USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=5 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+ 174:sc= -0.478 (180deg=-0.62) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.200 0.128 0.288 1.00 34.21 N ATOM 2 CA VAL A 1 2.017 0.088 -0.918 1.00 61.55 C ATOM 3 C VAL A 1 2.412 1.492 -1.362 1.00 25.45 C ATOM 4 O VAL A 1 2.082 2.479 -0.704 1.00 25.44 O ATOM 5 CB VAL A 1 1.279 -0.615 -2.074 1.00 13.45 C ATOM 6 CG1 VAL A 1 1.076 -2.089 -1.760 1.00 62.11 C ATOM 7 CG2 VAL A 1 -0.053 0.068 -2.347 1.00 43.55 C ATOM 0 H1 VAL A 1 0.861 -0.830 0.510 1.00 34.21 H new ATOM 0 H2 VAL A 1 1.769 0.486 1.081 1.00 34.21 H new ATOM 0 H3 VAL A 1 0.385 0.756 0.135 1.00 34.21 H new ATOM 0 HA VAL A 1 2.915 -0.478 -0.672 1.00 61.55 H new ATOM 0 HB VAL A 1 1.892 -0.541 -2.972 1.00 13.45 H new ATOM 0 HG11 VAL A 1 0.553 -2.569 -2.588 1.00 62.11 H new ATOM 0 HG12 VAL A 1 2.045 -2.567 -1.617 1.00 62.11 H new ATOM 0 HG13 VAL A 1 0.484 -2.189 -0.850 1.00 62.11 H new ATOM 0 HG21 VAL A 1 -0.562 -0.441 -3.166 1.00 43.55 H new ATOM 0 HG22 VAL A 1 -0.674 0.025 -1.452 1.00 43.55 H new ATOM 0 HG23 VAL A 1 0.121 1.109 -2.619 1.00 43.55 H new ATOM 17 N LYS A 2 3.122 1.575 -2.482 1.00 74.31 N ATOM 18 CA LYS A 2 3.562 2.858 -3.016 1.00 53.12 C ATOM 19 C LYS A 2 2.431 3.549 -3.772 1.00 3.41 C ATOM 20 O LYS A 2 2.466 4.760 -3.988 1.00 74.13 O ATOM 21 CB LYS A 2 4.764 2.663 -3.943 1.00 21.14 C ATOM 22 CG LYS A 2 4.393 2.134 -5.317 1.00 63.13 C ATOM 23 CD LYS A 2 4.155 3.264 -6.304 1.00 51.41 C ATOM 24 CE LYS A 2 5.427 3.625 -7.056 1.00 12.50 C ATOM 25 NZ LYS A 2 5.164 4.589 -8.160 1.00 52.33 N ATOM 0 H LYS A 2 3.405 0.768 -3.038 1.00 74.31 H new ATOM 0 HA LYS A 2 3.856 3.490 -2.178 1.00 53.12 H new ATOM 0 HB2 LYS A 2 5.282 3.615 -4.057 1.00 21.14 H new ATOM 0 HB3 LYS A 2 5.465 1.973 -3.474 1.00 21.14 H new ATOM 0 HG2 LYS A 2 5.190 1.489 -5.687 1.00 63.13 H new ATOM 0 HG3 LYS A 2 3.495 1.521 -5.241 1.00 63.13 H new ATOM 0 HD2 LYS A 2 3.382 2.971 -7.014 1.00 51.41 H new ATOM 0 HD3 LYS A 2 3.784 4.140 -5.773 1.00 51.41 H new ATOM 0 HE2 LYS A 2 6.149 4.056 -6.362 1.00 12.50 H new ATOM 0 HE3 LYS A 2 5.877 2.720 -7.464 1.00 12.50 H new ATOM 0 HZ1 LYS A 2 6.056 4.810 -8.648 1.00 52.33 H new ATOM 0 HZ2 LYS A 2 4.494 4.169 -8.836 1.00 52.33 H new ATOM 0 HZ3 LYS A 2 4.758 5.463 -7.769 1.00 52.33 H new ATOM 39 N GLY A 3 1.429 2.772 -4.170 1.00 70.40 N ATOM 40 CA GLY A 3 0.302 3.327 -4.896 1.00 11.42 C ATOM 41 C GLY A 3 -0.524 4.274 -4.048 1.00 31.04 C ATOM 42 O GLY A 3 -1.041 5.274 -4.546 1.00 35.30 O ATOM 0 H GLY A 3 1.378 1.767 -4.002 1.00 70.40 H new ATOM 0 HA2 GLY A 3 0.666 3.856 -5.777 1.00 11.42 H new ATOM 0 HA3 GLY A 3 -0.333 2.515 -5.252 1.00 11.42 H new ATOM 46 N ARG A 4 -0.650 3.958 -2.763 1.00 4.22 N ATOM 47 CA ARG A 4 -1.421 4.787 -1.844 1.00 72.33 C ATOM 48 C ARG A 4 -0.748 6.140 -1.637 1.00 1.23 C ATOM 49 O ARG A 4 -1.415 7.173 -1.572 1.00 54.04 O ATOM 50 CB ARG A 4 -1.587 4.076 -0.500 1.00 13.23 C ATOM 51 CG ARG A 4 -2.186 2.684 -0.616 1.00 55.24 C ATOM 52 CD ARG A 4 -3.531 2.714 -1.326 1.00 41.24 C ATOM 53 NE ARG A 