USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 230 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.379 0.517 -0.098 1.00 13.24 N ATOM 2 CA LYS A 1 -5.483 1.252 0.787 1.00 12.22 C ATOM 3 C LYS A 1 -4.175 1.589 0.079 1.00 23.51 C ATOM 4 O LYS A 1 -3.090 1.335 0.603 1.00 21.23 O ATOM 5 CB LYS A 1 -5.197 0.436 2.050 1.00 71.13 C ATOM 6 CG LYS A 1 -4.494 1.227 3.139 1.00 0.01 C ATOM 7 CD LYS A 1 -4.960 0.806 4.523 1.00 40.32 C ATOM 8 CE LYS A 1 -3.787 0.621 5.473 1.00 32.53 C ATOM 9 NZ LYS A 1 -3.545 -0.816 5.782 1.00 75.22 N ATOM 0 H1 LYS A 1 -7.262 0.299 0.406 1.00 13.24 H new ATOM 0 H2 LYS A 1 -6.592 1.096 -0.935 1.00 13.24 H new ATOM 0 H3 LYS A 1 -5.923 -0.369 -0.396 1.00 13.24 H new ATOM 0 HA LYS A 1 -5.974 2.184 1.068 1.00 12.22 H new ATOM 0 HB2 LYS A 1 -6.137 0.049 2.443 1.00 71.13 H new ATOM 0 HB3 LYS A 1 -4.584 -0.425 1.785 1.00 71.13 H new ATOM 0 HG2 LYS A 1 -3.417 1.082 3.057 1.00 0.01 H new ATOM 0 HG3 LYS A 1 -4.685 2.291 2.998 1.00 0.01 H new ATOM 0 HD2 LYS A 1 -5.639 1.558 4.924 1.00 40.32 H new ATOM 0 HD3 LYS A 1 -5.522 -0.125 4.451 1.00 40.32 H new ATOM 0 HE2 LYS A 1 -2.890 1.054 5.031 1.00 32.53 H new ATOM 0 HE3 LYS A 1 -3.980 1.164 6.398 1.00 32.53 H new ATOM 0 HZ1 LYS A 1 -2.738 -0.900 6.432 1.00 75.22 H new ATOM 0 HZ2 LYS A 1 -4.392 -1.223 6.227 1.00 75.22 H new ATOM 0 HZ3 LYS A 1 -3.336 -1.330 4.902 1.00 75.22 H new ATOM 23 N LYS A 2 -4.284 2.162 -1.114 1.00 44.33 N ATOM 24 CA LYS A 2 -3.110 2.537 -1.894 1.00 24.42 C ATOM 25 C LYS A 2 -3.439 3.666 -2.865 1.00 4.34 C ATOM 26 O LYS A 2 -4.603 3.896 -3.194 1.00 11.22 O ATOM 27 CB LYS A 2 -2.577 1.327 -2.664 1.00 63.45 C ATOM 28 CG LYS A 2 -1.360 0.684 -2.022 1.00 3.12 C ATOM 29 CD LYS A 2 -0.072 1.347 -2.481 1.00 24.42 C ATOM 30 CE LYS A 2 1.083 0.357 -2.513 1.00 4.34 C ATOM 31 NZ LYS A 2 1.888 0.484 -3.759 1.00 42.21 N ATOM 0 H LYS A 2 -5.174 2.377 -1.563 1.00 44.33 H new ATOM 0 HA LYS A 2 -2.343 2.888 -1.204 1.00 24.42 H new ATOM 0 HB2 LYS A 2 -3.369 0.583 -2.747 1.00 63.45 H new ATOM 0 HB3 LYS A 2 -2.322 1.636 -3.678 1.00 63.45 H new ATOM 0 HG2 LYS A 2 -1.440 0.754 -0.937 1.00 3.12 H new ATOM 0 HG3 LYS A 2 -1.333 -0.377 -2.272 1.00 3.12 H new ATOM 0 HD2 LYS A 2 -0.215 1.774 -3.474 1.00 24.42 H new ATOM 0 HD3 LYS A 2 0.173 2.172 -1.812 1.00 24.42 H new ATOM 0 HE2 LYS A 2 1.725 0.520 -1.648 1.00 4.34 H new ATOM 0 HE3 LYS A 2 0.694 -0.658 -2.434 1.00 4.34 H new ATOM 0 HZ1 LYS A 2 2.665 -0.207 -3.742 1.00 42.21 H new ATOM 0 HZ2 LYS A 2 1.281 0.303 -4.584 1.00 42.21 H new ATOM 0 HZ3 LYS A 2 2.281 1.445 -3.822 1.00 42.21 H new ATOM 45 N LEU A 3 -2.407 4.367 -3.321 1.00 4.42 N ATOM 46 CA LEU A 3 -2.586 5.473 -4.256 1.00 30.41 C ATOM 47 C LEU A 3 -3.634 6.455 -3.743 1.00 4.52 C ATOM 48 O LEU A 3 -4.816 6.344 -4.067 1.00 64.15 O ATOM 49 CB LEU A 3 -2.998 4.942 -5.630 1.00 41.12 C ATOM 50 CG LEU A 3 -2.389 3.601 -6.042 1.00 50.31 C ATOM 51 CD1 LEU A 3 -2.790 3.248 -7.466 1.00 32.32 C ATOM 52 CD2 LEU A 3 -0.874 3.640 -5.907 