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+ 136:sc= -0.112 (180deg=-0.216) 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 -6.694 2.113 3.187 1.00 62.00 N ATOM 2 CA LYS A 1 -5.414 1.936 2.511 1.00 72.31 C ATOM 3 C LYS A 1 -5.411 2.641 1.158 1.00 32.23 C ATOM 4 O LYS A 1 -4.891 2.116 0.174 1.00 63.32 O ATOM 5 CB LYS A 1 -5.116 0.447 2.322 1.00 24.44 C ATOM 6 CG LYS A 1 -4.919 -0.304 3.628 1.00 74.41 C ATOM 7 CD LYS A 1 -5.865 -1.489 3.737 1.00 24.13 C ATOM 8 CE LYS A 1 -6.107 -1.877 5.188 1.00 44.00 C ATOM 9 NZ LYS A 1 -6.266 -3.349 5.349 1.00 13.33 N ATOM 0 H1 LYS A 1 -6.998 1.207 3.597 1.00 62.00 H new ATOM 0 H2 LYS A 1 -6.592 2.819 3.944 1.00 62.00 H new ATOM 0 H3 LYS A 1 -7.406 2.440 2.503 1.00 62.00 H new ATOM 0 HA LYS A 1 -4.638 2.380 3.134 1.00 72.31 H new ATOM 0 HB2 LYS A 1 -5.936 -0.012 1.769 1.00 24.44 H new ATOM 0 HB3 LYS A 1 -4.219 0.339 1.712 1.00 24.44 H new ATOM 0 HG2 LYS A 1 -3.888 -0.652 3.697 1.00 74.41 H new ATOM 0 HG3 LYS A 1 -5.084 0.373 4.467 1.00 74.41 H new ATOM 0 HD2 LYS A 1 -6.815 -1.243 3.262 1.00 24.13 H new ATOM 0 HD3 LYS A 1 -5.449 -2.339 3.196 1.00 24.13 H new ATOM 0 HE2 LYS A 1 -5.273 -1.533 5.800 1.00 44.00 H new ATOM 0 HE3 LYS A 1 -7.001 -1.373 5.555 1.00 44.00 H new ATOM 0 HZ1 LYS A 1 -6.429 -3.573 6.351 1.00 13.33 H new ATOM 0 HZ2 LYS A 1 -7.077 -3.674 4.785 1.00 13.33 H new ATOM 0 HZ3 LYS A 1 -5.403 -3.829 5.023 1.00 13.33 H new ATOM 23 N LYS A 2 -5.994 3.834 1.117 1.00 73.01 N ATOM 24 CA LYS A 2 -6.057 4.613 -0.114 1.00 1.32 C ATOM 25 C LYS A 2 -4.657 4.909 -0.642 1.00 61.35 C ATOM 26 O LYS A 2 -3.678 4.860 0.103 1.00 24.20 O ATOM 27 CB LYS A 2 -6.810 5.924 0.126 1.00 71.32 C ATOM 28 CG LYS A 2 -8.005 6.115 -0.792 1.00 41.13 C ATOM 29 CD LYS A 2 -9.106 6.914 -0.115 1.00 40.04 C ATOM 30 CE LYS A 2 -10.231 6.013 0.369 1.00 32.33 C ATOM 31 NZ LYS A 2 -11.283 5.832 -0.669 1.00 32.40 N ATOM 0 H LYS A 2 -6.430 4.283 1.923 1.00 73.01 H new ATOM 0 HA LYS A 2 -6.592 4.025 -0.860 1.00 1.32 H new ATOM 0 HB2 LYS A 2 -7.149 5.954 1.161 1.00 71.32 H new ATOM 0 HB3 LYS A 2 -6.122 6.759 -0.009 1.00 71.32 H new ATOM 0 HG2 LYS A 2 -7.689 6.627 -1.701 1.00 41.13 H new ATOM 0 HG3 LYS A 2 -8.393 5.142 -1.093 1.00 41.13 H new ATOM 0 HD2 LYS A 2 -8.691 7.465 0.729 1.00 40.04 H new ATOM 0 HD3 LYS A 2 -9.503 7.651 -0.812 1.00 40.04 H new ATOM 0 HE2 LYS A 2 -9.824 5.041 0.646 1.00 32.33 H new ATOM 0 HE3 LYS A 2 -10.677 6.440 1.267 1.00 32.33 H new ATOM 0 HZ1 LYS A 2 -12.032 5.212 -0.300 1.00 32.40 H new ATOM 0 HZ2 LYS A 2 -11.690 6.757 -0.916 1.00 32.40 H new ATOM 0 HZ3 LYS A 2 -10.863 5.401 -1.517 1.00 32.40 H new ATOM 45 N LEU A 3 -4.569 5.216 -1.932 1.00 12.53 N ATOM 46 CA LEU A 3 -3.289 5.522 -2.560 1.00 65.21 C ATOM 47 C LEU A 3 -3.348 6.855 -3.298 1.00 53.23 C ATOM 48 O LEU A 3 -4.329 7.592 -3.191 1.00 63.15 O ATOM 49 CB LEU A 3 -2.895 4.406 -3.530 1.00 10.12 C ATOM 50 CG LEU A 3 -3.698 4.332 -4.829 1.00 43.22 C ATOM 51 CD1 LEU A 3 -2.820 4.685 -6.020 1.00 24.42 C