USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 166 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 ALA H1 : A 1 ALA N : A 31 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ALA H2 : A 1 ALA N : A 31 GLY C :(NH2R) USER MOD Single : A 1 ALA N :NH3+ 180:sc= -0.0809 (180deg=-0.0809) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0102 USER MOD Single : A 22 THR OG1 : rot -30:sc= 0.00151 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -148:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.927 -4.759 -9.071 1.00 10.42 N ATOM 2 CA ALA A 1 0.503 -3.415 -8.697 1.00 25.43 C ATOM 3 C ALA A 1 -0.777 -3.452 -7.862 1.00 32.44 C ATOM 4 O ALA A 1 -1.396 -2.417 -7.586 1.00 2.40 O ATOM 5 CB ALA A 1 0.293 -2.583 -9.950 1.00 72.44 C ATOM 0 H3 ALA A 1 1.798 -4.703 -9.637 1.00 10.42 H new ATOM 0 HA ALA A 1 1.284 -2.961 -8.087 1.00 25.43 H new ATOM 0 HB1 ALA A 1 -0.024 -1.578 -9.671 1.00 72.44 H new ATOM 0 HB2 ALA A 1 1.226 -2.526 -10.510 1.00 72.44 H new ATOM 0 HB3 ALA A 1 -0.474 -3.046 -10.570 1.00 72.44 H new ATOM 10 N GLY A 2 -1.161 -4.639 -7.462 1.00 54.45 N ATOM 11 CA GLY A 2 -2.331 -4.813 -6.658 1.00 60.22 C ATOM 12 C GLY A 2 -1.975 -5.002 -5.211 1.00 55.50 C ATOM 13 O GLY A 2 -1.892 -6.127 -4.720 1.00 65.51 O ATOM 0 H GLY A 2 -0.670 -5.504 -7.687 1.00 54.45 H new ATOM 0 HA2 GLY A 2 -2.981 -3.944 -6.765 1.00 60.22 H new ATOM 0 HA3 GLY A 2 -2.893 -5.677 -7.012 1.00 60.22 H new ATOM 17 N CYS A 3 -1.720 -3.933 -4.535 1.00 71.33 N ATOM 18 CA CYS A 3 -1.412 -3.980 -3.143 1.00 73.42 C ATOM 19 C CYS A 3 -2.589 -3.411 -2.354 1.00 43.44 C ATOM 20 O CYS A 3 -3.290 -2.531 -2.834 1.00 31.04 O ATOM 21 CB CYS A 3 -0.147 -3.199 -2.866 1.00 10.53 C ATOM 22 SG CYS A 3 1.321 -3.773 -3.757 1.00 1.23 S ATOM 0 H CYS A 3 -1.719 -2.994 -4.934 1.00 71.33 H new ATOM 0 HA CYS A 3 -1.244 -5.012 -2.834 1.00 73.42 H new ATOM 0 HB2 CYS A 3 -0.321 -2.153 -3.120 1.00 10.53 H new ATOM 0 HB3 CYS A 3 0.058 -3.237 -1.796 1.00 10.53 H new ATOM 27 N ASP A 4 -2.799 -3.923 -1.174 1.00 20.11 N ATOM 28 CA ASP A 4 -3.924 -3.523 -0.328 1.00 52.53 C ATOM 29 C ASP A 4 -3.393 -3.470 1.097 1.00 24.15 C ATOM 30 O ASP A 4 -2.171 -3.603 1.284 1.00 34.41 O ATOM 31 CB ASP A 4 -5.066 -4.572 -0.468 1.00 74.15 C ATOM 32 CG ASP A 4 -6.381 -4.177 0.187 1.00 52.54 C ATOM 33 OD1 ASP A 4 -7.173 -3.439 -0.431 1.00 15.24 O ATOM 34 OD2 ASP A 4 -6.641 -4.614 1.329 1.00 60.40 O ATOM 0 H ASP A 4 -2.200 -4.635 -0.756 1.00 20.11 H new ATOM 0 HA ASP A 4 -4.332 -2.554 -0.613 1.00 52.53 H new ATOM 