USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 161:sc= -0.0215 (180deg=-0.157) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -85:sc= 0.473 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 4.007 -0.203 -0.748 1.00 4.13 N ATOM 9 CA ILE A 2 5.373 0.242 -0.502 1.00 4.11 C ATOM 10 C ILE A 2 6.102 0.528 -1.810 1.00 64.45 C ATOM 11 O ILE A 2 7.068 1.289 -1.842 1.00 1.21 O ATOM 12 CB ILE A 2 6.171 -0.804 0.299 1.00 32.12 C ATOM 13 CG1 ILE A 2 5.407 -1.200 1.564 1.00 30.14 C ATOM 14 CG2 ILE A 2 7.548 -0.263 0.653 1.00 61.21 C ATOM 15 CD1 ILE A 2 4.982 -2.652 1.584 1.00 54.40 C ATOM 0 HA ILE A 2 5.305 1.160 0.082 1.00 4.11 H new ATOM 0 HB ILE A 2 6.300 -1.693 -0.319 1.00 32.12 H new ATOM 0 HG12 ILE A 2 6.033 -1.001 2.434 1.00 30.14 H new ATOM 0 HG13 ILE A 2 4.523 -0.570 1.657 1.00 30.14 H new ATOM 0 HG21 ILE A 2 8.099 -1.014 1.219 1.00 61.21 H new ATOM 0 HG22 ILE A 2 8.092 -0.026 -0.261 1.00 61.21 H new ATOM 0 HG23 ILE A 2 7.441 0.639 1.256 1.00 61.21 H new ATOM 0 HD11 ILE A 2 4.446 -2.861 2.510 1.00 54.40 H new ATOM 0 HD12 ILE A 2 4.330 -2.852 0.734 1.00 54.40 H new ATOM 0 HD13 ILE A 2 5.864 -3.290 1.523 1.00 54.40 H new ATOM 27 N GLY A 3 5.632 -0.088 -2.891 1.00 35.33 N ATOM 28 CA GLY A 3 6.249 0.114 -4.188 1.00 63.43 C ATOM 29 C GLY A 3 6.293 1.575 -4.588 1.00 71.05 C ATOM 30 O GLY A 3 7.054 1.961 -5.476 1.00 54.32 O ATOM 0 H GLY A 3 4.834 -0.724 -2.891 1.00 35.33 H new ATOM 0 HA2 GLY A 3 7.263 -0.285 -4.171 1.00 63.43 H new ATOM 0 HA3 GLY A 3 5.698 -0.449 -4.941 1.00 63.43 H new ATOM 34 N LYS A 4 5.474 2.391 -3.934 1.00 33.23 N ATOM 35 CA LYS A 4 5.420 3.818 -4.225 1.00 44.44 C ATOM 36 C LYS A 4 6.553 4.560 -3.523 1.00 31.05 C ATOM 37 O LYS A 4 7.109 5.517 -4.061 1.00 20.41 O ATOM 38 CB LYS A 4 4.072 4.398 -3.794 1.00 15.14 C ATOM 39 CG LYS A 4 3.898 4.478 -2.287 1.00 5.53 C ATOM 40 CD LYS A 4 4.292 5.845 -1.752 1.00 40.43 C ATOM 41 CE LYS A 4 3.894 6.009 -0.293 1.00 43.14 C ATOM 42 NZ LYS A 4 2.463 6.394 -0.149 1.00 20.25 N ATOM 0 H LYS A 4 4.837 2.087 -3.197 1.00 33.23 H new ATOM 0 HA LYS A 4 5.536 3.948 -5.301 1.00 44.44 H new ATOM 0 HB2 LYS A 4 3.964 5.397 -4.217 1.00 15.14 H new ATOM 0 HB3 LYS A 4 3.272 3.786 -4.212 1.00 15.14 H new ATOM 0 HG2 LYS A 4 2.860 4.270 -2.028 1.00 5.53 H new ATOM 0 HG3 LYS A 4 4.506 3.710 -1.808 1.00 5.53 H new ATOM 0 HD2 LYS A 4 5.369 5.980 -1.854 1.00 40.43 H new ATOM 0 HD3 LYS A 4 3.815 6.622 -2.350 1.00 40.43 H new ATOM 0 HE2 LYS A 4 4.074 5.075 0.240 1.00 43.14 H new ATOM 0 