USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=3 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+ -179:sc= 0 (180deg=-0.00216) 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= -0.151 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 -4.828 8.176 -1.111 1.00 50.25 N ATOM 2 CA LYS A 1 -6.139 7.540 -1.072 1.00 32.44 C ATOM 3 C LYS A 1 -6.045 6.074 -1.484 1.00 53.25 C ATOM 4 O LYS A 1 -6.538 5.684 -2.543 1.00 63.22 O ATOM 5 CB LYS A 1 -7.115 8.278 -1.990 1.00 75.23 C ATOM 6 CG LYS A 1 -8.572 7.935 -1.731 1.00 72.52 C ATOM 7 CD LYS A 1 -9.284 9.051 -0.986 1.00 30.14 C ATOM 8 CE LYS A 1 -10.465 8.522 -0.186 1.00 53.53 C ATOM 9 NZ LYS A 1 -10.411 8.957 1.237 1.00 42.10 N ATOM 0 H1 LYS A 1 -4.914 9.168 -0.811 1.00 50.25 H new ATOM 0 H2 LYS A 1 -4.180 7.675 -0.470 1.00 50.25 H new ATOM 0 H3 LYS A 1 -4.453 8.139 -2.080 1.00 50.25 H new ATOM 0 HA LYS A 1 -6.508 7.588 -0.047 1.00 32.44 H new ATOM 0 HB2 LYS A 1 -6.976 9.352 -1.866 1.00 75.23 H new ATOM 0 HB3 LYS A 1 -6.874 8.043 -3.027 1.00 75.23 H new ATOM 0 HG2 LYS A 1 -9.077 7.749 -2.679 1.00 72.52 H new ATOM 0 HG3 LYS A 1 -8.632 7.014 -1.152 1.00 72.52 H new ATOM 0 HD2 LYS A 1 -8.583 9.548 -0.316 1.00 30.14 H new ATOM 0 HD3 LYS A 1 -9.631 9.801 -1.697 1.00 30.14 H new ATOM 0 HE2 LYS A 1 -11.394 8.870 -0.637 1.00 53.53 H new ATOM 0 HE3 LYS A 1 -10.477 7.433 -0.233 1.00 53.53 H new ATOM 0 HZ1 LYS A 1 -11.233 8.576 1.748 1.00 42.10 H new ATOM 0 HZ2 LYS A 1 -9.537 8.603 1.675 1.00 42.10 H new ATOM 0 HZ3 LYS A 1 -10.426 9.996 1.283 1.00 42.10 H new ATOM 23 N LYS A 2 -5.411 5.266 -0.641 1.00 53.25 N ATOM 24 CA LYS A 2 -5.255 3.843 -0.917 1.00 20.15 C ATOM 25 C LYS A 2 -4.423 3.620 -2.176 1.00 13.23 C ATOM 26 O LYS A 2 -4.957 3.575 -3.285 1.00 12.42 O ATOM 27 CB LYS A 2 -6.625 3.179 -1.074 1.00 10.35 C ATOM 28 CG LYS A 2 -7.010 2.295 0.100 1.00 73.45 C ATOM 29 CD LYS A 2 -8.441 2.549 0.544 1.00 40.24 C ATOM 30 CE LYS A 2 -8.948 1.440 1.452 1.00 33.21 C ATOM 31 NZ LYS A 2 -10.081 0.694 0.837 1.00 14.25 N ATOM 0 H LYS A 2 -4.997 5.573 0.239 1.00 53.25 H new ATOM 0 HA LYS A 2 -4.733 3.391 -0.074 1.00 20.15 H new ATOM 0 HB2 LYS A 2 -7.382 3.953 -1.199 1.00 10.35 H new ATOM 0 HB3 LYS A 2 -6.627 2.580 -1.985 1.00 10.35 H new ATOM 0 HG2 LYS A 2 -6.895 1.248 -0.179 1.00 73.45 H new ATOM 0 HG3 LYS A 2 -6.332 2.479 0.933 1.00 73.45 H new ATOM 0 HD2 LYS A 2 -8.497 3.503 1.068 1.00 40.24 H new ATOM 0 HD3 LYS A 2 -9.086 2.628 -0.331 1.00 40.24 H new ATOM 0 HE2 LYS A 2 -8.134 0.749 1.670 1.00 33.21 H new ATOM 0 HE3 LYS A 2 -9.268 1.867 2.403 1.00 33.21 H new ATOM 0 HZ1 LYS A 2 -10.398 -0.053 1.487 1.00 14.25 H new ATOM 0 HZ2 LYS A 2 -10.868 1.348 0.652 1.00 14.25 H new ATOM 0 HZ3 LYS A 2 -9.769 0.265 -0.058 1.00 14.25 H new ATOM 45 N LEU A 3 -3.114 3.480 -1.997 1.00 74.13 N ATOM 46 CA LEU A 3 -2.209 3.260 -3.120 1.00 24.15 C ATOM 47 C LEU A 3 -2.381 4.344 -4.179 1.00 25.03 C ATOM 48 O LEU A 3 -3.042 4.133 -5.195 1.00 43.24 O ATOM 49 CB LEU A 3 -2.456 1.883 -3.738 1.00 