1.00 22.41 C ATOM 0 H LEU A 3 -1.437 4.189 -3.059 1.00 4.42 H new ATOM 0 HA LEU A 3 -1.635 5.999 -4.346 1.00 30.41 H new ATOM 0 HB2 LEU A 3 -4.084 4.847 -5.650 1.00 41.12 H new ATOM 0 HB3 LEU A 3 -2.730 5.686 -6.380 1.00 41.12 H new ATOM 0 HG LEU A 3 -2.774 2.829 -5.376 1.00 50.31 H new ATOM 0 HD11 LEU A 3 -2.348 2.291 -7.742 1.00 32.32 H new ATOM 0 HD12 LEU A 3 -3.876 3.178 -7.532 1.00 32.32 H new ATOM 0 HD13 LEU A 3 -2.434 4.022 -8.147 1.00 32.32 H new ATOM 0 HD21 LEU A 3 -0.457 2.678 -6.204 1.00 22.41 H new ATOM 0 HD22 LEU A 3 -0.472 4.424 -6.549 1.00 22.41 H new ATOM 0 HD23 LEU A 3 -0.606 3.847 -4.871 1.00 22.41 H new ATOM 64 N SER A 4 -3.191 7.419 -2.941 1.00 51.23 N ATOM 65 CA SER A 4 -4.091 8.421 -2.382 1.00 4.31 C ATOM 66 C SER A 4 -3.319 9.667 -1.957 1.00 30.13 C ATOM 67 O SER A 4 -3.667 10.320 -0.972 1.00 62.42 O ATOM 68 CB SER A 4 -4.850 7.845 -1.185 1.00 62.34 C ATOM 69 OG SER A 4 -6.193 8.296 -1.168 1.00 40.01 O ATOM 0 H SER A 4 -2.215 7.527 -2.664 1.00 51.23 H new ATOM 0 HA SER A 4 -4.806 8.703 -3.155 1.00 4.31 H new ATOM 0 HB2 SER A 4 -4.829 6.756 -1.227 1.00 62.34 H new ATOM 0 HB3 SER A 4 -4.353 8.138 -0.260 1.00 62.34 H new ATOM 0 HG SER A 4 -6.657 7.913 -0.395 1.00 40.01 H new ATOM 75 N ILE A 5 -2.270 9.990 -2.706 1.00 33.11 N ATOM 76 CA ILE A 5 -1.450 11.157 -2.408 1.00 2.20 C ATOM 77 C ILE A 5 -0.624 10.941 -1.144 1.00 61.35 C ATOM 78 O ILE A 5 0.597 10.793 -1.206 1.00 71.20 O ATOM 79 CB ILE A 5 -2.312 12.422 -2.234 1.00 23.40 C ATOM 80 CG1 ILE A 5 -3.354 12.512 -3.350 1.00 52.32 C ATOM 81 CG2 ILE A 5 -1.433 13.664 -2.220 1.00 72.30 C ATOM 82 CD1 ILE A 5 -4.244 13.731 -3.249 1.00 1.35 C ATOM 0 H ILE A 5 -1.968 9.460 -3.523 1.00 33.11 H new ATOM 0 HA ILE A 5 -0.781 11.297 -3.257 1.00 2.20 H new ATOM 0 HB ILE A 5 -2.834 12.360 -1.279 1.00 23.40 H new ATOM 0 HG12 ILE A 5 -2.843 12.524 -4.313 1.00 52.32 H new ATOM 0 HG13 ILE A 5 -3.975 11.616 -3.330 1.00 52.32 H new ATOM 0 HG21 ILE A 5 -2.056 14.550 -2.096 1.00 72.30 H new ATOM 0 HG22 ILE A 5 -0.726 13.600 -1.393 1.00 72.30 H new ATOM 0 HG23 ILE A 5 -0.886 13.734 -3.160 1.00 72.30 H new ATOM 0 HD11 ILE A 5 -4.958 13.729 -4.072 1.00 1.35 H new ATOM 0 HD12 ILE A 5 -4.783 13.711 -2.302 1.00 1.35 H new ATOM 0 HD13 ILE A 5 -3.633 14.633 -3.300 1.00 1.35 H new ATOM 94 N TYR A 6 -1.298 10.921 0.000 1.00 41.51 N ATOM 95 CA TYR A 6 -0.627 10.723 1.279 1.00 4.40 C ATOM 96 C TYR A 6 -0.161 9.279 1.432 1.00 64.33 C ATOM 97 O TYR A 6 0.563 8.945 2.369 1.00 22.12 O ATOM 98 CB TYR A 6 -1.561 11.094 2.432 1.00 40.10 C ATOM 99 CG TYR A 6 -0.877 11.125 3.780 1.00 62.50 C ATOM 100 CD1 TYR A 6 0.048 12.114 4.089 1.00 4.21 C ATOM 101 CD2 TYR A 6 -1.154 10.163 4.744 1.00 15.41 C ATOM 102 CE1 TYR A 6 0.677 12.146 5.319 1.00 34.31 C ATOM 103 CE2 TYR A 6 -0.532 10.188 5.977 1.00 33.01 C ATOM 104 CZ TYR A 6 0.383 11.181 6.260 1.00 75.22 C ATOM 105 OH TYR A 6 1.006 11.208 7.487 1.00 74.25 O ATOM 0 H TYR A 6 -2.309 11.040 0.068 1.00 41.51 H new ATOM 