USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 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+ -165:sc=-0.00359 (180deg=-0.0653) USER MOD Single : A 2 LYS NZ :NH3+ -159:sc= -0.104 (180deg=-0.48) 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+ -146:sc= -0.0481 (180deg=-0.944) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.594 -2.172 -0.139 1.00 1.14 N ATOM 2 CA LYS A 1 -4.560 -1.202 0.203 1.00 20.22 C ATOM 3 C LYS A 1 -4.832 0.142 -0.465 1.00 32.30 C ATOM 4 O LYS A 1 -4.918 1.173 0.203 1.00 72.34 O ATOM 5 CB LYS A 1 -3.184 -1.723 -0.217 1.00 61.44 C ATOM 6 CG LYS A 1 -2.102 -1.495 0.824 1.00 14.42 C ATOM 7 CD LYS A 1 -1.093 -2.630 0.839 1.00 33.50 C ATOM 8 CE LYS A 1 0.331 -2.112 0.716 1.00 4.03 C ATOM 9 NZ LYS A 1 0.589 -1.510 -0.621 1.00 63.54 N ATOM 0 H1 LYS A 1 -5.387 -3.078 0.327 1.00 1.14 H new ATOM 0 H2 LYS A 1 -6.519 -1.821 0.181 1.00 1.14 H new ATOM 0 H3 LYS A 1 -5.614 -2.309 -1.170 1.00 1.14 H new ATOM 0 HA LYS A 1 -4.574 -1.060 1.284 1.00 20.22 H new ATOM 0 HB2 LYS A 1 -3.257 -2.791 -0.425 1.00 61.44 H new ATOM 0 HB3 LYS A 1 -2.889 -1.237 -1.147 1.00 61.44 H new ATOM 0 HG2 LYS A 1 -1.590 -0.555 0.618 1.00 14.42 H new ATOM 0 HG3 LYS A 1 -2.558 -1.400 1.809 1.00 14.42 H new ATOM 0 HD2 LYS A 1 -1.196 -3.198 1.764 1.00 33.50 H new ATOM 0 HD3 LYS A 1 -1.304 -3.316 0.019 1.00 33.50 H new ATOM 0 HE2 LYS A 1 0.515 -1.368 1.491 1.00 4.03 H new ATOM 0 HE3 LYS A 1 1.031 -2.930 0.887 1.00 4.03 H new ATOM 0 HZ1 LYS A 1 1.614 -1.402 -0.761 1.00 63.54 H new ATOM 0 HZ2 LYS A 1 0.202 -2.129 -1.361 1.00 63.54 H new ATOM 0 HZ3 LYS A 1 0.132 -0.577 -0.676 1.00 63.54 H new ATOM 23 N LYS A 2 -4.969 0.123 -1.787 1.00 5.45 N ATOM 24 CA LYS A 2 -5.234 1.340 -2.546 1.00 30.43 C ATOM 25 C LYS A 2 -4.079 2.327 -2.413 1.00 11.12 C ATOM 26 O LYS A 2 -3.256 2.217 -1.503 1.00 70.30 O ATOM 27 CB LYS A 2 -6.533 1.991 -2.067 1.00 34.13 C ATOM 28 CG LYS A 2 -7.578 2.139 -3.159 1.00 51.32 C ATOM 29 CD LYS A 2 -7.952 3.596 -3.379 1.00 71.51 C ATOM 30 CE LYS A 2 -8.859 4.111 -2.272 1.00 40.32 C ATOM 31 NZ LYS A 2 -10.177 3.419 -2.267 1.00 72.42 N ATOM 0 H LYS A 2 -4.901 -0.722 -2.355 1.00 5.45 H new ATOM 0 HA LYS A 2 -5.337 1.068 -3.597 1.00 30.43 H new ATOM 0 HB2 LYS A 2 -6.950 1.395 -1.255 1.00 34.13 H new ATOM 0 HB3 LYS A 2 -6.307 2.975 -1.657 1.00 34.13 H new ATOM 0 HG2 LYS A 2 -7.197 1.716 -4.088 1.00 51.32 H new ATOM 0 HG3 LYS A 2 -8.468 1.570 -2.891 1.00 51.32 H new ATOM 0 HD2 LYS A 2 -7.047 4.203 -3.422 1.00 71.51 H new ATOM 0 HD3 LYS A 2 -8.453 3.703 -4.341 1.00 71.51 H new ATOM 0 HE2 LYS A 2 -8.371 3.969 -1.308 1.00 40.32 H new ATOM 0 HE3 LYS A 2 -9.012 5.183 -2.397 1.00 40.32 H new ATOM 0 HZ1 LYS A 2 -10.875 4.006 -1.768 1.00 72.42 H new ATOM 0 HZ2 LYS A 2 -10.492 3.264 -3.246 1.00 72.42 H new ATOM 0 HZ3 LYS A 2 -10.086 2.503 -1.784 1.00 72.42 H new ATOM 45 N LEU A 3 -4.024 3.292 -3.324 1.00 13.32 N ATOM 46 CA LEU A 3 -2.971 4.301 -3.307 1.00 45.04 C ATOM 47 C LEU A 3 -3.433 5.583 -3.992 1.00 71.14 C ATOM 48 O LEU