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 Set 1.1: A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -157:sc= -0.256 (180deg=-0.77) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.157 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 -6.126 -0.844 0.259 1.00 21.13 N ATOM 2 CA LYS A 1 -4.806 -0.619 -0.319 1.00 15.31 C ATOM 3 C LYS A 1 -4.871 0.423 -1.431 1.00 64.14 C ATOM 4 O LYS A 1 -4.734 0.096 -2.611 1.00 10.44 O ATOM 5 CB LYS A 1 -4.236 -1.929 -0.865 1.00 63.43 C ATOM 6 CG LYS A 1 -3.748 -2.878 0.216 1.00 35.21 C ATOM 7 CD LYS A 1 -4.871 -3.768 0.725 1.00 44.44 C ATOM 8 CE LYS A 1 -4.704 -5.202 0.248 1.00 21.41 C ATOM 9 NZ LYS A 1 -5.421 -6.166 1.129 1.00 62.05 N ATOM 0 H1 LYS A 1 -6.023 -1.227 1.221 1.00 21.13 H new ATOM 0 H2 LYS A 1 -6.646 0.056 0.298 1.00 21.13 H new ATOM 0 H3 LYS A 1 -6.652 -1.522 -0.329 1.00 21.13 H new ATOM 0 HA LYS A 1 -4.150 -0.245 0.468 1.00 15.31 H new ATOM 0 HB2 LYS A 1 -5.002 -2.430 -1.457 1.00 63.43 H new ATOM 0 HB3 LYS A 1 -3.409 -1.703 -1.538 1.00 63.43 H new ATOM 0 HG2 LYS A 1 -2.942 -3.497 -0.179 1.00 35.21 H new ATOM 0 HG3 LYS A 1 -3.333 -2.304 1.045 1.00 35.21 H new ATOM 0 HD2 LYS A 1 -4.889 -3.746 1.815 1.00 44.44 H new ATOM 0 HD3 LYS A 1 -5.830 -3.378 0.382 1.00 44.44 H new ATOM 0 HE2 LYS A 1 -5.080 -5.292 -0.771 1.00 21.41 H new ATOM 0 HE3 LYS A 1 -3.644 -5.454 0.220 1.00 21.41 H new ATOM 0 HZ1 LYS A 1 -5.283 -7.133 0.771 1.00 62.05 H new ATOM 0 HZ2 LYS A 1 -5.045 -6.098 2.096 1.00 62.05 H new ATOM 0 HZ3 LYS A 1 -6.436 -5.941 1.136 1.00 62.05 H new ATOM 23 N LYS A 2 -5.078 1.678 -1.049 1.00 0.31 N ATOM 24 CA LYS A 2 -5.157 2.769 -2.013 1.00 55.21 C ATOM 25 C LYS A 2 -3.963 3.708 -1.873 1.00 32.35 C ATOM 26 O LYS A 2 -3.134 3.544 -0.976 1.00 71.15 O ATOM 27 CB LYS A 2 -6.459 3.551 -1.823 1.00 52.23 C ATOM 28 CG LYS A 2 -7.708 2.709 -2.016 1.00 33.33 C ATOM 29 CD LYS A 2 -8.971 3.541 -1.867 1.00 2.22 C ATOM 30 CE LYS A 2 -9.333 3.748 -0.404 1.00 44.31 C ATOM 31 NZ LYS A 2 -9.595 5.181 -0.095 1.00 45.31 N ATOM 0 H LYS A 2 -5.194 1.965 -0.077 1.00 0.31 H new ATOM 0 HA LYS A 2 -5.141 2.337 -3.014 1.00 55.21 H new ATOM 0 HB2 LYS A 2 -6.472 3.981 -0.821 1.00 52.23 H new ATOM 0 HB3 LYS A 2 -6.479 4.383 -2.527 1.00 52.23 H new ATOM 0 HG2 LYS A 2 -7.689 2.249 -3.004 1.00 33.33 H new ATOM 0 HG3 LYS A 2 -7.717 1.898 -1.287 1.00 33.33 H new ATOM 0 HD2 LYS A 2 -8.829 4.509 -2.348 1.00 2.22 H new ATOM 0 HD3 LYS A 2 -9.796 3.047 -2.381 1.00 2.22 H new ATOM 0 HE2 LYS A 2 -10.216 3.157 -0.161 1.00 44.31 H new ATOM 0 HE3 LYS A 2 -8.522 3.383 0.226 1.00 44.31 H new ATOM 0 HZ1 LYS A 2 -9.838 5.280 0.911 1.00 45.31 H new ATOM 0 HZ2 LYS A 2 -8.744 5.742 -0.303 1.00 45.31 H new ATOM 0 HZ3 LYS A 2 -10.386 5.523 -0.678 1.00 45.31 H new ATOM 45 N LEU A 3 -3.882 4.691 -2.761 1.00 50.54 N ATOM 46 CA LEU A 3 -2.790 5.658 -2.735 1.00 65.14 C ATOM 47 C LEU A 3 -3.232 6.996 -3.319 1.00 31.11 C ATOM 48 O LEU A 3 -4.120 7.050 -4.170 1.00 12.25 O ATOM 49 CB LEU A 3 -1.588 5.121 -3.516 