HE3 LYS A 4 4.523 6.768 0.172 1.00 43.14 H new ATOM 0 HZ1 LYS A 4 2.231 6.496 0.860 1.00 20.25 H new ATOM 0 HZ2 LYS A 4 2.296 7.298 -0.636 1.00 20.25 H new ATOM 0 HZ3 LYS A 4 1.861 5.658 -0.570 1.00 20.25 H new ATOM 56 N ALA A 5 6.890 4.111 -2.318 1.00 1.21 N ATOM 57 CA ALA A 5 7.959 4.730 -1.544 1.00 14.24 C ATOM 58 C ALA A 5 9.326 4.233 -2.000 1.00 1.22 C ATOM 59 O ALA A 5 10.281 5.006 -2.089 1.00 40.10 O ATOM 60 CB ALA A 5 7.763 4.455 -0.060 1.00 12.00 C ATOM 0 H ALA A 5 6.438 3.321 -1.857 1.00 1.21 H new ATOM 0 HA ALA A 5 7.919 5.806 -1.712 1.00 14.24 H new ATOM 0 HB1 ALA A 5 8.568 4.923 0.506 1.00 12.00 H new ATOM 0 HB2 ALA A 5 6.806 4.866 0.263 1.00 12.00 H new ATOM 0 HB3 ALA A 5 7.774 3.379 0.115 1.00 12.00 H new ATOM 66 N LEU A 6 9.414 2.939 -2.287 1.00 4.21 N ATOM 67 CA LEU A 6 10.666 2.338 -2.734 1.00 3.23 C ATOM 68 C LEU A 6 11.073 2.880 -4.100 1.00 60.24 C ATOM 69 O LEU A 6 12.259 3.050 -4.385 1.00 54.14 O ATOM 70 CB LEU A 6 10.531 0.816 -2.795 1.00 73.24 C ATOM 71 CG LEU A 6 11.815 0.018 -2.570 1.00 24.24 C ATOM 72 CD1 LEU A 6 12.823 0.306 -3.672 1.00 22.44 C ATOM 73 CD2 LEU A 6 12.409 0.337 -1.205 1.00 54.01 C ATOM 0 H LEU A 6 8.634 2.286 -2.218 1.00 4.21 H new ATOM 0 HA LEU A 6 11.443 2.598 -2.015 1.00 3.23 H new ATOM 0 HB2 LEU A 6 9.799 0.506 -2.049 1.00 73.24 H new ATOM 0 HB3 LEU A 6 10.126 0.546 -3.770 1.00 73.24 H new ATOM 0 HG LEU A 6 11.570 -1.044 -2.599 1.00 24.24 H new ATOM 0 HD11 LEU A 6 13.731 -0.271 -3.495 1.00 22.44 H new ATOM 0 HD12 LEU A 6 12.398 0.027 -4.636 1.00 22.44 H new ATOM 0 HD13 LEU A 6 13.064 1.369 -3.676 1.00 22.44 H new ATOM 0 HD21 LEU A 6 13.323 -0.240 -1.062 1.00 54.01 H new ATOM 0 HD22 LEU A 6 12.639 1.401 -1.148 1.00 54.01 H new ATOM 0 HD23 LEU A 6 11.691 0.079 -0.426 1.00 54.01 H new ATOM 85 N LYS A 7 10.082 3.151 -4.942 1.00 74.05 N ATOM 86 CA LYS A 7 10.334 3.677 -6.279 1.00 23.03 C ATOM 87 C LYS A 7 10.935 5.077 -6.208 1.00 10.35 C ATOM 88 O LYS A 7 11.841 5.415 -6.970 1.00 54.21 O ATOM 89 CB LYS A 7 9.038 3.707 -7.091 1.00 14.42 C ATOM 90 CG LYS A 7 8.823 2.467 -7.941 1.00 1.11 C ATOM 91 CD LYS A 7 7.388 2.368 -8.431 1.00 42.30 C ATOM 92 CE LYS A 7 6.850 0.952 -8.297 1.00 14.21 C ATOM 93 NZ LYS A 7 5.391 0.940 -7.997 1.00 60.30 N ATOM 0 H LYS A 7 9.095 3.015 -4.722 1.00 74.05 H new ATOM 0 HA LYS A 7 11.049 3.018 -6.773 1.00 23.03 H new ATOM 0 HB2 LYS A 7 8.195 3.821 -6.410 1.00 14.42 H new ATOM 0 HB3 LYS A 7 9.045 4.584 -7.738 1.00 14.42 H new ATOM 0 HG2 LYS A 7 9.499 2.489 -8.795 