A 3 -4.319 5.557 -4.847 1.00 1.22 O ATOM 49 CB LEU A 3 -1.714 3.766 -3.997 1.00 32.35 C ATOM 50 CG LEU A 3 -0.815 2.866 -3.148 1.00 71.41 C ATOM 51 CD1 LEU A 3 0.365 2.365 -3.967 1.00 55.11 C ATOM 52 CD2 LEU A 3 -0.331 3.609 -1.911 1.00 72.34 C ATOM 0 H LEU A 3 -4.696 3.397 -4.084 1.00 13.32 H new ATOM 0 HA LEU A 3 -2.739 4.530 -2.267 1.00 45.04 H new ATOM 0 HB2 LEU A 3 -2.019 3.209 -4.883 1.00 32.35 H new ATOM 0 HB3 LEU A 3 -1.123 4.615 -4.341 1.00 32.35 H new ATOM 0 HG LEU A 3 -1.398 2.004 -2.824 1.00 71.41 H new ATOM 0 HD11 LEU A 3 0.994 1.726 -3.346 1.00 55.11 H new ATOM 0 HD12 LEU A 3 -0.001 1.795 -4.821 1.00 55.11 H new ATOM 0 HD13 LEU A 3 0.949 3.215 -4.321 1.00 55.11 H new ATOM 0 HD21 LEU A 3 0.307 2.953 -1.319 1.00 72.34 H new ATOM 0 HD22 LEU A 3 0.235 4.490 -2.214 1.00 72.34 H new ATOM 0 HD23 LEU A 3 -1.189 3.917 -1.313 1.00 72.34 H new ATOM 64 N SER A 4 -2.826 6.703 -3.613 1.00 62.21 N ATOM 65 CA SER A 4 -3.176 7.995 -4.190 1.00 14.53 C ATOM 66 C SER A 4 -2.200 9.076 -3.735 1.00 65.25 C ATOM 67 O SER A 4 -1.214 8.790 -3.055 1.00 44.03 O ATOM 68 CB SER A 4 -4.603 8.383 -3.796 1.00 2.53 C ATOM 69 OG SER A 4 -5.277 9.010 -4.873 1.00 71.33 O ATOM 0 H SER A 4 -2.089 6.741 -2.909 1.00 62.21 H new ATOM 0 HA SER A 4 -3.116 7.909 -5.275 1.00 14.53 H new ATOM 0 HB2 SER A 4 -5.153 7.494 -3.487 1.00 2.53 H new ATOM 0 HB3 SER A 4 -4.577 9.055 -2.939 1.00 2.53 H new ATOM 0 HG SER A 4 -6.187 9.246 -4.596 1.00 71.33 H new ATOM 75 N ILE A 5 -2.481 10.317 -4.117 1.00 10.14 N ATOM 76 CA ILE A 5 -1.629 11.441 -3.748 1.00 63.32 C ATOM 77 C ILE A 5 -1.785 11.788 -2.272 1.00 10.24 C ATOM 78 O ILE A 5 -2.450 12.763 -1.920 1.00 4.14 O ATOM 79 CB ILE A 5 -1.945 12.688 -4.594 1.00 10.31 C ATOM 80 CG1 ILE A 5 -3.449 12.968 -4.587 1.00 13.22 C ATOM 81 CG2 ILE A 5 -1.442 12.505 -6.018 1.00 23.52 C ATOM 82 CD1 ILE A 5 -3.790 14.435 -4.449 1.00 12.45 C ATOM 0 H ILE A 5 -3.292 10.570 -4.682 1.00 10.14 H new ATOM 0 HA ILE A 5 -0.601 11.134 -3.939 1.00 63.32 H new ATOM 0 HB ILE A 5 -1.432 13.544 -4.156 1.00 10.31 H new ATOM 0 HG12 ILE A 5 -3.886 12.587 -5.510 1.00 13.22 H new ATOM 0 HG13 ILE A 5 -3.909 12.418 -3.766 1.00 13.22 H new ATOM 0 HG21 ILE A 5 -1.673 13.395 -6.603 1.00 23.52 H new ATOM 0 HG22 ILE A 5 -0.363 12.349 -6.006 1.00 23.52 H new ATOM 0 HG23 ILE A 5 -1.929 11.639 -6.467 1.00 23.52 H new ATOM 0 HD11 ILE A 5 -4.873 14.559 -4.452 1.00 12.45 H new ATOM 0 HD12 ILE A 5 -3.383 14.817 -3.512 1.00 12.45 H new ATOM 0 HD13 ILE A 5 -3.360 14.989 -5.284 1.00 12.45 H new ATOM 94 N TYR A 6 -1.167 10.986 -1.412 1.00 72.32 N ATOM 95 CA TYR A 6 -1.238 11.208 0.027 1.00 21.31 C ATOM 96 C TYR A 6 -0.452 10.140 0.782 1.00 1.22 C ATOM 97 O TYR A 6 0.130 10.410 1.833 1.00 74.43 O ATOM 98 CB TYR A 6 -2.695 11.209 0.493 1.00 2.42 C ATOM 99 CG TYR A 6 -3.019 12.323 1.463 1.00 51.44 C ATOM 100 CD1 TYR A 6 -2.351 12.431 2.676 1.00 11.02 C ATOM 101 CD2 TYR A 6 -3.994 13.268 1.166 1.00 70.34 C ATOM 102 CE1 TYR A 6 -2.644 13.447 3.566 1.00 74.35 C ATOM 103 CE2 