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 86:sc= 0.67 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 ----------------------------------------------------------------- ATOM 17 N LYS A 2 2.837 1.706 -3.438 1.00 64.32 N ATOM 18 CA LYS A 2 3.297 3.027 -3.850 1.00 22.31 C ATOM 19 C LYS A 2 2.192 3.785 -4.578 1.00 60.02 C ATOM 20 O LYS A 2 2.235 5.009 -4.689 1.00 43.43 O ATOM 21 CB LYS A 2 4.526 2.903 -4.753 1.00 62.14 C ATOM 22 CG LYS A 2 4.196 2.483 -6.175 1.00 50.43 C ATOM 23 CD LYS A 2 3.988 3.688 -7.078 1.00 60.10 C ATOM 24 CE LYS A 2 4.097 3.309 -8.547 1.00 75.10 C ATOM 25 NZ LYS A 2 2.899 2.558 -9.016 1.00 50.21 N ATOM 0 HA LYS A 2 3.567 3.586 -2.954 1.00 22.31 H new ATOM 0 HB2 LYS A 2 5.047 3.860 -4.777 1.00 62.14 H new ATOM 0 HB3 LYS A 2 5.214 2.177 -4.319 1.00 62.14 H new ATOM 0 HG2 LYS A 2 5.003 1.866 -6.570 1.00 50.43 H new ATOM 0 HG3 LYS A 2 3.296 1.868 -6.174 1.00 50.43 H new ATOM 0 HD2 LYS A 2 3.008 4.123 -6.885 1.00 60.10 H new ATOM 0 HD3 LYS A 2 4.728 4.453 -6.842 1.00 60.10 H new ATOM 0 HE2 LYS A 2 4.218 4.211 -9.147 1.00 75.10 H new ATOM 0 HE3 LYS A 2 4.989 2.702 -8.700 1.00 75.10 H new ATOM 0 HZ1 LYS A 2 3.012 2.318 -10.022 1.00 50.21 H new ATOM 0 HZ2 LYS A 2 2.798 1.685 -8.461 1.00 50.21 H new ATOM 0 HZ3 LYS A 2 2.050 3.147 -8.893 1.00 50.21 H new ATOM 39 N GLY A 3 1.201 3.048 -5.072 1.00 2.40 N ATOM 40 CA GLY A 3 0.098 3.669 -5.782 1.00 42.10 C ATOM 41 C GLY A 3 -0.732 4.570 -4.889 1.00 74.34 C ATOM 42 O GLY A 3 -1.248 5.594 -5.337 1.00 43.22 O ATOM 0 H GLY A 3 1.143 2.033 -4.993 1.00 2.40 H new ATOM 0 HA2 GLY A 3 0.489 4.250 -6.617 1.00 42.10 H new ATOM 0 HA3 GLY A 3 -0.541 2.893 -6.205 1.00 42.10 H new ATOM 46 N ARG A 4 -0.864 4.187 -3.624 1.00 34.24 N ATOM 47 CA ARG A 4 -1.641 4.966 -2.667 1.00 21.23 C ATOM 48 C ARG A 4 -0.954 6.294 -2.362 1.00 21.30 C ATOM 49 O ARG A 4 -1.610 7.328 -2.236 1.00 44.44 O ATOM 50 CB ARG A 4 -1.839 4.173 -1.373 1.00 54.43 C ATOM 51 CG ARG A 4 -2.751 2.968 -1.532 1.00 31.54 C ATOM 52 CD ARG A 4 -2.596 1.996 -0.372 1.00 60.12 C ATOM 53 NE ARG A 4 -2.242 0.654 -0.826 1.00 62.24 N ATOM 54 CZ ARG A 4 -1.834 -0.314 -0.013 1.00 11.34 C ATOM 55 NH1 ARG A 4 -1.730 -0.089 1.290 1.00 72.11 N ATOM 56 NH2 ARG A 4 -1.530 -1.509 -0.501 1.00 61.25 N ATOM 0 H ARG A 4 -0.443 3.342 -3.237 1.00 34.24 H new ATOM 0 HA ARG A 4 -2.615 5.174 -3.111 1.00 21.23 H new ATOM 0 HB2 ARG A 4 -0.868 3.838 -1.010 1.00 54.43 H new ATOM 0 HB3 ARG A 4 -2.253 4.834 -0.611 1.00 54.43 H new ATOM 0 HG2 ARG A 4 -3.787 3.300 -1.594 1.00 31.54 H new ATOM 0 