USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 85:sc= 0.828 USER MOD Single : A 13 SER OG : rot 180:sc= -0.866 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 85:sc= 0.016 USER MOD ----------------------------------------------------------------- ATOM 17 N LYS A 2 3.378 1.327 -3.273 1.00 4.32 N ATOM 18 CA LYS A 2 3.804 2.648 -3.722 1.00 75.43 C ATOM 19 C LYS A 2 2.666 3.372 -4.435 1.00 11.34 C ATOM 20 O LYS A 2 2.686 4.595 -4.573 1.00 32.44 O ATOM 21 CB LYS A 2 5.010 2.527 -4.657 1.00 34.05 C ATOM 22 CG LYS A 2 4.647 2.083 -6.063 1.00 44.12 C ATOM 23 CD LYS A 2 4.397 3.272 -6.976 1.00 33.11 C ATOM 24 CE LYS A 2 5.665 3.696 -7.700 1.00 4.12 C ATOM 25 NZ LYS A 2 5.733 5.172 -7.882 1.00 55.53 N ATOM 0 HA LYS A 2 4.089 3.229 -2.845 1.00 75.43 H new ATOM 0 HB2 LYS A 2 5.517 3.490 -4.709 1.00 34.05 H new ATOM 0 HB3 LYS A 2 5.719 1.816 -4.232 1.00 34.05 H new ATOM 0 HG2 LYS A 2 5.452 1.472 -6.472 1.00 44.12 H new ATOM 0 HG3 LYS A 2 3.756 1.456 -6.029 1.00 44.12 H new ATOM 0 HD2 LYS A 2 3.629 3.016 -7.706 1.00 33.11 H new ATOM 0 HD3 LYS A 2 4.015 4.108 -6.390 1.00 33.11 H new ATOM 0 HE2 LYS A 2 6.535 3.359 -7.136 1.00 4.12 H new ATOM 0 HE3 LYS A 2 5.708 3.208 -8.674 1.00 4.12 H new ATOM 0 HZ1 LYS A 2 6.612 5.420 -8.379 1.00 55.53 H new ATOM 0 HZ2 LYS A 2 4.917 5.491 -8.442 1.00 55.53 H new ATOM 0 HZ3 LYS A 2 5.718 5.637 -6.952 1.00 55.53 H new ATOM 39 N GLY A 3 1.674 2.610 -4.884 1.00 72.42 N ATOM 40 CA GLY A 3 0.541 3.197 -5.575 1.00 41.33 C ATOM 41 C GLY A 3 -0.298 4.077 -4.670 1.00 4.31 C ATOM 42 O GLY A 3 -0.826 5.101 -5.104 1.00 71.10 O ATOM 0 H GLY A 3 1.635 1.596 -4.782 1.00 72.42 H new ATOM 0 HA2 GLY A 3 0.900 3.786 -6.419 1.00 41.33 H new ATOM 0 HA3 GLY A 3 -0.083 2.402 -5.984 1.00 41.33 H new ATOM 46 N ARG A 4 -0.422 3.678 -3.408 1.00 63.34 N ATOM 47 CA ARG A 4 -1.205 4.436 -2.440 1.00 62.03 C ATOM 48 C ARG A 4 -0.549 5.781 -2.145 1.00 5.44 C ATOM 49 O ARG A 4 -1.229 6.800 -2.016 1.00 23.34 O ATOM 50 CB ARG A 4 -1.364 3.638 -1.145 1.00 13.53 C ATOM 51 CG ARG A 4 -2.414 2.542 -1.229 1.00 43.25 C ATOM 52 CD ARG A 4 -3.801 3.116 -1.472 1.00 43.44 C ATOM 53 NE ARG A 4 -4.855 2.198 -1.050 1.00 41.04 N ATOM 54 CZ ARG A 4 -5.186 1.993 0.220 1.00 51.14 C ATOM 55 NH1 ARG A 4 -4.549 2.639 1.187 1.00 70.42 N ATOM 56 NH2 ARG A 4 -6.157 1.141 0.524 1.00 1.32 N ATOM 0 H ARG A 4 0.010 2.834 -3.032 1.00 63.34 H new ATOM 0 HA ARG A 4 -2.190 4.619 -2.869 1.00 62.03 H new ATOM 0 HB2 ARG A 4 -0.405 3.191 -0.884 1.00 13.53 H new ATOM 0 HB3 ARG A 4 -1.628 4.321 -0.338 1.00 13.53 H new ATOM 