1.00 35.44 C ATOM 50 CG LEU A 3 -1.910 4.349 -4.796 1.00 35.54 C ATOM 51 CD1 LEU A 3 -0.846 4.599 -5.852 1.00 64.31 C ATOM 52 CD2 LEU A 3 -2.035 2.860 -4.504 1.00 14.34 C ATOM 0 H LEU A 3 -4.559 4.840 -3.509 1.00 50.54 H new ATOM 0 HA LEU A 3 -2.501 5.814 -1.696 1.00 65.14 H new ATOM 0 HB2 LEU A 3 -0.943 5.961 -3.775 1.00 35.44 H new ATOM 0 HB3 LEU A 3 -1.014 4.470 -2.857 1.00 35.44 H new ATOM 0 HG LEU A 3 -2.866 4.705 -5.181 1.00 35.54 H new ATOM 0 HD11 LEU A 3 -1.092 4.041 -6.756 1.00 64.31 H new ATOM 0 HD12 LEU A 3 -0.805 5.664 -6.082 1.00 64.31 H new ATOM 0 HD13 LEU A 3 0.123 4.272 -5.476 1.00 64.31 H new ATOM 0 HD21 LEU A 3 -2.264 2.326 -5.426 1.00 14.34 H new ATOM 0 HD22 LEU A 3 -1.095 2.489 -4.094 1.00 14.34 H new ATOM 0 HD23 LEU A 3 -2.835 2.697 -3.782 1.00 14.34 H new ATOM 64 N SER A 4 -2.605 8.073 -2.857 1.00 53.32 N ATOM 65 CA SER A 4 -2.936 9.412 -3.332 1.00 65.11 C ATOM 66 C SER A 4 -2.060 10.461 -2.653 1.00 31.33 C ATOM 67 O SER A 4 -1.137 11.003 -3.261 1.00 52.03 O ATOM 68 CB SER A 4 -4.412 9.718 -3.073 1.00 41.21 C ATOM 69 OG SER A 4 -4.638 11.115 -2.999 1.00 4.22 O ATOM 0 H SER A 4 -1.866 8.045 -2.155 1.00 53.32 H new ATOM 0 HA SER A 4 -2.749 9.447 -4.405 1.00 65.11 H new ATOM 0 HB2 SER A 4 -5.021 9.290 -3.869 1.00 41.21 H new ATOM 0 HB3 SER A 4 -4.727 9.246 -2.142 1.00 41.21 H new ATOM 0 HG SER A 4 -5.589 11.284 -2.835 1.00 4.22 H new ATOM 75 N ILE A 5 -2.357 10.741 -1.388 1.00 60.33 N ATOM 76 CA ILE A 5 -1.597 11.723 -0.625 1.00 51.23 C ATOM 77 C ILE A 5 -1.462 11.301 0.834 1.00 53.41 C ATOM 78 O ILE A 5 -1.247 12.135 1.714 1.00 31.45 O ATOM 79 CB ILE A 5 -2.254 13.115 -0.687 1.00 73.31 C ATOM 80 CG1 ILE A 5 -3.745 13.014 -0.358 1.00 71.31 C ATOM 81 CG2 ILE A 5 -2.050 13.736 -2.061 1.00 14.23 C ATOM 82 CD1 ILE A 5 -4.298 14.246 0.323 1.00 74.10 C ATOM 0 H ILE A 5 -3.118 10.302 -0.870 1.00 60.33 H new ATOM 0 HA ILE A 5 -0.607 11.777 -1.078 1.00 51.23 H new ATOM 0 HB ILE A 5 -1.780 13.758 0.055 1.00 73.31 H new ATOM 0 HG12 ILE A 5 -4.301 12.837 -1.279 1.00 71.31 H new ATOM 0 HG13 ILE A 5 -3.909 12.149 0.284 1.00 71.31 H new ATOM 0 HG21 ILE A 5 -2.520 14.719 -2.089 1.00 14.23 H new ATOM 0 HG22 ILE A 5 -0.983 13.838 -2.260 1.00 14.23 H new ATOM 0 HG23 ILE A 5 -2.501 13.097 -2.820 1.00 14.23 H new ATOM 0 HD11 ILE A 5 -5.359 14.104 0.526 1.00 74.10 H new ATOM 0 HD12 ILE A 5 -3.768 14.412 1.261 1.00 74.10 H new ATOM 0 HD13 ILE A 5 -4.166 15.111 -0.327 1.00 74.10 H new ATOM 94 N TYR A 6 -1.589 10.003 1.082 1.00 24.34 N ATOM 95 CA TYR A 6 -1.481 9.469 2.435 1.00 15.43 C ATOM 96 C TYR A 6 -0.770 8.120 2.434 1.00 20.12 C ATOM 97 O TYR A 6 -0.905 7.335 3.372 1.00 62.30 O ATOM 98 CB TYR A 6 -2.870 9.326 3.061 1.00 41.11 C ATOM 99 CG TYR A 6 -3.892 8.711 2.132 1.00 51.12 C ATOM 100 CD1 TYR A 6 -3.753 7.405 1.680 1.00 23.43 C ATOM 101 CD2 TYR A 6 -4.998 9.437 1.706 1.00 31.23 C ATOM 102 CE1 TYR A 6 -4.684 6.839 0.831 1.00 42.31 C ATOM 103 CE2 TYR A 6 -5.935 8.879 0.858 1.00 31.01 C ATOM 104 CZ TYR A 6 -5.773 7.580 