4 -4.399 1.620 -0.901 1.00 31.31 N ATOM 54 CZ ARG A 4 -4.263 0.367 -1.323 1.00 14.43 C ATOM 55 NH1 ARG A 4 -3.299 0.053 -2.177 1.00 32.23 N ATOM 56 NH2 ARG A 4 -5.093 -0.573 -0.890 1.00 30.42 N ATOM 0 H ARG A 4 -0.228 3.134 -2.335 1.00 4.22 H new ATOM 0 HA ARG A 4 -2.405 4.954 -2.283 1.00 72.33 H new ATOM 0 HB2 ARG A 4 -0.614 4.004 -0.014 1.00 13.23 H new ATOM 0 HB3 ARG A 4 -2.222 4.683 0.146 1.00 13.23 H new ATOM 0 HG2 ARG A 4 -1.500 2.036 -1.161 1.00 55.24 H new ATOM 0 HG3 ARG A 4 -2.308 2.255 0.379 1.00 55.24 H new ATOM 0 HD2 ARG A 4 -4.024 3.666 -1.128 1.00 41.24 H new ATOM 0 HD3 ARG A 4 -3.374 2.654 -2.403 1.00 41.24 H new ATOM 0 HE ARG A 4 -5.151 1.829 -0.244 1.00 31.31 H new ATOM 0 HH11 ARG A 4 -2.660 0.774 -2.512 1.00 32.23 H new ATOM 0 HH12 ARG A 4 -3.197 -0.909 -2.499 1.00 32.23 H new ATOM 0 HH21 ARG A 4 -5.836 -0.334 -0.233 1.00 30.42 H new ATOM 0 HH22 ARG A 4 -4.988 -1.534 -1.214 1.00 30.42 H new ATOM 70 N ILE A 5 0.577 6.127 -1.532 1.00 74.52 N ATOM 71 CA ILE A 5 1.339 7.352 -1.333 1.00 4.45 C ATOM 72 C ILE A 5 1.646 8.032 -2.663 1.00 22.22 C ATOM 73 O ILE A 5 1.950 9.224 -2.707 1.00 50.11 O ATOM 74 CB ILE A 5 2.662 7.078 -0.592 1.00 14.41 C ATOM 75 CG1 ILE A 5 3.357 8.395 -0.240 1.00 15.34 C ATOM 76 CG2 ILE A 5 3.572 6.203 -1.440 1.00 2.10 C ATOM 77 CD1 ILE A 5 4.184 8.323 1.024 1.00 21.55 C ATOM 0 H ILE A 5 1.144 5.281 -1.582 1.00 74.52 H new ATOM 0 HA ILE A 5 0.721 8.012 -0.725 1.00 4.45 H new ATOM 0 HB ILE A 5 2.440 6.548 0.334 1.00 14.41 H new ATOM 0 HG12 ILE A 5 4.000 8.690 -1.069 1.00 15.34 H new ATOM 0 HG13 ILE A 5 2.604 9.175 -0.128 1.00 15.34 H new ATOM 0 HG21 ILE A 5 4.503 6.018 -0.903 1.00 2.10 H new ATOM 0 HG22 ILE A 5 3.077 5.254 -1.645 1.00 2.10 H new ATOM 0 HG23 ILE A 5 3.790 6.709 -2.381 1.00 2.10 H new ATOM 0 HD11 ILE A 5 4.647 9.292 1.211 1.00 21.55 H new ATOM 0 HD12 ILE A 5 3.542 8.059 1.864 1.00 21.55 H new ATOM 0 HD13 ILE A 5 4.960 7.566 0.909 1.00 21.55 H new ATOM 89 N ASP A 6 1.563 7.266 -3.745 1.00 31.11 N ATOM 90 CA ASP A 6 1.829 7.794 -5.078 1.00 13.21 C ATOM 91 C ASP A 6 0.742 8.778 -5.499 1.00 75.23 C ATOM 92 O ASP A 6 1.018 9.776 -6.164 1.00 74.22 O ATOM 93 CB ASP A 6 1.923 6.653 -6.092 1.00 52.54 C ATOM 94 CG ASP A 6 1.890 7.149 -7.525 1.00 33.50 C ATOM 95 OD1 ASP A 6 2.926 7.658 -8.001 1.00 50.01 O ATOM 96 OD2 ASP A 6 0.828 7.026 -8.170 1.00 71.33 O ATOM 0 H ASP A 6 1.314 6.277 -3.725 1.00 31.11 H new ATOM 0 HA ASP A 6 2.781 8.323 -5.050 1.00 13.21 H new ATOM 0 HB2 ASP A 6 2.845 6.096 -5.924 1.00 52.54 H new ATOM 0 HB3 ASP A 6 1.098 5.959 -5.931 1.00 52.54 H new ATOM 101 N ALA A 7 -0.495 8.488 -5.109 1.00 13.25 N ATOM 102 CA ALA A 7 -1.624 9.347 -5.445 1.00 3.42 C ATOM 103 C ALA A 7 -1.422 10.757 -4.899 1.00 71.02 C ATOM 104 O ALA A 7 -1.450 11.743 -5.635 1.00 42.44 O ATOM 105 CB ALA A 7 -2.918 8.752 -4.910 1.00 41.30 C ATOM 0 H ALA A 7 -0.741 7.664 -4.560 1.00 13.25 H new ATOM 0 HA ALA A 7 -1.689 9.412 -6.531 1.00 3.42 H new ATOM 0 HB1 ALA A 7 -3.752 9.404 -5.168 1.00 41.30 H new ATOM 0 HB2 ALA A 7 -3.076 7.768 -5.352 1.00 41.30 H new ATOM 0 HB3 ALA