0 HG2 ARG A 4 -2.158 1.853 -2.034 1.00 43.25 H new ATOM 0 HG3 ARG A 4 -2.415 1.966 -0.304 1.00 43.25 H new ATOM 0 HD2 ARG A 4 -3.903 4.058 -0.933 1.00 43.44 H new ATOM 0 HD3 ARG A 4 -3.919 3.341 -2.532 1.00 43.44 H new ATOM 0 HE ARG A 4 -5.365 1.686 -1.770 1.00 41.04 H new ATOM 0 HH11 ARG A 4 -3.803 3.295 0.956 1.00 70.42 H new ATOM 0 HH12 ARG A 4 -4.805 2.480 2.161 1.00 70.42 H new ATOM 0 HH21 ARG A 4 -6.649 0.643 -0.218 1.00 1.32 H new ATOM 0 HH22 ARG A 4 -6.411 0.984 1.499 1.00 1.32 H new ATOM 70 N ILE A 5 0.776 5.777 -2.038 1.00 51.10 N ATOM 71 CA ILE A 5 1.523 6.997 -1.758 1.00 63.21 C ATOM 72 C ILE A 5 1.824 7.764 -3.041 1.00 52.02 C ATOM 73 O ILE A 5 2.113 8.960 -3.008 1.00 51.30 O ATOM 74 CB ILE A 5 2.848 6.692 -1.034 1.00 34.25 C ATOM 75 CG1 ILE A 5 3.523 7.991 -0.591 1.00 43.43 C ATOM 76 CG2 ILE A 5 3.772 5.888 -1.936 1.00 1.22 C ATOM 77 CD1 ILE A 5 4.154 7.908 0.781 1.00 64.31 C ATOM 0 H ILE A 5 1.354 4.943 -2.141 1.00 51.10 H new ATOM 0 HA ILE A 5 0.896 7.609 -1.110 1.00 63.21 H new ATOM 0 HB ILE A 5 2.632 6.097 -0.147 1.00 34.25 H new ATOM 0 HG12 ILE A 5 4.289 8.259 -1.319 1.00 43.43 H new ATOM 0 HG13 ILE A 5 2.785 8.794 -0.595 1.00 43.43 H new ATOM 0 HG21 ILE A 5 4.704 5.681 -1.410 1.00 1.22 H new ATOM 0 HG22 ILE A 5 3.290 4.948 -2.205 1.00 1.22 H new ATOM 0 HG23 ILE A 5 3.985 6.459 -2.840 1.00 1.22 H new ATOM 0 HD11 ILE A 5 4.613 8.865 1.029 1.00 64.31 H new ATOM 0 HD12 ILE A 5 3.388 7.671 1.520 1.00 64.31 H new ATOM 0 HD13 ILE A 5 4.916 7.128 0.785 1.00 64.31 H new ATOM 89 N ASP A 6 1.752 7.068 -4.171 1.00 14.35 N ATOM 90 CA ASP A 6 2.013 7.684 -5.466 1.00 40.52 C ATOM 91 C ASP A 6 0.915 8.680 -5.826 1.00 14.00 C ATOM 92 O ASP A 6 1.179 9.722 -6.425 1.00 25.04 O ATOM 93 CB ASP A 6 2.123 6.613 -6.552 1.00 34.43 C ATOM 94 CG ASP A 6 2.066 7.197 -7.950 1.00 30.53 C ATOM 95 OD1 ASP A 6 3.074 7.791 -8.385 1.00 51.20 O ATOM 96 OD2 ASP A 6 1.013 7.060 -8.608 1.00 64.41 O ATOM 0 H ASP A 6 1.515 6.077 -4.216 1.00 14.35 H new ATOM 0 HA ASP A 6 2.959 8.222 -5.400 1.00 40.52 H new ATOM 0 HB2 ASP A 6 3.059 6.068 -6.427 1.00 34.43 H new ATOM 0 HB3 ASP A 6 1.315 5.892 -6.430 1.00 34.43 H new ATOM 101 N ALA A 7 -0.319 8.351 -5.457 1.00 72.25 N ATOM 102 CA ALA A 7 -1.457 9.216 -5.740 1.00 55.25 C ATOM 103 C ALA A 7 -1.274 10.590 -5.105 1.00 0.12 C ATOM 104 O ALA A 7 -1.313 11.622 -5.776 1.00 64.50 O ATOM 105 CB ALA A 7 -2.745 8.572 -5.248 1.00 51.41 C ATOM 0 H ALA A 7 -0.556 7.491 -4.961 1.00 72.25 H new ATOM 0 HA ALA A 7 -1.520 9.350 -6.820 1.00 55.25 H new ATOM 0 HB1 ALA A 7 -3.587 9.229 -5.466 1.00 51.41 H new ATOM 0 HB2 ALA A 7 -2.890 7.617 -5.753 1.00 51.41 H new ATOM 0 HB3 ALA A 7 -2.682 8.408 -4.172 1.00 51.41 H new ATOM 111 N PRO A 8 -1.070 10.607 -3.779 1.00 52.22 N ATOM 112 CA PRO A 8 -0.877 11.849 -3.024 1.00 21.41 C ATOM 113 C PRO A 8 0.458 12.516 -3.337 1.00 23.54 C ATOM 114 O PRO A 8 0.586 13.738 -3.258 1.00 70.53 O ATOM 115 CB PRO A 8 -0.915 11.386 -1.565 1.00 40.03 C ATOM 116 CG PRO A 8 -0.498 9.957 -1.610 1.00 64.42 C ATOM 117 CD PRO A 8 -1.012 9.416 -2.916 1.00 31.14 C ATOM 0 HA PRO A 8 -1.632 12.596 -3.268 1.00 21.41 H new ATOM 0 HB2 PRO A 8 -0.240 11.976 -0.945 1.00 40.03 H new ATOM 0 HB3 PRO A 8 -1.913 11.494 -1.141 1.00 40.03 H new ATOM 0 HG2 PRO A 8 0.586 9.865 -1.549 1.00 64.42 H new ATOM 0 HG3 PRO A 8 -0.913 9.403 -0.768 1.00 64.42 H new ATOM 0 HD2 PRO A 8 -0.347 8.655 -3.325 1.00 31.14 H new ATOM 0 HD3 PRO A 8 -1.993 8.954 -2.802 1.00 31.14 H new ATOM 125 N ASP A 9 1.450 11.706 -3.691 1.00 71.22 N ATOM 126 CA ASP A 9 2.776 12.218 -4.017 1.00 53.14 C ATOM 127 C ASP A 9 2.815 12.755 -5.445 1.00 31.41 C ATOM 128 O ASP A 9 3.719 13.505 -5.813 1.00 23.23 O ATOM 129 CB ASP A 9 3.827 11.121 -3.843 1.00 31.13 C ATOM 130 CG ASP A 9 5.216 11.581 -4.240 1.00 12.23 C ATOM 131 OD1 ASP A 9 5.880 12.244 -3.415 1.00 53.43 O ATOM 132 OD2 ASP A 9 5.639 11.278 -5.374 1.00 62.34 O ATOM 0 H ASP A 9 1.361 10.692 -3.759 1.00 71.22 H new ATOM 0 HA ASP A 9 3.000 13.037 -3.333 1.00 53.14 H new ATOM 0 HB2 ASP A 9 3.839 10.795 -2.803 1.00 31.13 H new ATOM 0 HB3 ASP A 9 3.548 10.256 -4.445 1.00 31.13 H new ATOM 137 N PHE A 10 1.829 12.364 -6.246 1.00 13.35 N ATOM 138 CA PHE A 10 1.751 12.804 -7.634 1.00 4.33 C ATOM 139 C PHE A 10 1.704 14.327 -7.720 1.00 14.02 C ATOM 140 O PHE A 10 2.510 14.961 -8.400 1.00 43.31 O ATOM 141 CB PHE A 10 0.518 12.205 -8.313 1.00 23.10 C ATOM 142 CG PHE A 10 0.832 11.470 -9.585 1.00 2.31 C ATOM 143 CD1 PHE A 10 1.200 12.162 -10.727 1.00 45.53 C ATOM 144 CD2 PHE A 10 0.760 10.088 -9.638 1.00 34.31 C ATOM 145 CE1 PHE A 10 1.489 11.489 -11.899 1.00 70.11 C ATOM 146 CE2 PHE A 10 1.047 9.409 -10.807 1.00 24.41 C ATOM 147 CZ PHE A 10 1.414 10.110 -11.939 1.00 14.23 C ATOM 0 H PHE A 10 1.073 11.743 -5.957 1.00 13.35 H new ATOM 0 HA PHE A 10 2.646 12.456 -8.150 1.00 4.33 H new ATOM 0 HB2 PHE A 10 0.027 11.522 -7.620 1.00 23.10 H new ATOM 0 HB3 PHE A 10 -0.192 13.004 -8.530 1.00 23.10 H new ATOM 0 HD1 PHE A 10 1.262 13.240 -10.701 1.00 45.53 H new ATOM 0 HD2 PHE A 10 0.476 9.534 -8.755 1.00 34.31 H new ATOM 0 HE1 PHE A 10 1.773 12.041 -12.783 1.00 70.11 