.109 25.706 -3.719 1.00 60.24 H new ATOM 0 HG3 LYS A 19 7.629 24.512 -4.908 1.00 60.24 H new ATOM 0 HD2 LYS A 19 6.280 23.572 -3.373 1.00 2.11 H new ATOM 0 HD3 LYS A 19 7.694 23.120 -2.442 1.00 2.11 H new ATOM 0 HE2 LYS A 19 7.649 25.417 -1.376 1.00 52.13 H new ATOM 0 HE3 LYS A 19 6.144 25.730 -2.218 1.00 52.13 H new ATOM 0 HZ1 LYS A 19 5.747 24.959 0.029 1.00 62.33 H new ATOM 0 HZ2 LYS A 19 5.147 23.828 -1.086 1.00 62.33 H new ATOM 0 HZ3 LYS A 19 6.605 23.525 -0.270 1.00 62.33 H new ATOM 284 N ALA A 20 12.283 23.027 -5.114 1.00 61.54 N ATOM 285 CA ALA A 20 13.688 22.717 -4.881 1.00 21.15 C ATOM 286 C ALA A 20 14.590 23.518 -5.814 1.00 14.34 C ATOM 287 O ALA A 20 15.675 23.948 -5.425 1.00 42.31 O ATOM 288 CB ALA A 20 13.936 21.226 -5.056 1.00 22.04 C ATOM 0 H ALA A 20 11.739 22.255 -5.500 1.00 61.54 H new ATOM 0 HA ALA A 20 13.930 22.997 -3.856 1.00 21.15 H new ATOM 0 HB1 ALA A 20 14.989 21.009 -4.879 1.00 22.04 H new ATOM 0 HB2 ALA A 20 13.326 20.670 -4.344 1.00 22.04 H new ATOM 0 HB3 ALA A 20 13.670 20.930 -6.071 1.00 22.04 H new ATOM 294 N ALA A 21 14.133 23.715 -7.046 1.00 35.40 N ATOM 295 CA ALA A 21 14.897 24.466 -8.034 1.00 25.52 C ATOM 296 C ALA A 21 14.940 25.949 -7.683 1.00 51.03 C ATOM 297 O ALA A 21 15.966 26.609 -7.851 1.00 61.23 O ATOM 298 CB ALA A 21 14.307 24.266 -9.422 1.00 31.33 C ATOM 0 H ALA A 21 13.237 23.365 -7.384 1.00 35.40 H new ATOM 0 HA ALA A 21 15.920 24.089 -8.029 1.00 25.52 H new ATOM 0 HB1 ALA A 21 14.888 24.833 -10.149 1.00 31.33 H new ATOM 0 HB2 ALA A 21 14.336 23.207 -9.680 1.00 31.33 H new ATOM 0 HB3 ALA A 21 13.274 24.614 -9.432 1.00 31.33 H new ATOM 304 N THR A 22 13.818 26.470 -7.196 1.00 31.43 N ATOM 305 CA THR A 22 13.726 27.876 -6.823 1.00 65.35 C ATOM 306 C THR A 22 14.338 28.121 -5.449 1.00 11.41 C ATOM 307 O THR A 22 14.760 29.235 -5.137 1.00 11.12 O ATOM 308 CB THR A 22 12.265 28.361 -6.817 1.00 14.13 C ATOM 309 OG1 THR A 22 11.689 28.200 -8.118 1.00 31.11 O ATOM 310 CG2 THR A 22 12.181 29.821 -6.397 1.00 21.11 C ATOM 0 H THR A 22 12.960 25.939 -7.051 1.00 31.43 H new ATOM 0 HA THR A 22 14.284 28.439 -7.571 1.00 65.35 H new ATOM 0 HB THR A 22 11.709 27.760 -6.098 1.00 14.13 H new ATOM 0 HG1 THR A 22 11.330 27.292 -8.207 1.00 31.11 H new ATOM 0 HG21 THR A 22 11.139 30.141 -6.400 1.00 21.11 H new ATOM 0 HG22 THR A 