0 HA TYR A 6 0.248 11.373 1.305 1.00 4.40 H new ATOM 0 HB2 TYR A 6 -1.999 12.072 2.233 1.00 40.10 H new ATOM 0 HB3 TYR A 6 -2.383 10.379 2.467 1.00 40.10 H new ATOM 0 HD1 TYR A 6 0.280 12.871 3.355 1.00 4.21 H new ATOM 0 HD2 TYR A 6 -1.868 9.383 4.525 1.00 15.41 H new ATOM 0 HE1 TYR A 6 1.394 12.922 5.542 1.00 34.31 H new ATOM 0 HE2 TYR A 6 -0.761 9.434 6.716 1.00 33.01 H new ATOM 0 HH TYR A 6 0.686 10.460 8.033 1.00 74.25 H new ATOM 115 N GLU A 7 -0.581 8.427 0.502 1.00 34.41 N ATOM 116 CA GLU A 7 -0.208 7.017 0.533 1.00 4.51 C ATOM 117 C GLU A 7 0.898 6.726 -0.478 1.00 33.53 C ATOM 118 O GLU A 7 1.858 6.017 -0.176 1.00 4.45 O ATOM 119 CB GLU A 7 -1.425 6.137 0.242 1.00 11.53 C ATOM 120 CG GLU A 7 -2.347 5.961 1.437 1.00 74.52 C ATOM 121 CD GLU A 7 -1.673 5.251 2.595 1.00 61.34 C ATOM 122 OE1 GLU A 7 -0.980 4.241 2.348 1.00 2.31 O ATOM 123 OE2 GLU A 7 -1.838 5.704 3.746 1.00 21.23 O ATOM 0 H GLU A 7 -1.179 8.688 -0.282 1.00 34.41 H new ATOM 0 HA GLU A 7 0.165 6.788 1.531 1.00 4.51 H new ATOM 0 HB2 GLU A 7 -1.990 6.574 -0.581 1.00 11.53 H new ATOM 0 HB3 GLU A 7 -1.083 5.157 -0.090 1.00 11.53 H new ATOM 0 HG2 GLU A 7 -2.696 6.939 1.769 1.00 74.52 H new ATOM 0 HG3 GLU A 7 -3.227 5.395 1.132 1.00 74.52 H new ATOM 130 N ARG A 8 0.754 7.276 -1.679 1.00 34.22 N ATOM 131 CA ARG A 8 1.738 7.074 -2.735 1.00 31.50 C ATOM 132 C ARG A 8 2.982 7.922 -2.488 1.00 61.24 C ATOM 133 O ARG A 8 4.071 7.597 -2.962 1.00 3.54 O ATOM 134 CB ARG A 8 1.134 7.419 -4.097 1.00 71.14 C ATOM 135 CG ARG A 8 1.801 6.701 -5.259 1.00 72.41 C ATOM 136 CD ARG A 8 1.165 7.079 -6.587 1.00 53.53 C ATOM 137 NE ARG A 8 1.632 6.230 -7.680 1.00 11.51 N ATOM 138 CZ ARG A 8 1.194 6.334 -8.930 1.00 22.12 C ATOM 139 NH1 ARG A 8 0.284 7.245 -9.244 1.00 11.33 N ATOM 140 NH2 ARG A 8 1.668 5.525 -9.869 1.00 33.21 N ATOM 0 H ARG A 8 -0.035 7.865 -1.945 1.00 34.22 H new ATOM 0 HA ARG A 8 2.029 6.024 -2.730 1.00 31.50 H new ATOM 0 HB2 ARG A 8 0.073 7.170 -4.088 1.00 71.14 H new ATOM 0 HB3 ARG A 8 1.207 8.495 -4.255 1.00 71.14 H new ATOM 0 HG2 ARG A 8 2.862 6.948 -5.279 1.00 72.41 H new ATOM 0 HG3 ARG A 8 1.727 5.623 -5.113 1.00 72.41 H new ATOM 0 HD2 ARG A 8 0.081 7.000 -6.505 1.00 53.53 H new ATOM 0 HD3 ARG A 8 1.393 8.120 -6.814 1.00 53.53 H new ATOM 0 HE ARG A 8 2.333 5.518 -7.472 1.00 11.51 H new ATOM 0 HH11 ARG A 8 -0.082 7.869 -8.525 1.00 11.33 H new ATOM 0 HH12 ARG A 8 -0.050 7.322 -10.205 1.00 11.33 H new ATOM 0 HH21 ARG A 8 2.369 4.823 -9.631 1.00 33.21 H new ATOM 0 HH22 ARG A 8 1.332 5.605 -10.829 1.00 33.21 H new ATOM 154 N VAL A 9 2.812 9.011 -1.745 1.00 31.40 N ATOM 155 CA VAL A 9 3.920 9.905 -1.435 1.00 4.51 C ATOM 156 C VAL A 9 4.567 9.539 -0.104 1.00 62.50 C ATOM 157 O VAL A 9 5.649 10.023 0.226 1.00 23.22 O ATOM 158 CB VAL A 9 3.458 11.374 -1.381 1.00 22.21 C ATOM 159 CG1 VAL A 9 4.621 12.287 -1.022 1.00 74.22 C ATOM 160 CG2 VAL A 9 2.836 11.785 -2.707 1.00 10.02 C ATOM 0 H VAL A 9 1.917 9.295 -1.347 1.00 31.40 H new ATOM 0 HA