HG3 ARG A 4 -2.523 2.459 -2.468 1.00 31.54 H new ATOM 0 HD2 ARG A 4 -1.827 2.363 0.308 1.00 60.12 H new ATOM 0 HD3 ARG A 4 -3.527 1.954 0.192 1.00 60.12 H new ATOM 0 HE ARG A 4 -2.312 0.449 -1.823 1.00 62.24 H new ATOM 0 HH11 ARG A 4 -1.964 0.829 1.669 1.00 72.11 H new ATOM 0 HH12 ARG A 4 -1.417 -0.834 1.913 1.00 72.11 H new ATOM 0 HH21 ARG A 4 -1.609 -1.686 -1.502 1.00 61.25 H new ATOM 0 HH22 ARG A 4 -1.217 -2.251 0.125 1.00 61.25 H new ATOM 70 N ILE A 5 0.369 6.256 -2.244 1.00 10.12 N ATOM 71 CA ILE A 5 1.144 7.456 -1.954 1.00 40.14 C ATOM 72 C ILE A 5 1.477 8.217 -3.233 1.00 40.22 C ATOM 73 O ILE A 5 1.790 9.407 -3.196 1.00 11.31 O ATOM 74 CB ILE A 5 2.453 7.117 -1.217 1.00 33.23 C ATOM 75 CG1 ILE A 5 3.281 6.122 -2.033 1.00 14.20 C ATOM 76 CG2 ILE A 5 2.152 6.556 0.165 1.00 73.41 C ATOM 77 CD1 ILE A 5 4.719 6.016 -1.577 1.00 60.11 C ATOM 0 H ILE A 5 0.926 5.408 -2.345 1.00 10.12 H new ATOM 0 HA ILE A 5 0.526 8.083 -1.311 1.00 40.14 H new ATOM 0 HB ILE A 5 3.033 8.032 -1.098 1.00 33.23 H new ATOM 0 HG12 ILE A 5 2.816 5.138 -1.972 1.00 14.20 H new ATOM 0 HG13 ILE A 5 3.262 6.419 -3.081 1.00 14.20 H new ATOM 0 HG21 ILE A 5 3.087 6.321 0.674 1.00 73.41 H new ATOM 0 HG22 ILE A 5 1.599 7.295 0.745 1.00 73.41 H new ATOM 0 HG23 ILE A 5 1.554 5.650 0.068 1.00 73.41 H new ATOM 0 HD11 ILE A 5 5.246 5.293 -2.200 1.00 60.11 H new ATOM 0 HD12 ILE A 5 5.201 6.990 -1.664 1.00 60.11 H new ATOM 0 HD13 ILE A 5 4.748 5.689 -0.538 1.00 60.11 H new ATOM 89 N ASP A 6 1.406 7.523 -4.364 1.00 12.04 N ATOM 90 CA ASP A 6 1.697 8.134 -5.655 1.00 71.25 C ATOM 91 C ASP A 6 0.625 9.153 -6.029 1.00 33.24 C ATOM 92 O ASP A 6 0.919 10.189 -6.624 1.00 65.41 O ATOM 93 CB ASP A 6 1.797 7.060 -6.740 1.00 42.11 C ATOM 94 CG ASP A 6 3.232 6.683 -7.051 1.00 4.23 C ATOM 95 OD1 ASP A 6 4.040 6.593 -6.103 1.00 1.41 O ATOM 96 OD2 ASP A 6 3.548 6.479 -8.242 1.00 21.02 O ATOM 0 H ASP A 6 1.149 6.537 -4.412 1.00 12.04 H new ATOM 0 HA ASP A 6 2.653 8.652 -5.577 1.00 71.25 H new ATOM 0 HB2 ASP A 6 1.252 6.172 -6.419 1.00 42.11 H new ATOM 0 HB3 ASP A 6 1.314 7.419 -7.649 1.00 42.11 H new ATOM 101 N ALA A 7 -0.620 8.851 -5.675 1.00 72.42 N ATOM 102 CA ALA A 7 -1.736 9.740 -5.972 1.00 41.40 C ATOM 103 C ALA A 7 -1.530 11.110 -5.335 1.00 11.42 C ATOM 104 O ALA A 7 -1.537 12.142 -6.007 1.00 71.10 O ATOM 105 CB ALA A 7 -3.043 9.125 -5.495 1.00 11.23 C ATOM 0 H ALA A 7 -0.881 7.997 -5.182 1.00 72.42 H new ATOM 0 HA ALA A 7 -1.784 9.874 -7.053 1.00 41.40 H new ATOM 0 HB1 ALA A 7 -3.868 9.800 -5.724 1.00 11.23 H new ATOM 0 HB2 ALA A 7 -3.203 8.173 -6.001 1.00 11.23 H new ATOM 0 HB3 ALA A 7 -2.996 8.961 -4.418 1.00 11.23 H new ATOM 111 N PRO A 8 -1.343 11.124 -4.007 1.00 0.13 N ATOM 112 CA PRO A 8 -1.132 12.362 -3.250 1.00 21.53 C ATOM 113 C PRO A 8 0.222 12.998 -3.546 1.00 13.35 C ATOM 114 O PRO A 8 0.376 14.217 -3.466 1.00 13.20 O ATOM 115 CB PRO A 8 -1.199 11.901 -1.791 1.00 41.14 C ATOM 116 CG PRO A 8 -0.813 10.463 -1.830 1.00 60.32 C ATOM 117 CD PRO A 8 -1.323 9.932 -3.142 1.00 5.52 C ATOM 0 HA PRO A 8 -1.867 13.126 -3.504 1.00 21.53 H new ATOM 0 HB2 PRO A 8 -0.519 12.476 -1.162 1.00 41.14 H new ATOM 0 HB3 PRO A 8 -2.200 12.031 -1.380 1.00 41.14 H new ATOM 0 HG2 PRO A 8 0.268 10.347 -1.756 1.00 60.32 H new ATOM 0 HG3 PRO A 8 -1.250 9.919 -0.993 1.00 60.32 H new ATOM 0 HD2 PRO A 8 -0.671 9.156 -3.542 1.00 5.52 H new ATOM 0 HD3 PRO A 8 -2.315 9.493 -3.040 1.00 5.52 H new ATOM 125 N ASP A 9 1.199 12.166 -3.887 1.00 45.52 N ATOM 126 CA ASP A 9 2.540 12.649 -4.197 1.00 25.23 C ATOM 127 C ASP A 9 2.610 13.184 -5.624 1.00 34.04 C ATOM 128 O ASP A 9 3.535 13.914 -5.980 1.00 21.41 O ATOM 129 CB ASP A 9 3.565 11.528 -4.009 1.00 14.52 C ATOM 130 CG ASP A 9 4.991 12.013 -4.180 1.00 12.11 C ATOM 131 OD1 ASP A 9 5.337 13.057 -3.589 1.00 41.21 O ATOM 132 OD2 ASP A 9 5.761 11.349 -4.905 1.00 74.23 O ATOM 0 H ASP A 9 1.088 11.154 -3.956 1.00 45.52 H new ATOM 0 HA ASP A 9 2.773 13.464 -3.511 1.00 25.23 H new ATOM 0 HB2 ASP A 9 3.448 11.096 -3.015 1.00 14.52 H new ATOM 0 HB3 ASP A 9 3.366 10.733 -4.728 1.00 14.52 H new ATOM 137 N PHE A 10 1.625 12.816 -6.437 1.00 21.34 N ATOM 138 CA PHE A 10 1.575 13.257 -7.826 1.00 21.14 C ATOM 139 C PHE A 10 1.562 14.780 -7.912 1.00 40.32 C ATOM 140 O PHE A 10 2.391 15.396 -8.582 1.00 42.40 O ATOM 141 CB PHE A 10 0.338 12.685 -8.520 1.00 72.35 C ATOM 142 CG PHE A 10 0.647 11.976 -9.808 1.00 43.43 C ATOM 143 CD1 PHE A 10 1.368 12.611 -10.807 1.00 64.32 C ATOM 144 CD2 PHE A 10 0.218 10.676 -10.020 1.00 12.31 C ATOM 145 CE1 PHE A 10 1.654 11.961 -11.993 1.00 52.43 C ATOM 146 CE2 PHE A 10 0.501 10.022 -11.204 1.00 34.30 C ATOM 147 CZ PHE A 10 1.221 10.665 -12.192 1.00 35.04 C ATOM 0 H PHE A 10 0.851 12.214 -6.158 1.00 21.34 H new ATOM 0 HA PHE A 10 2.469 12.890 -8.331 1.00 21.14 H new ATOM 0 HB2 PHE A 10 -0.160 11.991 -7.843 1.00 72.35 H new ATOM 0 HB3 PHE A 10 -0.364 13.495 -8.720 1.00 72.35 H new ATOM 0 HD1 PHE A 10 1.710 13.624 -10.657 1.00 64.32 H new ATOM 0 HD2 PHE A 10 -0.344 10.168 -9.251 1.00 12.31 H new ATOM 0 HE1 PHE A 10 2.216 12.467 -12.764 1.00 52.43 H new ATOM 0 HE2 PHE A 10 0.159 