32.11 C ATOM 50 CG LEU A 3 -1.269 1.251 -4.466 1.00 55.04 C ATOM 51 CD1 LEU A 3 -0.874 2.091 -5.671 1.00 21.11 C ATOM 52 CD2 LEU A 3 -0.090 1.084 -3.520 1.00 2.44 C ATOM 0 H LEU A 3 -2.656 3.515 -1.086 1.00 74.13 H new ATOM 0 HA LEU A 3 -1.187 3.304 -2.744 1.00 24.15 H new ATOM 0 HB2 LEU A 3 -2.775 1.204 -2.947 1.00 32.11 H new ATOM 0 HB3 LEU A 3 -3.285 1.966 -4.441 1.00 32.11 H new ATOM 0 HG LEU A 3 -1.567 0.264 -4.819 1.00 55.04 H new ATOM 0 HD11 LEU A 3 -0.028 1.626 -6.177 1.00 21.11 H new ATOM 0 HD12 LEU A 3 -1.716 2.158 -6.360 1.00 21.11 H new ATOM 0 HD13 LEU A 3 -0.595 3.092 -5.341 1.00 21.11 H new ATOM 0 HD21 LEU A 3 0.745 0.633 -4.056 1.00 2.44 H new ATOM 0 HD22 LEU A 3 0.209 2.059 -3.136 1.00 2.44 H new ATOM 0 HD23 LEU A 3 -0.378 0.440 -2.689 1.00 2.44 H new ATOM 64 N SER A 4 -1.779 5.504 -3.934 1.00 71.20 N ATOM 65 CA SER A 4 -1.867 6.622 -4.866 1.00 21.11 C ATOM 66 C SER A 4 -1.078 7.822 -4.351 1.00 24.32 C ATOM 67 O SER A 4 0.007 8.125 -4.849 1.00 53.33 O ATOM 68 CB SER A 4 -3.329 7.016 -5.087 1.00 23.41 C ATOM 69 OG SER A 4 -3.437 8.369 -5.494 1.00 25.30 O ATOM 0 H SER A 4 -1.226 5.694 -3.098 1.00 71.20 H new ATOM 0 HA SER A 4 -1.436 6.306 -5.816 1.00 21.11 H new ATOM 0 HB2 SER A 4 -3.773 6.369 -5.844 1.00 23.41 H new ATOM 0 HB3 SER A 4 -3.893 6.864 -4.167 1.00 23.41 H new ATOM 0 HG SER A 4 -4.381 8.595 -5.630 1.00 25.30 H new ATOM 75 N ILE A 5 -1.630 8.500 -3.350 1.00 62.34 N ATOM 76 CA ILE A 5 -0.978 9.665 -2.767 1.00 2.44 C ATOM 77 C ILE A 5 -0.641 9.429 -1.298 1.00 41.03 C ATOM 78 O ILE A 5 0.287 10.032 -0.759 1.00 13.45 O ATOM 79 CB ILE A 5 -1.861 10.922 -2.883 1.00 70.33 C ATOM 80 CG1 ILE A 5 -2.202 11.198 -4.349 1.00 73.51 C ATOM 81 CG2 ILE A 5 -1.161 12.121 -2.262 1.00 63.11 C ATOM 82 CD1 ILE A 5 -3.687 11.326 -4.610 1.00 43.10 C ATOM 0 H ILE A 5 -2.527 8.262 -2.926 1.00 62.34 H new ATOM 0 HA ILE A 5 -0.057 9.824 -3.328 1.00 2.44 H new ATOM 0 HB ILE A 5 -2.790 10.747 -2.340 1.00 70.33 H new ATOM 0 HG12 ILE A 5 -1.706 12.116 -4.662 1.00 73.51 H new ATOM 0 HG13 ILE A 5 -1.801 10.393 -4.965 1.00 73.51 H new ATOM 0 HG21 ILE A 5 -1.798 13.001 -2.352 1.00 63.11 H new ATOM 0 HG22 ILE A 5 -0.964 11.922 -1.209 1.00 63.11 H new ATOM 0 HG23 ILE A 5 -0.219 12.301 -2.780 1.00 63.11 H new ATOM 0 HD11 ILE A 5 -3.855 11.521 -5.669 1.00 43.10 H new ATOM 0 HD12 ILE A 5 -4.187 10.400 -4.328 1.00 43.10 H new ATOM 0 HD13 ILE A 5 -4.090 12.150 -4.021 1.00 43.10 H new ATOM 94 N TYR A 6 -1.399 8.546 -0.658 1.00 12.21 N ATOM 95 CA TYR A 6 -1.182 8.230 0.749 1.00 63.23 C ATOM 96 C TYR A 6 -0.607 6.826 0.909 1.00 61.32 C ATOM 97 O TYR A 6 -0.866 6.147 1.902 1.00 1.41 O ATOM 98 CB TYR A 6 -2.492 8.348 1.528 1.00 14.33 C ATOM 99 CG TYR A 6 -2.298 8.632 3.001 1.00 42.45 C ATOM 100 CD1 TYR A 6 -1.666 9.794 3.426 1.00 5.31 C ATOM 101 CD2 TYR A 6 -2.745 7.739 3.966 1.00 61.21 C ATOM 102 CE1 TYR A 6 -1.485 10.058 4.770 1.00 23.11 C ATOM 103 CE2 TYR A 6 -2.570 7.995 5.312 1.00 62.10 C ATOM 104 CZ TYR A 6 -1.939 9.155 5.709 1.00 