0.423 1.00 53.22 C ATOM 105 OH TYR A 6 -6.704 7.020 -0.422 1.00 42.22 O ATOM 0 H TYR A 6 -1.767 9.300 0.364 1.00 24.34 H new ATOM 0 HA TYR A 6 -0.892 10.168 3.028 1.00 15.43 H new ATOM 0 HB2 TYR A 6 -2.793 8.714 3.960 1.00 41.11 H new ATOM 0 HB3 TYR A 6 -3.221 10.309 3.374 1.00 41.11 H new ATOM 0 HD1 TYR A 6 -2.902 6.822 1.998 1.00 23.43 H new ATOM 0 HD2 TYR A 6 -5.127 10.455 2.044 1.00 31.23 H new ATOM 0 HE1 TYR A 6 -4.560 5.822 0.489 1.00 42.31 H new ATOM 0 HE2 TYR A 6 -6.789 9.456 0.537 1.00 31.01 H new ATOM 0 HH TYR A 6 -7.409 7.674 -0.612 1.00 42.22 H new ATOM 115 N GLU A 7 -0.012 7.859 1.374 1.00 63.21 N ATOM 116 CA GLU A 7 0.721 6.604 1.250 1.00 3.41 C ATOM 117 C GLU A 7 1.727 6.672 0.104 1.00 55.50 C ATOM 118 O GLU A 7 2.839 6.156 0.209 1.00 43.42 O ATOM 119 CB GLU A 7 -0.248 5.442 1.025 1.00 63.13 C ATOM 120 CG GLU A 7 -0.572 4.666 2.290 1.00 33.01 C ATOM 121 CD GLU A 7 -2.064 4.526 2.522 1.00 13.32 C ATOM 122 OE1 GLU A 7 -2.742 3.910 1.674 1.00 53.54 O ATOM 123 OE2 GLU A 7 -2.554 5.033 3.554 1.00 44.15 O ATOM 0 H GLU A 7 0.111 8.499 0.589 1.00 63.21 H new ATOM 0 HA GLU A 7 1.266 6.438 2.179 1.00 3.41 H new ATOM 0 HB2 GLU A 7 -1.174 5.829 0.599 1.00 63.13 H new ATOM 0 HB3 GLU A 7 0.180 4.760 0.290 1.00 63.13 H new ATOM 0 HG2 GLU A 7 -0.123 3.675 2.229 1.00 33.01 H new ATOM 0 HG3 GLU A 7 -0.121 5.168 3.146 1.00 33.01 H new ATOM 130 N ARG A 8 1.326 7.312 -0.990 1.00 14.43 N ATOM 131 CA ARG A 8 2.190 7.447 -2.156 1.00 74.22 C ATOM 132 C ARG A 8 3.287 8.477 -1.904 1.00 70.43 C ATOM 133 O ARG A 8 4.336 8.452 -2.549 1.00 13.34 O ATOM 134 CB ARG A 8 1.368 7.851 -3.382 1.00 62.50 C ATOM 135 CG ARG A 8 1.652 7.003 -4.612 1.00 3.34 C ATOM 136 CD ARG A 8 2.648 7.683 -5.539 1.00 13.14 C ATOM 137 NE ARG A 8 2.190 7.687 -6.925 1.00 53.14 N ATOM 138 CZ ARG A 8 2.088 6.591 -7.669 1.00 24.01 C ATOM 139 NH1 ARG A 8 2.411 5.409 -7.161 1.00 54.32 N ATOM 140 NH2 ARG A 8 1.663 6.676 -8.923 1.00 65.41 N ATOM 0 H ARG A 8 0.408 7.745 -1.093 1.00 14.43 H new ATOM 0 HA ARG A 8 2.659 6.481 -2.343 1.00 74.22 H new ATOM 0 HB2 ARG A 8 0.308 7.779 -3.138 1.00 62.50 H new ATOM 0 HB3 ARG A 8 1.571 8.896 -3.617 1.00 62.50 H new ATOM 0 HG2 ARG A 8 2.043 6.033 -4.304 1.00 3.34 H new ATOM 0 HG3 ARG A 8 0.722 6.816 -5.149 1.00 3.34 H new ATOM 0 HD2 ARG A 8 2.810 8.709 -5.208 1.00 13.14 H new ATOM 0 HD3 ARG A 8 3.609 7.172 -5.476 1.00 13.14 H new ATOM 0 HE ARG A 8 1.934 8.580 -7.345 1.00 53.14 H new ATOM 0 HH11 ARG A 8 2.738 5.340 -6.197 1.00 54.32 H new ATOM 0 HH12 ARG A 8 2.332 4.569 -7.734 1.00 54.32 H new ATOM 0 HH21 ARG A 8 1.414 7.583 -9.317 1.00 65.41 H new ATOM 0 HH22 ARG A 8 1.585 5.834 -9.493 1.00 65.41 H new ATOM 154 N VAL A 9 3.038 9.381 -0.963 1.00 15.42 N ATOM 155 CA VAL A 9 4.004 10.420 -0.625 1.00 71.40 C ATOM 156 C VAL A 9 4.967 9.943 0.457 1.00 52.13 C ATOM 157 O VAL A 9 6.020 10.542 0.672 1.00 62.33 O ATOM 158 CB VAL A 9 3.303 11.704 -0.143 1.00 72.44 C ATOM 159 CG1 VAL A 9 4.327 12.771 0.211 1.00 62.14 C ATOM 160 CG2 VAL A 9 2.336 