A 7 -2.854 8.657 -3.826 1.00 41.30 H new ATOM 111 N PRO A 8 -1.215 10.857 -3.578 1.00 20.22 N ATOM 112 CA PRO A 8 -1.005 12.142 -2.904 1.00 61.13 C ATOM 113 C PRO A 8 0.337 12.771 -3.261 1.00 65.14 C ATOM 114 O PRO A 8 0.480 13.994 -3.262 1.00 61.32 O ATOM 115 CB PRO A 8 -1.045 11.775 -1.419 1.00 32.41 C ATOM 116 CG PRO A 8 -0.645 10.340 -1.372 1.00 52.33 C ATOM 117 CD PRO A 8 -1.169 9.723 -2.639 1.00 72.14 C ATOM 0 HA PRO A 8 -1.752 12.881 -3.194 1.00 61.13 H new ATOM 0 HB2 PRO A 8 -0.362 12.396 -0.839 1.00 32.41 H new ATOM 0 HB3 PRO A 8 -2.041 11.922 -1.002 1.00 32.41 H new ATOM 0 HG2 PRO A 8 0.438 10.239 -1.308 1.00 52.33 H new ATOM 0 HG3 PRO A 8 -1.064 9.846 -0.495 1.00 52.33 H new ATOM 0 HD2 PRO A 8 -0.515 8.929 -3.000 1.00 72.14 H new ATOM 0 HD3 PRO A 8 -2.155 9.282 -2.493 1.00 72.14 H new ATOM 125 N ASP A 9 1.318 11.928 -3.565 1.00 4.04 N ATOM 126 CA ASP A 9 2.650 12.402 -3.925 1.00 74.02 C ATOM 127 C ASP A 9 2.692 12.845 -5.384 1.00 51.03 C ATOM 128 O ASP A 9 3.604 13.559 -5.801 1.00 64.20 O ATOM 129 CB ASP A 9 3.688 11.306 -3.682 1.00 32.51 C ATOM 130 CG ASP A 9 5.109 11.804 -3.860 1.00 74.33 C ATOM 131 OD1 ASP A 9 5.316 13.034 -3.814 1.00 43.51 O ATOM 132 OD2 ASP A 9 6.013 10.963 -4.045 1.00 72.22 O ATOM 0 H ASP A 9 1.216 10.913 -3.569 1.00 4.04 H new ATOM 0 HA ASP A 9 2.886 13.260 -3.296 1.00 74.02 H new ATOM 0 HB2 ASP A 9 3.568 10.913 -2.672 1.00 32.51 H new ATOM 0 HB3 ASP A 9 3.507 10.480 -4.369 1.00 32.51 H new ATOM 137 N PHE A 10 1.699 12.416 -6.157 1.00 1.14 N ATOM 138 CA PHE A 10 1.624 12.767 -7.570 1.00 71.21 C ATOM 139 C PHE A 10 1.594 14.281 -7.754 1.00 3.31 C ATOM 140 O PHE A 10 2.407 14.861 -8.475 1.00 20.52 O ATOM 141 CB PHE A 10 0.382 12.140 -8.207 1.00 40.04 C ATOM 142 CG PHE A 10 0.675 11.377 -9.467 1.00 63.33 C ATOM 143 CD1 PHE A 10 1.427 10.213 -9.429 1.00 52.20 C ATOM 144 CD2 PHE A 10 0.199 11.822 -10.690 1.00 1.32 C ATOM 145 CE1 PHE A 10 1.699 9.510 -10.587 1.00 73.51 C ATOM 146 CE2 PHE A 10 0.467 11.122 -11.851 1.00 45.52 C ATOM 147 CZ PHE A 10 1.217 9.964 -11.799 1.00 64.14 C ATOM 0 H PHE A 10 0.936 11.825 -5.828 1.00 1.14 H new ATOM 0 HA PHE A 10 2.514 12.377 -8.063 1.00 71.21 H new ATOM 0 HB2 PHE A 10 -0.087 11.470 -7.487 1.00 40.04 H new ATOM 0 HB3 PHE A 10 -0.340 12.926 -8.427 1.00 40.04 H new ATOM 0 HD1 PHE A 10 1.804 9.852 -8.484 1.00 52.20 H new ATOM 0 HD2 PHE A 10 -0.389 12.727 -10.736 1.00 1.32 H new ATOM 0 HE1 PHE A 10 2.288 8.606 -10.544 1.00 73.51 H new ATOM 0 HE2 PHE A 10 0.090 11.480 -12.798 1.00 45.52 H new ATOM 0 HZ PHE A 10 1.426 9.414 -12.705 1.00 64.14 H new ATOM 157 N PRO A 11 0.634 14.939 -7.087 1.00 3.11 N ATOM 158 CA PRO A 11 0.475 16.394 -7.160 1.00 54.41 C ATOM 159 C PRO A 11 1.607 17.138 -6.460 1.00 30.21 C ATOM 160 O PRO A 11 1.935 18.269 -6.819 1.00 30.34 O ATOM 161 CB PRO A 11 -0.853 16.642 -6.440 1.00 53.22 C ATOM 162 CG PRO A 11 -1.004 15.485 -5.514 1.00 42.10 C ATOM 163 CD PRO A 11 -0.369 14.313 -6.209 1.00 63.24 C ATOM 0 HA PRO A 11 0.492 16.754 -8.189 1.00 54.41 H new ATOM 0 HB2 PRO A 11 -0.838 17.586 -5.895 1.00 53.22 H new ATOM 