10.51 C ATOM 105 OH TYR A 6 -1.761 9.413 7.049 1.00 14.50 O ATOM 0 H TYR A 6 -2.169 8.036 -1.091 1.00 12.21 H new ATOM 0 HA TYR A 6 -0.464 8.946 1.149 1.00 63.23 H new ATOM 0 HB2 TYR A 6 -3.095 9.143 1.090 1.00 14.33 H new ATOM 0 HB3 TYR A 6 -3.056 7.422 1.416 1.00 14.33 H new ATOM 0 HD1 TYR A 6 -1.310 10.503 2.693 1.00 5.31 H new ATOM 0 HD2 TYR A 6 -3.238 6.829 3.659 1.00 61.21 H new ATOM 0 HE1 TYR A 6 -0.991 10.966 5.084 1.00 23.11 H new ATOM 0 HE2 TYR A 6 -2.925 7.291 6.049 1.00 62.10 H new ATOM 0 HH TYR A 6 -2.139 8.678 7.577 1.00 14.50 H new ATOM 115 N GLU A 7 0.175 6.398 -0.077 1.00 64.32 N ATOM 116 CA GLU A 7 0.787 5.074 -0.046 1.00 43.42 C ATOM 117 C GLU A 7 1.988 5.008 -0.985 1.00 44.33 C ATOM 118 O GLU A 7 3.090 4.643 -0.576 1.00 23.41 O ATOM 119 CB GLU A 7 -0.237 4.006 -0.434 1.00 64.50 C ATOM 120 CG GLU A 7 -0.988 3.424 0.752 1.00 71.04 C ATOM 121 CD GLU A 7 -1.396 1.980 0.532 1.00 14.23 C ATOM 122 OE1 GLU A 7 -0.556 1.085 0.757 1.00 21.42 O ATOM 123 OE2 GLU A 7 -2.557 1.746 0.136 1.00 54.43 O ATOM 0 H GLU A 7 0.400 6.948 -0.906 1.00 64.32 H new ATOM 0 HA GLU A 7 1.132 4.884 0.971 1.00 43.42 H new ATOM 0 HB2 GLU A 7 -0.955 4.439 -1.131 1.00 64.50 H new ATOM 0 HB3 GLU A 7 0.273 3.200 -0.961 1.00 64.50 H new ATOM 0 HG2 GLU A 7 -0.361 3.489 1.642 1.00 71.04 H new ATOM 0 HG3 GLU A 7 -1.878 4.024 0.944 1.00 71.04 H new ATOM 130 N ARG A 8 1.766 5.364 -2.246 1.00 43.23 N ATOM 131 CA ARG A 8 2.829 5.344 -3.244 1.00 71.23 C ATOM 132 C ARG A 8 3.787 6.514 -3.042 1.00 51.35 C ATOM 133 O ARG A 8 4.954 6.449 -3.429 1.00 71.20 O ATOM 134 CB ARG A 8 2.235 5.394 -4.653 1.00 63.14 C ATOM 135 CG ARG A 8 3.277 5.303 -5.757 1.00 11.44 C ATOM 136 CD ARG A 8 3.156 6.463 -6.733 1.00 64.10 C ATOM 137 NE ARG A 8 3.870 6.204 -7.981 1.00 11.33 N ATOM 138 CZ ARG A 8 4.059 7.121 -8.923 1.00 53.21 C ATOM 139 NH1 ARG A 8 3.590 8.351 -8.760 1.00 34.40 N ATOM 140 NH2 ARG A 8 4.718 6.809 -10.031 1.00 44.43 N ATOM 0 H ARG A 8 0.860 5.670 -2.601 1.00 43.23 H new ATOM 0 HA ARG A 8 3.388 4.416 -3.125 1.00 71.23 H new ATOM 0 HB2 ARG A 8 1.524 4.576 -4.768 1.00 63.14 H new ATOM 0 HB3 ARG A 8 1.675 6.322 -4.769 1.00 63.14 H new ATOM 0 HG2 ARG A 8 4.275 5.298 -5.318 1.00 11.44 H new ATOM 0 HG3 ARG A 8 3.160 4.361 -6.293 1.00 11.44 H new ATOM 0 HD2 ARG A 8 2.104 6.647 -6.949 1.00 64.10 H new ATOM 0 HD3 ARG A 8 3.550 7.368 -6.271 1.00 64.10 H new ATOM 0 HE ARG A 8 4.244 5.268 -8.137 1.00 11.33 H new ATOM 0 HH11 ARG A 8 3.083 8.595 -7.909 1.00 34.40 H new ATOM 0 HH12 ARG A 8 3.737 9.053 -9.485 1.00 34.40 H new ATOM 0 HH21 ARG A 8 5.080 5.864 -10.160 1.00 44.43 H new ATOM 0 HH22 ARG A 8 4.863 7.514 -10.754 1.00 44.43 H new ATOM 154 N VAL A 9 3.285 7.585 -2.435 1.00 23.11 N ATOM 155 CA VAL A 9 4.096 8.770 -2.181 1.00 61.20 C ATOM 156 C VAL A 9 4.838 8.654 -0.854 1.00 64.15 C ATOM 157 O VAL A 9 5.788 9.393 -0.596 1.00 71.03 O ATOM 158 CB VAL A 9 3.234 10.046 -2.165 1.00 4.43 C ATOM 159 CG1 VAL A 9 4.093 11.266 -1.867 1.00 52.41 C ATOM 160 CG2 VAL