12.211 -1.202 1.00 52.43 C ATOM 0 H VAL A 9 2.175 9.415 -0.420 1.00 15.42 H new ATOM 0 HA VAL A 9 4.563 10.640 -1.534 1.00 71.40 H new ATOM 0 HB VAL A 9 2.732 11.471 0.756 1.00 72.44 H new ATOM 0 HG11 VAL A 9 3.813 13.671 0.549 1.00 62.14 H new ATOM 0 HG12 VAL A 9 4.976 12.403 1.006 1.00 62.14 H new ATOM 0 HG13 VAL A 9 4.927 13.005 -0.668 1.00 62.14 H new ATOM 0 HG21 VAL A 9 1.849 13.119 -0.845 1.00 52.43 H new ATOM 0 HG22 VAL A 9 2.883 12.429 -2.119 1.00 52.43 H new ATOM 0 HG23 VAL A 9 1.582 11.449 -1.401 1.00 52.43 H new ATOM 170 N ALA A 10 4.598 8.861 1.135 1.00 52.32 N ATOM 171 CA ALA A 10 5.430 8.302 2.193 1.00 40.31 C ATOM 172 C ALA A 10 6.108 7.015 1.736 1.00 33.10 C ATOM 173 O ALA A 10 7.131 6.610 2.289 1.00 62.20 O ATOM 174 CB ALA A 10 4.597 8.049 3.441 1.00 64.42 C ATOM 0 H ALA A 10 3.728 8.354 0.970 1.00 52.32 H new ATOM 0 HA ALA A 10 6.209 9.027 2.431 1.00 40.31 H new ATOM 0 HB1 ALA A 10 5.231 7.631 4.223 1.00 64.42 H new ATOM 0 HB2 ALA A 10 4.165 8.988 3.787 1.00 64.42 H new ATOM 0 HB3 ALA A 10 3.797 7.346 3.208 1.00 64.42 H new ATOM 180 N LEU A 11 5.531 6.375 0.725 1.00 51.12 N ATOM 181 CA LEU A 11 6.079 5.132 0.194 1.00 62.14 C ATOM 182 C LEU A 11 7.138 5.413 -0.867 1.00 44.43 C ATOM 183 O LEU A 11 8.001 4.577 -1.135 1.00 62.14 O ATOM 184 CB LEU A 11 4.962 4.272 -0.400 1.00 64.41 C ATOM 185 CG LEU A 11 4.059 3.557 0.605 1.00 21.25 C ATOM 186 CD1 LEU A 11 2.843 2.970 -0.093 1.00 75.41 C ATOM 187 CD2 LEU A 11 4.832 2.470 1.338 1.00 20.12 C ATOM 0 H LEU A 11 4.684 6.696 0.257 1.00 51.12 H new ATOM 0 HA LEU A 11 6.549 4.591 1.015 1.00 62.14 H new ATOM 0 HB2 LEU A 11 4.339 4.906 -1.031 1.00 64.41 H new ATOM 0 HB3 LEU A 11 5.414 3.522 -1.049 1.00 64.41 H new ATOM 0 HG LEU A 11 3.714 4.287 1.338 1.00 21.25 H new ATOM 0 HD11 LEU A 11 2.212 2.465 0.638 1.00 75.41 H new ATOM 0 HD12 LEU A 11 2.276 3.769 -0.571 1.00 75.41 H new ATOM 0 HD13 LEU A 11 3.167 2.254 -0.848 1.00 75.41 H new ATOM 0 HD21 LEU A 11 4.173 1.972 2.049 1.00 20.12 H new ATOM 0 HD22 LEU A 11 5.206 1.742 0.619 1.00 20.12 H new ATOM 0 HD23 LEU A 11 5.671 2.917 1.872 1.00 20.12 H new ATOM 199 N PHE A 12 7.068 6.597 -1.467 1.00 2.45 N ATOM 200 CA PHE A 12 8.022 6.990 -2.497 1.00 51.24 C ATOM 201 C PHE A 12 9.172 7.793 -1.897 1.00 11.51 C ATOM 202 O PHE A 12 10.277 7.816 -2.438 1.00 15.51 O ATOM 203 CB PHE A 12 7.323 7.812 -3.582 1.00 52.13 C ATOM 204 CG PHE A 12 6.670 6.973 -4.643 1.00 31.40 C ATOM 205 CD1 PHE A 12 5.830 5.926 -4.297 1.00 63.14 C ATOM 206 CD2 PHE A 12 6.895 7.230 -5.986 1.00 3.45 C ATOM 207 CE1 PHE A 12 5.229 5.152 -5.271 1.00 70.54 C ATOM 208 CE2 PHE A 12 6.296 6.460 -6.964 1.00 64.51 C ATOM 209 CZ PHE A 12 5.461 5.419 -6.606 1.00 43.44 C ATOM 0 H PHE A 12 6.360 7.301 -1.257 1.00 2.45 H new ATOM 0 HA PHE A 12 8.430 6.083 -2.943 1.00 51.24 H new ATOM 0 HB2 PHE A 12 6.569 8.446 -3.116 1.00 52.13 H new ATOM 0 HB3 PHE A 12 8.051 8.474 -4.051 1.00 52.13 H new ATOM 0 HD1 PHE A 12 5.643 5.713 -3.255 1.00 63.14 H new ATOM 0 HD2 PHE A 12 