TYR A 6 -4.293 14.288 2.048 1.00 21.41 C ATOM 104 CZ TYR A 6 -3.616 14.373 3.247 1.00 63.23 C ATOM 105 OH TYR A 6 -3.911 15.386 4.129 1.00 15.41 O ATOM 0 H TYR A 6 -0.611 10.176 -1.687 1.00 72.32 H new ATOM 0 HA TYR A 6 -0.794 12.180 0.241 1.00 21.31 H new ATOM 0 HB2 TYR A 6 -3.346 11.295 -0.377 1.00 2.42 H new ATOM 0 HB3 TYR A 6 -2.918 10.252 0.964 1.00 2.42 H new ATOM 0 HD1 TYR A 6 -1.589 11.708 2.928 1.00 11.02 H new ATOM 0 HD2 TYR A 6 -4.527 13.204 0.229 1.00 70.34 H new ATOM 0 HE1 TYR A 6 -2.115 13.516 4.505 1.00 74.35 H new ATOM 0 HE2 TYR A 6 -5.052 15.015 1.800 1.00 21.41 H new ATOM 0 HH TYR A 6 -4.617 15.952 3.753 1.00 15.41 H new ATOM 115 N GLU A 7 -0.440 8.928 0.238 1.00 65.54 N ATOM 116 CA GLU A 7 0.275 7.819 0.859 1.00 33.25 C ATOM 117 C GLU A 7 1.385 7.306 -0.054 1.00 13.14 C ATOM 118 O GLU A 7 2.258 6.552 0.376 1.00 12.02 O ATOM 119 CB GLU A 7 -0.694 6.681 1.192 1.00 44.55 C ATOM 120 CG GLU A 7 -1.280 6.771 2.590 1.00 34.42 C ATOM 121 CD GLU A 7 -1.558 5.408 3.195 1.00 65.35 C ATOM 122 OE1 GLU A 7 -2.205 4.580 2.519 1.00 42.41 O ATOM 123 OE2 GLU A 7 -1.128 5.168 4.342 1.00 2.42 O ATOM 0 H GLU A 7 -0.917 8.689 -0.631 1.00 65.54 H new ATOM 0 HA GLU A 7 0.727 8.184 1.781 1.00 33.25 H new ATOM 0 HB2 GLU A 7 -1.507 6.683 0.466 1.00 44.55 H new ATOM 0 HB3 GLU A 7 -0.174 5.729 1.086 1.00 44.55 H new ATOM 0 HG2 GLU A 7 -0.591 7.317 3.234 1.00 34.42 H new ATOM 0 HG3 GLU A 7 -2.206 7.345 2.556 1.00 34.42 H new ATOM 130 N ARG A 8 1.343 7.721 -1.316 1.00 24.44 N ATOM 131 CA ARG A 8 2.344 7.302 -2.290 1.00 52.53 C ATOM 132 C ARG A 8 3.618 8.130 -2.150 1.00 41.04 C ATOM 133 O ARG A 8 4.697 7.703 -2.563 1.00 33.15 O ATOM 134 CB ARG A 8 1.790 7.435 -3.710 1.00 40.11 C ATOM 135 CG ARG A 8 1.380 6.109 -4.330 1.00 54.41 C ATOM 136 CD ARG A 8 0.614 6.315 -5.628 1.00 31.43 C ATOM 137 NE ARG A 8 0.949 5.303 -6.627 1.00 11.42 N ATOM 138 CZ ARG A 8 2.125 5.238 -7.240 1.00 63.21 C ATOM 139 NH1 ARG A 8 3.074 6.120 -6.958 1.00 21.23 N ATOM 140 NH2 ARG A 8 2.355 4.288 -8.138 1.00 32.01 N ATOM 0 H ARG A 8 0.628 8.346 -1.688 1.00 24.44 H new ATOM 0 HA ARG A 8 2.587 6.257 -2.098 1.00 52.53 H new ATOM 0 HB2 ARG A 8 0.927 8.101 -3.694 1.00 40.11 H new ATOM 0 HB3 ARG A 8 2.543 7.905 -4.342 1.00 40.11 H new ATOM 0 HG2 ARG A 8 2.267 5.506 -4.522 1.00 54.41 H new ATOM 0 HG3 ARG A 8 0.762 5.552 -3.626 1.00 54.41 H new ATOM 0 HD2 ARG A 8 -0.457 6.285 -5.426 1.00 31.43 H new ATOM 0 HD3 ARG A 8 0.835 7.305 -6.026 1.00 31.43 H new ATOM 0 HE ARG A 8 0.241 4.609 -6.867 1.00 11.42 H new ATOM 0 HH11 ARG A 8 2.902 6.851 -6.268 1.00 21.23 H new ATOM 0 HH12 ARG A 8 3.976 6.067 -7.431 1.00 21.23 H new ATOM 0 HH21 ARG A 8 1.628 3.607 -8.358 1.00 32.01 H new ATOM 0 HH22 ARG A 8 3.259 4.239 -8.608 1.00 32.01 H new ATOM 154 N VAL A 9 3.486 9.317 -1.567 1.00 32.02 N ATOM 155 CA VAL A 9 4.626 10.204 -1.372 1.00 1.50 C ATOM 156 C VAL A 9 5.292 9.956 -0.023 1.00 72.12 C ATOM 157 O VAL A 9 6.407 10.413 0.224 1.00 41.53 O ATOM 158 CB VAL A 9 4.207 11.684 -1.461 1.00 3.04 