0 HB2 ASP A 4 -5.245 -4.754 -1.528 1.00 74.15 H new ATOM 0 HB3 ASP A 4 -4.730 -5.514 -0.035 1.00 74.15 H new ATOM 39 N ASP A 5 -4.273 -3.345 2.087 1.00 71.43 N ATOM 40 CA ASP A 5 -3.887 -3.242 3.510 1.00 63.31 C ATOM 41 C ASP A 5 -3.350 -4.575 4.006 1.00 42.45 C ATOM 42 O ASP A 5 -2.629 -4.664 4.995 1.00 61.11 O ATOM 43 CB ASP A 5 -5.090 -2.802 4.359 1.00 22.43 C ATOM 44 CG ASP A 5 -4.780 -2.692 5.844 1.00 43.15 C ATOM 45 OD1 ASP A 5 -4.111 -1.713 6.261 1.00 44.41 O ATOM 46 OD2 ASP A 5 -5.213 -3.573 6.630 1.00 54.40 O ATOM 0 H ASP A 5 -5.281 -3.311 1.934 1.00 71.43 H new ATOM 0 HA ASP A 5 -3.102 -2.492 3.606 1.00 63.31 H new ATOM 0 HB2 ASP A 5 -5.445 -1.837 3.998 1.00 22.43 H new ATOM 0 HB3 ASP A 5 -5.903 -3.514 4.218 1.00 22.43 H new ATOM 51 N LYS A 6 -3.670 -5.599 3.260 1.00 1.24 N ATOM 52 CA LYS A 6 -3.238 -6.959 3.533 1.00 61.22 C ATOM 53 C LYS A 6 -1.810 -7.183 3.026 1.00 43.32 C ATOM 54 O LYS A 6 -1.273 -8.287 3.120 1.00 65.12 O ATOM 55 CB LYS A 6 -4.160 -7.926 2.788 1.00 64.35 C ATOM 56 CG LYS A 6 -5.632 -7.800 3.133 1.00 72.10 C ATOM 57 CD LYS A 6 -5.908 -8.205 4.560 1.00 64.53 C ATOM 58 CE LYS A 6 -7.372 -8.064 4.886 1.00 41.43 C ATOM 59 NZ LYS A 6 -7.684 -8.512 6.251 1.00 32.14 N ATOM 0 H LYS A 6 -4.251 -5.517 2.425 1.00 1.24 H new ATOM 0 HA LYS A 6 -3.272 -7.128 4.609 1.00 61.22 H new ATOM 0 HB2 LYS A 6 -4.038 -7.768 1.716 1.00 64.35 H new ATOM 0 HB3 LYS A 6 -3.839 -8.946 2.998 1.00 64.35 H new ATOM 0 HG2 LYS A 6 -5.955 -6.771 2.978 1.00 72.10 H new ATOM 0 HG3 LYS A 6 -6.219 -8.423 2.458 1.00 72.10 H new ATOM 0 HD2 LYS A 6 -5.594 -9.237 4.716 1.00 64.53 H new ATOM 0 HD3 LYS A 6 -5.319 -7.587 5.238 1.00 64.53 H new ATOM 0 HE2 LYS A 6 -7.669 -7.022 4.771 1.00 41.43 H new ATOM 0 HE3 LYS A 6 -7.958 -8.643 4.173 1.00 41.43 H new ATOM 0 HZ1 LYS A 6 -8.702 -8.396 6.430 1.00 32.14 H new ATOM 0 HZ2 LYS A 6 -7.426 -9.514 6.355 1.00 32.14 H new ATOM 0 HZ3 LYS A 6 -7.145 -7.943 6.935 1.00 32.14 H new ATOM 73 N CYS A 7 -1.196 -6.147 2.492 1.00 53.25 N ATOM 74 CA CYS A 7 0.087 -6.322 1.863 1.00 62.30 C ATOM 75 C CYS A 7 1.224 -5.763 2.695 1.00 4.42 C ATOM 76 O CYS A 7 2.378 -6.120 2.491 1.00 65.43 O ATOM 77 CB CYS A 7 0.090 -5.652 0.499 1.00 32.23 C ATOM 78 SG CYS A 7 1.158 -6.469 -0.647 1.00 61.53 S ATOM 0 H CYS A 7 -1.560 -5.194 2.482 1.00 53.25 H new ATOM 0 HA CYS A 7 0.247 -7.395 1.761 1.00 62.30 H new ATOM 0 HB2 CYS A 7 -0.925 -5.639 0.101 1.00 32.23 H new ATOM 0 HB3 CYS A 7 0.403 -4.614 0.607 1.00 32.23 H new ATOM 83 N GLY A 8 0.919 -4.852 3.579 1.00 63.32 N ATOM 84 CA GLY A 8 1.966 -4.219 4.350 1.00 51.52 C ATOM 85 C GLY A 8 2.567 -3.084 3.556 1.00 30.22 C ATOM 86 O GLY A 8 3.651 -2.616 3.829 1.00 3.53 O ATOM 0 H GLY A 8 -0.028 -4.532 3.785 1.00 63.32 H new ATOM 0 HA2 GLY A 8 1.562 -3.844 5.290 1.00 51.52 H new ATOM 0 HA3 GLY A 8 2.737 -4.948 4.602 1.00 51.52 H new ATOM 90 N CYS A 9 1.847 -2.676 2.538 1.00 52.14 N ATOM 91 CA CYS A 9 2.228 -1.604 1.698 1.00 23.05 C ATOM 92 C CYS A 9 1.377 -0.395 1.990 1.00 63.55 C ATOM 93 O CYS A 9 0.520 -0.435 2.867 1.00 75.22 O ATOM 94 CB CYS A 9 2.043 -2.025 0.273 1.00 45.54 C ATOM 95 SG CYS A 9 3.480 -2.762 -0.469 1.00 12.23 S ATOM 0 H CYS A 9 0.958 -3.103 2.278 1.00 52.14 H new ATOM 0 HA CYS A 9 3.272 -1.346 1.877 1.00 23.05 H new ATOM 0 HB2 CYS A 9 1.218 -2.735 0.221 1.00 45.54 H new ATOM 0 HB3 CYS A 9 1.752 -1.155 -0.315 1.00 45.54 H new ATOM 100 N ALA A 10 1.628 0.674 1.281 1.00 62.01 N ATOM 101 CA ALA A 10 0.799 1.842 1.376 1.00 41.53 C ATOM 102 C ALA A 10 -0.535 1.525 0.719 1.00 63.23 C ATOM 103 O ALA A 10 -0.602 0.624 -0.142 1.00 15.45 O ATOM 104 CB ALA A 10 1.478 2.993 0.678 1.00 30.24 C ATOM 0 H ALA A 10 2.406 0.758 0.627 1.00 62.01 H new ATOM 0 HA ALA A 10 0.636 2.122 2.417 1.00 41.53 H new ATOM 0 HB1 ALA A 10 0.851 3.882 0.748 1.00 30.24 H new ATOM 0 HB2 ALA A 10 2.440 3.189 1.151 1.00 30.24 H new ATOM 0 HB3 ALA A 10 1.634 2.741 -0.371 1.00 30.24 H new ATOM 110 N VAL A 11 -1.582 2.202 1.126 1.00 61.22 N ATOM 111 CA VAL A 11 -2.907 1.953 0.585 1.00 41.33 C ATOM 112 C VAL A 11 -3.580 3.292 0.256 1.00 75.43 C ATOM 113 O VAL A 11 -3.972 4.018 1.170 1.00 12.41 O ATOM 114 CB VAL A 11 -3.811 1.182 1.592 1.00 71.21 C ATOM 115 CG1 VAL A 11 -5.124 0.779 0.944 1.00 64.34 C ATOM 116 CG2 VAL A 11 -3.108 -0.037 2.163 1.00 22.43 C ATOM 0 H VAL A 11 -1.547 2.935 1.834 1.00 61.22 H new ATOM 0 HA VAL A 11 -2.788 1.342 -0.310 1.00 41.33 H new ATOM 0 HB VAL A 11 -4.023 1.861 2.418 1.00 71.21 H new ATOM 0 HG11 VAL A 11 -5.737 0.242 1.668 1.00 64.34 H new ATOM 0 HG12 VAL A 11 -5.654 1.671 0.610 1.00 64.34 H new ATOM 0 HG13 VAL A 11 -4.925 0.134 0.088 1.00 64.34 H new ATOM 0 HG21 VAL A 11 -3.772 -0.547 2.861 1.00 22.43 H new ATOM 0 HG22 VAL A 11 -2.842 -0.716 1.353 1.00 22.43 H new ATOM 0 HG23 VAL A 11 -2.204 0.276 2.686 1.00 22.43 H new ATOM 126 N PRO A 12 -3.717 3.657 -1.029 1.00 3.24 N ATOM 127 CA PRO A 12 -3.267 2.839 -2.163 1.00 4.03 C ATOM 128 C PRO A 12 -1.753 2.883 -2.288 1.00 54.01 C ATOM 129 O PRO A 12 -1.102 3.819 -1.785 1.00 22.23 O ATOM 