VAL A 9 4.651 9.790 -2.235 1.00 4.51 H new ATOM 0 HB VAL A 9 2.699 11.470 -0.604 1.00 22.21 H new ATOM 0 HG11 VAL A 9 4.276 13.320 -0.989 1.00 74.22 H new ATOM 0 HG12 VAL A 9 5.017 12.005 -0.046 1.00 74.22 H new ATOM 0 HG13 VAL A 9 5.405 12.191 -1.773 1.00 74.22 H new ATOM 0 HG21 VAL A 9 2.515 12.825 -2.651 1.00 10.02 H new ATOM 0 HG22 VAL A 9 3.571 11.674 -3.504 1.00 10.02 H new ATOM 0 HG23 VAL A 9 1.975 11.151 -2.917 1.00 10.02 H new ATOM 170 N ALA A 10 3.897 8.679 0.656 1.00 11.03 N ATOM 171 CA ALA A 10 4.407 8.245 1.951 1.00 64.44 C ATOM 172 C ALA A 10 5.147 6.916 1.831 1.00 12.34 C ATOM 173 O ALA A 10 6.118 6.668 2.547 1.00 43.31 O ATOM 174 CB ALA A 10 3.270 8.130 2.955 1.00 63.41 C ATOM 0 H ALA A 10 3.000 8.269 0.397 1.00 11.03 H new ATOM 0 HA ALA A 10 5.114 8.995 2.306 1.00 64.44 H new ATOM 0 HB1 ALA A 10 3.666 7.805 3.917 1.00 63.41 H new ATOM 0 HB2 ALA A 10 2.787 9.100 3.070 1.00 63.41 H new ATOM 0 HB3 ALA A 10 2.541 7.402 2.598 1.00 63.41 H new ATOM 180 N LEU A 11 4.681 6.065 0.924 1.00 22.22 N ATOM 181 CA LEU A 11 5.298 4.760 0.712 1.00 44.24 C ATOM 182 C LEU A 11 6.529 4.879 -0.181 1.00 44.11 C ATOM 183 O LEU A 11 7.441 4.054 -0.113 1.00 74.01 O ATOM 184 CB LEU A 11 4.292 3.794 0.085 1.00 35.23 C ATOM 185 CG LEU A 11 4.103 3.908 -1.428 1.00 3.11 C ATOM 186 CD1 LEU A 11 5.083 3.002 -2.158 1.00 34.24 C ATOM 187 CD2 LEU A 11 2.671 3.570 -1.814 1.00 71.42 C ATOM 0 H LEU A 11 3.878 6.255 0.324 1.00 22.22 H new ATOM 0 HA LEU A 11 5.610 4.371 1.681 1.00 44.24 H new ATOM 0 HB2 LEU A 11 4.605 2.776 0.316 1.00 35.23 H new ATOM 0 HB3 LEU A 11 3.325 3.947 0.564 1.00 35.23 H new ATOM 0 HG LEU A 11 4.303 4.938 -1.723 1.00 3.11 H new ATOM 0 HD11 LEU A 11 4.934 3.096 -3.234 1.00 34.24 H new ATOM 0 HD12 LEU A 11 6.103 3.292 -1.906 1.00 34.24 H new ATOM 0 HD13 LEU A 11 4.915 1.968 -1.858 1.00 34.24 H new ATOM 0 HD21 LEU A 11 2.555 3.657 -2.894 1.00 71.42 H new ATOM 0 HD22 LEU A 11 2.442 2.550 -1.505 1.00 71.42 H new ATOM 0 HD23 LEU A 11 1.988 4.261 -1.320 1.00 71.42 H new ATOM 199 N PHE A 12 6.551 5.912 -1.016 1.00 55.45 N ATOM 200 CA PHE A 12 7.670 6.141 -1.922 1.00 65.41 C ATOM 201 C PHE A 12 8.807 6.867 -1.209 1.00 64.21 C ATOM 202 O PHE A 12 9.980 6.670 -1.526 1.00 53.22 O ATOM 203 CB PHE A 12 7.215 6.952 -3.137 1.00 35.32 C ATOM 204 CG PHE A 12 6.838 6.103 -4.317 1.00 60.04 C ATOM 205 CD1 PHE A 12 5.620 5.444 -4.353 1.00 73.01 C ATOM 206 CD2 PHE A 12 7.702 5.965 -5.392 1.00 21.44 C ATOM 207 CE1 PHE A 12 5.271 4.662 -5.438 1.00 23.21 C ATOM 208 CE2 PHE A 12 7.359 5.184 -6.479 1.00 52.05 C ATOM 209 CZ PHE A 12 6.141 4.533 -6.503 1.00 23.40 C ATOM 0 H PHE A 12 5.805 6.605 -1.084 1.00 55.45 H new ATOM 0 HA PHE A 12 8.035 5.171 -2.259 1.00 65.41 H new ATOM 0 HB2 PHE A 12 6.361 7.567 -2.854 1.00 35.32 H new ATOM 0 HB3 PHE A 12 8.015 7.633 -3.430 1.00 35.32 H new ATOM 0 HD1 PHE A 12 4.935 5.542 -3.524 1.00 73.01 H new ATOM 0 HD2 PHE A 12 8.655 6.474 -5.380 1.00 21.44 H new ATOM 0 HE1 PHE A 12 4.319 