A 9 2.501 10.210 -3.487 1.00 53.32 C ATOM 0 H VAL A 9 2.321 7.656 -2.110 1.00 23.11 H new ATOM 0 HA VAL A 9 4.820 8.839 -2.993 1.00 61.20 H new ATOM 0 HB VAL A 9 2.491 9.952 -1.373 1.00 4.43 H new ATOM 0 HG11 VAL A 9 3.467 12.159 -1.860 1.00 52.41 H new ATOM 0 HG12 VAL A 9 4.568 11.148 -0.893 1.00 52.41 H new ATOM 0 HG13 VAL A 9 4.860 11.367 -2.635 1.00 52.41 H new ATOM 0 HG21 VAL A 9 1.897 11.117 -3.458 1.00 53.32 H new ATOM 0 HG22 VAL A 9 3.225 10.283 -4.298 1.00 53.32 H new ATOM 0 HG23 VAL A 9 1.855 9.348 -3.654 1.00 53.32 H new ATOM 170 N ALA A 10 4.399 7.721 -0.016 1.00 62.45 N ATOM 171 CA ALA A 10 5.024 7.506 1.283 1.00 74.20 C ATOM 172 C ALA A 10 5.896 6.255 1.273 1.00 74.11 C ATOM 173 O ALA A 10 6.830 6.130 2.066 1.00 51.51 O ATOM 174 CB ALA A 10 3.962 7.403 2.368 1.00 31.30 C ATOM 0 H ALA A 10 3.613 7.102 -0.214 1.00 62.45 H new ATOM 0 HA ALA A 10 5.665 8.361 1.496 1.00 74.20 H new ATOM 0 HB1 ALA A 10 4.442 7.242 3.333 1.00 31.30 H new ATOM 0 HB2 ALA A 10 3.383 8.326 2.400 1.00 31.30 H new ATOM 0 HB3 ALA A 10 3.298 6.566 2.149 1.00 31.30 H new ATOM 180 N LEU A 11 5.585 5.330 0.371 1.00 12.14 N ATOM 181 CA LEU A 11 6.340 4.087 0.258 1.00 3.25 C ATOM 182 C LEU A 11 7.554 4.268 -0.648 1.00 10.15 C ATOM 183 O LEU A 11 8.528 3.520 -0.555 1.00 53.32 O ATOM 184 CB LEU A 11 5.446 2.971 -0.285 1.00 0.35 C ATOM 185 CG LEU A 11 4.417 2.401 0.692 1.00 21.51 C ATOM 186 CD1 LEU A 11 3.437 1.492 -0.035 1.00 5.51 C ATOM 187 CD2 LEU A 11 5.111 1.647 1.818 1.00 52.23 C ATOM 0 H LEU A 11 4.815 5.417 -0.293 1.00 12.14 H new ATOM 0 HA LEU A 11 6.690 3.812 1.253 1.00 3.25 H new ATOM 0 HB2 LEU A 11 4.917 3.350 -1.159 1.00 0.35 H new ATOM 0 HB3 LEU A 11 6.084 2.156 -0.627 1.00 0.35 H new ATOM 0 HG LEU A 11 3.859 3.230 1.126 1.00 21.51 H new ATOM 0 HD11 LEU A 11 2.712 1.096 0.676 1.00 5.51 H new ATOM 0 HD12 LEU A 11 2.916 2.061 -0.805 1.00 5.51 H new ATOM 0 HD13 LEU A 11 3.980 0.668 -0.497 1.00 5.51 H new ATOM 0 HD21 LEU A 11 4.363 1.248 2.504 1.00 52.23 H new ATOM 0 HD22 LEU A 11 5.695 0.827 1.401 1.00 52.23 H new ATOM 0 HD23 LEU A 11 5.772 2.326 2.357 1.00 52.23 H new ATOM 199 N PHE A 12 7.490 5.267 -1.522 1.00 33.13 N ATOM 200 CA PHE A 12 8.584 5.547 -2.444 1.00 11.40 C ATOM 201 C PHE A 12 9.534 6.589 -1.860 1.00 53.22 C ATOM 202 O PHE A 12 10.713 6.635 -2.209 1.00 33.25 O ATOM 203 CB PHE A 12 8.035 6.036 -3.786 1.00 43.11 C ATOM 204 CG PHE A 12 7.511 4.931 -4.658 1.00 23.22 C ATOM 205 CD1 PHE A 12 6.481 4.115 -4.220 1.00 33.32 C ATOM 206 CD2 PHE A 12 8.049 4.708 -5.915 1.00 52.32 C ATOM 207 CE1 PHE A 12 5.997 3.097 -5.020 1.00 23.54 C ATOM 208 CE2 PHE A 12 7.569 3.692 -6.720 1.00 22.22 C ATOM 209 CZ PHE A 12 6.541 2.886 -6.272 1.00 23.44 C ATOM 0 H PHE A 12 6.692 5.896 -1.611 1.00 33.13 H new ATOM 0 HA PHE A 12 9.139 4.622 -2.602 1.00 11.40 H new ATOM 0 HB2 PHE A 12 7.235 6.753 -3.603 1.00 43.11 H new ATOM 0 HB3 PHE A 12 8.823 6.567 -4.320 1.00 43.11 H new ATOM 0 HD1 PHE A 12 6.051 4.276 -3.242 1.00 33.32 H new ATOM 0 HD2 