130 CB PRO A 12 -3.911 3.528 -3.366 1.00 54.11 C ATOM 131 CG PRO A 12 -4.044 4.945 -2.953 1.00 52.23 C ATOM 132 CD PRO A 12 -4.335 4.917 -1.481 1.00 32.33 C ATOM 0 HA PRO A 12 -3.539 1.788 -2.064 1.00 4.03 H new ATOM 0 HB2 PRO A 12 -3.292 3.431 -4.258 1.00 54.11 H new ATOM 0 HB3 PRO A 12 -4.881 3.090 -3.602 1.00 54.11 H new ATOM 0 HG2 PRO A 12 -3.129 5.500 -3.160 1.00 52.23 H new ATOM 0 HG3 PRO A 12 -4.847 5.438 -3.501 1.00 52.23 H new ATOM 0 HD2 PRO A 12 -3.906 5.779 -0.971 1.00 32.33 H new ATOM 0 HD3 PRO A 12 -5.407 4.931 -1.284 1.00 32.33 H new ATOM 140 N CYS A 13 -1.188 1.909 -2.916 1.00 14.15 N ATOM 141 CA CYS A 13 0.226 1.854 -3.020 1.00 3.04 C ATOM 142 C CYS A 13 0.669 2.609 -4.281 1.00 45.22 C ATOM 143 O CYS A 13 0.082 2.437 -5.349 1.00 42.24 O ATOM 144 CB CYS A 13 0.716 0.395 -2.977 1.00 32.53 C ATOM 145 SG CYS A 13 2.488 0.224 -2.812 1.00 14.13 S ATOM 0 H CYS A 13 -1.686 1.140 -3.365 1.00 14.15 H new ATOM 0 HA CYS A 13 0.688 2.349 -2.166 1.00 3.04 H new ATOM 0 HB2 CYS A 13 0.233 -0.114 -2.143 1.00 32.53 H new ATOM 0 HB3 CYS A 13 0.396 -0.111 -3.888 1.00 32.53 H new ATOM 150 N PRO A 14 1.688 3.488 -4.162 1.00 24.24 N ATOM 151 CA PRO A 14 2.143 4.336 -5.274 1.00 4.20 C ATOM 152 C PRO A 14 3.140 3.628 -6.201 1.00 53.41 C ATOM 153 O PRO A 14 3.704 4.235 -7.110 1.00 20.22 O ATOM 154 CB PRO A 14 2.821 5.490 -4.545 1.00 70.11 C ATOM 155 CG PRO A 14 3.410 4.856 -3.333 1.00 33.42 C ATOM 156 CD PRO A 14 2.460 3.756 -2.926 1.00 2.24 C ATOM 0 HA PRO A 14 1.324 4.629 -5.931 1.00 4.20 H new ATOM 0 HB2 PRO A 14 3.588 5.957 -5.163 1.00 70.11 H new ATOM 0 HB3 PRO A 14 2.106 6.269 -4.280 1.00 70.11 H new ATOM 0 HG2 PRO A 14 4.401 4.455 -3.547 1.00 33.42 H new ATOM 0 HG3 PRO A 14 3.527 5.585 -2.531 1.00 33.42 H new ATOM 0 HD2 PRO A 14 2.995 2.869 -2.587 1.00 2.24 H new ATOM 0 HD3 PRO A 14 1.811 4.069 -2.108 1.00 2.24 H new ATOM 164 N GLY A 15 3.380 2.363 -5.942 1.00 21.24 N ATOM 165 CA GLY A 15 4.252 1.568 -6.789 1.00 14.42 C ATOM 166 C GLY A 15 5.724 1.608 -6.430 1.00 32.40 C ATOM 167 O GLY A 15 6.406 0.586 -6.520 1.00 31.22 O ATOM 0 H GLY A 15 2.984 1.857 -5.150 1.00 21.24 H new ATOM 0 HA2 GLY A 15 3.916 0.532 -6.756 1.00 14.42 H new ATOM 0 HA3 GLY A 15 4.138 1.907 -7.819 1.00 14.42 H new ATOM 171 N GLY A 16 6.235 2.759 -6.067 1.00 62.34 N ATOM 172 CA GLY A 16 7.642 2.853 -5.734 1.00 5.23 C ATOM 173 C GLY A 16 7.884 3.225 -4.292 1.00 21.01 C ATOM 174 O GLY A 16 8.155 2.352 -3.455 1.00 33.51 O ATOM 0 H GLY A 16 5.712 3.632 -5.994 1.00 62.34 H new