22 12.593 29.935 -5.394 1.00 21.11 H new ATOM 0 HG23 THR A 22 12.751 30.434 -7.095 1.00 21.11 H new ATOM 318 N ASP A 23 14.383 27.075 -4.631 1.00 42.43 N ATOM 319 CA ASP A 23 14.945 27.178 -3.290 1.00 23.55 C ATOM 320 C ASP A 23 16.469 27.231 -3.341 1.00 40.03 C ATOM 321 O ASP A 23 17.101 27.963 -2.579 1.00 63.34 O ATOM 322 CB ASP A 23 14.493 25.994 -2.433 1.00 0.25 C ATOM 323 CG ASP A 23 15.225 25.927 -1.106 1.00 73.55 C ATOM 324 OD1 ASP A 23 15.475 26.996 -0.511 1.00 70.23 O ATOM 325 OD2 ASP A 23 15.546 24.804 -0.663 1.00 43.44 O ATOM 0 H ASP A 23 14.037 26.147 -4.873 1.00 42.43 H new ATOM 0 HA ASP A 23 14.582 28.103 -2.841 1.00 23.55 H new ATOM 0 HB2 ASP A 23 13.421 26.070 -2.250 1.00 0.25 H new ATOM 0 HB3 ASP A 23 14.658 25.067 -2.983 1.00 0.25 H new ATOM 330 N VAL A 24 17.053 26.450 -4.245 1.00 2.15 N ATOM 331 CA VAL A 24 18.503 26.408 -4.396 1.00 53.30 C ATOM 332 C VAL A 24 19.029 27.702 -5.007 1.00 70.02 C ATOM 333 O VAL A 24 20.120 28.162 -4.669 1.00 55.42 O ATOM 334 CB VAL A 24 18.941 25.222 -5.276 1.00 2.34 C ATOM 335 CG1 VAL A 24 20.451 25.224 -5.461 1.00 11.12 C ATOM 336 CG2 VAL A 24 18.472 23.908 -4.670 1.00 14.20 C ATOM 0 H VAL A 24 16.544 25.838 -4.883 1.00 2.15 H new ATOM 0 HA VAL A 24 18.922 26.284 -3.398 1.00 53.30 H new ATOM 0 HB VAL A 24 18.478 25.329 -6.257 1.00 2.34 H new ATOM 0 HG11 VAL A 24 20.742 24.379 -6.085 1.00 11.12 H new ATOM 0 HG12 VAL A 24 20.757 26.153 -5.942 1.00 11.12 H new ATOM 0 HG13 VAL A 24 20.937 25.141 -4.489 1.00 11.12 H new ATOM 0 HG21 VAL A 24 18.790 23.081 -5.304 1.00 14.20 H new ATOM 0 HG22 VAL A 24 18.905 23.791 -3.677 1.00 14.20 H new ATOM 0 HG23 VAL A 24 17.385 23.910 -4.594 1.00 14.20 H new ATOM 346 N VAL A 25 18.246 28.285 -5.909 1.00 40.14 N ATOM 347 CA VAL A 25 18.632 29.528 -6.568 1.00 31.45 C ATOM 348 C VAL A 25 18.597 30.700 -5.593 1.00 60.50 C ATOM 349 O VAL A 25 19.435 31.598 -5.657 1.00 2.21 O ATOM 350 CB VAL A 25 17.711 29.840 -7.762 1.00 33.22 C ATOM 351 CG1 VAL A 25 18.107 31.156 -8.413 1.00 5.03 C ATOM 352 CG2 VAL A 25 17.746 28.704 -8.773 1.00 22.43 C ATOM 0 H VAL A 25 17.340 27.917 -6.200 1.00 40.14 H new ATOM 0 HA VAL A 25 19.651 29.391 -6.931 1.00 31.45 H new ATOM 0 HB VAL A 25 16.690 29.937 -7.394 1.00 33.22 H new ATOM 0 HG11 VAL A 25 17.445 31.359 -9.255 1.00 5.03 H new ATOM 0 HG12 VAL