C ATOM 159 CG1 VAL A 9 5.424 12.591 -1.353 1.00 72.21 C ATOM 160 CG2 VAL A 9 3.449 11.946 -2.753 1.00 41.20 C ATOM 0 H VAL A 9 2.600 9.687 -1.221 1.00 32.02 H new ATOM 0 HA VAL A 9 5.336 9.986 -2.170 1.00 1.50 H new ATOM 0 HB VAL A 9 3.543 11.907 -0.626 1.00 3.04 H new ATOM 0 HG11 VAL A 9 5.109 13.632 -1.418 1.00 72.21 H new ATOM 0 HG12 VAL A 9 5.921 12.421 -0.398 1.00 72.21 H new ATOM 0 HG13 VAL A 9 6.116 12.370 -2.166 1.00 72.21 H new ATOM 0 HG21 VAL A 9 3.161 12.996 -2.799 1.00 41.20 H new ATOM 0 HG22 VAL A 9 4.087 11.707 -3.604 1.00 41.20 H new ATOM 0 HG23 VAL A 9 2.555 11.323 -2.783 1.00 41.20 H new ATOM 170 N ALA A 10 4.600 9.227 0.847 1.00 52.43 N ATOM 171 CA ALA A 10 5.125 8.915 2.170 1.00 12.42 C ATOM 172 C ALA A 10 5.579 7.462 2.252 1.00 42.00 C ATOM 173 O ALA A 10 6.435 7.113 3.066 1.00 10.23 O ATOM 174 CB ALA A 10 4.077 9.204 3.235 1.00 31.50 C ATOM 0 H ALA A 10 3.675 8.842 0.659 1.00 52.43 H new ATOM 0 HA ALA A 10 5.993 9.550 2.348 1.00 12.42 H new ATOM 0 HB1 ALA A 10 4.483 8.966 4.218 1.00 31.50 H new ATOM 0 HB2 ALA A 10 3.804 10.259 3.200 1.00 31.50 H new ATOM 0 HB3 ALA A 10 3.193 8.594 3.050 1.00 31.50 H new ATOM 180 N LEU A 11 5.001 6.618 1.405 1.00 61.14 N ATOM 181 CA LEU A 11 5.346 5.201 1.381 1.00 24.34 C ATOM 182 C LEU A 11 6.547 4.948 0.475 1.00 21.43 C ATOM 183 O LEU A 11 7.275 3.970 0.650 1.00 74.21 O ATOM 184 CB LEU A 11 4.151 4.372 0.907 1.00 43.10 C ATOM 185 CG LEU A 11 3.007 4.210 1.908 1.00 22.34 C ATOM 186 CD1 LEU A 11 1.800 3.570 1.240 1.00 10.15 C ATOM 187 CD2 LEU A 11 3.458 3.383 3.104 1.00 41.02 C ATOM 0 H LEU A 11 4.291 6.890 0.725 1.00 61.14 H new ATOM 0 HA LEU A 11 5.609 4.900 2.395 1.00 24.34 H new ATOM 0 HB2 LEU A 11 3.753 4.830 0.002 1.00 43.10 H new ATOM 0 HB3 LEU A 11 4.509 3.380 0.631 1.00 43.10 H new ATOM 0 HG LEU A 11 2.718 5.199 2.264 1.00 22.34 H new ATOM 0 HD11 LEU A 11 0.996 3.463 1.968 1.00 10.15 H new ATOM 0 HD12 LEU A 11 1.463 4.200 0.417 1.00 10.15 H new ATOM 0 HD13 LEU A 11 2.075 2.588 0.856 1.00 10.15 H new ATOM 0 HD21 LEU A 11 2.631 3.278 3.806 1.00 41.02 H new ATOM 0 HD22 LEU A 11 3.774 2.396 2.766 1.00 41.02 H new ATOM 0 HD23 LEU A 11 4.292 3.882 3.598 1.00 41.02 H new ATOM 199 N PHE A 12 6.750 5.836 -0.492 1.00 12.23 N ATOM 200 CA PHE A 12 7.863 5.710 -1.425 1.00 23.01 C ATOM 201 C PHE A 12 9.109 6.406 -0.883 1.00 34.51 C ATOM 202 O PHE A 12 10.233 5.983 -1.146 1.00 64.24 O ATOM 203 CB PHE A 12 7.486 6.301 -2.785 1.00 2.22 C ATOM 204 CG PHE A 12 6.630 5.391 -3.618 1.00 35.15 C ATOM 205 CD1 PHE A 12 5.402 4.952 -3.148 1.00 53.43 C ATOM 206 CD2 PHE A 12 7.052 4.974 -4.870 1.00 13.14 C ATOM 207 CE1 PHE A 12 4.612 4.114 -3.912 1.00 50.12 C ATOM 208 CE2 PHE A 12 6.266 4.136 -5.638 1.00 51.13 C ATOM 209 CZ PHE A 12 5.044 3.706 -5.159 1.00 50.52 C ATOM 0 H PHE A 12 6.158 6.651 -0.650 1.00 12.23 H new ATOM 0 HA PHE A 12 8.084 4.650 -1.546 1.00 23.01 H new ATOM 0 HB2 PHE A 12 6.958 7.242 -2.629 1.00 2.22 H new ATOM 0 HB3 PHE A 12 8.397 6.534 -3.336 1.00 2.22 H new ATOM 0 HD1 