ATOM 0 HA2 GLY A 16 8.123 1.898 -5.942 1.00 5.23 H new ATOM 0 HA3 GLY A 16 8.113 3.595 -6.379 1.00 5.23 H new ATOM 178 N THR A 17 7.704 4.506 -4.000 1.00 11.24 N ATOM 179 CA THR A 17 7.978 5.134 -2.701 1.00 60.04 C ATOM 180 C THR A 17 7.417 4.345 -1.500 1.00 31.33 C ATOM 181 O THR A 17 8.088 4.194 -0.467 1.00 21.32 O ATOM 182 CB THR A 17 7.372 6.549 -2.709 1.00 41.04 C ATOM 183 OG1 THR A 17 7.853 7.259 -3.863 1.00 13.44 O ATOM 184 CG2 THR A 17 7.734 7.320 -1.451 1.00 41.32 C ATOM 0 H THR A 17 7.348 5.170 -4.687 1.00 11.24 H new ATOM 0 HA THR A 17 9.060 5.157 -2.574 1.00 60.04 H new ATOM 0 HB THR A 17 6.286 6.457 -2.743 1.00 41.04 H new ATOM 0 HG1 THR A 17 7.470 8.161 -3.876 1.00 13.44 H new ATOM 0 HG21 THR A 17 7.289 8.314 -1.493 1.00 41.32 H new ATOM 0 HG22 THR A 17 7.356 6.789 -0.577 1.00 41.32 H new ATOM 0 HG23 THR A 17 8.818 7.411 -1.379 1.00 41.32 H new ATOM 192 N GLY A 18 6.216 3.841 -1.653 1.00 42.20 N ATOM 193 CA GLY A 18 5.578 3.116 -0.588 1.00 14.44 C ATOM 194 C GLY A 18 5.343 1.679 -0.958 1.00 44.11 C ATOM 195 O GLY A 18 4.397 1.017 -0.464 1.00 75.50 O ATOM 0 H GLY A 18 5.663 3.921 -2.506 1.00 42.20 H new ATOM 0 HA2 GLY A 18 6.197 3.165 0.308 1.00 14.44 H new ATOM 0 HA3 GLY A 18 4.627 3.589 -0.344 1.00 14.44 H new ATOM 199 N CYS A 19 6.163 1.149 -1.834 1.00 54.23 N ATOM 200 CA CYS A 19 5.977 -0.194 -2.194 1.00 1.12 C ATOM 201 C CYS A 19 6.819 -1.073 -1.323 1.00 10.02 C ATOM 202 O CYS A 19 7.928 -1.443 -1.672 1.00 11.31 O ATOM 203 CB CYS A 19 6.227 -0.509 -3.664 1.00 24.13 C ATOM 204 SG CYS A 19 5.589 -2.141 -4.095 1.00 52.24 S ATOM 0 H CYS A 19 6.939 1.630 -2.288 1.00 54.23 H new ATOM 0 HA CYS A 19 4.917 -0.396 -2.039 1.00 1.12 H new ATOM 0 HB2 CYS A 19 5.751 0.248 -4.288 1.00 24.13 H new ATOM 0 HB3 CYS A 19 7.296 -0.466 -3.872 1.00 24.13 H new ATOM 209 N ARG A 20 6.288 -1.387 -0.183 1.00 64.51 N ATOM 210 CA ARG A 20 6.911 -2.287 0.742 1.00 13.42 C ATOM 211 C ARG A 20 6.691 -3.724 0.258 1.00 52.44 C ATOM 212 O ARG A 20 5.844 -4.442 0.731 1.00 4.40 O ATOM 213 CB ARG A 20 6.378 -2.041 2.155 1.00 24.04 C ATOM 214 CG ARG A 20 6.630 -0.608 2.630 1.00 15.55 C ATOM 215 CD ARG A 20 5.855 -0.260 3.890 1.00 23.12 C ATOM 216 NE ARG A 20 6.238 -1.066 5.046 1.00 72.20 N ATOM 217 CZ ARG A 20 5.563 -1.092 6.204 1.00 30.20 C ATOM 218 NH1 ARG A 20 4.374 -0.479 6.306 1.00 75.22 N ATOM 219 NH2 ARG A 20 6.052 -1.771 7.236 1.00 32.14 N ATOM 0 H ARG A 20 5.393 -1.019 0.139 1.00 64.51 H new ATOM 0 HA ARG A 20 7.986 -2.114 0.786 1.00 13.42 H new ATOM 0 HB2 