A 25 18.025 31.962 -7.684 1.00 5.03 H new ATOM 0 HG13 VAL A 25 19.136 31.091 -8.768 1.00 5.03 H new ATOM 0 HG21 VAL A 25 17.089 28.941 -9.610 1.00 22.43 H new ATOM 0 HG22 VAL A 25 18.765 28.572 -9.137 1.00 22.43 H new ATOM 0 HG23 VAL A 25 17.409 27.783 -8.297 1.00 22.43 H new ATOM 362 N ALA A 26 17.621 30.683 -4.691 1.00 24.23 N ATOM 363 CA ALA A 26 17.478 31.743 -3.700 1.00 65.34 C ATOM 364 C ALA A 26 18.446 31.543 -2.539 1.00 34.44 C ATOM 365 O ALA A 26 18.930 32.508 -1.949 1.00 22.12 O ATOM 366 CB ALA A 26 16.045 31.801 -3.193 1.00 23.13 C ATOM 0 H ALA A 26 16.918 29.947 -4.626 1.00 24.23 H new ATOM 0 HA ALA A 26 17.720 32.691 -4.180 1.00 65.34 H new ATOM 0 HB1 ALA A 26 15.953 32.597 -2.454 1.00 23.13 H new ATOM 0 HB2 ALA A 26 15.372 32.000 -4.027 1.00 23.13 H new ATOM 0 HB3 ALA A 26 15.782 30.848 -2.735 1.00 23.13 H new ATOM 372 N ALA A 27 18.722 30.284 -2.215 1.00 34.45 N ATOM 373 CA ALA A 27 19.632 29.957 -1.124 1.00 11.51 C ATOM 374 C ALA A 27 21.021 30.533 -1.378 1.00 21.14 C ATOM 375 O ALA A 27 21.816 30.691 -0.451 1.00 41.12 O ATOM 376 CB ALA A 27 19.710 28.450 -0.934 1.00 75.22 C ATOM 0 H ALA A 27 18.328 29.473 -2.693 1.00 34.45 H new ATOM 0 HA ALA A 27 19.241 30.406 -0.211 1.00 11.51 H new ATOM 0 HB1 ALA A 27 20.393 28.221 -0.116 1.00 75.22 H new ATOM 0 HB2 ALA A 27 18.719 28.061 -0.699 1.00 75.22 H new ATOM 0 HB3 ALA A 27 20.074 27.986 -1.851 1.00 75.22 H new ATOM 382 N TRP A 28 21.307 30.843 -2.637 1.00 15.21 N ATOM 383 CA TRP A 28 22.601 31.401 -3.012 1.00 22.41 C ATOM 384 C TRP A 28 22.857 32.718 -2.289 1.00 14.35 C ATOM 385 O TRP A 28 24.005 33.109 -2.075 1.00 34.53 O ATOM 386 CB TRP A 28 22.669 31.614 -4.525 1.00 32.30 C ATOM 387 CG TRP A 28 23.912 31.055 -5.149 1.00 33.24 C ATOM 388 CD1 TRP A 28 24.891 31.755 -5.794 1.00 21.33 C ATOM 389 CD2 TRP A 28 24.307 29.679 -5.188 1.00 12.23 C ATOM 390 NE1 TRP A 28 25.871 30.897 -6.232 1.00 22.05 N ATOM 391 CE2 TRP A 28 25.537 29.618 -5.871 1.00 51.35 C ATOM 392 CE3 TRP A 28 23.743 28.493 -4.710 1.00 14.41 C ATOM 393 CZ2 TRP A 28 26.209 28.418 -6.089 1.00 12.42 C ATOM 394 CZ3 TRP A 28 24.411 27.303 -4.927 1.00 14.33 C ATOM 395 CH2 TRP A 28 25.633 27.273 -5.610 1.00 63.23 C ATOM 0 H TRP A 28 20.660 30.717 -3.416 1.00 15.21 H new ATOM 0 HA TRP A 28 23.373 30.691 -2.717 1.00 22.41 H new ATOM 0 HB2 TRP