PHE A 12 5.059 5.268 -2.174 1.00 53.43 H new ATOM 0 HD2 PHE A 12 8.006 5.308 -5.250 1.00 13.14 H new ATOM 0 HE1 PHE A 12 3.657 3.778 -3.534 1.00 50.12 H new ATOM 0 HE2 PHE A 12 6.607 3.818 -6.612 1.00 51.13 H new ATOM 0 HZ PHE A 12 4.428 3.052 -5.758 1.00 50.52 H new ATOM 219 N GLY A 13 8.898 7.477 -0.124 1.00 31.44 N ATOM 220 CA GLY A 13 10.011 8.215 0.443 1.00 24.32 C ATOM 221 C GLY A 13 10.619 7.516 1.643 1.00 24.02 C ATOM 222 O GLY A 13 11.757 7.794 2.022 1.00 1.44 O ATOM 0 H GLY A 13 7.976 7.847 0.108 1.00 31.44 H new ATOM 0 HA2 GLY A 13 10.777 8.353 -0.320 1.00 24.32 H new ATOM 0 HA3 GLY A 13 9.672 9.208 0.738 1.00 24.32 H new ATOM 226 N VAL A 14 9.859 6.606 2.244 1.00 2.12 N ATOM 227 CA VAL A 14 10.329 5.866 3.409 1.00 64.31 C ATOM 228 C VAL A 14 10.694 4.433 3.039 1.00 62.45 C ATOM 229 O VAL A 14 11.480 3.782 3.729 1.00 41.02 O ATOM 230 CB VAL A 14 9.268 5.842 4.525 1.00 71.43 C ATOM 231 CG1 VAL A 14 9.767 5.044 5.720 1.00 70.44 C ATOM 232 CG2 VAL A 14 8.896 7.258 4.937 1.00 43.03 C ATOM 0 H VAL A 14 8.915 6.364 1.943 1.00 2.12 H new ATOM 0 HA VAL A 14 11.217 6.382 3.774 1.00 64.31 H new ATOM 0 HB VAL A 14 8.373 5.353 4.140 1.00 71.43 H new ATOM 0 HG11 VAL A 14 9.004 5.038 6.498 1.00 70.44 H new ATOM 0 HG12 VAL A 14 9.978 4.020 5.411 1.00 70.44 H new ATOM 0 HG13 VAL A 14 10.677 5.501 6.108 1.00 70.44 H new ATOM 0 HG21 VAL A 14 8.145 7.222 5.726 1.00 43.03 H new ATOM 0 HG22 VAL A 14 9.783 7.775 5.303 1.00 43.03 H new ATOM 0 HG23 VAL A 14 8.493 7.793 4.077 1.00 43.03 H new ATOM 242 N LEU A 15 10.119 3.946 1.944 1.00 22.45 N ATOM 243 CA LEU A 15 10.384 2.588 1.481 1.00 40.15 C ATOM 244 C LEU A 15 11.114 2.603 0.141 1.00 3.05 C ATOM 245 O LEU A 15 11.207 1.582 -0.538 1.00 60.30 O ATOM 246 CB LEU A 15 9.075 1.808 1.352 1.00 72.42 C ATOM 247 CG LEU A 15 9.142 0.321 1.703 1.00 64.24 C ATOM 248 CD1 LEU A 15 9.091 0.125 3.210 1.00 53.22 C ATOM 249 CD2 LEU A 15 8.011 -0.439 1.025 1.00 3.01 C ATOM 0 H LEU A 15 9.467 4.471 1.361 1.00 22.45 H new ATOM 0 HA LEU A 15 11.022 2.097 2.216 1.00 40.15 H new ATOM 0 HB2 LEU A 15 8.330 2.279 1.993 1.00 72.42 H new ATOM 0 HB3 LEU A 15 8.718 1.903 0.326 1.00 72.42 H new ATOM 0 HG LEU A 15 10.089 -0.076 1.338 1.00 64.24 H new ATOM 0 HD11 LEU A 15 9.140 -0.939 3.440 1.00 53.22 H new ATOM 0 HD12 LEU A 15 9.936 0.635 3.672 1.00 53.22 H new ATOM 0 HD13 LEU A 15 8.161 0.538 3.599 1.00 53.22 H new ATOM 0 HD21 LEU A 15 8.075 -1.495 1.286 1.00 3.01 H new ATOM 0 HD22 LEU A 15 7.053 -0.040 1.359 1.00 3.01 H new ATOM 0 HD23 LEU A 15 8.094 -0.327 -0.056 1.00 3.01 H new ATOM 261 N GLY A 16 11.633 3.769 -0.231 1.00 5.21 N ATOM 262 CA GLY A 16 12.351 3.895 -1.486 1.00 72.22 C ATOM 263 C GLY A 16 13.447 4.940 -1.426 1.00 13.34 C ATOM 264 O GLY A 16 13.955 5.377 -2.458 1.00 12.13 O ATOM 0 H GLY A 16 11.569 4.629 0.314 1.00 5.21 H new ATOM 0 HA2 GLY A 16 12.787 2.931 -1.750 1.00 72.22 H new ATOM 0 HA3 GLY A 16 11.649 4.155 -2.278 1.00 72.22 H new ATOM 268 N ALA A 17 13.811 5.344 -0.213 1.00 32.02 N ATOM 269 CA