0 HB3 PRO A 11 -1.682 16.695 -7.146 1.00 53.22 H new ATOM 0 HG2 PRO A 11 -0.517 15.683 -4.559 1.00 42.10 H new ATOM 0 HG3 PRO A 11 -2.055 15.290 -5.301 1.00 42.10 H new ATOM 0 HD2 PRO A 11 0.091 13.626 -5.499 1.00 63.24 H new ATOM 0 HD3 PRO A 11 -1.100 13.740 -6.779 1.00 63.24 H new ATOM 171 N SER A 12 2.201 16.495 -5.460 1.00 2.04 N ATOM 172 CA SER A 12 3.295 17.097 -4.707 1.00 2.23 C ATOM 173 C SER A 12 4.620 16.929 -5.445 1.00 12.11 C ATOM 174 O SER A 12 5.593 17.629 -5.165 1.00 14.34 O ATOM 175 CB SER A 12 3.391 16.470 -3.315 1.00 33.52 C ATOM 176 OG SER A 12 4.090 17.317 -2.420 1.00 13.31 O ATOM 0 H SER A 12 1.943 15.557 -5.152 1.00 2.04 H new ATOM 0 HA SER A 12 3.089 18.162 -4.604 1.00 2.23 H new ATOM 0 HB2 SER A 12 2.390 16.277 -2.930 1.00 33.52 H new ATOM 0 HB3 SER A 12 3.898 15.508 -3.381 1.00 33.52 H new ATOM 0 HG SER A 12 4.136 16.894 -1.537 1.00 13.31 H new ATOM 182 N SER A 13 4.649 15.995 -6.390 1.00 31.21 N ATOM 183 CA SER A 13 5.854 15.731 -7.167 1.00 23.32 C ATOM 184 C SER A 13 6.323 16.991 -7.888 1.00 31.20 C ATOM 185 O SER A 13 7.478 17.403 -7.784 1.00 3.31 O ATOM 186 CB SER A 13 5.598 14.614 -8.181 1.00 45.20 C ATOM 187 OG SER A 13 6.597 13.612 -8.099 1.00 50.11 O ATOM 0 H SER A 13 3.852 15.408 -6.636 1.00 31.21 H new ATOM 0 HA SER A 13 6.638 15.415 -6.479 1.00 23.32 H new ATOM 0 HB2 SER A 13 4.619 14.171 -8.000 1.00 45.20 H new ATOM 0 HB3 SER A 13 5.578 15.030 -9.188 1.00 45.20 H new ATOM 0 HG SER A 13 6.410 12.909 -8.756 1.00 50.11 H new ATOM 193 N PRO A 14 5.405 17.618 -8.638 1.00 12.30 N ATOM 194 CA PRO A 14 5.699 18.841 -9.391 1.00 62.23 C ATOM 195 C PRO A 14 5.920 20.044 -8.481 1.00 21.22 C ATOM 196 O PRO A 14 6.581 21.010 -8.862 1.00 32.51 O ATOM 197 CB PRO A 14 4.446 19.041 -10.247 1.00 32.31 C ATOM 198 CG PRO A 14 3.360 18.353 -9.494 1.00 73.12 C ATOM 199 CD PRO A 14 4.008 17.183 -8.808 1.00 24.22 C ATOM 0 HA PRO A 14 6.618 18.751 -9.970 1.00 62.23 H new ATOM 0 HB2 PRO A 14 4.224 20.099 -10.383 1.00 32.31 H new ATOM 0 HB3 PRO A 14 4.573 18.611 -11.241 1.00 32.31 H new ATOM 0 HG2 PRO A 14 2.902 19.025 -8.769 1.00 73.12 H new ATOM 0 HG3 PRO A 14 2.569 18.022 -10.166 1.00 73.12 H new ATOM 0 HD2 PRO A 14 3.535 16.967 -7.850 1.00 24.22 H new ATOM 0 HD3 PRO A 14 3.940 16.276 -9.409 1.00 24.22 H new ATOM 207 N ALA A 15 5.363 19.978 -7.276 1.00 2.32 N ATOM 208 CA ALA A 15 5.502 21.061 -6.310 1.00 51.43 C ATOM 209 C ALA A 15 6.845 20.988 -5.592 1.00 31.43 C ATOM 210 O ALA A 15 7.503 22.007 -5.380 1.00 32.20 O ATOM 211 CB ALA A 15 4.360 21.022 -5.305 1.00 64.41 C ATOM 0 H ALA A 15 4.811 19.186 -6.946 1.00 2.32 H new ATOM 0 HA ALA A 15 5.461 22.006 -6.852 1.00 51.43 H new ATOM 0 HB1 ALA A 15 4.477 21.836 -4.590 1.00 64.41 H new ATOM 0 HB2 ALA A 15 3.410 21.132 -5.829 1.00 64.41 H new ATOM 0 HB3 ALA A 15 4.374 20.069 -4.776 1.00 64.41 H new ATOM 217 N ILE A 16 7.245 19.777 -5.219 1.00 22.15 N ATOM 218 CA ILE A 16 8.510 19.571 -4.524 1.00 1.40 C ATOM 219 C ILE A 16 9.690 19.700 -5.481 1.00 42.42 C ATOM 220 O ILE A 16 10.761 20.178 -5.103 1.00 70.24 O ATOM 221 CB ILE A 16 8.562 