4.152 -5.453 1.00 23.21 H new ATOM 0 HE2 PHE A 12 8.043 5.083 -7.309 1.00 52.05 H new ATOM 0 HZ PHE A 12 5.869 3.924 -7.353 1.00 23.40 H new ATOM 219 N GLY A 13 8.451 7.708 -0.243 1.00 54.33 N ATOM 220 CA GLY A 13 9.451 8.452 0.499 1.00 1.15 C ATOM 221 C GLY A 13 10.015 7.662 1.664 1.00 63.04 C ATOM 222 O GLY A 13 11.021 8.051 2.258 1.00 71.51 O ATOM 0 H GLY A 13 7.487 7.887 0.039 1.00 54.33 H new ATOM 0 HA2 GLY A 13 10.263 8.733 -0.172 1.00 1.15 H new ATOM 0 HA3 GLY A 13 9.010 9.377 0.871 1.00 1.15 H new ATOM 226 N VAL A 14 9.366 6.550 1.992 1.00 33.30 N ATOM 227 CA VAL A 14 9.808 5.703 3.093 1.00 21.14 C ATOM 228 C VAL A 14 10.398 4.395 2.578 1.00 32.23 C ATOM 229 O VAL A 14 11.233 3.775 3.238 1.00 32.23 O ATOM 230 CB VAL A 14 8.650 5.386 4.058 1.00 10.43 C ATOM 231 CG1 VAL A 14 9.109 4.431 5.149 1.00 64.10 C ATOM 232 CG2 VAL A 14 8.093 6.668 4.660 1.00 24.22 C ATOM 0 H VAL A 14 8.532 6.214 1.511 1.00 33.30 H new ATOM 0 HA VAL A 14 10.577 6.259 3.630 1.00 21.14 H new ATOM 0 HB VAL A 14 7.854 4.899 3.495 1.00 10.43 H new ATOM 0 HG11 VAL A 14 8.277 4.219 5.821 1.00 64.10 H new ATOM 0 HG12 VAL A 14 9.456 3.502 4.697 1.00 64.10 H new ATOM 0 HG13 VAL A 14 9.923 4.887 5.712 1.00 64.10 H new ATOM 0 HG21 VAL A 14 7.276 6.426 5.339 1.00 24.22 H new ATOM 0 HG22 VAL A 14 8.880 7.184 5.209 1.00 24.22 H new ATOM 0 HG23 VAL A 14 7.723 7.313 3.863 1.00 24.22 H new ATOM 242 N LEU A 15 9.959 3.980 1.395 1.00 31.00 N ATOM 243 CA LEU A 15 10.444 2.745 0.789 1.00 33.54 C ATOM 244 C LEU A 15 11.316 3.040 -0.427 1.00 32.23 C ATOM 245 O LEU A 15 12.172 2.239 -0.798 1.00 62.34 O ATOM 246 CB LEU A 15 9.266 1.856 0.383 1.00 3.33 C ATOM 247 CG LEU A 15 9.411 0.366 0.695 1.00 13.44 C ATOM 248 CD1 LEU A 15 10.575 -0.231 -0.080 1.00 34.11 C ATOM 249 CD2 LEU A 15 9.596 0.150 2.190 1.00 2.12 C ATOM 0 H LEU A 15 9.268 4.481 0.836 1.00 31.00 H new ATOM 0 HA LEU A 15 11.050 2.220 1.528 1.00 33.54 H new ATOM 0 HB2 LEU A 15 8.369 2.225 0.881 1.00 3.33 H new ATOM 0 HB3 LEU A 15 9.105 1.968 -0.689 1.00 3.33 H new ATOM 0 HG LEU A 15 8.497 -0.141 0.385 1.00 13.44 H new ATOM 0 HD11 LEU A 15 10.663 -1.292 0.155 1.00 34.11 H new ATOM 0 HD12 LEU A 15 10.401 -0.109 -1.149 1.00 34.11 H new ATOM 0 HD13 LEU A 15 11.497 0.279 0.198 1.00 34.11 H new ATOM 0 HD21 LEU A 15 9.698 -0.916 2.394 1.00 2.12 H new ATOM 0 HD22 LEU A 15 10.493 0.670 2.525 1.00 2.12 H new ATOM 0 HD23 LEU A 15 8.730 0.541 2.724 1.00 2.12 H new ATOM 261 N GLY A 16 11.093 4.198 -1.042 1.00 33.54 N ATOM 262 CA GLY A 16 11.867 4.579 -2.208 1.00 4.31 C ATOM 263 C GLY A 16 13.042 5.471 -1.857 1.00 52.23 C ATOM 264 O GLY A 16 13.963 5.639 -2.656 1.00 72.41 O ATOM 0 H GLY A 16 10.390 4.878 -0.753 1.00 33.54 H new ATOM 0 HA2 GLY A 16 12.232 3.681 -2.707 1.00 4.31 H new ATOM 0 HA3 GLY A 16 11.220 5.097 -2.916 1.00 4.31 H new ATOM 268 N ALA A 17 13.009 6.047 -0.660 1.00 20.43 N ATOM 269 CA ALA A 17 14.079 6.926 -0.205 1.00 70.12 C ATOM 270 C ALA A 17 15.284 6.123 0.273 1.00 71.32 