H new ATOM 0 HE2 PHE A 10 0.984 8.331 -10.835 1.00 24.41 H new ATOM 0 HZ PHE A 10 1.642 9.582 -12.853 1.00 14.23 H new ATOM 157 N PRO A 11 0.735 14.929 -7.014 1.00 32.11 N ATOM 158 CA PRO A 11 0.558 16.384 -6.994 1.00 35.13 C ATOM 159 C PRO A 11 1.680 17.094 -6.245 1.00 13.35 C ATOM 160 O PRO A 11 1.990 18.252 -6.525 1.00 0.14 O ATOM 161 CB PRO A 11 -0.774 16.569 -6.262 1.00 74.23 C ATOM 162 CG PRO A 11 -0.912 15.353 -5.413 1.00 31.32 C ATOM 163 CD PRO A 11 -0.262 14.235 -6.181 1.00 2.43 C ATOM 0 HA PRO A 11 0.572 16.810 -7.997 1.00 35.13 H new ATOM 0 HB2 PRO A 11 -0.771 17.476 -5.657 1.00 74.23 H new ATOM 0 HB3 PRO A 11 -1.603 16.657 -6.964 1.00 74.23 H new ATOM 0 HG2 PRO A 11 -0.428 15.495 -4.447 1.00 31.32 H new ATOM 0 HG3 PRO A 11 -1.961 15.132 -5.215 1.00 31.32 H new ATOM 0 HD2 PRO A 11 0.205 13.509 -5.516 1.00 2.43 H new ATOM 0 HD3 PRO A 11 -0.985 13.691 -6.789 1.00 2.43 H new ATOM 171 N SER A 12 2.285 16.393 -5.291 1.00 42.14 N ATOM 172 CA SER A 12 3.371 16.958 -4.500 1.00 4.45 C ATOM 173 C SER A 12 4.698 16.857 -5.246 1.00 51.23 C ATOM 174 O SER A 12 5.659 17.555 -4.924 1.00 23.13 O ATOM 175 CB SER A 12 3.476 16.241 -3.152 1.00 55.03 C ATOM 176 OG SER A 12 2.191 15.971 -2.617 1.00 42.35 O ATOM 0 H SER A 12 2.041 15.433 -5.048 1.00 42.14 H new ATOM 0 HA SER A 12 3.150 18.011 -4.328 1.00 4.45 H new ATOM 0 HB2 SER A 12 4.026 15.308 -3.275 1.00 55.03 H new ATOM 0 HB3 SER A 12 4.043 16.856 -2.453 1.00 55.03 H new ATOM 0 HG SER A 12 1.852 15.130 -2.988 1.00 42.35 H new ATOM 182 N SER A 13 4.741 15.983 -6.247 1.00 24.15 N ATOM 183 CA SER A 13 5.950 15.786 -7.038 1.00 4.31 C ATOM 184 C SER A 13 6.397 17.095 -7.681 1.00 45.51 C ATOM 185 O SER A 13 7.548 17.517 -7.557 1.00 72.55 O ATOM 186 CB SER A 13 5.712 14.729 -8.118 1.00 40.41 C ATOM 187 OG SER A 13 5.961 15.256 -9.410 1.00 71.41 O ATOM 0 H SER A 13 3.953 15.400 -6.529 1.00 24.15 H new ATOM 0 HA SER A 13 6.739 15.441 -6.370 1.00 4.31 H new ATOM 0 HB2 SER A 13 6.360 13.871 -7.941 1.00 40.41 H new ATOM 0 HB3 SER A 13 4.684 14.370 -8.060 1.00 40.41 H new ATOM 0 HG SER A 13 5.804 14.561 -10.083 1.00 71.41 H new ATOM 193 N PRO A 14 5.466 17.756 -8.386 1.00 25.24 N ATOM 194 CA PRO A 14 5.740 19.027 -9.062 1.00 52.04 C ATOM 195 C PRO A 14 5.950 20.174 -8.079 1.00 70.35 C ATOM 196 O PRO A 14 6.598 21.169 -8.402 1.00 25.35 O ATOM 197 CB PRO A 14 4.479 19.263 -9.897 1.00 74.32 C ATOM 198 CG PRO A 14 3.406 18.514 -9.183 1.00 44.24 C ATOM 199 CD PRO A 14 4.075 17.313 -8.575 1.00 61.50 C ATOM 0 HA PRO A 14 6.657 18.986 -9.650 1.00 52.04 H new