7.547 8.042 -6.272 1.00 3.45 H new ATOM 0 HE1 PHE A 12 4.578 4.338 -4.988 1.00 70.54 H new ATOM 0 HE2 PHE A 12 6.480 6.671 -8.007 1.00 64.51 H new ATOM 0 HZ PHE A 12 4.991 4.816 -7.368 1.00 43.44 H new ATOM 219 N GLY A 13 8.903 8.452 -0.774 1.00 13.43 N ATOM 220 CA GLY A 13 9.923 9.249 -0.118 1.00 25.40 C ATOM 221 C GLY A 13 10.727 8.448 0.887 1.00 31.52 C ATOM 222 O GLY A 13 11.825 8.847 1.275 1.00 61.42 O ATOM 0 H GLY A 13 7.996 8.448 -0.307 1.00 13.43 H new ATOM 0 HA2 GLY A 13 10.595 9.663 -0.869 1.00 25.40 H new ATOM 0 HA3 GLY A 13 9.452 10.092 0.387 1.00 25.40 H new ATOM 226 N VAL A 14 10.178 7.314 1.313 1.00 61.15 N ATOM 227 CA VAL A 14 10.851 6.455 2.280 1.00 74.34 C ATOM 228 C VAL A 14 11.437 5.221 1.604 1.00 63.44 C ATOM 229 O VAL A 14 12.394 4.624 2.099 1.00 62.41 O ATOM 230 CB VAL A 14 9.889 6.007 3.396 1.00 21.52 C ATOM 231 CG1 VAL A 14 10.601 5.087 4.377 1.00 72.12 C ATOM 232 CG2 VAL A 14 9.306 7.215 4.113 1.00 33.21 C ATOM 0 H VAL A 14 9.269 6.969 1.003 1.00 61.15 H new ATOM 0 HA VAL A 14 11.657 7.043 2.719 1.00 74.34 H new ATOM 0 HB VAL A 14 9.068 5.451 2.943 1.00 21.52 H new ATOM 0 HG11 VAL A 14 9.906 4.781 5.159 1.00 72.12 H new ATOM 0 HG12 VAL A 14 10.966 4.205 3.850 1.00 72.12 H new ATOM 0 HG13 VAL A 14 11.442 5.615 4.826 1.00 72.12 H new ATOM 0 HG21 VAL A 14 8.628 6.880 4.898 1.00 33.21 H new ATOM 0 HG22 VAL A 14 10.113 7.800 4.555 1.00 33.21 H new ATOM 0 HG23 VAL A 14 8.759 7.832 3.400 1.00 33.21 H new ATOM 242 N LEU A 15 10.859 4.843 0.469 1.00 35.01 N ATOM 243 CA LEU A 15 11.324 3.679 -0.277 1.00 2.10 C ATOM 244 C LEU A 15 11.979 4.099 -1.589 1.00 55.51 C ATOM 245 O LEU A 15 12.823 3.387 -2.130 1.00 73.40 O ATOM 246 CB LEU A 15 10.159 2.728 -0.557 1.00 0.34 C ATOM 247 CG LEU A 15 10.506 1.240 -0.614 1.00 11.15 C ATOM 248 CD1 LEU A 15 10.257 0.582 0.735 1.00 40.13 C ATOM 249 CD2 LEU A 15 9.702 0.547 -1.704 1.00 24.40 C ATOM 0 H LEU A 15 10.067 5.326 0.045 1.00 35.01 H new ATOM 0 HA LEU A 15 12.068 3.163 0.330 1.00 2.10 H new ATOM 0 HB2 LEU A 15 9.403 2.875 0.214 1.00 0.34 H new ATOM 0 HB3 LEU A 15 9.705 3.011 -1.507 1.00 0.34 H new ATOM 0 HG LEU A 15 11.565 1.142 -0.853 1.00 11.15 H new ATOM 0 HD11 LEU A 15 10.509 -0.477 0.676 1.00 40.13 H new ATOM 0 HD12 LEU A 15 10.877 1.061 1.493 1.00 40.13 H new ATOM 0 HD13 LEU A 15 9.206 0.690 1.004 1.00 40.13 H new ATOM 0 HD21 LEU A 15 9.962 -0.511 -1.730 1.00 24.40 H new ATOM 0 HD22 LEU A 15 8.638 0.654 -1.495 1.00 24.40 H new ATOM 0 HD23 LEU A 15 9.930 1.001 -2.668 1.00 24.40 H new ATOM 261 N GLY A 16 11.584 5.264 -2.095 1.00 51.10 N ATOM 262 CA GLY A 16 12.144 5.761 -3.339 1.00 34.45 C ATOM 263 C GLY A 16 13.219 6.805 -3.114 1.00 53.41 C ATOM 264 O GLY A 16 13.784 7.338 -4.068 1.00 43.42 O ATOM 0 H GLY A 16 10.887 5.872 -1.666 1.00 51.10 H new ATOM 0 HA2 GLY A 16 12.563 4.928 -3.904 1.00 34.45 H new ATOM 0 HA3 GLY A 16 11.347 6.189 -3.947 1.00 34.45 H new ATOM 268 N ALA A 17 13.500 7.100 -1.849 1.00 43.12 N ATOM 269 CA ALA A 17 14.515 8.088 -1.503 1.00 