C ATOM 271 O ALA A 17 16.429 6.495 0.021 1.00 44.11 O ATOM 272 CB ALA A 17 13.577 7.838 0.904 1.00 52.51 C ATOM 0 H ALA A 17 12.253 5.921 0.012 1.00 20.43 H new ATOM 0 HA ALA A 17 14.396 7.539 -1.049 1.00 70.12 H new ATOM 0 HB1 ALA A 17 14.387 8.489 1.234 1.00 52.51 H new ATOM 0 HB2 ALA A 17 12.753 8.445 0.530 1.00 52.51 H new ATOM 0 HB3 ALA A 17 13.232 7.234 1.743 1.00 52.51 H new ATOM 278 N ALA A 18 15.017 5.020 0.964 1.00 22.44 N ATOM 279 CA ALA A 18 16.080 4.163 1.476 1.00 11.45 C ATOM 280 C ALA A 18 16.407 3.046 0.492 1.00 34.41 C ATOM 281 O ALA A 18 17.031 2.048 0.855 1.00 62.22 O ATOM 282 CB ALA A 18 15.685 3.582 2.826 1.00 2.21 C ATOM 0 H ALA A 18 14.074 4.699 1.182 1.00 22.44 H new ATOM 0 HA ALA A 18 16.975 4.772 1.603 1.00 11.45 H new ATOM 0 HB1 ALA A 18 16.488 2.944 3.197 1.00 2.21 H new ATOM 0 HB2 ALA A 18 15.509 4.392 3.534 1.00 2.21 H new ATOM 0 HB3 ALA A 18 14.775 2.993 2.716 1.00 2.21 H new ATOM 288 N LEU A 19 15.980 3.218 -0.754 1.00 62.02 N ATOM 289 CA LEU A 19 16.227 2.223 -1.792 1.00 20.42 C ATOM 290 C LEU A 19 17.111 2.794 -2.895 1.00 41.35 C ATOM 291 O LEU A 19 17.701 2.050 -3.680 1.00 11.34 O ATOM 292 CB LEU A 19 14.903 1.735 -2.384 1.00 4.41 C ATOM 293 CG LEU A 19 14.976 0.468 -3.237 1.00 14.25 C ATOM 294 CD1 LEU A 19 14.567 -0.748 -2.420 1.00 72.34 C ATOM 295 CD2 LEU A 19 14.096 0.605 -4.471 1.00 31.13 C ATOM 0 H LEU A 19 15.461 4.037 -1.070 1.00 62.02 H new ATOM 0 HA LEU A 19 16.747 1.380 -1.336 1.00 20.42 H new ATOM 0 HB2 LEU A 19 14.205 1.558 -1.565 1.00 4.41 H new ATOM 0 HB3 LEU A 19 14.483 2.536 -2.993 1.00 4.41 H new ATOM 0 HG LEU A 19 16.007 0.331 -3.564 1.00 14.25 H new ATOM 0 HD11 LEU A 19 14.625 -1.641 -3.043 1.00 72.34 H new ATOM 0 HD12 LEU A 19 15.238 -0.856 -1.568 1.00 72.34 H new ATOM 0 HD13 LEU A 19 13.545 -0.620 -2.063 1.00 72.34 H new ATOM 0 HD21 LEU A 19 14.160 -0.306 -5.067 1.00 31.13 H new ATOM 0 HD22 LEU A 19 13.062 0.766 -4.165 1.00 31.13 H new ATOM 0 HD23 LEU A 19 14.434 1.453 -5.067 1.00 31.13 H new ATOM 307 N ILE A 20 17.200 4.119 -2.949 1.00 14.01 N ATOM 308 CA ILE A 20 18.015 4.790 -3.954 1.00 75.22 C ATOM 309 C ILE A 20 19.233 5.453 -3.321 1.00 61.21 C ATOM 310 O ILE A 20 19.362 6.676 -3.330 1.00 13.33 O ATOM 311 CB ILE A 20 17.204 5.854 -4.718 1.00 31.43 C ATOM 312 CG1 ILE A 20 15.886 5.260 -5.218 1.00 75.20 C ATOM 313 CG2 ILE A 20 18.017 6.406 -5.879 1.00 53.20 C ATOM 314 CD1 ILE A 20 15.033 6.244 -5.987 1.00 54.30 C ATOM 0 H ILE A 20 16.717 4.749 -2.308 1.00 14.01 H new ATOM 0 HA ILE A 20 18.345 4.024 -4.655 1.00 75.22 H new ATOM 0 HB ILE A 20 16.976 6.674 -4.037 1.00 31.43 H new ATOM 0 HG12 ILE A 20 16.102 4.403 -5.856 1.00 75.20 H new ATOM 0 HG13 ILE A 20 15.318 4.888 -4.365 1.00 75.20 H new ATOM 0 HG21 ILE A 20 17.431 7.157 -6.409 1.00 53.20 H new ATOM 0 HG22 ILE A 20 18.931 6.862 -5.499 1.00 53.20 H new ATOM 0 HG23 ILE A 20 18.272 5.596 -6.562 1.00 53.20 H new ATOM 0 HD11 ILE A 20 14.115 5.754 -6.311 1.00 54.30 H new ATOM 0 HD12 ILE