1.00 1.11 H new ATOM 0 HG3 LYS A 7 9.072 1.579 -7.360 1.00 1.11 H new ATOM 0 HD2 LYS A 7 6.760 3.053 -7.861 1.00 42.30 H new ATOM 0 HD3 LYS A 7 7.336 2.681 -9.474 1.00 42.30 H new ATOM 0 HE2 LYS A 7 7.036 0.404 -9.221 1.00 14.21 H new ATOM 0 HE3 LYS A 7 7.388 0.432 -7.504 1.00 14.21 H new ATOM 0 HZ1 LYS A 7 5.062 -0.043 -7.913 1.00 60.30 H new ATOM 0 HZ2 LYS A 7 5.216 1.441 -7.103 1.00 60.30 H new ATOM 0 HZ3 LYS A 7 4.875 1.413 -8.766 1.00 60.30 H new ATOM 107 N LYS A 8 10.426 5.888 -5.286 1.00 42.21 N ATOM 108 CA LYS A 8 10.914 7.251 -5.113 1.00 12.43 C ATOM 109 C LYS A 8 12.201 7.269 -4.295 1.00 21.23 C ATOM 110 O LYS A 8 13.031 8.165 -4.445 1.00 62.25 O ATOM 111 CB LYS A 8 9.850 8.112 -4.427 1.00 50.15 C ATOM 112 CG LYS A 8 9.431 7.591 -3.064 1.00 24.43 C ATOM 113 CD LYS A 8 8.518 8.572 -2.348 1.00 22.42 C ATOM 114 CE LYS A 8 8.826 8.635 -0.860 1.00 13.14 C ATOM 115 NZ LYS A 8 10.136 9.291 -0.591 1.00 74.34 N ATOM 0 H LYS A 8 9.676 5.625 -4.647 1.00 42.21 H new ATOM 0 HA LYS A 8 11.126 7.662 -6.100 1.00 12.43 H new ATOM 0 HB2 LYS A 8 10.232 9.127 -4.317 1.00 50.15 H new ATOM 0 HB3 LYS A 8 8.972 8.170 -5.070 1.00 50.15 H new ATOM 0 HG2 LYS A 8 8.920 6.635 -3.180 1.00 24.43 H new ATOM 0 HG3 LYS A 8 10.317 7.407 -2.456 1.00 24.43 H new ATOM 0 HD2 LYS A 8 8.632 9.563 -2.787 1.00 22.42 H new ATOM 0 HD3 LYS A 8 7.479 8.276 -2.493 1.00 22.42 H new ATOM 0 HE2 LYS A 8 8.034 9.182 -0.348 1.00 13.14 H new ATOM 0 HE3 LYS A 8 8.834 7.626 -0.448 1.00 13.14 H new ATOM 0 HZ1 LYS A 8 10.170 9.605 0.400 1.00 74.34 H new ATOM 0 HZ2 LYS A 8 10.906 8.614 -0.767 1.00 74.34 H new ATOM 0 HZ3 LYS A 8 10.248 10.113 -1.218 1.00 74.34 H new ATOM 129 N ALA A 9 12.361 6.272 -3.430 1.00 11.52 N ATOM 130 CA ALA A 9 13.549 6.172 -2.591 1.00 52.11 C ATOM 131 C ALA A 9 14.812 6.065 -3.439 1.00 11.52 C ATOM 132 O ALA A 9 15.915 6.337 -2.965 1.00 3.22 O ATOM 133 CB ALA A 9 13.436 4.977 -1.657 1.00 34.34 C ATOM 0 H ALA A 9 11.683 5.523 -3.292 1.00 11.52 H new ATOM 0 HA ALA A 9 13.619 7.081 -1.994 1.00 52.11 H new ATOM 0 HB1 ALA A 9 14.330 4.914 -1.036 1.00 34.34 H new ATOM 0 HB2 ALA A 9 12.559 5.095 -1.020 1.00 34.34 H new ATOM 0 HB3 ALA A 9 13.338 4.064 -2.244 1.00 34.34 H new ATOM 139 N LYS A 10 14.644 5.668 -4.695 1.00 73.43 N ATOM 140 CA LYS A 10 15.770 5.525 -5.611 1.00 12.25 C ATOM 141 C LYS A 10 16.613 6.796 -5.637 1.00 64.31 C ATOM 142 O LYS A 10 17.832 6.741 -5.801 1.00 64.11 O ATOM 143 CB LYS A 10 15.270 5.203 -7.021 1.00 30.45 C ATOM 144 CG LYS A 