33.25 C ATOM 270 C ALA A 17 15.644 7.455 -0.696 1.00 50.23 C ATOM 271 O ALA A 17 16.775 7.940 -0.709 1.00 20.22 O ATOM 272 CB ALA A 17 13.889 9.237 -0.726 1.00 72.02 C ATOM 0 H ALA A 17 13.039 6.669 -1.047 1.00 43.12 H new ATOM 0 HA ALA A 17 14.939 8.477 -2.429 1.00 33.25 H new ATOM 0 HB1 ALA A 17 14.658 9.967 -0.474 1.00 72.02 H new ATOM 0 HB2 ALA A 17 13.122 9.714 -1.336 1.00 72.02 H new ATOM 0 HB3 ALA A 17 13.438 8.854 0.190 1.00 72.02 H new ATOM 278 N ALA A 18 15.329 6.371 0.004 1.00 20.24 N ATOM 279 CA ALA A 18 16.318 5.671 0.815 1.00 11.54 C ATOM 280 C ALA A 18 16.783 4.391 0.130 1.00 4.04 C ATOM 281 O ALA A 18 17.428 3.543 0.749 1.00 61.01 O ATOM 282 CB ALA A 18 15.747 5.359 2.191 1.00 40.13 C ATOM 0 H ALA A 18 14.397 5.958 0.026 1.00 20.24 H new ATOM 0 HA ALA A 18 17.183 6.324 0.932 1.00 11.54 H new ATOM 0 HB1 ALA A 18 16.496 4.836 2.786 1.00 40.13 H new ATOM 0 HB2 ALA A 18 15.471 6.288 2.690 1.00 40.13 H new ATOM 0 HB3 ALA A 18 14.864 4.729 2.084 1.00 40.13 H new ATOM 288 N LEU A 19 16.453 4.256 -1.149 1.00 53.41 N ATOM 289 CA LEU A 19 16.837 3.078 -1.919 1.00 14.04 C ATOM 290 C LEU A 19 17.770 3.456 -3.064 1.00 41.11 C ATOM 291 O LEU A 19 18.562 2.636 -3.529 1.00 22.32 O ATOM 292 CB LEU A 19 15.594 2.377 -2.469 1.00 35.31 C ATOM 293 CG LEU A 19 15.818 0.991 -3.076 1.00 12.15 C ATOM 294 CD1 LEU A 19 15.372 -0.094 -2.107 1.00 42.25 C ATOM 295 CD2 LEU A 19 15.079 0.863 -4.400 1.00 23.11 C ATOM 0 H LEU A 19 15.920 4.948 -1.676 1.00 53.41 H new ATOM 0 HA LEU A 19 17.367 2.396 -1.254 1.00 14.04 H new ATOM 0 HB2 LEU A 19 14.867 2.285 -1.663 1.00 35.31 H new ATOM 0 HB3 LEU A 19 15.147 3.017 -3.230 1.00 35.31 H new ATOM 0 HG LEU A 19 16.884 0.865 -3.265 1.00 12.15 H new ATOM 0 HD11 LEU A 19 15.539 -1.073 -2.556 1.00 42.25 H new ATOM 0 HD12 LEU A 19 15.946 -0.015 -1.184 1.00 42.25 H new ATOM 0 HD13 LEU A 19 14.312 0.028 -1.887 1.00 42.25 H new ATOM 0 HD21 LEU A 19 15.250 -0.129 -4.817 1.00 23.11 H new ATOM 0 HD22 LEU A 19 14.011 1.009 -4.236 1.00 23.11 H new ATOM 0 HD23 LEU A 19 15.446 1.617 -5.096 1.00 23.11 H new ATOM 307 N ILE A 20 17.673 4.703 -3.513 1.00 74.20 N ATOM 308 CA ILE A 20 18.511 5.190 -4.602 1.00 14.14 C ATOM 309 C ILE A 20 19.556 6.176 -4.091 1.00 63.24 C ATOM 310 O ILE A 20 19.534 7.356 -4.439 1.00 62.30 O ATOM 311 CB ILE A 20 17.670 5.872 -5.697 1.00 62.13 C ATOM 312 CG1 ILE A 20 16.511 4.967 -6.119 1.00 21.50 C ATOM 313 CG2 ILE A 20 18.542 6.218 -6.895 1.00 50.01 C ATOM 314 CD1 ILE A 20 15.254 5.175 -5.304 1.00 51.42 C ATOM 0 H ILE A 20 17.023 5.394 -3.140 1.00 74.20 H new ATOM 0 HA ILE A 20 19.012 4.321 -5.029 1.00 14.14 H new ATOM 0 HB ILE A 20 17.256 6.796 -5.294 1.00 62.13 H new ATOM 0 HG12 ILE A 20 16.286 5.145 -7.171 1.00 21.50 H new ATOM 0 HG13 ILE A 20 16.823 3.926 -6.032 1.00 21.50 H new ATOM 0 HG21 ILE A 20 17.934 6.699 -7.661 1.00 50.01 H new ATOM 0 HG22 ILE A 20 19.336 6.896 -6.583 1.00 50.01 H new ATOM 0 HG23 ILE A 20 18.981 5.307 -7.301 1.00 50.01 H new ATOM 0 HD11 ILE A 20 14.475 4.500 -5.659 1.00 51.42 H new ATOM 0 HD12 ILE A 20 15.463 4.969 -4.254 1.00 51.42 H new ATOM 0 HD13 ILE A 20 14.917 6.206 -5.411 1.00 51.42 H new ATOM 326 N GLY A 21 20.474 5.682 -3.265 1.00 53.30 N ATOM 327 CA GLY A 21 21.517 6.532 -2.721 1.00 54.54 C ATOM 328 C GLY A 21 22.326 5.840 -1.644 1.00 24.45 C ATOM 329 O GLY A 21 23.500 6.150 -1.444 1.00 24.20 O ATOM 0 H GLY A 21 20.514 4.709 -2.963 1.00 53.30 H new ATOM 0 HA2 GLY A 21 22.182 6.846 -3.526 1.00 54.54 H new ATOM 0 HA3 GLY A 21 21.067 7.435 -2.309 1.00 54.54 H new ATOM 333 N ALA A 22 21.698 4.900 -0.945 1.00 74.34 N ATOM 334 CA ALA A 22 22.368 4.161 0.118 1.00 54.03 C ATOM 335 C ALA A 22 22.238 2.656 -0.093 1.00 52.42 C ATOM 336 O ALA A 22 22.417 1.872 0.839 1.00 62.12 O ATOM 337 CB ALA A 22 21.801 4.557 1.473 1.00 20.32 C ATOM 0 H ALA A 22 20.725 4.632 -1.096 1.00 74.34 H new ATOM 0 HA ALA A 22 23.428 4.414 0.091 1.00 54.03 H new ATOM 0 HB1 ALA A 22 22.310 3.998 2.258 1.00 20.32 H new ATOM 0 HB2 ALA A 22 21.951 5.625 1.632 1.00 20.32 H new ATOM 0 HB3 ALA A 22 20.735 4.333 1.501 1.00 20.32 H new ATOM 343 N ILE A 23 21.925 2.261 -1.322 1.00 74.24 N ATOM 344 CA ILE A 23 21.771 0.850 -1.655 1.00 23.14 C ATOM 345 C ILE A 23 22.508 0.506 -2.945 1.00 35.21 C ATOM 346 O ILE A 23 23.451 -0.284 -2.941 1.00 60.23 O ATOM 347 CB ILE A 23 20.288 0.465 -1.805 1.00 33.21 C ATOM 348 CG1 ILE A 23 19.471 1.032 -0.642 1.00 72.11 C ATOM 349 CG2 ILE A 23 20.138 -1.047 -1.877 1.00 33.40 C ATOM 350 CD1 ILE A 23 19.877 0.481 0.707 1.00 40.21 C ATOM 0 H ILE A 23 21.773 2.898 -2.104 1.00 74.24 H new ATOM 0 HA ILE A 23 22.203 0.282 -0.831 1.00 23.14 H new ATOM 0 HB ILE A 23 19.909 0.893 -2.733 1.00 33.21 H new ATOM 0 HG12 ILE A 23 19.577 2.117 -0.629 1.00 72.11 H new ATOM 0 HG13 ILE A 23 18.416 0.817 -0.811 1.00 72.11 H new ATOM 0 HG21 ILE A 23 19.084 -1.303 -1.983 1.00 33.40 H new ATOM 0 HG22 ILE A 23 20.692 -1.427 -2.735 1.00 33.40 H new ATOM 0 HG23 ILE A 23 20.531 -1.495 -0.964 1.00 33.40 H new ATOM 0 HD11 ILE A 23 19.256 0.927 1.484 1.00 40.21 H new ATOM 0 HD12 ILE A 23 19.745 -0.601 0.713 1.00 40.21 H new ATOM 0 HD13 ILE A 23 20.923 0.719 0.897 1.00 40.21 H new ATOM 362 N ALA A 24 22.070 1.106 -4.047 1.00 64.12 N ATOM 363 CA ALA A 24 22.690 0.866 -5.344 1.00 41.15 C ATOM 364 C ALA A 24 22.830 2.163 -6.134 1.00 52.12 C ATOM 365 O ALA A 24 22.181 2.366 -7.161 1.00 10.03 O ATOM 366 CB ALA A 24 21.882 -0.151 -6.136 1.00 34.43 C ATOM 0 H ALA A 24 21.289 1.761 -4.067 1.00 64.12 H new ATOM 0 HA ALA A 24 23.689 0.466 -5.172 1.00 41.15 H new ATOM 0 HB1 ALA A 24 22.357 -0.320 -7.102 1.00 34.43 H new ATOM 0 HB2 ALA A 24 21.838 -1.090 -5.584 1.00 34.43 H new ATOM 0 HB3 ALA A 24 20.871 0.227 -6.290 1.00 34.43 H new ATOM 372 N PRO A 25 23.696 3.064 -5.646 1.00 74.21 N ATOM 373 CA PRO A 25 23.940 4.357 -6.291 1.00 42.13 C ATOM 374 C PRO A 25 24.684 4.213 -7.614 1.00 44.44 C ATOM 375 O PRO A 25 25.913 4.143 -7.643 1.00 63.42 O ATOM 376 CB PRO A 25 24.802 5.105 -5.271 1.00 64.13 C ATOM 377 CG PRO A 25 