ATOM 0 HB2 PRO A 14 4.242 20.325 -9.965 1.00 74.32 H new ATOM 0 HB3 PRO A 14 4.605 18.898 -10.916 1.00 74.32 H new ATOM 0 HG2 PRO A 14 2.942 19.133 -8.415 1.00 44.24 H new ATOM 0 HG3 PRO A 14 2.615 18.214 -9.871 1.00 44.24 H new ATOM 0 HD2 PRO A 14 3.611 17.030 -7.630 1.00 61.50 H new ATOM 0 HD3 PRO A 14 4.016 16.445 -9.231 1.00 61.50 H new ATOM 207 N ALA A 15 5.398 20.027 -6.880 1.00 13.15 N ATOM 208 CA ALA A 15 5.527 21.050 -5.849 1.00 22.31 C ATOM 209 C ALA A 15 6.873 20.947 -5.140 1.00 45.30 C ATOM 210 O ALA A 15 7.520 21.959 -4.867 1.00 0.02 O ATOM 211 CB ALA A 15 4.390 20.934 -4.845 1.00 12.20 C ATOM 0 H ALA A 15 4.857 19.210 -6.598 1.00 13.15 H new ATOM 0 HA ALA A 15 5.473 22.026 -6.331 1.00 22.31 H new ATOM 0 HB1 ALA A 15 4.499 21.704 -4.081 1.00 12.20 H new ATOM 0 HB2 ALA A 15 3.437 21.064 -5.358 1.00 12.20 H new ATOM 0 HB3 ALA A 15 4.418 19.951 -4.376 1.00 12.20 H new ATOM 217 N ILE A 16 7.289 19.720 -4.844 1.00 44.44 N ATOM 218 CA ILE A 16 8.559 19.487 -4.168 1.00 0.25 C ATOM 219 C ILE A 16 9.734 19.692 -5.117 1.00 42.44 C ATOM 220 O ILE A 16 10.800 20.158 -4.712 1.00 63.32 O ATOM 221 CB ILE A 16 8.631 18.065 -3.580 1.00 12.42 C ATOM 222 CG1 ILE A 16 9.823 17.943 -2.629 1.00 64.42 C ATOM 223 CG2 ILE A 16 8.727 17.035 -4.695 1.00 42.43 C ATOM 224 CD1 ILE A 16 9.645 18.703 -1.334 1.00 15.11 C ATOM 0 H ILE A 16 6.765 18.872 -5.062 1.00 44.44 H new ATOM 0 HA ILE A 16 8.621 20.211 -3.356 1.00 0.25 H new ATOM 0 HB ILE A 16 7.719 17.874 -3.015 1.00 12.42 H new ATOM 0 HG12 ILE A 16 9.990 16.890 -2.402 1.00 64.42 H new ATOM 0 HG13 ILE A 16 10.718 18.306 -3.134 1.00 64.42 H new ATOM 0 HG21 ILE A 16 8.777 16.035 -4.264 1.00 42.43 H new ATOM 0 HG22 ILE A 16 7.849 17.110 -5.336 1.00 42.43 H new ATOM 0 HG23 ILE A 16 9.624 17.221 -5.286 1.00 42.43 H new ATOM 0 HD11 ILE A 16 10.529 18.571 -0.710 1.00 15.11 H new ATOM 0 HD12 ILE A 16 9.509 19.763 -1.550 1.00 15.11 H new ATOM 0 HD13 ILE A 16 8.769 18.324 -0.807 1.00 15.11 H new ATOM 236 N LEU A 17 9.532 19.344 -6.383 1.00 42.13 N ATOM 237 CA LEU A 17 10.575 19.492 -7.393 1.00 73.31 C ATOM 238 C LEU A 17 10.729 20.952 -7.807 1.00 24.33 C ATOM 239 O LEU A 17 11.827 21.403 -8.131 1.00 21.23 O ATOM 240 CB LEU A 17 10.251 18.634 -8.618 1.00 11.32 C ATOM 241 CG LEU A 17 11.088 18.907 -9.868 1.00 70.31 C ATOM 242 CD1 LEU A 17 11.546 17.601 -10.499 1.00 21.23 C ATOM 243 CD2 LEU A 17 10.297 19.736 -10.869 1.00 71.13 C ATOM 0 H LEU A 17 8.656 18.958 -6.735 1.00 42.13 H new ATOM 0 HA LEU A 17 11.517 19.155 -6.960 1.00 73.31 H new ATOM 0 HB2 LEU A 17 10.373 