10 14.668 6.397 -7.740 1.00 72.24 C ATOM 145 CD LYS A 10 13.870 5.968 -8.961 1.00 3.33 C ATOM 146 CE LYS A 10 14.780 5.656 -10.139 1.00 54.24 C ATOM 147 NZ LYS A 10 14.125 5.963 -11.441 1.00 43.53 N ATOM 0 H LYS A 10 13.738 5.439 -5.103 1.00 73.43 H new ATOM 0 HA LYS A 10 16.393 4.703 -5.257 1.00 12.25 H new ATOM 0 HB2 LYS A 10 16.100 4.814 -7.612 1.00 30.45 H new ATOM 0 HB3 LYS A 10 14.523 4.411 -6.961 1.00 30.45 H new ATOM 0 HG2 LYS A 10 14.021 6.947 -7.056 1.00 72.24 H new ATOM 0 HG3 LYS A 10 15.463 7.078 -8.044 1.00 72.24 H new ATOM 0 HD2 LYS A 10 13.274 5.089 -8.717 1.00 3.33 H new ATOM 0 HD3 LYS A 10 13.173 6.759 -9.238 1.00 3.33 H new ATOM 0 HE2 LYS A 10 15.700 6.233 -10.050 1.00 54.24 H new ATOM 0 HE3 LYS A 10 15.060 4.603 -10.113 1.00 54.24 H new ATOM 0 HZ1 LYS A 10 14.777 5.737 -12.219 1.00 43.53 H new ATOM 0 HZ2 LYS A 10 13.260 5.394 -11.537 1.00 43.53 H new ATOM 0 HZ3 LYS A 10 13.880 6.973 -11.477 1.00 43.53 H new ATOM 161 N LYS A 11 15.957 7.940 -5.473 1.00 64.54 N ATOM 162 CA LYS A 11 16.647 9.224 -5.476 1.00 15.54 C ATOM 163 C LYS A 11 17.380 9.451 -4.158 1.00 23.44 C ATOM 164 O LYS A 11 18.438 10.079 -4.125 1.00 34.35 O ATOM 165 CB LYS A 11 15.650 10.360 -5.718 1.00 41.43 C ATOM 166 CG LYS A 11 14.751 10.646 -4.528 1.00 21.43 C ATOM 167 CD LYS A 11 13.366 11.088 -4.968 1.00 50.43 C ATOM 168 CE LYS A 11 12.391 11.113 -3.801 1.00 60.41 C ATOM 169 NZ LYS A 11 12.574 12.321 -2.951 1.00 14.52 N ATOM 0 H LYS A 11 14.948 8.004 -5.336 1.00 64.54 H new ATOM 0 HA LYS A 11 17.380 9.212 -6.282 1.00 15.54 H new ATOM 0 HB2 LYS A 11 16.200 11.266 -5.973 1.00 41.43 H new ATOM 0 HB3 LYS A 11 15.030 10.110 -6.579 1.00 41.43 H new ATOM 0 HG2 LYS A 11 14.669 9.752 -3.910 1.00 21.43 H new ATOM 0 HG3 LYS A 11 15.202 11.422 -3.909 1.00 21.43 H new ATOM 0 HD2 LYS A 11 13.425 12.080 -5.415 1.00 50.43 H new ATOM 0 HD3 LYS A 11 12.995 10.412 -5.739 1.00 50.43 H new ATOM 0 HE2 LYS A 11 11.370 11.088 -4.181 1.00 60.41 H new ATOM 0 HE3 LYS A 11 12.528 10.218 -3.194 1.00 60.41 H new ATOM 0 HZ1 LYS A 11 11.891 12.301 -2.167 1.00 14.52 H new ATOM 0 HZ2 LYS A 11 13.541 12.333 -2.568 1.00 14.52 H new ATOM 0 HZ3 LYS A 11 12.418 13.175 -3.524 1.00 14.52 H new ATOM 190 N ILE A 13 18.769 7.197 -2.456 1.00 22.44 N ATOM 191 CA ILE A 13 19.684 6.077 -2.267 1.00 54.23 C ATOM 192 C ILE A 13 20.944 6.515 -1.530 1.00 3.43 C ATOM 193 O ILE A 13 21.424 5.822 -0.634 1.00 5.42 O ATOM 194 CB ILE A 13 20.084 5.444 -3.613 1.00 54.52 C ATOM 195 CG1 ILE A 13 21.126 