25.477 4.033 -4.487 1.00 33.22 C ATOM 378 CD PRO A 25 24.503 2.889 -4.427 1.00 72.41 C ATOM 0 HA PRO A 25 23.011 4.869 -6.542 1.00 42.13 H new ATOM 0 HB2 PRO A 25 25.528 5.751 -5.764 1.00 64.13 H new ATOM 0 HB3 PRO A 25 24.193 5.741 -4.629 1.00 64.13 H new ATOM 0 HG2 PRO A 25 26.408 3.728 -4.964 1.00 33.22 H new ATOM 0 HG3 PRO A 25 25.731 4.382 -3.486 1.00 33.22 H new ATOM 0 HD2 PRO A 25 25.014 1.926 -4.418 1.00 72.41 H new ATOM 0 HD3 PRO A 25 23.888 2.932 -3.528 1.00 72.41 H new ATOM 386 N LYS A 26 23.933 4.171 -8.709 1.00 53.32 N ATOM 387 CA LYS A 26 24.520 4.038 -10.037 1.00 25.21 C ATOM 388 C LYS A 26 25.432 2.817 -10.108 1.00 61.11 C ATOM 389 O LYS A 26 26.496 2.858 -10.727 1.00 12.43 O ATOM 390 CB LYS A 26 25.310 5.299 -10.397 1.00 32.53 C ATOM 391 CG LYS A 26 24.436 6.451 -10.862 1.00 24.04 C ATOM 392 CD LYS A 26 23.717 7.110 -9.697 1.00 51.40 C ATOM 393 CE LYS A 26 22.244 6.734 -9.667 1.00 35.21 C ATOM 394 NZ LYS A 26 21.375 7.857 -10.115 1.00 53.03 N ATOM 0 H LYS A 26 22.915 4.227 -8.703 1.00 53.32 H new ATOM 0 HA LYS A 26 23.709 3.907 -10.754 1.00 25.21 H new ATOM 0 HB2 LYS A 26 25.885 5.618 -9.528 1.00 32.53 H new ATOM 0 HB3 LYS A 26 26.026 5.057 -11.182 1.00 32.53 H new ATOM 0 HG2 LYS A 26 25.050 7.190 -11.377 1.00 24.04 H new ATOM 0 HG3 LYS A 26 23.704 6.086 -11.583 1.00 24.04 H new ATOM 0 HD2 LYS A 26 24.189 6.811 -8.761 1.00 51.40 H new ATOM 0 HD3 LYS A 26 23.816 8.193 -9.773 1.00 51.40 H new ATOM 0 HE2 LYS A 26 22.077 5.868 -10.308 1.00 35.21 H new ATOM 0 HE3 LYS A 26 21.965 6.440 -8.655 1.00 35.21 H new ATOM 0 HZ1 LYS A 26 20.379 7.560 -10.080 1.00 53.03 H new ATOM 0 HZ2 LYS A 26 21.515 8.675 -9.489 1.00 53.03 H new ATOM 0 HZ3 LYS A 26 21.624 8.121 -11.090 1.00 53.03 H new ATOM 408 N LYS A 27 25.008 1.730 -9.472 1.00 63.12 N ATOM 409 CA LYS A 27 25.784 0.496 -9.465 1.00 64.43 C ATOM 410 C LYS A 27 25.098 -0.583 -10.297 1.00 21.30 C ATOM 411 O LYS A 27 25.274 -0.649 -11.514 1.00 3.42 O ATOM 412 CB LYS A 27 25.981 0.001 -8.031 1.00 31.54 C ATOM 413 CG LYS A 27 27.393 -0.476 -7.740 1.00 24.23 C ATOM 414 CD LYS A 27 27.442 -1.980 -7.531 1.00 23.52 C ATOM 415 CE LYS A 27 27.772 -2.712 -8.823 1.00 22.22 C ATOM 416 NZ LYS A 27 27.241 -4.103 -8.824 1.00 31.44 N ATOM 0 H LYS A 27 24.131 1.679 -8.954 1.00 63.12 H new ATOM 0 HA LYS A 27 26.758 0.706 -9.907 1.00 64.43 H new ATOM 0 HB2 LYS A 27 25.729 0.806 -7.340 1.00 31.54 H new ATOM 0 HB3 LYS A 27 25.284 -0.815 -7.838 1.00 31.54 H new ATOM 0 HG2 LYS A 27 28.048 -0.201 -8.567 1.00 24.23 H new ATOM 0 HG3 LYS A 27 27.772 0.028 -6.851 1.00 24.23 H new ATOM 0 HD2 LYS A 27 28.190 -2.219 -6.775 1.00 23.52 H new ATOM 0 HD3 LYS A 27 26.481 -2.327 -7.150 1.00 23.52 H new ATOM 0 HE2 LYS A 27 27.355 -2.164 -9.668 1.00 22.22 H new ATOM 0 HE3 LYS A 27 28.853 -2.736 -8.961 1.00 22.22 H new ATOM 0 HZ1 LYS A 27 27.487 -4.568 -9.721 1.00 31.44 H new ATOM 0 HZ2 LYS A 27 27.658 -4.634 -8.033 1.00 31.44 H new ATOM 0 HZ3 LYS A 27 26.207 -4.080 -8.718 1.00 31.44 H new TER 430 LYS A 27