9.009 -11.357 1.00 34.30 H new ATOM 0 HZ PHE A 10 1.445 10.155 -13.118 1.00 35.04 H new ATOM 157 N PRO A 11 0.598 15.404 -7.219 1.00 33.41 N ATOM 158 CA PRO A 11 0.452 16.862 -7.201 1.00 3.10 C ATOM 159 C PRO A 11 1.580 17.548 -6.437 1.00 61.24 C ATOM 160 O PRO A 11 1.924 18.696 -6.718 1.00 11.03 O ATOM 161 CB PRO A 11 -0.885 17.077 -6.487 1.00 24.52 C ATOM 162 CG PRO A 11 -1.060 15.864 -5.639 1.00 40.02 C ATOM 163 CD PRO A 11 -0.425 14.732 -6.399 1.00 3.42 C ATOM 0 HA PRO A 11 0.488 17.287 -8.204 1.00 3.10 H new ATOM 0 HB2 PRO A 11 -0.870 17.984 -5.883 1.00 24.52 H new ATOM 0 HB3 PRO A 11 -1.702 17.183 -7.200 1.00 24.52 H new ATOM 0 HG2 PRO A 11 -0.585 15.996 -4.667 1.00 40.02 H new ATOM 0 HG3 PRO A 11 -2.116 15.666 -5.454 1.00 40.02 H new ATOM 0 HD2 PRO A 11 0.018 13.996 -5.728 1.00 3.42 H new ATOM 0 HD3 PRO A 11 -1.152 14.204 -7.016 1.00 3.42 H new ATOM 171 N SER A 12 2.153 16.836 -5.472 1.00 13.34 N ATOM 172 CA SER A 12 3.240 17.378 -4.665 1.00 41.11 C ATOM 173 C SER A 12 4.575 17.244 -5.392 1.00 54.44 C ATOM 174 O SER A 12 5.549 17.916 -5.053 1.00 60.50 O ATOM 175 CB SER A 12 3.308 16.662 -3.315 1.00 60.41 C ATOM 176 OG SER A 12 2.016 16.506 -2.754 1.00 52.45 O ATOM 0 H SER A 12 1.883 15.883 -5.230 1.00 13.34 H new ATOM 0 HA SER A 12 3.042 18.437 -4.497 1.00 41.11 H new ATOM 0 HB2 SER A 12 3.773 15.684 -3.441 1.00 60.41 H new ATOM 0 HB3 SER A 12 3.939 17.229 -2.631 1.00 60.41 H new ATOM 0 HG SER A 12 1.605 15.687 -3.102 1.00 52.45 H new ATOM 182 N SER A 13 4.610 16.372 -6.395 1.00 1.31 N ATOM 183 CA SER A 13 5.825 16.146 -7.169 1.00 2.42 C ATOM 184 C SER A 13 6.316 17.445 -7.800 1.00 44.53 C ATOM 185 O SER A 13 7.474 17.839 -7.652 1.00 73.25 O ATOM 186 CB SER A 13 5.575 15.100 -8.256 1.00 63.14 C ATOM 187 OG SER A 13 6.469 14.008 -8.128 1.00 70.41 O ATOM 0 H SER A 13 3.811 15.811 -6.690 1.00 1.31 H new ATOM 0 HA SER A 13 6.595 15.778 -6.491 1.00 2.42 H new ATOM 0 HB2 SER A 13 4.547 14.742 -8.191 1.00 63.14 H new ATOM 0 HB3 SER A 13 5.692 15.557 -9.239 1.00 63.14 H new ATOM 0 HG SER A 13 6.288 13.352 -8.833 1.00 70.41 H new ATOM 193 N PRO A 14 5.416 18.129 -8.522 1.00 70.23 N ATOM 194 CA PRO A 14 5.733 19.394 -9.191 1.00 43.10 C ATOM 195 C PRO A 14 5.951 20.534 -8.202 1.00 14.12 C ATOM 196 O PRO A 14 6.626 21.516 -8.510 1.00 72.41 O ATOM 197 CB PRO A 14 4.495 19.661 -10.051 1.00 3.11 C ATOM 198 CG PRO A 14 3.391 18.937 -9.360 1.00 43.35 C ATOM 199 CD PRO A 14 4.019 17.719 -8.741 1.00 15.21 C ATOM 0 HA PRO A 14 6.660 19.332 -9.762 1.00 43.10 H new ATOM 0 HB2 PRO A 14 4.285 