ARG A 20 5.308 -2.246 2.178 1.00 24.04 H new ATOM 0 HB3 ARG A 20 6.851 -2.739 2.846 1.00 24.04 H new ATOM 0 HG2 ARG A 20 7.696 -0.474 2.816 1.00 15.55 H new ATOM 0 HG3 ARG A 20 6.355 0.087 1.836 1.00 15.55 H new ATOM 0 HD2 ARG A 20 6.009 0.793 4.123 1.00 23.12 H new ATOM 0 HD3 ARG A 20 4.790 -0.392 3.701 1.00 23.12 H new ATOM 0 HE ARG A 20 7.073 -1.647 4.967 1.00 72.20 H new ATOM 0 HH11 ARG A 20 3.981 0.009 5.501 1.00 75.22 H new ATOM 0 HH12 ARG A 20 3.863 -0.501 7.189 1.00 75.22 H new ATOM 0 HH21 ARG A 20 6.937 -2.269 7.145 1.00 32.14 H new ATOM 0 HH22 ARG A 20 5.542 -1.794 8.119 1.00 32.14 H new ATOM 233 N CYS A 21 7.296 -3.962 -0.870 1.00 72.41 N ATOM 234 CA CYS A 21 7.434 -5.253 -1.541 1.00 41.34 C ATOM 235 C CYS A 21 8.887 -5.336 -1.966 1.00 51.03 C ATOM 236 O CYS A 21 9.282 -6.178 -2.747 1.00 31.35 O ATOM 237 CB CYS A 21 6.562 -5.325 -2.809 1.00 5.30 C ATOM 238 SG CYS A 21 5.023 -6.300 -2.701 1.00 22.14 S ATOM 0 H CYS A 21 7.744 -3.212 -1.396 1.00 72.41 H new ATOM 0 HA CYS A 21 7.127 -6.060 -0.876 1.00 41.34 H new ATOM 0 HB2 CYS A 21 6.299 -4.307 -3.098 1.00 5.30 H new ATOM 0 HB3 CYS A 21 7.169 -5.738 -3.615 1.00 5.30 H new ATOM 243 N THR A 22 9.679 -4.465 -1.386 1.00 14.32 N ATOM 244 CA THR A 22 11.045 -4.284 -1.773 1.00 14.31 C ATOM 245 C THR A 22 11.946 -5.365 -1.136 1.00 20.44 C ATOM 246 O THR A 22 13.088 -5.565 -1.543 1.00 15.31 O ATOM 247 CB THR A 22 11.508 -2.830 -1.424 1.00 34.51 C ATOM 248 OG1 THR A 22 12.788 -2.535 -1.994 1.00 53.14 O ATOM 249 CG2 THR A 22 11.546 -2.591 0.086 1.00 34.24 C ATOM 0 H THR A 22 9.382 -3.857 -0.622 1.00 14.32 H new ATOM 0 HA THR A 22 11.135 -4.406 -2.852 1.00 14.31 H new ATOM 0 HB THR A 22 10.769 -2.158 -1.859 1.00 34.51 H new ATOM 0 HG1 THR A 22 13.312 -3.360 -2.065 1.00 53.14 H new ATOM 0 HG21 THR A 22 11.872 -1.570 0.285 1.00 34.24 H new ATOM 0 HG22 THR A 22 10.550 -2.741 0.503 1.00 34.24 H new ATOM 0 HG23 THR A 22 12.242 -3.291 0.548 1.00 34.24 H new ATOM 257 N SER A 23 11.421 -6.044 -0.143 1.00 73.53 N ATOM 258 CA SER A 23 12.099 -7.159 0.473 1.00 14.40 C ATOM 259 C SER A 23 11.403 -8.456 0.038 1.00 43.40 C ATOM 260 O SER A 23 12.001 -9.547 0.041 1.00 64.05 O ATOM 261 CB SER A 23 12.044 -7.014 1.998 1.00 73.33 C ATOM 262 OG SER A 23 12.523 -5.731 2.408 1.00 40.05 O ATOM 0 H SER A 23 10.508 -5.837 0.262 1.00 73.53 H new ATOM 0 HA SER A 23 13.144 -7.183 0.163 1.00 14.40 H new ATOM 0 HB2 SER A 23 11.019 -7.151 2.343 1.00 73.33 H new ATOM 0 HB3 SER A 23 12.644 -7.796 2.463 1.00 73.33 H new ATOM 0 