18.190 -3.846 1.00 62.51 C ATOM 222 CG1 ILE A 16 9.749 18.114 -2.884 1.00 23.33 C ATOM 223 CG2 ILE A 16 8.651 17.089 -4.893 1.00 11.11 C ATOM 224 CD1 ILE A 16 9.585 18.978 -1.653 1.00 25.20 C ATOM 0 H ILE A 16 6.712 18.924 -5.386 1.00 22.15 H new ATOM 0 HA ILE A 16 8.579 20.344 -3.759 1.00 1.40 H new ATOM 0 HB ILE A 16 7.645 18.048 -3.274 1.00 62.51 H new ATOM 0 HG12 ILE A 16 9.890 17.078 -2.575 1.00 23.33 H new ATOM 0 HG13 ILE A 16 10.654 18.415 -3.412 1.00 23.33 H new ATOM 0 HG21 ILE A 16 8.687 16.118 -4.398 1.00 11.11 H new ATOM 0 HG22 ILE A 16 7.777 17.133 -5.542 1.00 11.11 H new ATOM 0 HG23 ILE A 16 9.553 17.226 -5.489 1.00 11.11 H new ATOM 0 HD11 ILE A 16 10.464 18.875 -1.016 1.00 25.20 H new ATOM 0 HD12 ILE A 16 9.474 20.020 -1.952 1.00 25.20 H new ATOM 0 HD13 ILE A 16 8.699 18.662 -1.102 1.00 25.20 H new ATOM 236 N LEU A 17 9.487 19.274 -6.723 1.00 20.44 N ATOM 237 CA LEU A 17 10.534 19.343 -7.736 1.00 72.14 C ATOM 238 C LEU A 17 10.709 20.771 -8.241 1.00 40.54 C ATOM 239 O LEU A 17 11.814 21.187 -8.590 1.00 35.45 O ATOM 240 CB LEU A 17 10.201 18.414 -8.905 1.00 63.23 C ATOM 241 CG LEU A 17 11.356 18.090 -9.854 1.00 74.24 C ATOM 242 CD1 LEU A 17 11.725 16.617 -9.763 1.00 54.40 C ATOM 243 CD2 LEU A 17 10.991 18.462 -11.284 1.00 50.51 C ATOM 0 H LEU A 17 8.607 18.877 -7.053 1.00 20.44 H new ATOM 0 HA LEU A 17 11.470 19.021 -7.279 1.00 72.14 H new ATOM 0 HB2 LEU A 17 9.815 17.478 -8.501 1.00 63.23 H new ATOM 0 HB3 LEU A 17 9.396 18.866 -9.485 1.00 63.23 H new ATOM 0 HG LEU A 17 12.223 18.680 -9.555 1.00 74.24 H new ATOM 0 HD11 LEU A 17 12.548 16.405 -10.445 1.00 54.40 H new ATOM 0 HD12 LEU A 17 12.029 16.380 -8.743 1.00 54.40 H new ATOM 0 HD13 LEU A 17 10.863 16.008 -10.035 1.00 54.40 H new ATOM 0 HD21 LEU A 17 11.824 18.225 -11.946 1.00 50.51 H new ATOM 0 HD22 LEU A 17 10.110 17.899 -11.593 1.00 50.51 H new ATOM 0 HD23 LEU A 17 10.777 19.529 -11.339 1.00 50.51 H new ATOM 255 N GLY A 18 9.611 21.520 -8.277 1.00 12.44 N ATOM 256 CA GLY A 18 9.665 22.895 -8.738 1.00 50.12 C ATOM 257 C GLY A 18 10.123 23.853 -7.656 1.00 35.41 C ATOM 258 O GLY A 18 10.712 24.894 -7.946 1.00 22.23 O ATOM 0 H GLY A 18 8.685 21.199 -7.995 1.00 12.44 H new ATOM 0 HA2 GLY A 18 10.342 22.963 -9.589 1.00 50.12 H new ATOM 0 HA3 GLY A 18 8.678 23.195 -9.091 1.00 50.12 H new ATOM 262 N LYS A 19 9.849 23.502 -6.404 1.00 25.33 N ATOM 263 CA LYS A 19 10.236 24.337 -5.273 1.00 22.01 C ATOM 264 C LYS A 19 11.708 24.135 -4.925 1.00 75.31 C ATOM 265 O LYS A 19 12.374 25.053 -4.448 1.00 61.43 O ATOM 266 CB LYS A 19 9.365 24.018 -4.056 1.00 0.53 C ATOM 267 CG LYS A 19 7.962 24.593 -4.145 1.00 73.21 C ATOM 268 CD LYS A 19 7.968 26.105 -4.002 1.00 1.51 C ATOM 269 CE LYS A 19 6.668 26.614 -3.399 1.00 34.34 C ATOM 270 NZ LYS A 19 6.835 27.951 -2.766 1.00 41.52 N ATOM 0 H LYS A 19 9.360 22.644 -6.147 1.00 25.33 H new ATOM 0 HA LYS A 19 10.088 25.379 -5.556 1.00 22.01 H new ATOM 0 HB2 LYS A 19 9.299 22.936 -3.941 1.00 0.53 H new ATOM 0 HB3 LYS A 19 9.851 24.405 -3.160 1.00 0.53 H new ATOM 0 HG2 LYS A 19 7.516 24.319 -5.101 1.00 73.21 