4.346 -3.395 1.00 71.33 C ATOM 196 CG2 ILE A 13 20.618 6.508 -4.561 1.00 14.33 C ATOM 197 CD1 ILE A 13 22.549 4.813 -3.606 1.00 62.44 C ATOM 0 HA ILE A 13 19.155 5.335 -1.668 1.00 54.23 H new ATOM 0 HB ILE A 13 19.199 4.995 -4.064 1.00 54.52 H new ATOM 0 HG12 ILE A 13 21.026 3.958 -2.381 1.00 71.33 H new ATOM 0 HG13 ILE A 13 20.919 3.520 -4.075 1.00 71.33 H new ATOM 0 HG21 ILE A 13 20.896 6.045 -5.508 1.00 14.33 H new ATOM 0 HG22 ILE A 13 19.847 7.259 -4.737 1.00 14.33 H new ATOM 0 HG23 ILE A 13 21.493 6.983 -4.118 1.00 14.33 H new ATOM 0 HD11 ILE A 13 23.234 3.982 -3.435 1.00 62.44 H new ATOM 0 HD12 ILE A 13 22.666 5.174 -4.628 1.00 62.44 H new ATOM 0 HD13 ILE A 13 22.775 5.619 -2.908 1.00 62.44 H new ATOM 209 N GLY A 14 21.475 7.673 -1.912 1.00 63.12 N ATOM 210 CA GLY A 14 22.675 8.185 -1.276 1.00 13.12 C ATOM 211 C GLY A 14 22.545 8.258 0.233 1.00 54.34 C ATOM 212 O GLY A 14 23.545 8.273 0.949 1.00 43.34 O ATOM 0 H GLY A 14 21.095 8.265 -2.650 1.00 63.12 H new ATOM 0 HA2 GLY A 14 23.520 7.547 -1.534 1.00 13.12 H new ATOM 0 HA3 GLY A 14 22.894 9.178 -1.667 1.00 13.12 H new ATOM 216 N ALA A 15 21.308 8.306 0.717 1.00 72.33 N ATOM 217 CA ALA A 15 21.050 8.378 2.150 1.00 65.44 C ATOM 218 C ALA A 15 21.398 7.061 2.836 1.00 2.35 C ATOM 219 O ALA A 15 21.708 7.034 4.028 1.00 74.23 O ATOM 220 CB ALA A 15 19.596 8.741 2.407 1.00 53.30 C ATOM 0 H ALA A 15 20.469 8.296 0.137 1.00 72.33 H new ATOM 0 HA ALA A 15 21.686 9.157 2.571 1.00 65.44 H new ATOM 0 HB1 ALA A 15 19.418 8.791 3.481 1.00 53.30 H new ATOM 0 HB2 ALA A 15 19.378 9.710 1.957 1.00 53.30 H new ATOM 0 HB3 ALA A 15 18.948 7.983 1.967 1.00 53.30 H new ATOM 226 N VAL A 16 21.345 5.971 2.078 1.00 54.01 N ATOM 227 CA VAL A 16 21.654 4.651 2.614 1.00 63.12 C ATOM 228 C VAL A 16 23.071 4.604 3.175 1.00 0.20 C ATOM 229 O VAL A 16 23.396 3.750 4.001 1.00 14.12 O ATOM 230 CB VAL A 16 21.504 3.559 1.538 1.00 72.00 C ATOM 231 CG1 VAL A 16 22.697 3.570 0.595 1.00 3.10 C ATOM 232 CG2 VAL A 16 21.338 2.193 2.186 1.00 64.42 C ATOM 0 H VAL A 16 21.091 5.976 1.090 1.00 54.01 H new ATOM 0 HA VAL A 16 20.941 4.461 3.417 1.00 63.12 H new ATOM 0 HB VAL A 16 20.609 3.770 0.953 1.00 72.00 H new ATOM 0 HG11 VAL A 16 22.573 2.792 -0.158 1.00 3.10 H new ATOM 0 HG12 VAL A 16 22.765 4.541 0.105 1.00 3.10 H new ATOM 0 HG13 VAL A 16 23.610 3.385 1.161 1.00 3.10 H new ATOM 0 HG21 VAL A 16 21.233 1.433 1.412 1.00 64.42 H new ATOM 0 HG22 VAL A 16 22.213 1.971 2.796 1.00 64.42 H new ATOM 0 HG23 VAL A 16 