HG SER A 23 12.477 -5.661 3.384 1.00 40.05 H new ATOM 268 N ALA A 24 10.143 -8.318 -0.357 1.00 13.43 N ATOM 269 CA ALA A 24 9.331 -9.432 -0.792 1.00 20.20 C ATOM 270 C ALA A 24 9.652 -9.787 -2.225 1.00 35.33 C ATOM 271 O ALA A 24 9.196 -9.133 -3.158 1.00 15.41 O ATOM 272 CB ALA A 24 7.848 -9.100 -0.660 1.00 51.21 C ATOM 0 H ALA A 24 9.659 -7.421 -0.382 1.00 13.43 H new ATOM 0 HA ALA A 24 9.556 -10.287 -0.155 1.00 20.20 H new ATOM 0 HB1 ALA A 24 7.254 -9.951 -0.992 1.00 51.21 H new ATOM 0 HB2 ALA A 24 7.616 -8.880 0.382 1.00 51.21 H new ATOM 0 HB3 ALA A 24 7.613 -8.231 -1.275 1.00 51.21 H new ATOM 278 N ARG A 25 10.459 -10.787 -2.400 1.00 72.12 N ATOM 279 CA ARG A 25 10.808 -11.230 -3.720 1.00 42.15 C ATOM 280 C ARG A 25 9.773 -12.228 -4.173 1.00 40.45 C ATOM 281 O ARG A 25 9.795 -13.391 -3.777 1.00 21.11 O ATOM 282 CB ARG A 25 12.206 -11.859 -3.758 1.00 20.54 C ATOM 283 CG ARG A 25 13.319 -10.970 -3.224 1.00 25.11 C ATOM 284 CD ARG A 25 13.435 -9.667 -3.988 1.00 4.31 C ATOM 285 NE ARG A 25 14.523 -8.838 -3.462 1.00 54.33 N ATOM 286 CZ ARG A 25 14.675 -7.522 -3.662 1.00 21.12 C ATOM 287 NH1 ARG A 25 13.779 -6.832 -4.374 1.00 53.53 N ATOM 288 NH2 ARG A 25 15.717 -6.900 -3.134 1.00 0.25 N ATOM 0 H ARG A 25 10.892 -11.316 -1.643 1.00 72.12 H new ATOM 0 HA ARG A 25 10.828 -10.370 -4.389 1.00 42.15 H new ATOM 0 HB2 ARG A 25 12.189 -12.783 -3.180 1.00 20.54 H new ATOM 0 HB3 ARG A 25 12.439 -12.131 -4.788 1.00 20.54 H new ATOM 0 HG2 ARG A 25 13.135 -10.755 -2.171 1.00 25.11 H new ATOM 0 HG3 ARG A 25 14.266 -11.506 -3.279 1.00 25.11 H new ATOM 0 HD2 ARG A 25 13.611 -9.876 -5.043 1.00 4.31 H new ATOM 0 HD3 ARG A 25 12.494 -9.120 -3.924 1.00 4.31 H new ATOM 0 HE ARG A 25 15.228 -9.305 -2.892 1.00 54.33 H new ATOM 0 HH11 ARG A 25 12.969 -7.307 -4.772 1.00 53.53 H new ATOM 0 HH12 ARG A 25 13.905 -5.830 -4.520 1.00 53.53 H new ATOM 0 HH21 ARG A 25 16.396 -7.422 -2.580 1.00 0.25 H new ATOM 0 HH22 ARG A 25 15.841 -5.898 -3.281 1.00 0.25 H new ATOM 302 N SER A 26 8.821 -11.756 -4.907 1.00 14.02 N ATOM 303 CA SER A 26 7.793 -12.591 -5.414 1.00 24.21 C ATOM 304 C SER A 26 7.741 -12.423 -6.918 1.00 21.15 C ATOM 305 O SER A 26 7.296 -11.388 -7.431 1.00 21.14 O ATOM 306 CB SER A 26 6.444 -12.248 -4.753 1.00 21.34 C ATOM 307 OG SER A 26 5.416 -13.147 -5.158 1.00 64.10 O ATOM 0 H SER A 26 8.737 -10.774 -5.171 1.00 14.02 H new ATOM 0 HA SER A 26 8.002 -13.635 -5.180 1.00 24.21 H new ATOM 0 HB2 SER A 26 6.551 -12.282 -3.669 1.00 21.34 H new ATOM 0 HB3 SER A 26 6.160 -11.229 -5.014 1.00 21.34 H new ATOM 0 HG SER A 26 4.558 -12.674 -5.181 1.00 64.10 H new ATOM 313 N GLY A 27 8.251 -13.412 -7.619 1.00 41.32 N ATOM 314 CA GLY A 27 8.284 -13.371 -9.062 1.00 2.34 C ATOM 315 C GLY A 27 7.058 -14.001 -9.676 1.00 23.21 C ATOM 316 O GLY A 27 6.939 -14.104 -10.898 1.00 54.31 O ATOM 0 H GLY A 27 8.650 -14.257 -7.210 1.00 41.32 H new ATOM 0 HA2 GLY A 27 8.363 -12.336 -9.393 1.00 2.34 H new ATOM 0 HA3 GLY A 27 9.174 -13.889 -9.419 1.00 2.34 H new ATOM 320 N GLY A 28 6.165 -14.448 -8.840 1.00 41.12 N ATOM 321 CA GLY A 28 4.956 -15.043 -9.305 1.00 63.24 C ATOM 322 C GLY A 28 3.768 -14.180 -8.988 1.00 70.01 C ATOM 323 O GLY A 28 3.412 -13.282 -9.760 1.00 74.01 O ATOM 0 H GLY A 28 6.258 -14.409 -7.825 1.00 41.12 H new ATOM 0 HA2 GLY A 28 5.016 -15.202 -10.382 1.00 63.24 H new ATOM 0 HA3 GLY A 28 4.830 -16.023 -8.845 1.00 63.24 H new ATOM 327 N ALA A 29 3.182 -14.413 -7.850 1.00 52.51 N ATOM 328 CA ALA A 29 2.023 -13.675 -7.427 1.00 12.43 C ATOM 329 C ALA A 29 2.438 -12.406 -6.696 1.00 65.00 C ATOM 330 O ALA A 29 2.792 -12.451 -5.509 1.00 22.14 O ATOM 331 CB ALA A 29 1.128 -14.543 -6.554 1.00 61.21 C ATOM 0 H ALA A 29 3.494 -15.122 -7.186 1.00 52.51 H new ATOM 0 HA ALA A 29 1.453 -13.385 -8.309 1.00 12.43 H new ATOM 0 HB1 ALA A 29 0.256 -13.968 -6.243 1.00 61.21 H new ATOM 0 HB2 ALA A 29 0.804 -15.416 -7.120 1.00 61.21 H new ATOM 0 HB3 ALA A 29 1.682 -14.867 -5.673 1.00 61.21 H new ATOM 337 N ALA A 30 2.483 -11.312 -7.441 1.00 22.24 N ATOM 338 CA ALA A 30 2.802 -9.976 -6.947 1.00 61.21 C ATOM 339 C ALA A 30 2.663 -9.014 -8.098 1.00 72.14 C ATOM 340 O ALA A 30 2.957 -9.381 -9.246 1.00 51.20 O ATOM 341 CB ALA A 30 4.221 -9.895 -6.393 1.00 4.52 C ATOM 0 H ALA A 30 2.292 -11.328 -8.443 1.00 22.24 H new ATOM 0 HA ALA A 30 2.120 -9.730 -6.133 1.00 61.21 H new ATOM 0 HB1 ALA A 30 4.415 -8.883 -6.037 1.00 4.52 H new ATOM 0 HB2 ALA A 30 4.330 -10.598 -5.567 1.00 4.52 H new ATOM 0 HB3 ALA A 30 4.933 -10.146 -7.179 1.00 4.52 H new ATOM 347 N GLY A 31 2.217 -7.817 -7.825 1.00 71.24 N ATOM 348 CA GLY A 31 2.056 -6.848 -8.865 1.00 12.00 C ATOM 349 C GLY A 31 1.678 -5.511 -8.309 1.00 13.35 C ATOM 350 O GLY A 31 2.024 -5.189 -7.173 1.00 31.42 O ATOM 0 H GLY A 31 1.960 -7.494 -6.892 1.00 71.24 H new ATOM 0 HA2 GLY A 31 2.984 -6.760 -9.430 1.00 12.00 H new ATOM 0 HA3 GLY A 31 1.289 -7.184 -9.563 1.00 12.00 H new TER 354 GLY A 31 HETATM 355 CD CD A 100 3.220 -2.251 -2.923 1.00 23.31 CD HETATM 356 CD CD A 101 2.831 -4.849 -1.922 1.00 12.10 CD