ALA A 17 14.853 6.345 -0.022 1.00 24.52 C ATOM 270 C ALA A 17 16.190 5.689 0.306 1.00 64.50 C ATOM 271 O ALA A 17 17.237 6.115 -0.180 1.00 5.11 O ATOM 272 CB ALA A 17 14.456 7.317 1.079 1.00 25.21 C ATOM 0 H ALA A 17 13.399 4.993 0.652 1.00 32.02 H new ATOM 0 HA ALA A 17 14.967 6.897 -0.955 1.00 24.52 H new ATOM 0 HB1 ALA A 17 15.244 8.059 1.211 1.00 25.21 H new ATOM 0 HB2 ALA A 17 13.528 7.818 0.805 1.00 25.21 H new ATOM 0 HB3 ALA A 17 14.312 6.771 2.012 1.00 25.21 H new ATOM 278 N ALA A 18 16.147 4.649 1.133 1.00 4.55 N ATOM 279 CA ALA A 18 17.355 3.934 1.525 1.00 45.01 C ATOM 280 C ALA A 18 17.612 2.745 0.605 1.00 12.11 C ATOM 281 O ALA A 18 18.384 1.845 0.937 1.00 22.05 O ATOM 282 CB ALA A 18 17.250 3.472 2.971 1.00 43.22 C ATOM 0 H ALA A 18 15.288 4.283 1.544 1.00 4.55 H new ATOM 0 HA ALA A 18 18.198 4.619 1.435 1.00 45.01 H new ATOM 0 HB1 ALA A 18 18.159 2.940 3.250 1.00 43.22 H new ATOM 0 HB2 ALA A 18 17.123 4.338 3.621 1.00 43.22 H new ATOM 0 HB3 ALA A 18 16.393 2.807 3.079 1.00 43.22 H new ATOM 288 N LEU A 19 16.959 2.747 -0.552 1.00 21.21 N ATOM 289 CA LEU A 19 17.116 1.667 -1.520 1.00 51.24 C ATOM 290 C LEU A 19 17.734 2.183 -2.816 1.00 4.23 C ATOM 291 O LEU A 19 18.281 1.412 -3.604 1.00 70.54 O ATOM 292 CB LEU A 19 15.763 1.017 -1.812 1.00 35.51 C ATOM 293 CG LEU A 19 15.784 -0.491 -2.068 1.00 13.12 C ATOM 294 CD1 LEU A 19 14.463 -1.121 -1.653 1.00 64.30 C ATOM 295 CD2 LEU A 19 16.077 -0.779 -3.533 1.00 25.01 C ATOM 0 H LEU A 19 16.316 3.484 -0.842 1.00 21.21 H new ATOM 0 HA LEU A 19 17.786 0.922 -1.090 1.00 51.24 H new ATOM 0 HB2 LEU A 19 15.099 1.213 -0.970 1.00 35.51 H new ATOM 0 HB3 LEU A 19 15.327 1.507 -2.683 1.00 35.51 H new ATOM 0 HG LEU A 19 16.579 -0.932 -1.466 1.00 13.12 H new ATOM 0 HD11 LEU A 19 14.496 -2.194 -1.842 1.00 64.30 H new ATOM 0 HD12 LEU A 19 14.294 -0.945 -0.591 1.00 64.30 H new ATOM 0 HD13 LEU A 19 13.651 -0.676 -2.228 1.00 64.30 H new ATOM 0 HD21 LEU A 19 16.088 -1.857 -3.697 1.00 25.01 H new ATOM 0 HD22 LEU A 19 15.305 -0.325 -4.154 1.00 25.01 H new ATOM 0 HD23 LEU A 19 17.048 -0.362 -3.799 1.00 25.01 H new ATOM 307 N ILE A 20 17.646 3.492 -3.027 1.00 50.01 N ATOM 308 CA ILE A 20 18.200 4.111 -4.225 1.00 31.01 C ATOM 309 C ILE A 20 19.427 4.952 -3.892 1.00 3.25 C ATOM 310 O ILE A 20 19.422 6.171 -4.060 1.00 21.22 O ATOM 311 CB ILE A 20 17.159 4.999 -4.932 1.00 44.22 C ATOM 312 CG1 ILE A 20 15.844 4.239 -5.110 1.00 34.44 C ATOM 313 CG2 ILE A 20 17.691 5.469 -6.278 1.00 3.32 C ATOM 314 CD1 ILE A 20 15.990 2.954 -5.894 1.00 74.40 C ATOM 0 H ILE A 20 17.197 4.144 -2.384 1.00 50.01 H new ATOM 0 HA ILE A 20 18.489 3.301 -4.894 1.00 31.01 H new ATOM 0 HB ILE A 20 16.969 5.875 -4.311 1.00 44.22 H new ATOM 0 HG12 ILE A 20 15.430 4.011 -4.128 1.00 34.44 H new ATOM 0 HG13 ILE A 20 15.126 4.885 -5.616 1.00 34.44 H new ATOM 0 HG21 ILE A 20 16.944 6.095 -6.766 1.00 3.32 H new ATOM 0 HG22 ILE A 20 18.605 6.044 -6.127 1.00 3.32 H new ATOM 0 HG23 ILE A 20 17.906 4.605 -6.906 1.00 3.32 H new ATOM 0 HD11 