ATOM 52 CD2 LEU A 3 -4.305 2.948 -5.003 1.00 63.41 C ATOM 0 H LEU A 3 -5.369 5.259 -2.563 1.00 12.53 H new ATOM 0 HA LEU A 3 -2.536 5.596 -1.775 1.00 65.21 H new ATOM 0 HB2 LEU A 3 -1.842 4.527 -3.784 1.00 10.12 H new ATOM 0 HB3 LEU A 3 -2.990 3.451 -3.012 1.00 10.12 H new ATOM 0 HG LEU A 3 -4.509 5.058 -4.774 1.00 43.22 H new ATOM 0 HD11 LEU A 3 -3.408 4.627 -6.936 1.00 24.42 H new ATOM 0 HD12 LEU A 3 -2.434 5.697 -5.900 1.00 24.42 H new ATOM 0 HD13 LEU A 3 -1.987 3.984 -6.079 1.00 24.42 H new ATOM 0 HD21 LEU A 3 -4.873 2.914 -5.933 1.00 63.41 H new ATOM 0 HD22 LEU A 3 -3.510 2.203 -5.036 1.00 63.41 H new ATOM 0 HD23 LEU A 3 -4.968 2.734 -4.165 1.00 63.41 H new ATOM 64 N SER A 4 -2.294 7.158 -4.049 1.00 1.01 N ATOM 65 CA SER A 4 -2.226 8.403 -4.804 1.00 43.52 C ATOM 66 C SER A 4 -2.222 9.608 -3.867 1.00 61.52 C ATOM 67 O SER A 4 -3.276 10.070 -3.429 1.00 43.03 O ATOM 68 CB SER A 4 -3.405 8.502 -5.774 1.00 64.43 C ATOM 69 OG SER A 4 -2.963 8.454 -7.120 1.00 50.10 O ATOM 0 H SER A 4 -1.475 6.558 -4.151 1.00 1.01 H new ATOM 0 HA SER A 4 -1.296 8.403 -5.372 1.00 43.52 H new ATOM 0 HB2 SER A 4 -4.103 7.686 -5.588 1.00 64.43 H new ATOM 0 HB3 SER A 4 -3.947 9.431 -5.599 1.00 64.43 H new ATOM 0 HG SER A 4 -3.735 8.517 -7.720 1.00 50.10 H new ATOM 75 N ILE A 5 -1.030 10.110 -3.564 1.00 64.34 N ATOM 76 CA ILE A 5 -0.888 11.260 -2.681 1.00 1.23 C ATOM 77 C ILE A 5 -1.345 10.925 -1.265 1.00 11.51 C ATOM 78 O ILE A 5 -1.520 11.815 -0.431 1.00 70.43 O ATOM 79 CB ILE A 5 -1.692 12.468 -3.196 1.00 14.23 C ATOM 80 CG1 ILE A 5 -1.544 12.598 -4.713 1.00 74.31 C ATOM 81 CG2 ILE A 5 -1.236 13.743 -2.503 1.00 5.22 C ATOM 82 CD1 ILE A 5 -2.349 13.734 -5.304 1.00 34.01 C ATOM 0 H ILE A 5 -0.148 9.738 -3.917 1.00 64.34 H new ATOM 0 HA ILE A 5 0.171 11.519 -2.667 1.00 1.23 H new ATOM 0 HB ILE A 5 -2.745 12.309 -2.965 1.00 14.23 H new ATOM 0 HG12 ILE A 5 -0.492 12.745 -4.956 1.00 74.31 H new ATOM 0 HG13 ILE A 5 -1.852 11.663 -5.181 1.00 74.31 H new ATOM 0 HG21 ILE A 5 -1.814 14.588 -2.878 1.00 5.22 H new ATOM 0 HG22 ILE A 5 -1.389 13.647 -1.428 1.00 5.22 H new ATOM 0 HG23 ILE A 5 -0.178 13.909 -2.706 1.00 5.22 H new ATOM 0 HD11 ILE A 5 -2.196 13.766 -6.383 1.00 34.01 H new ATOM 0 HD12 ILE A 5 -3.407 13.579 -5.092 1.00 34.01 H new ATOM 0 HD13 ILE A 5 -2.025 14.677 -4.863 1.00 34.01 H new ATOM 94 N TYR A 6 -1.535 9.638 -1.000 1.00 32.14 N ATOM 95 CA TYR A 6 -1.973 9.185 0.316 1.00 65.05 C ATOM 96 C TYR A 6 -1.324 7.852 0.676 1.00 31.11 C ATOM 97 O TYR A 6 -1.801 7.136 1.556 1.00 60.23 O ATOM 98 CB TYR A 6 -3.496 9.050 0.351 1.00 2.01 C ATOM 99 CG TYR A 6 -4.060 8.923 1.748 1.00 21.21 C ATOM 100 CD1 TYR A 6 -3.949 9.964 2.661 1.00 25.03 C ATOM 101 CD2 TYR A 6 -4.705 7.761 2.155 1.00 55.45 C ATOM 102 CE1 TYR A 6 -4.462 9.852 3.939 1.00 62.42 C ATOM 103 CE2 TYR A 6 -5.223 7.641 3.430 1.00 72.33 C ATOM 104 CZ TYR A 6 -5.098 8.688 4.318 1.00 14.32 C ATOM 105 OH TYR A 6 -5.612 8.573 5.589 1.00 34.05 O ATOM 0 H TYR A 6 -1.393 8.889 -1.678 1.00 32.14 H new ATOM 0 HA TYR A 6 -1.664 9.929 1.050 1.00 65.05 H new ATOM 0 HB2 TYR A 6 -3.941 9.919 -0.134 1.00 2.01 H new ATOM 0 HB3 TYR A 6 -3.788 8.176 -0.231 1.00 2.01 H new ATOM 0 HD1 TYR A 6 -3.453 10.877 2.367 1.00 25.03 H new ATOM 0 HD2 TYR A 6 -4.803 6.938 1.463 1.00 55.45 H new ATOM 0 HE1 TYR A 6 -4.366 10.671 4.637 1.00 62.42 H new ATOM 0 HE2 TYR A 6 -5.723 6.732 3.729 1.00 72.33 H new ATOM 0 HH TYR A 6 -6.028 7.692 5.695 1.00 34.05 H new ATOM 115 N GLU A 7 -0.233 7.527 -0.011 1.00 11.05 N ATOM 116 CA GLU A 7 0.481 6.280 0.237 1.00 43.11 C ATOM 117 C GLU A 7 1.681 6.146 -0.696 1.00 44.31 C ATOM 118 O GLU A 7 2.708 5.577 -0.326 1.00 62.20 O ATOM 119 CB GLU A 7 -0.456 5.085 0.055 1.00 71.44 C ATOM 120 CG GLU A 7 -0.486 4.147 1.250 1.00 64.44 C ATOM 121 CD GLU A 7 0.430 2.951 1.075 1.00 25.24 C ATOM 122 OE1 GLU A 7 0.241 2.197 0.098 1.00 62.21 O ATOM 123 OE2 GLU A 7 1.336 2.769 1.916 1.00 72.22 O ATOM 0 H GLU A 7 0.175 8.109 -0.743 1.00 11.05 H new ATOM 0 HA GLU A 7 0.842 6.296 1.265 1.00 43.11 H new ATOM 0 HB2 GLU A 7 -1.465 5.451 -0.134 1.00 71.44 H new ATOM 0 HB3 GLU A 7 -0.149 4.525 -0.828 1.00 71.44 H new ATOM 0 HG2 GLU A 7 -0.194 4.696 2.145 1.00 64.44 H new ATOM 0 HG3 GLU A 7 -1.507 3.798 1.408 1.00 64.44 H new ATOM 130 N ARG A 8 1.543 6.675 -1.908 1.00 23.33 N ATOM 131 CA ARG A 8 2.615 6.613 -2.895 1.00 15.23 C ATOM 132 C ARG A 8 3.731 7.594 -2.548 1.00 33.15 C ATOM 133 O ARG A 8 4.837 7.505 -3.079 1.00 44.04 O ATOM 134 CB ARG A 8 2.069 6.919 -4.291 1.00 33.52 C ATOM 135 CG ARG A 8 1.154 5.835 -4.838 1.00 23.43 C ATOM 136 CD ARG A 8 0.603 6.208 -6.205 1.00 44.10 C ATOM 137 NE ARG A 8 0.419 5.038 -7.059 1.00 71.11 N ATOM 138 CZ ARG A 8 0.067 5.110 -8.338 1.00 32.41 C ATOM 139 NH1 ARG A 8 -0.137 6.289 -8.908 1.00 14.34 N ATOM 140 NH2 ARG A 8 -0.081 4.000 -9.050 1.00 33.32 N ATOM 0 H ARG A 8 0.700 7.151 -2.230 1.00 23.33 H new ATOM 0 HA ARG A 8 3.026 5.604 -2.885 1.00 15.23 H new ATOM 0 HB2 ARG A 8 1.523 7.862 -4.260 1.00 33.52 H new ATOM 0 HB3 ARG A 8 2.905 7.057 -4.977 1.00 33.52 H new ATOM 0 HG2 ARG A 8 1.703 4.896 -4.910 1.00 23.43 H new ATOM 0 HG3 ARG A 8 0.329 5.670 -4.145 1.00 23.43 H new ATOM 0 HD2 ARG A 8 -0.351 6.722 -6.084 1.00 44.10 H new ATOM 0 HD3 ARG A 8 1.283 6.908 -6.691 1.00 44.10 H new ATOM 0 HE ARG A 8 0.569 4.115 -6.651 1.00 71.11 H new ATOM 0 HH11 ARG A 8 -0.024 7.145 -8.364 1.00 14.34 H new ATOM 0 HH12 ARG A 8 -0.407 6.341 -9.890 1.00 14.34 H new ATOM 0 HH21 ARG A 8 0.076 3.091 -8.615 1.00 33.32 H new ATOM 0 HH22 ARG A 8 -0.351 4.056 -10.032 1.00 33.32 H new ATOM 154 N VAL A 9 3.432 8.530 -1.652 1.00 31.20 N ATOM 155 CA VAL A 9 4.410 9.527 -1.233 1.00 54.01 C ATOM 156 C VAL A 9 5.011 9.172 0.122 1.00 61.41 C ATOM 157 O VAL A 9 5.994 9.773 0.553 1.00 42.30 O ATOM 158 CB VAL A 9 3.780 10.930 -1.151 1.00 11.32 C ATOM 159 CG1 VAL A 9 4.828 11.964 -0.768 1.00 12.32 C ATOM 160 CG2 VAL A 9 3.117 11.295 -2.471 1.00 21.43 C ATOM 0 H VAL A 9 2.521 8.618 -1.203 1.00 