17.586 -8.345 1.00 11.32 H new ATOM 0 HB3 LEU A 17 9.200 18.778 -8.870 1.00 11.32 H new ATOM 0 HG LEU A 17 11.971 19.474 -9.574 1.00 70.31 H new ATOM 0 HD11 LEU A 17 12.140 17.815 -11.387 1.00 21.23 H new ATOM 0 HD12 LEU A 17 12.151 17.044 -9.784 1.00 21.23 H new ATOM 0 HD13 LEU A 17 10.676 17.007 -10.779 1.00 21.23 H new ATOM 0 HD21 LEU A 17 10.908 19.921 -11.752 1.00 71.13 H new ATOM 0 HD22 LEU A 17 9.396 19.195 -11.158 1.00 71.13 H new ATOM 0 HD23 LEU A 17 10.019 20.687 -10.415 1.00 71.13 H new ATOM 255 N GLY A 18 9.621 21.687 -7.791 1.00 63.41 N ATOM 256 CA GLY A 18 9.656 23.089 -8.164 1.00 72.54 C ATOM 257 C GLY A 18 10.105 23.981 -7.025 1.00 11.23 C ATOM 258 O GLY A 18 10.678 25.047 -7.250 1.00 4.35 O ATOM 0 H GLY A 18 8.700 21.337 -7.527 1.00 63.41 H new ATOM 0 HA2 GLY A 18 10.330 23.220 -9.011 1.00 72.54 H new ATOM 0 HA3 GLY A 18 8.665 23.399 -8.495 1.00 72.54 H new ATOM 262 N LYS A 19 9.843 23.547 -5.797 1.00 31.04 N ATOM 263 CA LYS A 19 10.223 24.314 -4.616 1.00 62.41 C ATOM 264 C LYS A 19 11.700 24.113 -4.289 1.00 54.05 C ATOM 265 O LYS A 19 12.357 25.012 -3.766 1.00 52.32 O ATOM 266 CB LYS A 19 9.364 23.903 -3.418 1.00 5.23 C ATOM 267 CG LYS A 19 7.963 24.489 -3.445 1.00 22.45 C ATOM 268 CD LYS A 19 7.986 25.998 -3.272 1.00 41.13 C ATOM 269 CE LYS A 19 6.873 26.471 -2.350 1.00 21.34 C ATOM 270 NZ LYS A 19 7.409 27.093 -1.108 1.00 1.53 N ATOM 0 H LYS A 19 9.369 22.667 -5.593 1.00 31.04 H new ATOM 0 HA LYS A 19 10.057 25.370 -4.830 1.00 62.41 H new ATOM 0 HB2 LYS A 19 9.294 22.816 -3.388 1.00 5.23 H new ATOM 0 HB3 LYS A 19 9.862 24.216 -2.500 1.00 5.23 H new ATOM 0 HG2 LYS A 19 7.481 24.238 -4.390 1.00 22.45 H new ATOM 0 HG3 LYS A 19 7.365 24.040 -2.652 1.00 22.45 H new ATOM 0 HD2 LYS A 19 8.950 26.304 -2.866 1.00 41.13 H new ATOM 0 HD3 LYS A 19 7.883 26.478 -4.245 1.00 41.13 H new ATOM 0 HE2 LYS A 19 6.247 27.192 -2.876 1.00 21.34 H new ATOM 0 HE3 LYS A 19 6.235 25.627 -2.088 1.00 21.34 H new ATOM 0 HZ1 LYS A 19 6.619 27.402 -0.506 1.00 1.53 H new ATOM 0 HZ2 LYS A 19 7.986 26.398 -0.593 1.00 1.53 H new ATOM 0 HZ3 LYS A 19 7.997 27.914 -1.357 1.00 1.53 H new ATOM 284 N ALA A 20 12.215 22.929 -4.603 1.00 32.20 N ATOM 285 CA ALA A 20 13.614 22.612 -4.346 1.00 2.21 C ATOM 286 C ALA A 20 14.537 23.453 -5.221 1.00 40.15 C ATOM 287 O ALA A 20 15.610 23.871 -4.787 1.00 32.22 O ATOM 288 CB ALA A 20 13.871 21.130 -4.576 1.00 11.20 C ATOM 0 H ALA A 20 11.684 22.173 -5.036 1.00 32.20 H new ATOM 0 HA ALA A 20 13.829 22.849 -3.304 1.00 2.21 H new ATOM 0 HB1 ALA A 20 14.920 20.908 -4.380 