A 28 21.798 31.151 -4.989 1.00 32.30 H new ATOM 0 HB3 TRP A 28 22.613 32.682 -4.737 1.00 32.30 H new ATOM 0 HD1 TRP A 28 24.895 32.825 -5.939 1.00 21.33 H new ATOM 0 HE1 TRP A 28 26.711 31.168 -6.743 1.00 22.05 H new ATOM 0 HE3 TRP A 28 22.802 28.506 -4.180 1.00 14.41 H new ATOM 0 HZ2 TRP A 28 27.151 28.392 -6.617 1.00 12.42 H new ATOM 0 HZ3 TRP A 28 23.983 26.380 -4.564 1.00 14.33 H new ATOM 0 HH2 TRP A 28 26.131 26.327 -5.762 1.00 63.23 H new ATOM 406 N LYS A 29 21.780 33.401 -1.913 1.00 60.43 N ATOM 407 CA LYS A 29 21.887 34.675 -1.212 1.00 70.41 C ATOM 408 C LYS A 29 22.328 34.465 0.233 1.00 61.11 C ATOM 409 O LYS A 29 23.028 35.300 0.805 1.00 23.15 O ATOM 410 CB LYS A 29 20.547 35.413 -1.245 1.00 72.44 C ATOM 411 CG LYS A 29 19.510 34.834 -0.298 1.00 2.34 C ATOM 412 CD LYS A 29 18.099 35.043 -0.820 1.00 52.12 C ATOM 413 CE LYS A 29 17.453 36.275 -0.204 1.00 70.23 C ATOM 414 NZ LYS A 29 16.741 35.953 1.063 1.00 33.51 N ATOM 0 H LYS A 29 20.823 33.093 -2.082 1.00 60.43 H new ATOM 0 HA LYS A 29 22.640 35.278 -1.719 1.00 70.41 H new ATOM 0 HB2 LYS A 29 20.712 36.460 -0.993 1.00 72.44 H new ATOM 0 HB3 LYS A 29 20.153 35.388 -2.261 1.00 72.44 H new ATOM 0 HG2 LYS A 29 19.695 33.768 -0.163 1.00 2.34 H new ATOM 0 HG3 LYS A 29 19.609 35.302 0.682 1.00 2.34 H new ATOM 0 HD2 LYS A 29 18.123 35.147 -1.905 1.00 52.12 H new ATOM 0 HD3 LYS A 29 17.494 34.164 -0.598 1.00 52.12 H new ATOM 0 HE2 LYS A 29 18.218 37.027 -0.010 1.00 70.23 H new ATOM 0 HE3 LYS A 29 16.751 36.710 -0.915 1.00 70.23 H new ATOM 0 HZ1 LYS A 29 16.315 36.818 1.451 1.00 33.51 H new ATOM 0 HZ2 LYS A 29 15.994 35.254 0.874 1.00 33.51 H new ATOM 0 HZ3 LYS A 29 17.416 35.561 1.750 1.00 33.51 H new ATOM 428 N SER A 30 21.915 33.344 0.816 1.00 1.34 N ATOM 429 CA SER A 30 22.266 33.026 2.196 1.00 41.35 C ATOM 430 C SER A 30 23.779 32.930 2.363 1.00 45.24 C ATOM 431 O SER A 30 24.327 31.842 2.533 1.00 42.24 O ATOM 432 CB SER A 30 21.610 31.711 2.621 1.00 41.13 C ATOM 433 OG SER A 30 22.084 31.291 3.888 1.00 3.23 O ATOM 0 H SER A 30 21.337 32.641 0.355 1.00 1.34 H new ATOM 0 HA SER A 30 21.898 33.830 2.833 1.00 41.35 H new ATOM 0 HB2 SER A 30 20.528 31.836 2.657 1.00 41.13 H new ATOM 0 HB3 SER A 30 21.817 30.941 1.878 1.00 41.13 H new ATOM 0 HG SER A 30 23.048 31.123 3.837 1.00 3.23 H new TER 439 SER A 30