31.20 H new ATOM 0 HA VAL A 9 5.198 9.534 -1.986 1.00 54.01 H new ATOM 0 HB VAL A 9 3.013 10.920 -0.376 1.00 11.32 H new ATOM 0 HG11 VAL A 9 4.365 12.949 -0.715 1.00 12.32 H new ATOM 0 HG12 VAL A 9 5.252 11.710 0.203 1.00 12.32 H new ATOM 0 HG13 VAL A 9 5.619 11.975 -1.518 1.00 12.32 H new ATOM 0 HG21 VAL A 9 2.677 12.289 -2.395 1.00 21.43 H new ATOM 0 HG22 VAL A 9 3.862 11.288 -3.267 1.00 21.43 H new ATOM 0 HG23 VAL A 9 2.336 10.570 -2.699 1.00 21.43 H new ATOM 170 N ALA A 10 4.414 8.190 0.789 1.00 71.50 N ATOM 171 CA ALA A 10 4.892 7.752 2.094 1.00 22.34 C ATOM 172 C ALA A 10 5.693 6.459 1.980 1.00 30.15 C ATOM 173 O ALA A 10 6.589 6.199 2.784 1.00 23.23 O ATOM 174 CB ALA A 10 3.723 7.568 3.050 1.00 31.15 C ATOM 0 H ALA A 10 3.598 7.683 0.447 1.00 71.50 H new ATOM 0 HA ALA A 10 5.552 8.524 2.489 1.00 22.34 H new ATOM 0 HB1 ALA A 10 4.095 7.241 4.021 1.00 31.15 H new ATOM 0 HB2 ALA A 10 3.194 8.514 3.164 1.00 31.15 H new ATOM 0 HB3 ALA A 10 3.041 6.817 2.651 1.00 31.15 H new ATOM 180 N LEU A 11 5.364 5.651 0.978 1.00 2.42 N ATOM 181 CA LEU A 11 6.053 4.384 0.759 1.00 11.13 C ATOM 182 C LEU A 11 7.308 4.585 -0.083 1.00 43.13 C ATOM 183 O LEU A 11 8.283 3.845 0.050 1.00 4.45 O ATOM 184 CB LEU A 11 5.119 3.385 0.073 1.00 10.54 C ATOM 185 CG LEU A 11 4.978 3.530 -1.442 1.00 52.32 C ATOM 186 CD1 LEU A 11 6.021 2.687 -2.159 1.00 3.35 C ATOM 187 CD2 LEU A 11 3.576 3.139 -1.887 1.00 62.11 C ATOM 0 H LEU A 11 4.624 5.851 0.304 1.00 2.42 H new ATOM 0 HA LEU A 11 6.349 3.987 1.730 1.00 11.13 H new ATOM 0 HB2 LEU A 11 5.474 2.378 0.290 1.00 10.54 H new ATOM 0 HB3 LEU A 11 4.129 3.477 0.520 1.00 10.54 H new ATOM 0 HG LEU A 11 5.143 4.575 -1.704 1.00 52.32 H new ATOM 0 HD11 LEU A 11 5.905 2.803 -3.237 1.00 3.35 H new ATOM 0 HD12 LEU A 11 7.018 3.014 -1.864 1.00 3.35 H new ATOM 0 HD13 LEU A 11 5.889 1.639 -1.891 1.00 3.35 H new ATOM 0 HD21 LEU A 11 3.494 3.248 -2.968 1.00 62.11 H new ATOM 0 HD22 LEU A 11 3.383 2.102 -1.611 1.00 62.11 H new ATOM 0 HD23 LEU A 11 2.846 3.786 -1.400 1.00 62.11 H new ATOM 199 N PHE A 12 7.278 5.592 -0.950 1.00 61.11 N ATOM 200 CA PHE A 12 8.414 5.891 -1.814 1.00 1.41 C ATOM 201 C PHE A 12 9.491 6.657 -1.051 1.00 13.54 C ATOM 202 O PHE A 12 10.681 6.522 -1.331 1.00 11.32 O ATOM 203 CB PHE A 12 7.959 6.703 -3.028 1.00 55.32 C ATOM 204 CG PHE A 12 7.584 5.855 -4.210 1.00 13.41 C ATOM 205 CD1 PHE A 12 6.341 5.246 -4.276 1.00 11.31 C ATOM 206 CD2 PHE A 12 8.474 5.668 -5.255 1.00 31.31 C ATOM 207 CE1 PHE A 12 5.994 4.465 -5.362 1.00 30.12 C ATOM 208 CE2 PHE A 12 8.132 4.888 -6.344 1.00 23.33 C ATOM 209 CZ PHE A 12 6.890 4.286 -6.398 1.00 2.45 C ATOM 0 H PHE A 12 6.479 6.215 -1.073 1.00 61.11 H new ATOM 0 HA PHE A 12 8.837 4.946 -2.155 1.00 1.41 H new ATOM 0 HB2 PHE A 12 7.104 7.316 -2.745 1.00 55.32 H new ATOM 0 HB3 PHE A 12 8.758 7.385 -3.319 1.00 55.32 H new ATOM 0 HD1 PHE A 12 5.636 5.383 -3.470 1.00 11.31 H new ATOM 0 HD2 PHE A 12 9.446 6.137 -5.219 1.00 31.31 H new ATOM 0 HE1 PHE A 12 