1.00 11.20 H new ATOM 0 HB2 ALA A 20 13.244 20.543 -3.904 1.00 11.20 H new ATOM 0 HB3 ALA A 20 13.633 20.875 -5.609 1.00 11.20 H new ATOM 294 N ALA A 21 14.113 23.697 -6.457 1.00 73.11 N ATOM 295 CA ALA A 21 14.901 24.489 -7.393 1.00 72.01 C ATOM 296 C ALA A 21 14.929 25.957 -6.982 1.00 54.21 C ATOM 297 O ALA A 21 15.956 26.626 -7.097 1.00 3.11 O ATOM 298 CB ALA A 21 14.348 24.344 -8.803 1.00 40.02 C ATOM 0 H ALA A 21 13.228 23.357 -6.833 1.00 73.11 H new ATOM 0 HA ALA A 21 15.924 24.114 -7.376 1.00 72.01 H new ATOM 0 HB1 ALA A 21 14.946 24.941 -9.492 1.00 40.02 H new ATOM 0 HB2 ALA A 21 14.386 23.297 -9.103 1.00 40.02 H new ATOM 0 HB3 ALA A 21 13.315 24.690 -8.826 1.00 40.02 H new ATOM 304 N THR A 22 13.793 26.455 -6.503 1.00 34.52 N ATOM 305 CA THR A 22 13.686 27.844 -6.077 1.00 3.15 C ATOM 306 C THR A 22 14.262 28.036 -4.678 1.00 34.31 C ATOM 307 O THR A 22 14.672 29.137 -4.311 1.00 34.14 O ATOM 308 CB THR A 22 12.223 28.325 -6.088 1.00 31.35 C ATOM 309 OG1 THR A 22 11.671 28.184 -7.401 1.00 71.23 O ATOM 310 CG2 THR A 22 12.127 29.777 -5.645 1.00 31.13 C ATOM 0 H THR A 22 12.933 25.916 -6.401 1.00 34.52 H new ATOM 0 HA THR A 22 14.260 28.437 -6.788 1.00 3.15 H new ATOM 0 HB THR A 22 11.657 27.710 -5.388 1.00 31.35 H new ATOM 0 HG1 THR A 22 11.339 27.270 -7.520 1.00 71.23 H new ATOM 0 HG21 THR A 22 11.084 30.094 -5.661 1.00 31.13 H new ATOM 0 HG22 THR A 22 12.521 29.876 -4.633 1.00 31.13 H new ATOM 0 HG23 THR A 22 12.707 30.403 -6.323 1.00 31.13 H new ATOM 318 N ASP A 23 14.290 26.958 -3.902 1.00 73.22 N ATOM 319 CA ASP A 23 14.817 27.007 -2.543 1.00 41.14 C ATOM 320 C ASP A 23 16.342 27.064 -2.554 1.00 15.20 C ATOM 321 O ASP A 23 16.953 27.765 -1.747 1.00 34.42 O ATOM 322 CB ASP A 23 14.345 25.790 -1.746 1.00 4.20 C ATOM 323 CG ASP A 23 15.113 25.614 -0.451 1.00 23.32 C ATOM 324 OD1 ASP A 23 16.227 25.051 -0.493 1.00 64.41 O ATOM 325 OD2 ASP A 23 14.601 26.039 0.605 1.00 14.41 O ATOM 0 H ASP A 23 13.954 26.039 -4.191 1.00 73.22 H new ATOM 0 HA ASP A 23 14.441 27.912 -2.066 1.00 41.14 H new ATOM 0 HB2 ASP A 23 13.283 25.894 -1.524 1.00 4.20 H new ATOM 0 HB3 ASP A 23 14.457 24.894 -2.356 1.00 4.20 H new ATOM 330 N VAL A 24 16.950 26.321 -3.473 1.00 42.52 N ATOM 331 CA VAL A 24 18.403 26.287 -3.589 1.00 42.30 C ATOM 332 C VAL A 24 18.942 27.603 -4.140 1.00 14.14 C ATOM 333 O VAL A 24 20.017 28.058 -3.750 1.00 22.12 O ATOM 334 CB VAL A 24 18.867 25.135 -4.499 1.00 73.43 C ATOM 335 CG1 VAL A 24 20.381 25.144 -4.645 1.00 12.53 C ATOM 336 CG2 VAL A 24 18.384 23.799 -3.954 1.00 71.15 C ATOM 