A 20 14.786 7.090 -5.346 1.00 54.30 H new ATOM 0 HD13 ILE A 20 15.582 6.598 -6.859 1.00 54.30 H new ATOM 326 N GLY A 21 20.127 4.635 -2.773 1.00 43.33 N ATOM 327 CA GLY A 21 21.325 5.160 -2.145 1.00 3.52 C ATOM 328 C GLY A 21 22.126 4.087 -1.435 1.00 61.43 C ATOM 329 O GLY A 21 23.348 4.186 -1.323 1.00 74.13 O ATOM 0 H GLY A 21 20.043 3.619 -2.753 1.00 43.33 H new ATOM 0 HA2 GLY A 21 21.950 5.634 -2.902 1.00 3.52 H new ATOM 0 HA3 GLY A 21 21.047 5.934 -1.430 1.00 3.52 H new ATOM 333 N ALA A 22 21.437 3.058 -0.953 1.00 74.22 N ATOM 334 CA ALA A 22 22.091 1.961 -0.251 1.00 44.11 C ATOM 335 C ALA A 22 21.686 0.613 -0.838 1.00 51.53 C ATOM 336 O ALA A 22 21.849 -0.427 -0.200 1.00 2.43 O ATOM 337 CB ALA A 22 21.761 2.013 1.233 1.00 5.03 C ATOM 0 H ALA A 22 20.425 2.961 -1.036 1.00 74.22 H new ATOM 0 HA ALA A 22 23.168 2.073 -0.377 1.00 44.11 H new ATOM 0 HB1 ALA A 22 22.256 1.188 1.745 1.00 5.03 H new ATOM 0 HB2 ALA A 22 22.107 2.959 1.650 1.00 5.03 H new ATOM 0 HB3 ALA A 22 20.683 1.930 1.369 1.00 5.03 H new ATOM 343 N ILE A 23 21.157 0.639 -2.057 1.00 15.53 N ATOM 344 CA ILE A 23 20.728 -0.581 -2.729 1.00 43.21 C ATOM 345 C ILE A 23 21.254 -0.634 -4.159 1.00 43.25 C ATOM 346 O ILE A 23 22.058 -1.499 -4.504 1.00 62.42 O ATOM 347 CB ILE A 23 19.193 -0.701 -2.754 1.00 0.21 C ATOM 348 CG1 ILE A 23 18.614 -0.406 -1.369 1.00 2.33 C ATOM 349 CG2 ILE A 23 18.778 -2.087 -3.223 1.00 73.22 C ATOM 350 CD1 ILE A 23 19.057 -1.388 -0.307 1.00 1.21 C ATOM 0 H ILE A 23 21.015 1.491 -2.599 1.00 15.53 H new ATOM 0 HA ILE A 23 21.140 -1.415 -2.161 1.00 43.21 H new ATOM 0 HB ILE A 23 18.797 0.033 -3.456 1.00 0.21 H new ATOM 0 HG12 ILE A 23 18.908 0.599 -1.068 1.00 2.33 H new ATOM 0 HG13 ILE A 23 17.526 -0.415 -1.430 1.00 2.33 H new ATOM 0 HG21 ILE A 23 17.690 -2.156 -3.235 1.00 73.22 H new ATOM 0 HG22 ILE A 23 19.164 -2.262 -4.227 1.00 73.22 H new ATOM 0 HG23 ILE A 23 19.182 -2.837 -2.543 1.00 73.22 H new ATOM 0 HD11 ILE A 23 18.608 -1.117 0.649 1.00 1.21 H new ATOM 0 HD12 ILE A 23 18.739 -2.393 -0.585 1.00 1.21 H new ATOM 0 HD13 ILE A 23 20.143 -1.362 -0.218 1.00 1.21 H new ATOM 362 N ALA A 24 20.796 0.299 -4.988 1.00 1.14 N ATOM 363 CA ALA A 24 21.223 0.361 -6.380 1.00 2.32 C ATOM 364 C ALA A 24 21.501 1.799 -6.805 1.00 53.22 C ATOM 365 O ALA A 24 20.787 2.378 -7.625 1.00 2.34 O ATOM 366 CB ALA A 24 20.171 -0.265 -7.283 1.00 41.32 C ATOM 0 H ALA A 24 20.129 1.022 -4.719 1.00 1.14 H new ATOM 0 HA ALA A 24 22.150 -0.204 -6.476 1.00 2.32 H new ATOM 0 HB1 ALA A 24 20.503 -0.212 -8.320 1.00 41.32 H new ATOM 0 HB2 ALA A 24 20.024 -1.308 -7.002 1.00 41.32 H new ATOM 0 HB3 ALA A 24 19.231 0.275 -7.175 1.00 41.32 H new ATOM 372 N PRO A 25 22.561 2.391 -6.236 1.00 42.32 N ATOM 373 CA PRO A 25 22.957 3.769 -6.542 1.00 12.43 C ATOM 374 C PRO A 25 23.511 3.914 -7.955 1.00 20.31 C ATOM 375 O PRO A 25 24.724 3.980 -8.154 1.00 2.34 O ATOM 376 CB PRO A 25 24.046 4.063 -5.507 1.00 44.14 C ATOM 377 CG PRO A 25 24.604 2.727 -5.155 