H new ATOM 0 HG3 LYS A 19 7.339 24.156 -3.365 1.00 73.21 H new ATOM 0 HD2 LYS A 19 8.805 26.409 -3.373 1.00 1.51 H new ATOM 0 HD3 LYS A 19 8.121 26.563 -4.979 1.00 1.51 H new ATOM 0 HE2 LYS A 19 5.906 26.673 -4.176 1.00 34.34 H new ATOM 0 HE3 LYS A 19 6.310 25.902 -2.655 1.00 34.34 H new ATOM 0 HZ1 LYS A 19 5.926 28.262 -2.367 1.00 41.52 H new ATOM 0 HZ2 LYS A 19 7.543 27.890 -2.007 1.00 41.52 H new ATOM 0 HZ3 LYS A 19 7.152 28.636 -3.481 1.00 41.52 H new ATOM 284 N ALA A 20 12.208 22.928 -5.168 1.00 72.34 N ATOM 285 CA ALA A 20 13.601 22.607 -4.884 1.00 70.31 C ATOM 286 C ALA A 20 14.540 23.361 -5.820 1.00 30.43 C ATOM 287 O ALA A 20 15.644 23.742 -5.432 1.00 32.34 O ATOM 288 CB ALA A 20 13.831 21.107 -4.998 1.00 50.03 C ATOM 0 H ALA A 20 11.669 22.156 -5.561 1.00 72.34 H new ATOM 0 HA ALA A 20 13.819 22.920 -3.863 1.00 70.31 H new ATOM 0 HB1 ALA A 20 14.876 20.882 -4.783 1.00 50.03 H new ATOM 0 HB2 ALA A 20 13.193 20.586 -4.284 1.00 50.03 H new ATOM 0 HB3 ALA A 20 13.589 20.778 -6.008 1.00 50.03 H new ATOM 294 N ALA A 21 14.094 23.572 -7.054 1.00 23.32 N ATOM 295 CA ALA A 21 14.895 24.281 -8.044 1.00 54.21 C ATOM 296 C ALA A 21 14.975 25.769 -7.721 1.00 51.31 C ATOM 297 O ALA A 21 16.028 26.391 -7.866 1.00 0.35 O ATOM 298 CB ALA A 21 14.318 24.072 -9.437 1.00 24.34 C ATOM 0 H ALA A 21 13.183 23.262 -7.392 1.00 23.32 H new ATOM 0 HA ALA A 21 15.906 23.875 -8.016 1.00 54.21 H new ATOM 0 HB1 ALA A 21 14.926 24.607 -10.167 1.00 24.34 H new ATOM 0 HB2 ALA A 21 14.318 23.008 -9.675 1.00 24.34 H new ATOM 0 HB3 ALA A 21 13.296 24.451 -9.468 1.00 24.34 H new ATOM 304 N THR A 22 13.855 26.337 -7.283 1.00 70.44 N ATOM 305 CA THR A 22 13.798 27.752 -6.942 1.00 2.32 C ATOM 306 C THR A 22 14.361 28.004 -5.548 1.00 15.44 C ATOM 307 O THR A 22 14.797 29.112 -5.235 1.00 12.42 O ATOM 308 CB THR A 22 12.356 28.288 -7.006 1.00 15.22 C ATOM 309 OG1 THR A 22 12.344 29.697 -6.748 1.00 22.31 O ATOM 310 CG2 THR A 22 11.468 27.576 -5.996 1.00 63.42 C ATOM 0 H THR A 22 12.975 25.837 -7.156 1.00 70.44 H new ATOM 0 HA THR A 22 14.406 28.279 -7.677 1.00 2.32 H new ATOM 0 HB THR A 22 11.967 28.099 -8.006 1.00 15.22 H new ATOM 0 HG1 THR A 22 11.423 30.030 -6.792 1.00 22.31 H new ATOM 0 HG21 THR A 22 10.454 27.972 -6.060 1.00 63.42 H new ATOM 0 HG22 THR A 22 11.455 26.508 -6.212 1.00 63.42 H new ATOM 0 HG23 THR A 22 11.858 27.738 -4.991 1.00 63.42 H new ATOM 318 N ASP A 23 14.348 26.970 -4.714 1.00 1.21 N ATOM 319 CA ASP A 23 14.859 27.079 -3.352 1.00 51.54 C ATOM 320 C ASP A 23 16.384 27.111 -3.345 1.00 41.01 C ATOM 321 O ASP A 23 16.997 27.839 -2.564 1.00 32.01 O ATOM 322 CB ASP A 23 14.357 25.912 -2.501 1.00 54.32 C ATOM 323 CG ASP A 23 12.978 26.168 -1.924 1.00 71.45 C ATOM 324 OD1 ASP A 23 12.672 27.338 -1.615 1.00 62.00 O ATOM 325 OD2 ASP A 23 12.205 25.197 -1.782 1.00 30.13 O ATOM 0 H ASP A 23 13.989 26.047 -4.957 1.00 1.21 H new ATOM 0 HA ASP A 23 14.492 28.013 -2.926 1.00 51.54 H new ATOM 0 HB2 ASP A 23 14.331 25.007 -3.109 1.00 54.32 H new ATOM 0 HB3 ASP A 23 15.060 25.730 -1.688 1.00 54.32 H new ATOM 330 N VAL A 