5.023 3.995 -5.401 1.00 30.12 H new ATOM 0 HE2 PHE A 12 8.835 4.749 -7.152 1.00 23.33 H new ATOM 0 HZ PHE A 12 6.620 3.677 -7.248 1.00 2.45 H new ATOM 219 N GLY A 13 9.062 7.464 -0.084 1.00 22.52 N ATOM 220 CA GLY A 13 10.001 8.240 0.705 1.00 52.21 C ATOM 221 C GLY A 13 10.581 7.449 1.860 1.00 12.04 C ATOM 222 O GLY A 13 11.522 7.895 2.517 1.00 30.31 O ATOM 0 H GLY A 13 8.082 7.594 0.166 1.00 22.52 H new ATOM 0 HA2 GLY A 13 10.811 8.586 0.063 1.00 52.21 H new ATOM 0 HA3 GLY A 13 9.499 9.127 1.092 1.00 52.21 H new ATOM 226 N VAL A 14 10.017 6.272 2.111 1.00 24.54 N ATOM 227 CA VAL A 14 10.484 5.416 3.196 1.00 0.43 C ATOM 228 C VAL A 14 11.123 4.142 2.656 1.00 40.23 C ATOM 229 O VAL A 14 11.976 3.537 3.307 1.00 14.33 O ATOM 230 CB VAL A 14 9.333 5.037 4.147 1.00 51.13 C ATOM 231 CG1 VAL A 14 9.826 4.095 5.234 1.00 25.11 C ATOM 232 CG2 VAL A 14 8.710 6.285 4.754 1.00 43.44 C ATOM 0 H VAL A 14 9.236 5.889 1.578 1.00 24.54 H new ATOM 0 HA VAL A 14 11.230 5.986 3.749 1.00 0.43 H new ATOM 0 HB VAL A 14 8.566 4.519 3.571 1.00 51.13 H new ATOM 0 HG11 VAL A 14 8.999 3.839 5.896 1.00 25.11 H new ATOM 0 HG12 VAL A 14 10.220 3.187 4.777 1.00 25.11 H new ATOM 0 HG13 VAL A 14 10.613 4.583 5.809 1.00 25.11 H new ATOM 0 HG21 VAL A 14 7.899 5.998 5.423 1.00 43.44 H new ATOM 0 HG22 VAL A 14 9.467 6.833 5.315 1.00 43.44 H new ATOM 0 HG23 VAL A 14 8.318 6.919 3.959 1.00 43.44 H new ATOM 242 N LEU A 15 10.706 3.739 1.460 1.00 3.34 N ATOM 243 CA LEU A 15 11.238 2.536 0.830 1.00 24.03 C ATOM 244 C LEU A 15 12.096 2.889 -0.380 1.00 45.23 C ATOM 245 O LEU A 15 12.984 2.130 -0.768 1.00 1.55 O ATOM 246 CB LEU A 15 10.096 1.610 0.408 1.00 43.34 C ATOM 247 CG LEU A 15 10.477 0.153 0.142 1.00 53.33 C ATOM 248 CD1 LEU A 15 10.513 -0.635 1.442 1.00 51.31 C ATOM 249 CD2 LEU A 15 9.504 -0.481 -0.842 1.00 12.04 C ATOM 0 H LEU A 15 10.001 4.228 0.908 1.00 3.34 H new ATOM 0 HA LEU A 15 11.865 2.021 1.558 1.00 24.03 H new ATOM 0 HB2 LEU A 15 9.333 1.629 1.186 1.00 43.34 H new ATOM 0 HB3 LEU A 15 9.640 2.016 -0.495 1.00 43.34 H new ATOM 0 HG LEU A 15 11.474 0.132 -0.299 1.00 53.33 H new ATOM 0 HD11 LEU A 15 10.786 -1.669 1.233 1.00 51.31 H new ATOM 0 HD12 LEU A 15 11.249 -0.194 2.114 1.00 51.31 H new ATOM 0 HD13 LEU A 15 9.530 -0.607 1.912 1.00 51.31 H new ATOM 0 HD21 LEU A 15 9.790 -1.518 -1.020 1.00 12.04 H new ATOM 0 HD22 LEU A 15 8.496 -0.449 -0.429 1.00 12.04 H new ATOM 0 HD23 LEU A 15 9.528 0.069 -1.783 1.00 12.04 H new ATOM 261 N GLY A 16 11.826 4.048 -0.973 1.00 41.32 N ATOM 262 CA GLY A 16 12.583 4.483 -2.132 1.00 44.03 C ATOM 263 C GLY A 16 13.676 5.471 -1.774 1.00 52.00 C ATOM 264 O GLY A 16 14.587 5.713 -2.565 1.00 21.31 O ATOM 0 H GLY A 16 11.096 4.694 -0.671 1.00 41.32 H new ATOM 0 HA2 GLY A 16 13.028 3.615 -2.618 1.00 44.03 H new ATOM 0 HA3 GLY A 16 11.906 4.941 -2.853 1.00 44.03 H new ATOM 268 N ALA A 17 13.584 6.045 -0.579 1.00 34.01 N ATOM 269 CA ALA A 17 14.572 7.012 -0.118 1.00 31.03 C ATOM 270 C ALA A 17 15.842 6.315 