20.728 -10.122 1.00 3.11 H new ATOM 0 HB3 PRO A 14 4.633 19.295 -11.068 1.00 3.11 H new ATOM 0 HG2 PRO A 14 2.927 19.566 -8.600 1.00 43.35 H new ATOM 0 HG3 PRO A 14 2.607 18.657 -10.064 1.00 43.35 H new ATOM 0 HD2 PRO A 14 3.529 17.446 -7.806 1.00 15.21 H new ATOM 0 HD3 PRO A 14 3.953 16.854 -9.401 1.00 15.21 H new ATOM 207 N ALA A 15 5.374 20.397 -7.012 1.00 64.11 N ATOM 208 CA ALA A 15 5.508 21.414 -5.977 1.00 14.40 C ATOM 209 C ALA A 15 6.838 21.281 -5.244 1.00 44.45 C ATOM 210 O ALA A 15 7.502 22.278 -4.958 1.00 10.32 O ATOM 211 CB ALA A 15 4.350 21.322 -4.994 1.00 21.33 C ATOM 0 H ALA A 15 4.810 19.592 -6.742 1.00 64.11 H new ATOM 0 HA ALA A 15 5.485 22.392 -6.459 1.00 14.40 H new ATOM 0 HB1 ALA A 15 4.463 22.087 -4.226 1.00 21.33 H new ATOM 0 HB2 ALA A 15 3.410 21.475 -5.524 1.00 21.33 H new ATOM 0 HB3 ALA A 15 4.347 20.337 -4.527 1.00 21.33 H new ATOM 217 N ILE A 16 7.222 20.045 -4.944 1.00 0.31 N ATOM 218 CA ILE A 16 8.474 19.783 -4.245 1.00 50.20 C ATOM 219 C ILE A 16 9.670 19.962 -5.174 1.00 30.20 C ATOM 220 O ILE A 16 10.739 20.404 -4.750 1.00 71.52 O ATOM 221 CB ILE A 16 8.503 18.360 -3.657 1.00 1.12 C ATOM 222 CG1 ILE A 16 9.674 18.211 -2.683 1.00 62.05 C ATOM 223 CG2 ILE A 16 8.598 17.328 -4.771 1.00 5.42 C ATOM 224 CD1 ILE A 16 9.710 16.871 -1.982 1.00 42.12 C ATOM 0 H ILE A 16 6.684 19.209 -5.174 1.00 0.31 H new ATOM 0 HA ILE A 16 8.538 20.505 -3.431 1.00 50.20 H new ATOM 0 HB ILE A 16 7.576 18.190 -3.110 1.00 1.12 H new ATOM 0 HG12 ILE A 16 10.608 18.353 -3.226 1.00 62.05 H new ATOM 0 HG13 ILE A 16 9.617 19.002 -1.935 1.00 62.05 H new ATOM 0 HG21 ILE A 16 8.618 16.327 -4.339 1.00 5.42 H new ATOM 0 HG22 ILE A 16 7.734 17.422 -5.429 1.00 5.42 H new ATOM 0 HG23 ILE A 16 9.510 17.494 -5.344 1.00 5.42 H new ATOM 0 HD11 ILE A 16 10.566 16.836 -1.308 1.00 42.12 H new ATOM 0 HD12 ILE A 16 8.792 16.734 -1.411 1.00 42.12 H new ATOM 0 HD13 ILE A 16 9.799 16.076 -2.722 1.00 42.12 H new ATOM 236 N LEU A 17 9.483 19.617 -6.443 1.00 53.42 N ATOM 237 CA LEU A 17 10.546 19.741 -7.435 1.00 12.35 C ATOM 238 C LEU A 17 10.741 21.197 -7.844 1.00 5.50 C ATOM 239 O LEU A 17 11.855 21.623 -8.148 1.00 10.20 O ATOM 240 CB LEU A 17 10.224 18.892 -8.666 1.00 14.35 C ATOM 241 CG LEU A 17 11.423 18.426 -9.492 1.00 53.51 C ATOM 242 CD1 LEU A 17 11.397 16.916 -9.666 1.00 32.22 C ATOM 243 CD2 LEU A 17 11.439 19.121 -10.846 1.00 60.42 C ATOM 0 H LEU A 17 8.605 19.249 -6.810 1.00 53.42 H new ATOM 0 HA LEU A 17 11.472 19.382 -6.986 1.00 12.35 H new ATOM 0 HB2 LEU A 17 9.668 18.012 -8.341 1.00 14.35 H