20.448 2.195 2.815 1.00 64.42 H new ATOM 242 N LEU A 17 23.912 5.528 2.722 1.00 75.31 N ATOM 243 CA LEU A 17 25.295 5.593 3.179 1.00 3.12 C ATOM 244 C LEU A 17 25.518 6.812 4.068 1.00 11.34 C ATOM 245 O LEU A 17 26.435 6.836 4.890 1.00 53.52 O ATOM 246 CB LEU A 17 26.247 5.640 1.982 1.00 31.04 C ATOM 247 CG LEU A 17 27.099 4.391 1.753 1.00 75.12 C ATOM 248 CD1 LEU A 17 27.522 4.294 0.295 1.00 1.14 C ATOM 249 CD2 LEU A 17 28.317 4.401 2.665 1.00 52.03 C ATOM 0 H LEU A 17 23.660 6.242 2.039 1.00 75.31 H new ATOM 0 HA LEU A 17 25.501 4.697 3.764 1.00 3.12 H new ATOM 0 HB2 LEU A 17 25.659 5.824 1.083 1.00 31.04 H new ATOM 0 HB3 LEU A 17 26.914 6.493 2.107 1.00 31.04 H new ATOM 0 HG LEU A 17 26.498 3.515 1.995 1.00 75.12 H new ATOM 0 HD11 LEU A 17 28.128 3.399 0.151 1.00 1.14 H new ATOM 0 HD12 LEU A 17 26.636 4.239 -0.338 1.00 1.14 H new ATOM 0 HD13 LEU A 17 28.106 5.174 0.026 1.00 1.14 H new ATOM 0 HD21 LEU A 17 28.911 3.505 2.488 1.00 52.03 H new ATOM 0 HD22 LEU A 17 28.921 5.284 2.456 1.00 52.03 H new ATOM 0 HD23 LEU A 17 27.992 4.422 3.705 1.00 52.03 H new ATOM 261 N LYS A 18 24.672 7.823 3.900 1.00 33.15 N ATOM 262 CA LYS A 18 24.772 9.045 4.689 1.00 25.15 C ATOM 263 C LYS A 18 24.452 8.774 6.156 1.00 63.30 C ATOM 264 O LYS A 18 25.113 9.297 7.053 1.00 25.42 O ATOM 265 CB LYS A 18 23.824 10.112 4.138 1.00 30.03 C ATOM 266 CG LYS A 18 24.119 10.504 2.701 1.00 71.12 C ATOM 267 CD LYS A 18 24.723 11.896 2.615 1.00 70.51 C ATOM 268 CE LYS A 18 26.178 11.900 3.059 1.00 72.01 C ATOM 269 NZ LYS A 18 26.439 12.941 4.092 1.00 64.45 N ATOM 0 H LYS A 18 23.909 7.820 3.224 1.00 33.15 H new ATOM 0 HA LYS A 18 25.797 9.408 4.620 1.00 25.15 H new ATOM 0 HB2 LYS A 18 22.800 9.744 4.203 1.00 30.03 H new ATOM 0 HB3 LYS A 18 23.884 11.000 4.768 1.00 30.03 H new ATOM 0 HG2 LYS A 18 24.805 9.781 2.259 1.00 71.12 H new ATOM 0 HG3 LYS A 18 23.199 10.469 2.117 1.00 71.12 H new ATOM 0 HD2 LYS A 18 24.653 12.262 1.591 1.00 70.51 H new ATOM 0 HD3 LYS A 18 24.149 12.582 3.238 1.00 70.51 H new ATOM 0 HE2 LYS A 18 26.439 10.919 3.457 1.00 72.01 H new ATOM 0 HE3 LYS A 18 26.821 12.075 2.196 1.00 72.01 H new ATOM 0 HZ1 LYS A 18 27.441 12.912 4.369 1.00 64.45 H new ATOM 0 HZ2 LYS A 18 26.214 13.879 3.704 1.00 64.45 H new ATOM 0 HZ3 LYS A 18 25.844 12.760 4.926 1.00 64.45 H new ATOM 283 N VAL A 19 23.435 7.952 6.393 1.00 73.23 N ATOM 284 CA VAL A 19 23.029 7.609 7.750 1.00 33.04 C ATOM 285 C VAL A 19 23.776 6.379 8.253 1.00 32.24 C ATOM 286 O VAL A 19 24.053 6.252 