0.357 1.00 22.32 C ATOM 271 O ALA A 17 16.951 6.788 0.111 1.00 52.53 O ATOM 272 CB ALA A 17 13.991 7.870 0.996 1.00 13.22 C ATOM 0 H ALA A 17 12.835 5.857 0.087 1.00 34.01 H new ATOM 0 HA ALA A 17 14.834 7.655 -0.958 1.00 31.03 H new ATOM 0 HB1 ALA A 17 14.740 8.588 1.331 1.00 13.22 H new ATOM 0 HB2 ALA A 17 13.116 8.404 0.625 1.00 13.22 H new ATOM 0 HB3 ALA A 17 13.700 7.233 1.831 1.00 13.22 H new ATOM 278 N ALA A 18 15.673 5.187 1.040 1.00 12.21 N ATOM 279 CA ALA A 18 16.806 4.424 1.548 1.00 0.34 C ATOM 280 C ALA A 18 17.232 3.347 0.556 1.00 0.43 C ATOM 281 O ALA A 18 17.943 2.407 0.913 1.00 63.14 O ATOM 282 CB ALA A 18 16.462 3.800 2.893 1.00 72.05 C ATOM 0 H ALA A 18 14.762 4.782 1.254 1.00 12.21 H new ATOM 0 HA ALA A 18 17.643 5.109 1.681 1.00 0.34 H new ATOM 0 HB1 ALA A 18 17.317 3.233 3.260 1.00 72.05 H new ATOM 0 HB2 ALA A 18 16.214 4.586 3.606 1.00 72.05 H new ATOM 0 HB3 ALA A 18 15.608 3.133 2.777 1.00 72.05 H new ATOM 288 N LEU A 19 16.793 3.490 -0.689 1.00 74.12 N ATOM 289 CA LEU A 19 17.128 2.528 -1.734 1.00 1.34 C ATOM 290 C LEU A 19 17.961 3.184 -2.830 1.00 61.04 C ATOM 291 O LEU A 19 18.623 2.501 -3.612 1.00 41.15 O ATOM 292 CB LEU A 19 15.854 1.931 -2.333 1.00 53.52 C ATOM 293 CG LEU A 19 16.003 0.565 -3.002 1.00 71.34 C ATOM 294 CD1 LEU A 19 14.953 -0.403 -2.479 1.00 62.31 C ATOM 295 CD2 LEU A 19 15.902 0.698 -4.515 1.00 33.51 C ATOM 0 H LEU A 19 16.204 4.263 -1.000 1.00 74.12 H new ATOM 0 HA LEU A 19 17.718 1.730 -1.284 1.00 1.34 H new ATOM 0 HB2 LEU A 19 15.110 1.846 -1.541 1.00 53.52 H new ATOM 0 HB3 LEU A 19 15.459 2.632 -3.068 1.00 53.52 H new ATOM 0 HG LEU A 19 16.988 0.168 -2.757 1.00 71.34 H new ATOM 0 HD11 LEU A 19 15.075 -1.370 -2.967 1.00 62.31 H new ATOM 0 HD12 LEU A 19 15.072 -0.522 -1.402 1.00 62.31 H new ATOM 0 HD13 LEU A 19 13.958 -0.011 -2.693 1.00 62.31 H new ATOM 0 HD21 LEU A 19 16.010 -0.284 -4.975 1.00 33.51 H new ATOM 0 HD22 LEU A 19 14.931 1.117 -4.779 1.00 33.51 H new ATOM 0 HD23 LEU A 19 16.692 1.357 -4.876 1.00 33.51 H new ATOM 307 N ILE A 20 17.925 4.511 -2.880 1.00 52.20 N ATOM 308 CA ILE A 20 18.679 5.259 -3.879 1.00 31.34 C ATOM 309 C ILE A 20 19.834 6.021 -3.238 1.00 61.31 C ATOM 310 O ILE A 20 19.855 7.251 -3.237 1.00 23.21 O ATOM 311 CB ILE A 20 17.779 6.254 -4.635 1.00 62.31 C ATOM 312 CG1 ILE A 20 16.516 5.552 -5.139 1.00 22.14 C ATOM 313 CG2 ILE A 20 18.540 6.881 -5.793 1.00 44.42 C ATOM 314 CD1 ILE A 20 16.797 4.429 -6.113 1.00 55.41 C ATOM 0 H ILE A 20 17.382 5.091 -2.240 1.00 52.20 H new ATOM 0 HA ILE A 20 19.075 4.531 -4.586 1.00 31.34 H new ATOM 0 HB ILE A 20 17.482 7.047 -3.948 1.00 62.31 H new ATOM 0 HG12 ILE A 20 15.967 5.153 -4.286 1.00 22.14 H new ATOM 0 HG13 ILE A 20 15.869 6.286 -5.620 1.00 22.14 H new ATOM 0 HG21 ILE A 20 17.891 7.582 -6.318 1.00 44.42 H new ATOM 0 HG22 ILE A 20 19.412 7.411 -5.411 1.00 44.42 H new ATOM 0 HG23 ILE A 20 18.863 6.100 -6.482 1.00 44.42 H new ATOM 0 HD11 ILE A 20 15.857 3.977 -6.428 1.00 55.41 H new ATOM 0 