new ATOM 0 HB3 LEU A 17 9.562 19.465 -9.315 1.00 14.35 H new ATOM 0 HG LEU A 17 12.335 18.693 -8.957 1.00 53.51 H new ATOM 0 HD11 LEU A 17 12.258 16.603 -10.256 1.00 32.22 H new ATOM 0 HD12 LEU A 17 11.434 16.436 -8.688 1.00 32.22 H new ATOM 0 HD13 LEU A 17 10.480 16.625 -10.179 1.00 32.22 H new ATOM 0 HD21 LEU A 17 12.299 18.778 -11.421 1.00 60.42 H new ATOM 0 HD22 LEU A 17 10.523 18.885 -11.387 1.00 60.42 H new ATOM 0 HD23 LEU A 17 11.507 20.199 -10.701 1.00 60.42 H new ATOM 255 N GLY A 18 9.651 21.958 -7.847 1.00 73.15 N ATOM 256 CA GLY A 18 9.724 23.359 -8.219 1.00 21.21 C ATOM 257 C GLY A 18 10.173 24.240 -7.070 1.00 42.35 C ATOM 258 O GLY A 18 10.776 25.292 -7.284 1.00 4.21 O ATOM 0 H GLY A 18 8.718 21.629 -7.598 1.00 73.15 H new ATOM 0 HA2 GLY A 18 10.415 23.475 -9.054 1.00 21.21 H new ATOM 0 HA3 GLY A 18 8.746 23.691 -8.567 1.00 21.21 H new ATOM 262 N LYS A 19 9.878 23.813 -5.848 1.00 34.53 N ATOM 263 CA LYS A 19 10.254 24.570 -4.660 1.00 30.31 C ATOM 264 C LYS A 19 11.718 24.331 -4.304 1.00 11.40 C ATOM 265 O LYS A 19 12.385 25.211 -3.760 1.00 22.41 O ATOM 266 CB LYS A 19 9.361 24.182 -3.479 1.00 3.12 C ATOM 267 CG LYS A 19 7.965 24.777 -3.551 1.00 24.54 C ATOM 268 CD LYS A 19 6.985 24.003 -2.685 1.00 11.42 C ATOM 269 CE LYS A 19 6.593 24.793 -1.445 1.00 64.20 C ATOM 270 NZ LYS A 19 7.476 24.480 -0.287 1.00 11.41 N ATOM 0 H LYS A 19 9.379 22.945 -5.654 1.00 34.53 H new ATOM 0 HA LYS A 19 10.119 25.630 -4.877 1.00 30.31 H new ATOM 0 HB2 LYS A 19 9.282 23.096 -3.435 1.00 3.12 H new ATOM 0 HB3 LYS A 19 9.837 24.504 -2.553 1.00 3.12 H new ATOM 0 HG2 LYS A 19 7.995 25.818 -3.228 1.00 24.54 H new ATOM 0 HG3 LYS A 19 7.620 24.774 -4.585 1.00 24.54 H new ATOM 0 HD2 LYS A 19 6.093 23.767 -3.265 1.00 11.42 H new ATOM 0 HD3 LYS A 19 7.431 23.054 -2.387 1.00 11.42 H new ATOM 0 HE2 LYS A 19 6.644 25.860 -1.663 1.00 64.20 H new ATOM 0 HE3 LYS A 19 5.559 24.570 -1.184 1.00 64.20 H new ATOM 0 HZ1 LYS A 19 7.177 25.038 0.538 1.00 11.41 H new ATOM 0 HZ2 LYS A 19 7.408 23.467 -0.063 1.00 11.41 H new ATOM 0 HZ3 LYS A 19 8.460 24.717 -0.527 1.00 11.41 H new ATOM 284 N ALA A 20 12.211 23.137 -4.616 1.00 43.41 N ATOM 285 CA ALA A 20 13.597 22.786 -4.332 1.00 60.53 C ATOM 286 C ALA A 20 14.557 23.588 -5.204 1.00 11.42 C ATOM 287 O ALA A 20 15.658 23.933 -4.776 1.00 12.42 O ATOM 288 CB ALA A 20 13.816 21.294 -4.539 1.00 34.03 C ATOM 0 H ALA A 20 11.672 22.397 -5.065 1.00 43.41 H new ATOM 0 HA ALA A 20 13.802 23.032 -3.290 1.00 60.53 H new ATOM 0 HB1 ALA A 20 14.855 21.045 -4.324 1.00 34.03 H new