PHE A 12 8.853 5.335 -6.270 1.00 52.32 H new ATOM 0 HE1 PHE A 12 5.194 2.467 -4.666 1.00 23.54 H new ATOM 0 HE2 PHE A 12 7.997 3.529 -7.698 1.00 22.22 H new ATOM 0 HZ PHE A 12 6.163 2.092 -6.899 1.00 23.44 H new ATOM 219 N GLY A 13 9.010 7.426 -0.969 1.00 52.05 N ATOM 220 CA GLY A 13 9.824 8.457 -0.352 1.00 34.32 C ATOM 221 C GLY A 13 10.508 7.975 0.912 1.00 44.12 C ATOM 222 O GLY A 13 11.382 8.655 1.451 1.00 62.53 O ATOM 0 H GLY A 13 8.037 7.408 -0.664 1.00 52.05 H new ATOM 0 HA2 GLY A 13 10.578 8.795 -1.063 1.00 34.32 H new ATOM 0 HA3 GLY A 13 9.198 9.318 -0.117 1.00 34.32 H new ATOM 226 N VAL A 14 10.110 6.799 1.388 1.00 42.53 N ATOM 227 CA VAL A 14 10.691 6.228 2.596 1.00 22.45 C ATOM 228 C VAL A 14 11.481 4.963 2.281 1.00 24.40 C ATOM 229 O VAL A 14 12.342 4.545 3.057 1.00 33.14 O ATOM 230 CB VAL A 14 9.606 5.896 3.638 1.00 70.51 C ATOM 231 CG1 VAL A 14 10.233 5.309 4.894 1.00 55.51 C ATOM 232 CG2 VAL A 14 8.788 7.135 3.968 1.00 23.04 C ATOM 0 H VAL A 14 9.388 6.224 0.955 1.00 42.53 H new ATOM 0 HA VAL A 14 11.364 6.980 3.009 1.00 22.45 H new ATOM 0 HB VAL A 14 8.935 5.149 3.214 1.00 70.51 H new ATOM 0 HG11 VAL A 14 9.451 5.081 5.618 1.00 55.51 H new ATOM 0 HG12 VAL A 14 10.770 4.395 4.640 1.00 55.51 H new ATOM 0 HG13 VAL A 14 10.928 6.030 5.325 1.00 55.51 H new ATOM 0 HG21 VAL A 14 8.026 6.882 4.706 1.00 23.04 H new ATOM 0 HG22 VAL A 14 9.443 7.906 4.373 1.00 23.04 H new ATOM 0 HG23 VAL A 14 8.307 7.506 3.063 1.00 23.04 H new ATOM 242 N LEU A 15 11.185 4.356 1.137 1.00 53.41 N ATOM 243 CA LEU A 15 11.868 3.138 0.717 1.00 21.20 C ATOM 244 C LEU A 15 12.770 3.405 -0.484 1.00 13.31 C ATOM 245 O LEU A 15 13.717 2.663 -0.739 1.00 4.50 O ATOM 246 CB LEU A 15 10.848 2.051 0.372 1.00 65.03 C ATOM 247 CG LEU A 15 11.203 0.632 0.818 1.00 51.01 C ATOM 248 CD1 LEU A 15 12.499 0.175 0.166 1.00 54.43 C ATOM 249 CD2 LEU A 15 11.313 0.562 2.334 1.00 60.50 C ATOM 0 H LEU A 15 10.476 4.688 0.483 1.00 53.41 H new ATOM 0 HA LEU A 15 12.489 2.796 1.545 1.00 21.20 H new ATOM 0 HB2 LEU A 15 9.892 2.323 0.820 1.00 65.03 H new ATOM 0 HB3 LEU A 15 10.704 2.046 -0.708 1.00 65.03 H new ATOM 0 HG LEU A 15 10.405 -0.039 0.500 1.00 51.01 H new ATOM 0 HD11 LEU A 15 12.735 -0.837 0.496 1.00 54.43 H new ATOM 0 HD12 LEU A 15 12.385 0.186 -0.918 1.00 54.43 H new ATOM 0 HD13 LEU A 15 13.307 0.848 0.452 1.00 54.43 H new ATOM 0 HD21 LEU A 15 11.566 -0.455 2.634 1.00 60.50 H new ATOM 0 HD22 LEU A 15 12.091 1.245 2.674 1.00 60.50 H new ATOM 0 HD23 LEU A 15 10.360 0.846 2.781 1.00 60.50 H new ATOM 261 N GLY A 16 12.468 4.472 -1.218 1.00 5.42 N ATOM 262 CA GLY A 16 13.262 4.820 -2.382 1.00 3.32 C ATOM 263 C GLY A 16 14.012 6.126 -2.203 1.00 72.33 C ATOM 264 O GLY A 16 14.481 6.718 -3.175 1.00 33.31 O ATOM 0 H GLY A 16 11.688 5.101 -1.027 1.00 5.42 H new ATOM 0 HA2 GLY A 16 13.974 4.020 -2.584 1.00 3.32 H new ATOM 0 HA3 GLY A 16 12.611 4.895 -3.253 1.00 3.32 H new ATOM 268 N ALA A 17 14.124 6.576 -0.958 1.00 53.51 N ATOM 269 CA ALA A 17 14.822 7.820 -0.656 1.00 34.13 C ATOM 270 C ALA A 17 16.003 7.574 0.277 1.00 73.31 C ATOM 271 O ALA A 17 17.012 8.274 0.213 1.00 4.32 O ATOM 272 CB ALA A 17 13.862 8.828 -0.040 1.00 71.44 C ATOM 0 H ALA A 17 13.741 6.098 -0.142 1.00 53.51 H new ATOM 0 HA ALA A 17 15.209 8.227 -1.590 1.00 34.13 H new ATOM 0 HB1 ALA A 17 14.397 9.752 0.180 1.00 71.44 H new ATOM 0 HB2 ALA A 17 13.053 9.035 -0.741 1.00 71.44 H new ATOM 0 HB3 ALA A 17 13.448 8.420 0.882 1.00 71.44 H new ATOM 278 N ALA A 18 15.869 6.574 1.143 1.00 52.52 N ATOM 279 CA ALA A 18 16.926 6.236 2.088 1.00 73.54 C ATOM 280 C ALA A 18 17.522 4.867 1.776 1.00 1.03 C ATOM 281 O ALA A 18 18.133 4.234 2.638 1.00 30.15 O ATOM 282 CB ALA A 18 16.391 6.269 3.512 1.00 62.03 C ATOM 0 H ALA A 18 15.039 5.984 1.209 1.00 52.52 H new ATOM 0 HA ALA A 18 17.718 6.979 1.992 1.00 73.54 H new ATOM 0 HB1 ALA A 18 17.191 6.015 4.207 1.00 62.03 H new ATOM 0 HB2 ALA A 18 16.018 7.268 3.738 1.00 62.03 H new ATOM 0 HB3 ALA A 18 15.580 5.548 3.613 1.00 62.03 H new ATOM 288 N LEU A 19 17.341 4.415 0.540 1.00 12.24 N ATOM 289 CA LEU A 19 17.861 3.120 0.115 1.00 12.22 C ATOM 290 C LEU A 19 18.561 3.231 -1.235 1.00 41.44 C ATOM 291 O LEU A 19 19.711 2.817 -1.385 1.00 40.21 O ATOM 292 CB LEU A 19 16.728 2.096 0.032 1.00 32.12 C ATOM 293 CG LEU A 19 16.928 0.807 0.830 1.00 4.12 C ATOM 294 CD1 LEU A 19 16.168 0.870 2.146 1.00 72.13 C ATOM 295 CD2 LEU A 19 16.488 -0.399 0.014 1.00 33.53 C ATOM 0 H LEU A 19 16.838 4.926 -0.185 1.00 12.24 H new ATOM 0 HA LEU A 19 18.589 2.788 0.855 1.00 12.22 H new ATOM 0 HB2 LEU A 19 15.809 2.572 0.374 1.00 32.12 H new ATOM 0 HB3 LEU A 19 16.580 1.832 -1.015 1.00 32.12 H new ATOM 0 HG LEU A 19 17.990 0.701 1.053 1.00 4.12 H new ATOM 0 HD11 LEU A 19 16.322 -0.056 2.700 1.00 72.13 H new ATOM 0 HD12 LEU A 19 16.532 1.711 2.736 1.00 72.13 H new ATOM 0 HD13 LEU A 19 15.104 1.000 1.946 1.00 72.13 H new ATOM 0 HD21 LEU A 19 16.638 -1.307 0.598 1.00 33.53 H new ATOM 0 HD22 LEU A 19 15.433 -0.301 -0.240 1.00 33.53 H new ATOM 0 HD23 LEU A 19 17.078 -0.454 -0.901 1.00 33.53 H new ATOM 307 N ILE A 20 17.861 3.795 -2.214 1.00 61.43 N ATOM 308 CA ILE A 20 18.417 3.963 -3.551 1.00 42.30 C ATOM 309 C ILE A 20 19.789 4.628 -3.496 1.00 75.02 C ATOM 310 O ILE A 20 20.644 4.382 -4.346 1.00 33.14 O ATOM 311 CB ILE A 20 17.487 4.804 -4.446 1.00 22.23 C ATOM 312 CG1 ILE A 20 16.112 4.142 -4.554 1.00 20.43 C ATOM 313 CG2 ILE A 20 18.103 4.987 -5.825 1.00 14.00 C ATOM 314 CD1 ILE A 20 16.143 2.793 -5.238 1.00 32.11 C ATOM 0 H ILE A 20 16.908 4.143 -2.106 1.00 61.43 H new ATOM 0 HA ILE A 20 18.516 2.966 -3.979 1.00 42.30 H new ATOM 0 HB ILE A 20 17.361 5.787 -3.992 1.00 22.23 H new ATOM 0 HG12 ILE A 20 15.695 4.024 -3.554 1.00 20.43 H new ATOM 0 HG13 ILE A 20 15.441 4.803 -5.103 1.00 20.43 H new ATOM 0 HG21 ILE A 20 17.434 5.583 -6.446 1.00 14.00 H new ATOM 0 HG22 ILE A 20 19.062 5.497 -5.730 1.00 14.00 H new ATOM 0 HG23 ILE A 20 18.255 4.012 -6.288 1.00 14.00 H new ATOM 0 HD11 ILE A 20 15.134 2.383 -5.279 1.00 32.11 H new ATOM 0 HD12 ILE A 20 16.530 2.907 -6.251 1.00 32.11 H new ATOM 0 HD13 ILE A 20 16.787 2.116 -4.678 1.00 32.11 H new ATOM 326 N GLY A 21 19.992 5.471 -2.488 1.00 54.44 N ATOM 327 CA GLY A 21 21.262 6.158 -2.340 1.00 33.41 C ATOM 328 C GLY A 21 22.302 5.306 -1.640 1.00 2.22 C ATOM 329 O GLY A 21 23.499 5.446 -1.891 1.00 31.44 O ATOM 0 H GLY A 21 19.300 5.690 -1.772 1.00 54.44 H new ATOM 0 HA2 GLY A 21 21.634 6.445 -3.324 1.00 33.41 H new ATOM 0 HA3 GLY A 21 21.111 7.078 -1.776 1.00 33.41 H new ATOM 333 N ALA A 22 21.846 4.423 -0.758 1.00 72.31 N ATOM 334 CA ALA A 22 22.746 3.546 -0.020 1.00 31.52 C ATOM 335 C ALA A 22 22.515 2.084 -0.390 1.00 52.43 C ATOM 336 O ALA A 22 22.568 1.201 0.466 1.00 13.54 O ATOM 337 CB ALA A 22 22.568 3.747 1.478 1.00 62.31 C ATOM 0 H ALA A 22 20.858 4.296 -0.537 1.00 72.31 H new ATOM 0 HA ALA A 22 23.769 3.805 -0.292 1.00 31.52 H new ATOM 0 HB1 ALA A 22 23.246 3.086 2.017 1.00 62.31 H new ATOM 0 HB2 ALA A 22 22.790 4.783 1.735 1.00 62.31 H new ATOM 0 HB3 ALA A 22 21.540 3.517 1.756 1.00 62.31 H new ATOM 343 N ILE A 23 22.258 1.837 -1.670 1.00 60.02 N ATOM 344 CA ILE A 23 22.019 0.483 -2.153 1.00 23.51 C ATOM 345 C ILE A 23 22.505 0.317 -3.589 1.00 10.11 C ATOM 346 O ILE A 23 23.369 -0.512 -3.871 1.00 24.11 O ATOM 347 CB ILE A 23 20.525 0.115 -2.083 1.00 23.14 C ATOM 348 CG1 ILE A 23 20.062 0.050 -0.626 1.00 14.40 C ATOM 349 CG2 ILE A 23 20.273 -1.211 -2.784 1.00 34.31 C ATOM 350 CD1 ILE A 23 20.719 -1.056 0.169 1.00 1.20 C ATOM 0 H ILE A 23 22.210 2.557 -2.391 1.00 60.02 H new ATOM 0 HA ILE A 23 22.581 -0.187 -1.502 1.00 23.51 H new ATOM 0 HB ILE A 23 19.951 0.888 -2.593 1.00 23.14 H new ATOM 0 HG12 ILE A 23 20.270 1.005 -0.144 1.00 14.40 H new ATOM 0 HG13 ILE A 23 18.981 -0.090 -0.603 1.00 14.40 H new ATOM 0 HG21 ILE A 23 19.213 -1.457 -2.726 1.00 34.31 H new ATOM 0 HG22 ILE A 23 20.571 -1.132 -3.830 1.00 34.31 H new ATOM 0 HG23 ILE A 23 20.855 -1.995 -2.299 1.00 34.31 H new ATOM 0 HD11 ILE A 23 20.343 -1.042 1.192 1.00 1.20 H new ATOM 0 HD12 ILE A 23 20.490 -2.018 -0.288 1.00 1.20 H new ATOM 0 HD13 ILE A 23 21.799 -0.906 0.177 1.00 1.20 H new ATOM 362 N ALA A 24 21.944 1.113 -4.493 1.00 10.51 N ATOM 363 CA ALA A 24 22.323 1.058 -5.899 1.00 55.35 C ATOM 364 C ALA A 24 21.804 2.277 -6.656 1.00 34.52 C ATOM 365 O ALA A 24 20.973 2.170 -7.558 1.00 73.40 O ATOM 366 CB ALA A 24 21.802 -0.222 -6.536 1.00 41.22 C ATOM 0 H ALA A 24 21.225 1.804 -4.277 1.00 10.51 H new ATOM 0 HA ALA A 24 23.411 1.063 -5.957 1.00 55.35 H new ATOM 0 HB1 ALA A 24 22.092 -0.250 -7.586 1.00 41.22 H new ATOM 0 HB2 ALA A 24 22.225 -1.084 -6.020 1.00 41.22 H new ATOM 0 HB3 ALA A 24 20.715 -0.250 -6.459 1.00 41.22 H new ATOM 372 N PRO A 25 22.303 3.464 -6.281 1.00 61.41 N ATOM 373 CA PRO A 25 21.904 4.725 -6.912 1.00 15.23 C ATOM 374 C PRO A 25 22.421 4.848 -8.341 1.00 10.32 C ATOM 375 O PRO A 25 23.536 5.318 -8.570 1.00 53.04 O ATOM 376 CB PRO A 25 22.546 5.788 -6.017 1.00 0.11 C ATOM 377 CG PRO