ILE A 20 15.018 2.468 -5.981 1.00 74.40 H new ATOM 0 HD12 ILE A 20 16.375 3.177 -6.889 1.00 74.40 H new ATOM 0 HD13 ILE A 20 16.683 2.289 -5.378 1.00 74.40 H new ATOM 326 N GLY A 21 20.480 4.292 -3.419 1.00 22.22 N ATOM 327 CA GLY A 21 21.701 4.994 -3.071 1.00 4.31 C ATOM 328 C GLY A 21 22.717 4.093 -2.396 1.00 53.14 C ATOM 329 O GLY A 21 23.923 4.291 -2.538 1.00 30.00 O ATOM 0 H GLY A 21 20.509 3.283 -3.271 1.00 22.22 H new ATOM 0 HA2 GLY A 21 22.141 5.420 -3.973 1.00 4.31 H new ATOM 0 HA3 GLY A 21 21.462 5.826 -2.409 1.00 4.31 H new ATOM 333 N ALA A 22 22.228 3.101 -1.659 1.00 53.24 N ATOM 334 CA ALA A 22 23.101 2.166 -0.961 1.00 11.43 C ATOM 335 C ALA A 22 22.772 0.725 -1.333 1.00 70.32 C ATOM 336 O ALA A 22 23.115 -0.208 -0.606 1.00 44.20 O ATOM 337 CB ALA A 22 22.989 2.363 0.544 1.00 41.42 C ATOM 0 H ALA A 22 21.232 2.924 -1.530 1.00 53.24 H new ATOM 0 HA ALA A 22 24.127 2.367 -1.268 1.00 11.43 H new ATOM 0 HB1 ALA A 22 23.646 1.658 1.053 1.00 41.42 H new ATOM 0 HB2 ALA A 22 23.281 3.381 0.800 1.00 41.42 H new ATOM 0 HB3 ALA A 22 21.959 2.191 0.858 1.00 41.42 H new ATOM 343 N ILE A 23 22.105 0.550 -2.469 1.00 32.52 N ATOM 344 CA ILE A 23 21.730 -0.779 -2.937 1.00 62.00 C ATOM 345 C ILE A 23 22.053 -0.951 -4.417 1.00 75.35 C ATOM 346 O ILE A 23 22.884 -1.779 -4.790 1.00 11.41 O ATOM 347 CB ILE A 23 20.231 -1.052 -2.714 1.00 70.54 C ATOM 348 CG1 ILE A 23 19.823 -0.653 -1.295 1.00 32.21 C ATOM 349 CG2 ILE A 23 19.917 -2.519 -2.969 1.00 74.01 C ATOM 350 CD1 ILE A 23 20.524 -1.450 -0.218 1.00 24.34 C ATOM 0 H ILE A 23 21.813 1.311 -3.082 1.00 32.52 H new ATOM 0 HA ILE A 23 22.311 -1.495 -2.355 1.00 62.00 H new ATOM 0 HB ILE A 23 19.658 -0.450 -3.419 1.00 70.54 H new ATOM 0 HG12 ILE A 23 20.036 0.406 -1.149 1.00 32.21 H new ATOM 0 HG13 ILE A 23 18.746 -0.780 -1.186 1.00 32.21 H new ATOM 0 HG21 ILE A 23 18.854 -2.697 -2.807 1.00 74.01 H new ATOM 0 HG22 ILE A 23 20.175 -2.773 -3.997 1.00 74.01 H new ATOM 0 HG23 ILE A 23 20.497 -3.139 -2.285 1.00 74.01 H new ATOM 0 HD11 ILE A 23 20.186 -1.113 0.762 1.00 24.34 H new ATOM 0 HD12 ILE A 23 20.291 -2.508 -0.338 1.00 24.34 H new ATOM 0 HD13 ILE A 23 21.601 -1.304 -0.300 1.00 24.34 H new ATOM 362 N ALA A 24 21.390 -0.163 -5.257 1.00 52.14 N ATOM 363 CA ALA A 24 21.608 -0.225 -6.697 1.00 64.21 C ATOM 364 C ALA A 24 21.629 1.171 -7.310 1.00 70.22 C ATOM 365 O ALA A 24 20.740 1.554 -8.071 1.00 11.33 O ATOM 366 CB ALA A 24 20.535 -1.078 -7.357 1.00 41.05 C ATOM 0 H ALA A 24 20.697 0.526 -4.965 1.00 52.14 H new ATOM 0 HA ALA A 24 22.581 -0.685 -6.873 1.00 64.21 H new ATOM 0 HB1 ALA A 24 20.710 -1.115 -8.432 1.00 41.05 H new ATOM 0 HB2 ALA A 24 20.570 -2.088 -6.948 1.00 41.05 H new ATOM 0 HB3 ALA A 24 19.554 -0.643 -7.164 1.00 41.05 H new ATOM 372 N PRO A 25 22.667 1.951 -6.973 1.00 34.12 N ATOM 373 CA PRO A 25 22.828 3.317 -7.479 1.00 55.13 C ATOM 374 C PRO A 25 23.162 3.348 -8.967 1.00 14.32 C ATOM 375 O PRO A 25 24.027 2.609 -9.435 1.00 62.42 O ATOM 376 CB PRO A 25 23.997 3.865 -6.657 1.00 