ATOM 0 HB2 ALA A 20 13.163 20.734 -3.870 1.00 34.03 H new ATOM 0 HB3 ALA A 20 13.587 21.033 -5.572 1.00 34.03 H new ATOM 294 N ALA A 21 14.132 23.882 -6.428 1.00 62.25 N ATOM 295 CA ALA A 21 14.954 24.645 -7.359 1.00 51.24 C ATOM 296 C ALA A 21 15.042 26.109 -6.941 1.00 71.00 C ATOM 297 O ALA A 21 16.102 26.729 -7.030 1.00 24.21 O ATOM 298 CB ALA A 21 14.398 24.530 -8.771 1.00 13.31 C ATOM 0 H ALA A 21 13.223 23.603 -6.798 1.00 62.25 H new ATOM 0 HA ALA A 21 15.961 24.228 -7.342 1.00 51.24 H new ATOM 0 HB1 ALA A 21 15.022 25.105 -9.456 1.00 13.31 H new ATOM 0 HB2 ALA A 21 14.393 23.484 -9.076 1.00 13.31 H new ATOM 0 HB3 ALA A 21 13.380 24.919 -8.794 1.00 13.31 H new ATOM 304 N THR A 22 13.920 26.658 -6.485 1.00 23.12 N ATOM 305 CA THR A 22 13.870 28.049 -6.054 1.00 43.45 C ATOM 306 C THR A 22 14.413 28.207 -4.639 1.00 24.01 C ATOM 307 O THR A 22 14.854 29.289 -4.250 1.00 23.42 O ATOM 308 CB THR A 22 12.433 28.602 -6.105 1.00 64.13 C ATOM 309 OG1 THR A 22 12.430 29.991 -5.758 1.00 42.23 O ATOM 310 CG2 THR A 22 11.525 27.835 -5.156 1.00 72.15 C ATOM 0 H THR A 22 13.034 26.160 -6.405 1.00 23.12 H new ATOM 0 HA THR A 22 14.494 28.616 -6.745 1.00 43.45 H new ATOM 0 HB THR A 22 12.056 28.481 -7.121 1.00 64.13 H new ATOM 0 HG1 THR A 22 11.513 30.335 -5.794 1.00 42.23 H new ATOM 0 HG21 THR A 22 10.516 28.243 -5.209 1.00 72.15 H new ATOM 0 HG22 THR A 22 11.507 26.783 -5.441 1.00 72.15 H new ATOM 0 HG23 THR A 22 11.901 27.929 -4.137 1.00 72.15 H new ATOM 318 N ASP A 23 14.379 27.122 -3.873 1.00 43.11 N ATOM 319 CA ASP A 23 14.870 27.140 -2.500 1.00 23.40 C ATOM 320 C ASP A 23 16.395 27.146 -2.468 1.00 44.12 C ATOM 321 O ASP A 23 17.007 27.806 -1.627 1.00 74.25 O ATOM 322 CB ASP A 23 14.337 25.931 -1.730 1.00 32.25 C ATOM 323 CG ASP A 23 12.960 26.178 -1.146 1.00 12.13 C ATOM 324 OD1 ASP A 23 12.222 27.019 -1.701 1.00 64.44 O ATOM 325 OD2 ASP A 23 12.620 25.532 -0.132 1.00 73.24 O ATOM 0 H ASP A 23 14.017 26.219 -4.180 1.00 43.11 H new ATOM 0 HA ASP A 23 14.511 28.052 -2.024 1.00 23.40 H new ATOM 0 HB2 ASP A 23 14.297 25.069 -2.396 1.00 32.25 H new ATOM 0 HB3 ASP A 23 15.030 25.681 -0.926 1.00 32.25 H new ATOM 330 N VAL A 24 17.005 26.406 -3.389 1.00 54.23 N ATOM 331 CA VAL A 24 18.458 26.326 -3.467 1.00 44.51 C ATOM 332 C VAL A 24 19.051 27.620 -4.013 1.00 43.51 C ATOM 333 O VAL A 24 20.128 28.047 -3.596 1.00 42.12 O ATOM 334 CB VAL A 24 18.909 25.153 -4.356 1.00 63.45 C ATOM 335 CG1 VAL A 24 20.425 25.125 -4.477 1.00 4.41 C ATOM 336 CG2 VAL A 24 18.386 23.835 -3.805 1.00 4.04 C ATOM 0 H VAL