A 25 23.709 5.101 -5.388 1.00 13.22 C ATOM 378 CD PRO A 25 23.297 3.666 -5.213 1.00 72.43 C ATOM 0 HA PRO A 25 20.821 4.815 -6.994 1.00 15.23 H new ATOM 0 HB2 PRO A 25 22.864 6.654 -6.597 1.00 0.11 H new ATOM 0 HB3 PRO A 25 21.845 6.148 -5.265 1.00 0.11 H new ATOM 0 HG2 PRO A 25 24.595 5.179 -6.018 1.00 13.22 H new ATOM 0 HG3 PRO A 25 23.959 5.555 -4.429 1.00 13.22 H new ATOM 0 HD2 PRO A 25 24.144 2.989 -5.319 1.00 72.43 H new ATOM 0 HD3 PRO A 25 22.869 3.488 -4.227 1.00 72.43 H new ATOM 386 N LYS A 26 21.605 4.424 -9.299 1.00 75.03 N ATOM 387 CA LYS A 26 21.978 4.488 -10.707 1.00 43.02 C ATOM 388 C LYS A 26 23.225 3.652 -10.978 1.00 30.12 C ATOM 389 O LYS A 26 24.003 3.954 -11.883 1.00 25.24 O ATOM 390 CB LYS A 26 22.224 5.939 -11.125 1.00 40.54 C ATOM 391 CG LYS A 26 21.121 6.891 -10.696 1.00 1.32 C ATOM 392 CD LYS A 26 19.799 6.549 -11.361 1.00 35.31 C ATOM 393 CE LYS A 26 18.650 6.575 -10.364 1.00 50.52 C ATOM 394 NZ LYS A 26 17.951 7.890 -10.359 1.00 12.33 N ATOM 0 H LYS A 26 20.679 4.032 -9.126 1.00 75.03 H new ATOM 0 HA LYS A 26 21.154 4.082 -11.294 1.00 43.02 H new ATOM 0 HB2 LYS A 26 23.169 6.276 -10.699 1.00 40.54 H new ATOM 0 HB3 LYS A 26 22.329 5.983 -12.209 1.00 40.54 H new ATOM 0 HG2 LYS A 26 21.005 6.851 -9.613 1.00 1.32 H new ATOM 0 HG3 LYS A 26 21.403 7.913 -10.949 1.00 1.32 H new ATOM 0 HD2 LYS A 26 19.601 7.258 -12.165 1.00 35.31 H new ATOM 0 HD3 LYS A 26 19.865 5.561 -11.817 1.00 35.31 H new ATOM 0 HE2 LYS A 26 17.939 5.786 -10.609 1.00 50.52 H new ATOM 0 HE3 LYS A 26 19.031 6.362 -9.365 1.00 50.52 H new ATOM 0 HZ1 LYS A 26 17.175 7.868 -9.667 1.00 12.33 H new ATOM 0 HZ2 LYS A 26 18.624 8.640 -10.101 1.00 12.33 H new ATOM 0 HZ3 LYS A 26 17.566 8.082 -11.306 1.00 12.33 H new ATOM 408 N LYS A 27 23.408 2.599 -10.189 1.00 21.42 N ATOM 409 CA LYS A 27 24.558 1.716 -10.344 1.00 45.33 C ATOM 410 C LYS A 27 24.139 0.374 -10.934 1.00 73.24 C ATOM 411 O LYS A 27 23.009 -0.075 -10.739 1.00 21.33 O ATOM 412 CB LYS A 27 25.247 1.499 -8.995 1.00 11.41 C ATOM 413 CG LYS A 27 26.676 2.012 -8.952 1.00 11.43 C ATOM 414 CD LYS A 27 27.149 2.226 -7.524 1.00 31.25 C ATOM 415 CE LYS A 27 27.498 0.908 -6.849 1.00 62.13 C ATOM 416 NZ LYS A 27 28.385 1.106 -5.669 1.00 52.44 N ATOM 0 H LYS A 27 22.774 2.336 -9.435 1.00 21.42 H new ATOM 0 HA LYS A 27 25.258 2.192 -11.030 1.00 45.33 H new ATOM 0 HB2 LYS A 27 24.668 1.996 -8.217 1.00 11.41 H new ATOM 0 HB3 LYS A 27 25.245 0.434 -8.763 1.00 11.41 H new ATOM 0 HG2 LYS A 27 27.334 1.301 -9.451 1.00 11.43 H new ATOM 0 HG3 LYS A 27 26.744 2.950 -9.503 1.00 11.43 H new ATOM 0 HD2 LYS A 27 28.022 2.879 -7.523 1.00 31.25 H new ATOM 0 HD3 LYS A 27 26.371 2.733 -6.954 1.00 31.25 H new ATOM 0 HE2 LYS A 27 26.582 0.407 -6.535 1.00 62.13 H new ATOM 0 HE3 LYS A 27 27.990 0.252 -7.567 1.00 62.13 H new ATOM 0 HZ1 LYS A 27 28.599 0.184 -5.237 1.00 52.44 H new ATOM 0 HZ2 LYS A 27 29.270 1.561 -5.972 1.00 52.44 H new ATOM 0 HZ3 LYS A 27 27.906 1.711 -4.972 1.00 52.44 H new TER 430 LYS A 27