1.00 0.41 C ATOM 378 CD PRO A 25 23.456 1.761 -5.251 1.00 61.13 C ATOM 0 HA PRO A 25 22.111 4.455 -6.498 1.00 12.43 H new ATOM 0 HB2 PRO A 25 24.815 4.718 -5.917 1.00 44.14 H new ATOM 0 HB3 PRO A 25 23.635 4.564 -4.631 1.00 44.14 H new ATOM 0 HG2 PRO A 25 25.407 2.448 -5.837 1.00 0.41 H new ATOM 0 HG3 PRO A 25 25.026 2.733 -4.150 1.00 0.41 H new ATOM 0 HD2 PRO A 25 23.786 0.776 -5.581 1.00 61.13 H new ATOM 0 HD3 PRO A 25 22.963 1.626 -4.288 1.00 61.13 H new ATOM 386 N LYS A 26 22.615 3.962 -8.935 1.00 11.02 N ATOM 387 CA LYS A 26 23.013 4.100 -10.330 1.00 43.45 C ATOM 388 C LYS A 26 23.583 5.490 -10.599 1.00 21.35 C ATOM 389 O LYS A 26 22.848 6.421 -10.926 1.00 14.34 O ATOM 390 CB LYS A 26 21.819 3.841 -11.251 1.00 71.04 C ATOM 391 CG LYS A 26 21.289 2.420 -11.175 1.00 20.44 C ATOM 392 CD LYS A 26 19.962 2.358 -10.438 1.00 15.42 C ATOM 393 CE LYS A 26 18.787 2.514 -11.392 1.00 10.15 C ATOM 394 NZ LYS A 26 18.442 1.229 -12.061 1.00 42.53 N ATOM 0 H LYS A 26 21.607 3.907 -8.788 1.00 11.02 H new ATOM 0 HA LYS A 26 23.789 3.362 -10.534 1.00 43.45 H new ATOM 0 HB2 LYS A 26 21.017 4.533 -10.995 1.00 71.04 H new ATOM 0 HB3 LYS A 26 22.110 4.057 -12.279 1.00 71.04 H new ATOM 0 HG2 LYS A 26 21.166 2.023 -12.182 1.00 20.44 H new ATOM 0 HG3 LYS A 26 22.017 1.786 -10.669 1.00 20.44 H new ATOM 0 HD2 LYS A 26 19.881 1.407 -9.912 1.00 15.42 H new ATOM 0 HD3 LYS A 26 19.926 3.144 -9.684 1.00 15.42 H new ATOM 0 HE2 LYS A 26 17.920 2.882 -10.843 1.00 10.15 H new ATOM 0 HE3 LYS A 26 19.028 3.263 -12.146 1.00 10.15 H new ATOM 0 HZ1 LYS A 26 17.637 1.377 -12.703 1.00 42.53 H new ATOM 0 HZ2 LYS A 26 19.261 0.890 -12.605 1.00 42.53 H new ATOM 0 HZ3 LYS A 26 18.187 0.521 -11.343 1.00 42.53 H new ATOM 408 N LYS A 27 24.898 5.622 -10.459 1.00 72.14 N ATOM 409 CA LYS A 27 25.568 6.897 -10.689 1.00 74.50 C ATOM 410 C LYS A 27 26.773 6.720 -11.607 1.00 52.13 C ATOM 411 O LYS A 27 27.450 7.689 -11.952 1.00 10.02 O ATOM 412 CB LYS A 27 26.012 7.510 -9.359 1.00 72.40 C ATOM 413 CG LYS A 27 27.062 6.688 -8.631 1.00 53.11 C ATOM 414 CD LYS A 27 26.686 6.467 -7.175 1.00 43.34 C ATOM 415 CE LYS A 27 27.867 6.722 -6.251 1.00 14.44 C ATOM 416 NZ LYS A 27 27.790 5.898 -5.013 1.00 13.12 N ATOM 0 H LYS A 27 25.521 4.861 -10.187 1.00 72.14 H new ATOM 0 HA LYS A 27 24.860 7.569 -11.174 1.00 74.50 H new ATOM 0 HB2 LYS A 27 26.408 8.509 -9.543 1.00 72.40 H new ATOM 0 HB3 LYS A 27 25.141 7.626 -8.713 1.00 72.40 H new ATOM 0 HG2 LYS A 27 27.180 5.725 -9.128 1.00 53.11 H new ATOM 0 HG3 LYS A 27 28.025 7.195 -8.686 1.00 53.11 H new ATOM 0 HD2 LYS A 27 25.862 7.128 -6.906 1.00 43.34 H new ATOM 0 HD3 LYS A 27 26.331 5.445 -7.041 1.00 43.34 H new ATOM 0 HE2 LYS A 27 28.795 6.500 -6.778 1.00 14.44 H new ATOM 0 HE3 LYS A 27 27.897 7.778 -5.983 1.00 14.44 H new ATOM 0 HZ1 LYS A 27 28.612 6.100 -4.410 1.00 13.12 H new ATOM 0 HZ2 LYS A 27 26.917 6.128 -4.497 1.00 13.12 H new ATOM 0 HZ3 LYS A 27 27.787 4.889 -5.267 1.00 13.12 H new TER 430 LYS A 27