A 24 16.514 25.853 -4.092 1.00 54.23 H new ATOM 0 HA VAL A 24 18.821 26.163 -2.452 1.00 44.51 H new ATOM 0 HB VAL A 24 18.492 25.295 -5.353 1.00 63.45 H new ATOM 0 HG11 VAL A 24 20.724 24.289 -5.109 1.00 4.41 H new ATOM 0 HG12 VAL A 24 20.772 26.058 -4.921 1.00 4.41 H new ATOM 0 HG13 VAL A 24 20.867 25.008 -3.487 1.00 4.41 H new ATOM 0 HG21 VAL A 24 18.714 23.017 -4.446 1.00 4.04 H new ATOM 0 HG22 VAL A 24 18.772 23.683 -2.797 1.00 4.04 H new ATOM 0 HG23 VAL A 24 17.297 23.859 -3.777 1.00 4.04 H new ATOM 346 N VAL A 25 18.341 28.242 -4.949 1.00 13.12 N ATOM 347 CA VAL A 25 18.795 29.489 -5.552 1.00 4.33 C ATOM 348 C VAL A 25 18.719 30.641 -4.556 1.00 13.12 C ATOM 349 O VAL A 25 19.582 31.518 -4.537 1.00 61.34 O ATOM 350 CB VAL A 25 17.964 29.846 -6.798 1.00 15.42 C ATOM 351 CG1 VAL A 25 18.431 31.166 -7.392 1.00 44.02 C ATOM 352 CG2 VAL A 25 18.042 28.730 -7.828 1.00 45.23 C ATOM 0 H VAL A 25 17.448 27.902 -5.306 1.00 13.12 H new ATOM 0 HA VAL A 25 19.833 29.337 -5.849 1.00 4.33 H new ATOM 0 HB VAL A 25 16.922 29.960 -6.498 1.00 15.42 H new ATOM 0 HG11 VAL A 25 17.832 31.401 -8.272 1.00 44.02 H new ATOM 0 HG12 VAL A 25 18.317 31.958 -6.652 1.00 44.02 H new ATOM 0 HG13 VAL A 25 19.480 31.085 -7.678 1.00 44.02 H new ATOM 0 HG21 VAL A 25 17.449 28.999 -8.702 1.00 45.23 H new ATOM 0 HG22 VAL A 25 19.080 28.582 -8.126 1.00 45.23 H new ATOM 0 HG23 VAL A 25 17.653 27.808 -7.396 1.00 45.23 H new ATOM 362 N ALA A 26 17.679 30.632 -3.728 1.00 50.11 N ATOM 363 CA ALA A 26 17.490 31.675 -2.727 1.00 25.30 C ATOM 364 C ALA A 26 18.363 31.424 -1.502 1.00 21.41 C ATOM 365 O ALA A 26 18.792 32.362 -0.831 1.00 63.21 O ATOM 366 CB ALA A 26 16.026 31.762 -2.325 1.00 74.21 C ATOM 0 H ALA A 26 16.955 29.914 -3.731 1.00 50.11 H new ATOM 0 HA ALA A 26 17.791 32.626 -3.167 1.00 25.30 H new ATOM 0 HB1 ALA A 26 15.900 32.545 -1.577 1.00 74.21 H new ATOM 0 HB2 ALA A 26 15.421 31.996 -3.201 1.00 74.21 H new ATOM 0 HB3 ALA A 26 15.706 30.807 -1.908 1.00 74.21 H new ATOM 372 N ALA A 27 18.621 30.152 -1.216 1.00 21.35 N ATOM 373 CA ALA A 27 19.444 29.778 -0.072 1.00 33.13 C ATOM 374 C ALA A 27 20.928 29.918 -0.394 1.00 34.43 C ATOM 375 O ALA A 27 21.723 30.311 0.460 1.00 60.24 O ATOM 376 CB ALA A 27 19.128 28.354 0.363 1.00 54.51 C ATOM 0 H ALA A 27 18.272 29.363 -1.761 1.00 21.35 H new ATOM 0 HA ALA A 27 19.212 30.457 0.749 1.00 33.13 H new ATOM 0 HB1 ALA A 27 19.750 28.088 1.218 1.00 54.51 H new ATOM 0 HB2 ALA A 27 18.077 28.284 0.643 1.00 54.51 H new ATOM 0 HB3 ALA A 27 19.331 27.669 -0.460 1.00 54.51 H new