HD12 ILE A 20 17.319 4.825 -6.984 1.00 55.41 H new ATOM 0 HD13 ILE A 20 17.418 3.675 -5.629 1.00 55.41 H new ATOM 326 N GLY A 21 20.796 5.280 -2.695 1.00 52.21 N ATOM 327 CA GLY A 21 21.943 5.903 -2.060 1.00 53.03 C ATOM 328 C GLY A 21 22.825 4.900 -1.344 1.00 72.32 C ATOM 329 O GLY A 21 24.037 5.089 -1.244 1.00 34.01 O ATOM 0 H GLY A 21 20.801 4.260 -2.684 1.00 52.21 H new ATOM 0 HA2 GLY A 21 22.531 6.427 -2.813 1.00 53.03 H new ATOM 0 HA3 GLY A 21 21.598 6.652 -1.348 1.00 53.03 H new ATOM 333 N ALA A 22 22.216 3.830 -0.843 1.00 73.14 N ATOM 334 CA ALA A 22 22.954 2.793 -0.133 1.00 51.01 C ATOM 335 C ALA A 22 22.673 1.416 -0.725 1.00 31.03 C ATOM 336 O ALA A 22 22.878 0.395 -0.068 1.00 73.41 O ATOM 337 CB ALA A 22 22.603 2.815 1.347 1.00 11.32 C ATOM 0 H ALA A 22 21.213 3.659 -0.916 1.00 73.14 H new ATOM 0 HA ALA A 22 24.019 2.998 -0.246 1.00 51.01 H new ATOM 0 HB1 ALA A 22 23.161 2.035 1.865 1.00 11.32 H new ATOM 0 HB2 ALA A 22 22.861 3.787 1.768 1.00 11.32 H new ATOM 0 HB3 ALA A 22 21.534 2.639 1.470 1.00 11.32 H new ATOM 343 N ILE A 23 22.203 1.396 -1.967 1.00 74.22 N ATOM 344 CA ILE A 23 21.894 0.144 -2.646 1.00 61.55 C ATOM 345 C ILE A 23 22.453 0.135 -4.065 1.00 45.31 C ATOM 346 O ILE A 23 23.325 -0.668 -4.395 1.00 22.32 O ATOM 347 CB ILE A 23 20.376 -0.106 -2.704 1.00 75.50 C ATOM 348 CG1 ILE A 23 19.746 0.127 -1.329 1.00 72.32 C ATOM 349 CG2 ILE A 23 20.089 -1.519 -3.191 1.00 64.11 C ATOM 350 CD1 ILE A 23 20.253 -0.820 -0.264 1.00 33.20 C ATOM 0 H ILE A 23 22.028 2.232 -2.524 1.00 74.22 H new ATOM 0 HA ILE A 23 22.363 -0.652 -2.068 1.00 61.55 H new ATOM 0 HB ILE A 23 19.934 0.597 -3.410 1.00 75.50 H new ATOM 0 HG12 ILE A 23 19.944 1.152 -1.016 1.00 72.32 H new ATOM 0 HG13 ILE A 23 18.664 0.023 -1.412 1.00 72.32 H new ATOM 0 HG21 ILE A 23 19.012 -1.680 -3.226 1.00 64.11 H new ATOM 0 HG22 ILE A 23 20.509 -1.652 -4.188 1.00 64.11 H new ATOM 0 HG23 ILE A 23 20.541 -2.238 -2.508 1.00 64.11 H new ATOM 0 HD11 ILE A 23 19.764 -0.597 0.684 1.00 33.20 H new ATOM 0 HD12 ILE A 23 20.031 -1.847 -0.554 1.00 33.20 H new ATOM 0 HD13 ILE A 23 21.331 -0.700 -0.153 1.00 33.20 H new ATOM 362 N ALA A 24 21.947 1.037 -4.900 1.00 70.42 N ATOM 363 CA ALA A 24 22.399 1.136 -6.282 1.00 54.05 C ATOM 364 C ALA A 24 22.534 2.593 -6.712 1.00 65.22 C ATOM 365 O ALA A 24 21.785 3.090 -7.553 1.00 72.40 O ATOM 366 CB ALA A 24 21.440 0.399 -7.205 1.00 75.34 C ATOM 0 H ALA A 24 21.224 1.709 -4.643 1.00 70.42 H new ATOM 0 HA ALA A 24 23.382 0.671 -6.351 1.00 54.05 H new ATOM 0 HB1 ALA A 24 21.790 0.481 -8.234 1.00 75.34 H new ATOM 0 HB2 ALA A 24 21.396 -0.652 -6.920 1.00 75.34 H new ATOM 0 HB3 ALA A 24 20.446 0.839 -7.124 1.00 75.34 H new ATOM 372 N PRO A 25 23.513 3.296 -6.122 1.00 72.24 N ATOM 373 CA PRO A 25 23.769 4.706 -6.429 1.00 4.11 C ATOM 374 C PRO A 25 24.340 4.900 -7.829 1.00 43.45 C ATOM 375 O PRO A 25 25.557 4.945 -8.015 1.00 33.51 O ATOM 376 CB PRO A 25 24.796 5.118 -5.371 1.00 63.20 C ATOM 377 CG PRO A 25 25.482 