24 16.992 26.316 -4.220 1.00 34.51 N ATOM 331 CA VAL A 24 18.445 26.252 -4.314 1.00 42.15 C ATOM 332 C VAL A 24 19.011 27.520 -4.945 1.00 33.05 C ATOM 333 O VAL A 24 20.091 27.981 -4.576 1.00 63.41 O ATOM 334 CB VAL A 24 18.901 25.034 -5.140 1.00 3.31 C ATOM 335 CG1 VAL A 24 20.417 25.012 -5.266 1.00 51.25 C ATOM 336 CG2 VAL A 24 18.392 23.745 -4.513 1.00 55.33 C ATOM 0 H VAL A 24 16.500 25.707 -4.874 1.00 34.51 H new ATOM 0 HA VAL A 24 18.824 26.155 -3.297 1.00 42.15 H new ATOM 0 HB VAL A 24 18.478 25.116 -6.141 1.00 3.31 H new ATOM 0 HG11 VAL A 24 20.721 24.145 -5.852 1.00 51.25 H new ATOM 0 HG12 VAL A 24 20.754 25.922 -5.762 1.00 51.25 H new ATOM 0 HG13 VAL A 24 20.864 24.953 -4.274 1.00 51.25 H new ATOM 0 HG21 VAL A 24 18.723 22.895 -5.109 1.00 55.33 H new ATOM 0 HG22 VAL A 24 18.785 23.653 -3.500 1.00 55.33 H new ATOM 0 HG23 VAL A 24 17.303 23.762 -4.479 1.00 55.33 H new ATOM 346 N VAL A 25 18.273 28.081 -5.897 1.00 75.11 N ATOM 347 CA VAL A 25 18.699 29.297 -6.578 1.00 42.42 C ATOM 348 C VAL A 25 18.641 30.500 -5.643 1.00 55.13 C ATOM 349 O VAL A 25 19.492 31.387 -5.701 1.00 61.55 O ATOM 350 CB VAL A 25 17.829 29.581 -7.817 1.00 45.43 C ATOM 351 CG1 VAL A 25 18.268 30.871 -8.494 1.00 3.23 C ATOM 352 CG2 VAL A 25 17.890 28.413 -8.789 1.00 71.33 C ATOM 0 H VAL A 25 17.376 27.712 -6.214 1.00 75.11 H new ATOM 0 HA VAL A 25 19.729 29.137 -6.896 1.00 42.42 H new ATOM 0 HB VAL A 25 16.795 29.702 -7.493 1.00 45.43 H new ATOM 0 HG11 VAL A 25 17.642 31.055 -9.367 1.00 3.23 H new ATOM 0 HG12 VAL A 25 18.168 31.701 -7.795 1.00 3.23 H new ATOM 0 HG13 VAL A 25 19.309 30.782 -8.806 1.00 3.23 H new ATOM 0 HG21 VAL A 25 17.270 28.630 -9.659 1.00 71.33 H new ATOM 0 HG22 VAL A 25 18.921 28.259 -9.108 1.00 71.33 H new ATOM 0 HG23 VAL A 25 17.523 27.512 -8.298 1.00 71.33 H new ATOM 362 N ALA A 26 17.630 30.524 -4.781 1.00 35.51 N ATOM 363 CA ALA A 26 17.461 31.616 -3.831 1.00 52.21 C ATOM 364 C ALA A 26 18.378 31.442 -2.625 1.00 41.04 C ATOM 365 O ALA A 26 18.851 32.420 -2.047 1.00 63.13 O ATOM 366 CB ALA A 26 16.009 31.707 -3.384 1.00 4.33 C ATOM 0 H ALA A 26 16.915 29.799 -4.721 1.00 35.51 H new ATOM 0 HA ALA A 26 17.735 32.545 -4.331 1.00 52.21 H new ATOM 0 HB1 ALA A 26 15.897 32.527 -2.675 1.00 4.33 H new ATOM 0 HB2 ALA A 26 15.372 31.887 -4.250 1.00 4.33 H new ATOM 0 HB3 ALA A 26 15.716 30.772 -2.907 1.00 4.33 H new ATOM 372 N ALA A 27 18.624 30.191 -2.251 1.00 22.12 N ATOM 373 CA ALA A 27 19.486 29.889 -1.115 1.00 11.15 C ATOM 374 C ALA A 27 20.892 30.438 -1.331 1.00 11.54 C ATOM 375 O ALA A 27 21.653 30.614 -0.379 1.00 33.01 O ATOM 376 CB ALA A 27 19.535 28.388 -0.874 1.00 20.44 C ATOM 0 H ALA A 27 18.239 29.370 -2.718 1.00 22.12 H new ATOM 0 HA ALA A 27 19.066 30.374 -0.234 1.00 11.15 H new ATOM 0 HB1 ALA A 27 20.182 28.177 -0.023 1.00 20.44 H new ATOM 0 HB2 ALA A 27 18.530 28.020 -0.666 1.00 20.44 H new ATOM 0 HB3 ALA A 27 19.927 27.890 -1.760 1.00 20.44 H new ATOM 382 N TRP A 28 21.230 30.707 -2.586 1.00 43.04 N ATOM 383 CA TRP A 28 22.546 31.236 -2.927 1.00 22.03 C ATOM 384 C TRP A 28 22.794 32.569 -2.230 1.00 10.13 C ATOM 385 O TRP A 28 23.938 32.992 -2.065 1.00 5.01 O ATOM 386 CB TRP A 28 22.674 31.407 -4.441 1.00 72.23 C ATOM 387 CG TRP A 28 23.993 30.944 -4.982 1.00 74.24 C ATOM 388 CD1 TRP A 28 24.445 29.657 -5.048 1.00 4.03 C ATOM 389 CD2 TRP A 28 25.029 31.764 -5.532 1.00 1.41 C ATOM 390 NE1 TRP A 28 25.701 29.628 -5.605 1.00 2.32 N ATOM 391 CE2 TRP A 28 26.081 30.908 -5.911 1.00 43.13 C ATOM 392 CE3 TRP A 28 25.170 33.139 -5.742 1.00 61.34 C ATOM 393 CZ2 TRP A 28 27.257 31.383 -6.487 1.00 54.30 C ATOM 394 CZ3 TRP A 28 26.337 33.609 -6.314 1.00 23.34 C ATOM 395 CH2 TRP A 28 27.368 32.733 -6.681 1.00 53.34 C ATOM 0 H TRP A 28 20.611 30.568 -3.385 1.00 43.04 H new ATOM 0 HA TRP A 28 23.296 30.523 -2.585 1.00 22.03 H new ATOM 0 HB2 TRP A 28 21.874 30.852 -4.931 1.00 72.23 H new ATOM 0 HB3 TRP A 28 22.535 32.458 -4.694 1.00 72.23 H new ATOM 0 HD1 TRP A 28 23.896 28.790 -4.712 1.00 4.03 H new ATOM 0 HE1 TRP A 28 26.260 28.790 -5.765 1.00 2.32 H new ATOM 0 HE3 TRP A 28 24.381 33.822 -5.462 1.00 61.34 H new ATOM 0 HZ2 TRP A 28 28.053 30.710 -6.770 1.00 54.30 H new ATOM 0 HZ3 TRP A 28 26.457 34.669 -6.481 1.00 23.34 H new ATOM 0 HH2 TRP A 28 28.268 33.132 -7.126 1.00 53.34 H new ATOM 406 N LYS A 29 21.715 33.228 -1.821 1.00 73.04 N ATOM 407 CA LYS A 29 21.814 34.513 -1.140 1.00 45.32 C ATOM 408 C LYS A 29 22.424 34.347 0.248 1.00 11.32 C ATOM 409 O LYS A 29 23.138 35.226 0.732 1.00 33.31 O ATOM 410 CB LYS A 29 20.433 35.163 -1.028 1.00 64.13 C ATOM 411 CG LYS A 29 19.496 34.439 -0.077 1.00 71.15 C ATOM 412 CD LYS A 29 19.598 34.991 1.335 1.00 63.15 C ATOM 413 CE LYS A 29 18.229 35.345 1.895 1.00 24.22 C ATOM 414 NZ LYS A 29 18.216 35.317 3.384 1.00 13.20 N ATOM 0 H LYS A 29 20.760 32.892 -1.950 1.00 73.04 H new ATOM 0 HA LYS A 29 22.465 35.159 -1.729 1.00 45.32 H new ATOM 0 HB2 LYS A 29 20.552 36.194 -0.693 1.00 64.13 H new ATOM 0 HB3 LYS A 29 19.976 35.200 -2.017 1.00 64.13 H new ATOM 0 HG2 LYS A 29 18.470 34.535 -0.433 1.00 71.15 H new ATOM 0 HG3 LYS A 29 19.733 33.375 -0.071 1.00 71.15 H new ATOM 0 HD2 LYS A 29 20.077 34.255 1.981 1.00 63.15 H new ATOM 0 HD3 LYS A 29 20.233 35.877 1.335 1.00 63.15 H new ATOM 0 HE2 LYS A 29 17.940 36.337 1.548 1.00 24.22 H new ATOM 0 HE3 LYS A 29 17.487 34.644 1.512 1.00 24.22 H new ATOM 0 HZ1 LYS A 29 17.266 35.564 3.728 1.00 13.20 H new ATOM 0 HZ2 LYS A 29 18.467 34.364 3.715 1.00 13.20 H new ATOM 0 HZ3 LYS A 29 18.906 36.004 3.750 1.00 13.20 H new ATOM 428 N SER A 30 22.139 33.215 0.883 1.00 13.03 N ATOM 429 CA SER A 30 22.657 32.935 2.217 1.00 2.32 C ATOM 430 C SER A 30 24.175 32.786 2.190 1.00 63.12 C ATOM 431 O SER A 30 24.761 32.489 1.150 1.00 73.03 O ATOM 432 CB SER A 30 22.018 31.664 2.779 1.00 23.04 C ATOM 433 OG SER A 30 22.926 30.962 3.610 1.00 22.45 O ATOM 0 H SER A 30 21.552 32.477 0.495 1.00 13.03 H new ATOM 0 HA SER A 30 22.403 33.776 2.862 1.00 2.32 H new ATOM 0 HB2 SER A 30 21.125 31.923 3.348 1.00 23.04 H new ATOM 0 HB3 SER A 30 21.698 31.021 1.959 1.00 23.04 H new ATOM 0 HG SER A 30 22.493 30.155 3.958 1.00 22.45 H new TER 439 SER A 30