73.21 C ATOM 377 CG PRO A 25 24.772 2.659 -6.251 1.00 42.24 C ATOM 378 CD PRO A 25 23.763 1.559 -6.071 1.00 41.03 C ATOM 0 HA PRO A 25 21.911 3.898 -7.381 1.00 55.13 H new ATOM 0 HB2 PRO A 25 24.608 4.549 -7.245 1.00 73.21 H new ATOM 0 HB3 PRO A 25 23.644 4.420 -5.788 1.00 73.21 H new ATOM 0 HG2 PRO A 25 25.507 2.394 -7.011 1.00 42.24 H new ATOM 0 HG3 PRO A 25 25.320 2.841 -5.327 1.00 42.24 H new ATOM 0 HD2 PRO A 25 24.176 0.587 -6.339 1.00 41.03 H new ATOM 0 HD3 PRO A 25 23.426 1.488 -5.037 1.00 41.03 H new ATOM 386 N LYS A 26 22.470 4.209 -9.706 1.00 3.53 N ATOM 387 CA LYS A 26 22.694 4.339 -11.141 1.00 2.24 C ATOM 388 C LYS A 26 24.084 4.899 -11.426 1.00 1.20 C ATOM 389 O LYS A 26 24.556 4.868 -12.563 1.00 0.23 O ATOM 390 CB LYS A 26 21.630 5.245 -11.764 1.00 11.32 C ATOM 391 CG LYS A 26 21.561 6.625 -11.133 1.00 50.42 C ATOM 392 CD LYS A 26 20.145 7.176 -11.150 1.00 51.13 C ATOM 393 CE LYS A 26 19.563 7.261 -9.748 1.00 11.14 C ATOM 394 NZ LYS A 26 19.973 8.512 -9.052 1.00 3.03 N ATOM 0 H LYS A 26 21.749 4.827 -9.334 1.00 3.53 H new ATOM 0 HA LYS A 26 22.623 3.346 -11.586 1.00 2.24 H new ATOM 0 HB2 LYS A 26 21.834 5.352 -12.829 1.00 11.32 H new ATOM 0 HB3 LYS A 26 20.656 4.764 -11.673 1.00 11.32 H new ATOM 0 HG2 LYS A 26 21.920 6.574 -10.105 1.00 50.42 H new ATOM 0 HG3 LYS A 26 22.223 7.305 -11.669 1.00 50.42 H new ATOM 0 HD2 LYS A 26 20.144 8.166 -11.606 1.00 51.13 H new ATOM 0 HD3 LYS A 26 19.513 6.539 -11.769 1.00 51.13 H new ATOM 0 HE2 LYS A 26 18.475 7.216 -9.803 1.00 11.14 H new ATOM 0 HE3 LYS A 26 19.889 6.398 -9.167 1.00 11.14 H new ATOM 0 HZ1 LYS A 26 19.556 8.532 -8.100 1.00 3.03 H new ATOM 0 HZ2 LYS A 26 21.010 8.543 -8.977 1.00 3.03 H new ATOM 0 HZ3 LYS A 26 19.640 9.335 -9.593 1.00 3.03 H new ATOM 408 N LYS A 27 24.736 5.410 -10.387 1.00 21.41 N ATOM 409 CA LYS A 27 26.073 5.974 -10.524 1.00 44.24 C ATOM 410 C LYS A 27 26.996 5.014 -11.268 1.00 74.43 C ATOM 411 O LYS A 27 27.845 5.436 -12.053 1.00 23.10 O ATOM 412 CB LYS A 27 26.658 6.295 -9.147 1.00 11.21 C ATOM 413 CG LYS A 27 27.141 5.070 -8.391 1.00 23.13 C ATOM 414 CD LYS A 27 27.688 5.439 -7.022 1.00 11.11 C ATOM 415 CE LYS A 27 26.628 6.107 -6.160 1.00 35.12 C ATOM 416 NZ LYS A 27 26.455 5.411 -4.854 1.00 40.15 N ATOM 0 H LYS A 27 24.359 5.445 -9.440 1.00 21.41 H new ATOM 0 HA LYS A 27 25.993 6.895 -11.102 1.00 44.24 H new ATOM 0 HB2 LYS A 27 27.490 6.989 -9.268 1.00 11.21 H new ATOM 0 HB3 LYS A 27 25.902 6.805 -8.550 1.00 11.21 H new ATOM 0 HG2 LYS A 27 26.318 4.364 -8.277 1.00 23.13 H new ATOM 0 HG3 LYS A 27 27.915 4.566 -8.970 1.00 23.13 H new ATOM 0 HD2 LYS A 27 28.054 4.542 -6.521 1.00 11.11 H new ATOM 0 HD3 LYS A 27 28.540 6.109 -7.138 1.00 11.11 H new ATOM 0 HE2 LYS A 27 26.905 7.146 -5.984 1.00 35.12 H new ATOM 0 HE3 LYS A 27 25.678 6.117 -6.695 1.00 35.12 H new ATOM 0 HZ1 LYS A 27 25.458 5.464 -4.562 1.00 40.15 H new ATOM 0 HZ2 LYS A 27 26.735 4.414 -4.952 1.00 40.15 H new ATOM 0 HZ3 LYS A 27 27.051 5.869 -4.135 1.00 40.15 H new TER 430 LYS A 27