3.850 -4.995 1.00 32.32 C ATOM 378 CD PRO A 25 24.444 2.768 -5.111 1.00 61.34 C ATOM 0 HA PRO A 25 22.855 5.300 -6.410 1.00 4.11 H new ATOM 0 HB2 PRO A 25 25.502 5.848 -5.768 1.00 63.20 H new ATOM 0 HB3 PRO A 25 24.313 5.578 -4.509 1.00 63.20 H new ATOM 0 HG2 PRO A 25 26.327 3.653 -5.655 1.00 32.32 H new ATOM 0 HG3 PRO A 25 25.876 3.906 -3.980 1.00 32.32 H new ATOM 0 HD2 PRO A 25 24.884 1.821 -5.425 1.00 61.34 H new ATOM 0 HD3 PRO A 25 23.944 2.587 -4.160 1.00 61.34 H new ATOM 386 N LYS A 26 23.455 5.017 -8.813 1.00 70.44 N ATOM 387 CA LYS A 26 23.870 5.208 -10.198 1.00 12.10 C ATOM 388 C LYS A 26 24.885 4.148 -10.614 1.00 34.24 C ATOM 389 O LYS A 26 25.746 4.395 -11.457 1.00 44.13 O ATOM 390 CB LYS A 26 24.470 6.604 -10.384 1.00 35.22 C ATOM 391 CG LYS A 26 23.654 7.708 -9.733 1.00 62.31 C ATOM 392 CD LYS A 26 22.229 7.733 -10.260 1.00 20.34 C ATOM 393 CE LYS A 26 21.219 7.512 -9.144 1.00 52.30 C ATOM 394 NZ LYS A 26 21.075 8.717 -8.280 1.00 72.32 N ATOM 0 H LYS A 26 22.445 4.983 -8.677 1.00 70.44 H new ATOM 0 HA LYS A 26 22.989 5.110 -10.832 1.00 12.10 H new ATOM 0 HB2 LYS A 26 25.478 6.616 -9.969 1.00 35.22 H new ATOM 0 HB3 LYS A 26 24.562 6.812 -11.450 1.00 35.22 H new ATOM 0 HG2 LYS A 26 23.641 7.563 -8.653 1.00 62.31 H new ATOM 0 HG3 LYS A 26 24.129 8.671 -9.920 1.00 62.31 H new ATOM 0 HD2 LYS A 26 22.035 8.691 -10.743 1.00 20.34 H new ATOM 0 HD3 LYS A 26 22.107 6.962 -11.020 1.00 20.34 H new ATOM 0 HE2 LYS A 26 20.251 7.257 -9.575 1.00 52.30 H new ATOM 0 HE3 LYS A 26 21.530 6.663 -8.535 1.00 52.30 H new ATOM 0 HZ1 LYS A 26 20.378 8.526 -7.532 1.00 72.32 H new ATOM 0 HZ2 LYS A 26 21.993 8.946 -7.848 1.00 72.32 H new ATOM 0 HZ3 LYS A 26 20.753 9.521 -8.856 1.00 72.32 H new ATOM 408 N LYS A 27 24.776 2.966 -10.017 1.00 70.50 N ATOM 409 CA LYS A 27 25.682 1.866 -10.327 1.00 32.33 C ATOM 410 C LYS A 27 25.032 0.881 -11.294 1.00 12.24 C ATOM 411 O LYS A 27 24.378 1.282 -12.257 1.00 11.23 O ATOM 412 CB LYS A 27 26.094 1.140 -9.044 1.00 15.34 C ATOM 413 CG LYS A 27 27.553 0.720 -9.024 1.00 1.30 C ATOM 414 CD LYS A 27 28.480 1.923 -9.072 1.00 42.13 C ATOM 415 CE LYS A 27 29.481 1.810 -10.212 1.00 54.44 C ATOM 416 NZ LYS A 27 30.221 3.084 -10.429 1.00 12.31 N ATOM 0 H LYS A 27 24.069 2.745 -9.316 1.00 70.50 H new ATOM 0 HA LYS A 27 26.570 2.283 -10.803 1.00 32.33 H new ATOM 0 HB2 LYS A 27 25.900 1.790 -8.191 1.00 15.34 H new ATOM 0 HB3 LYS A 27 25.469 0.256 -8.920 1.00 15.34 H new ATOM 0 HG2 LYS A 27 27.754 0.141 -8.123 1.00 1.30 H new ATOM 0 HG3 LYS A 27 27.757 0.068 -9.874 1.00 1.30 H new ATOM 0 HD2 LYS A 27 27.892 2.833 -9.192 1.00 42.13 H new ATOM 0 HD3 LYS A 27 29.013 2.011 -8.125 1.00 42.13 H new ATOM 0 HE2 LYS A 27 30.190 1.011 -9.995 1.00 54.44 H new ATOM 0 HE3 LYS A 27 28.959 1.533 -11.128 1.00 54.44 H new ATOM 0 HZ1 LYS A 27 30.893 2.966 -11.214 1.00 12.31 H new ATOM 0 HZ2 LYS A 27 29.547 3.842 -10.661 1.00 12.31 H new ATOM 0 HZ3 LYS A 27 30.740 3.336 -9.564 1.00 12.31 H new TER 430 LYS A 27