0 H VAL A 24 16.459 25.735 -4.148 1.00 42.52 H new ATOM 0 HA VAL A 24 18.796 26.128 -2.585 1.00 42.30 H new ATOM 0 HB VAL A 24 18.431 25.279 -5.488 1.00 73.43 H new ATOM 0 HG11 VAL A 24 20.689 24.322 -5.292 1.00 12.53 H new ATOM 0 HG12 VAL A 24 20.699 26.090 -5.084 1.00 12.53 H new ATOM 0 HG13 VAL A 24 20.842 25.026 -3.664 1.00 12.53 H new ATOM 0 HG21 VAL A 24 18.721 22.996 -4.609 1.00 71.15 H new ATOM 0 HG22 VAL A 24 18.790 23.646 -2.954 1.00 71.15 H new ATOM 0 HG23 VAL A 24 17.295 23.797 -3.908 1.00 71.15 H new ATOM 346 N VAL A 25 18.186 28.211 -5.048 1.00 41.45 N ATOM 347 CA VAL A 25 18.586 29.477 -5.652 1.00 62.33 C ATOM 348 C VAL A 25 18.502 30.618 -4.645 1.00 34.44 C ATOM 349 O VAL A 25 19.336 31.522 -4.644 1.00 23.21 O ATOM 350 CB VAL A 25 17.710 29.818 -6.872 1.00 43.14 C ATOM 351 CG1 VAL A 25 18.121 31.156 -7.467 1.00 44.33 C ATOM 352 CG2 VAL A 25 17.795 28.713 -7.915 1.00 3.34 C ATOM 0 H VAL A 25 17.293 27.848 -5.382 1.00 41.45 H new ATOM 0 HA VAL A 25 19.620 29.360 -5.977 1.00 62.33 H new ATOM 0 HB VAL A 25 16.674 29.896 -6.543 1.00 43.14 H new ATOM 0 HG11 VAL A 25 17.491 31.380 -8.328 1.00 44.33 H new ATOM 0 HG12 VAL A 25 18.004 31.939 -6.718 1.00 44.33 H new ATOM 0 HG13 VAL A 25 19.163 31.109 -7.782 1.00 44.33 H new ATOM 0 HG21 VAL A 25 17.170 28.971 -8.770 1.00 3.34 H new ATOM 0 HG22 VAL A 25 18.829 28.600 -8.242 1.00 3.34 H new ATOM 0 HG23 VAL A 25 17.447 27.775 -7.481 1.00 3.34 H new ATOM 362 N ALA A 26 17.488 30.568 -3.787 1.00 13.12 N ATOM 363 CA ALA A 26 17.295 31.596 -2.772 1.00 2.15 C ATOM 364 C ALA A 26 18.212 31.364 -1.575 1.00 14.41 C ATOM 365 O ALA A 26 18.632 32.311 -0.910 1.00 55.13 O ATOM 366 CB ALA A 26 15.841 31.632 -2.326 1.00 32.12 C ATOM 0 H ALA A 26 16.788 29.826 -3.775 1.00 13.12 H new ATOM 0 HA ALA A 26 17.552 32.559 -3.213 1.00 2.15 H new ATOM 0 HB1 ALA A 26 15.712 32.404 -1.568 1.00 32.12 H new ATOM 0 HB2 ALA A 26 15.203 31.853 -3.182 1.00 32.12 H new ATOM 0 HB3 ALA A 26 15.564 30.664 -1.908 1.00 32.12 H new ATOM 372 N ALA A 27 18.517 30.099 -1.306 1.00 3.32 N ATOM 373 CA ALA A 27 19.385 29.744 -0.190 1.00 21.11 C ATOM 374 C ALA A 27 20.854 29.932 -0.555 1.00 73.41 C ATOM 375 O ALA A 27 21.662 30.341 0.278 1.00 44.02 O ATOM 376 CB ALA A 27 19.126 28.309 0.244 1.00 62.45 C ATOM 0 H ALA A 27 18.176 29.303 -1.845 1.00 3.32 H new ATOM 0 HA ALA A 27 19.157 30.410 0.642 1.00 21.11 H new ATOM 0 HB1 ALA A 27 19.781 28.057 1.078 1.00 62.45 H new ATOM 0 HB2 ALA A 27 18.086 28.205 0.555 1.00 62.45 H new ATOM 0 HB3 ALA A 27 19.325 27.635 -0.590 1.00 62.45 H new