9.447 1.00 43.12 O ATOM 287 CB VAL A 19 21.513 7.345 7.834 1.00 45.45 C ATOM 288 CG1 VAL A 19 20.737 8.646 7.698 1.00 11.23 C ATOM 289 CG2 VAL A 19 21.088 6.347 6.768 1.00 55.24 C ATOM 0 H VAL A 19 22.877 7.511 5.662 1.00 73.23 H new ATOM 0 HA VAL A 19 23.277 8.464 8.379 1.00 33.04 H new ATOM 0 HB VAL A 19 21.289 6.917 8.811 1.00 45.45 H new ATOM 0 HG11 VAL A 19 19.668 8.440 7.760 1.00 11.23 H new ATOM 0 HG12 VAL A 19 21.023 9.326 8.501 1.00 11.23 H new ATOM 0 HG13 VAL A 19 20.963 9.106 6.736 1.00 11.23 H new ATOM 0 HG21 VAL A 19 20.015 6.172 6.841 1.00 55.24 H new ATOM 0 HG22 VAL A 19 21.324 6.746 5.781 1.00 55.24 H new ATOM 0 HG23 VAL A 19 21.620 5.407 6.916 1.00 55.24 H new ATOM 299 N LEU A 20 24.100 5.474 7.336 1.00 13.30 N ATOM 300 CA LEU A 20 24.816 4.253 7.686 1.00 61.43 C ATOM 301 C LEU A 20 26.076 4.570 8.485 1.00 70.11 C ATOM 302 O LEU A 20 26.569 3.736 9.246 1.00 54.40 O ATOM 303 CB LEU A 20 25.183 3.474 6.421 1.00 22.54 C ATOM 304 CG LEU A 20 24.425 2.165 6.195 1.00 11.14 C ATOM 305 CD1 LEU A 20 24.919 1.473 4.935 1.00 74.05 C ATOM 306 CD2 LEU A 20 24.571 1.249 7.401 1.00 24.44 C ATOM 0 H LEU A 20 23.878 5.563 6.344 1.00 13.30 H new ATOM 0 HA LEU A 20 24.160 3.641 8.305 1.00 61.43 H new ATOM 0 HB2 LEU A 20 25.016 4.120 5.559 1.00 22.54 H new ATOM 0 HB3 LEU A 20 26.250 3.252 6.452 1.00 22.54 H new ATOM 0 HG LEU A 20 23.368 2.397 6.066 1.00 11.14 H new ATOM 0 HD11 LEU A 20 24.368 0.544 4.791 1.00 74.05 H new ATOM 0 HD12 LEU A 20 24.762 2.125 4.076 1.00 74.05 H new ATOM 0 HD13 LEU A 20 25.982 1.253 5.034 1.00 74.05 H new ATOM 0 HD21 LEU A 20 24.025 0.323 7.222 1.00 24.44 H new ATOM 0 HD22 LEU A 20 25.625 1.024 7.561 1.00 24.44 H new ATOM 0 HD23 LEU A 20 24.167 1.743 8.284 1.00 24.44 H new ATOM 318 N THR A 21 26.593 5.782 8.309 1.00 52.22 N ATOM 319 CA THR A 21 27.794 6.211 9.014 1.00 62.42 C ATOM 320 C THR A 21 27.527 6.377 10.505 1.00 15.42 C ATOM 321 O THR A 21 28.401 6.128 11.336 1.00 70.12 O ATOM 322 CB THR A 21 28.334 7.538 8.449 1.00 14.30 C ATOM 323 OG1 THR A 21 27.269 8.488 8.328 1.00 75.21 O ATOM 324 CG2 THR A 21 28.985 7.324 7.091 1.00 24.24 C ATOM 0 H THR A 21 26.198 6.484 7.684 1.00 52.22 H new ATOM 0 HA THR A 21 28.542 5.432 8.867 1.00 62.42 H new ATOM 0 HB THR A 21 29.086 7.921 9.138 1.00 14.30 H new ATOM 0 HG1 THR A 21 26.806 8.353 7.475 1.00 75.21 H new ATOM 0 HG21 THR A 21 29.359 8.276 6.713 1.00 24.24 H new ATOM 0 HG22 THR A 21 29.814 6.623 7.191 1.00 24.24 H new ATOM 0 HG23 THR A 21 28.250 6.920 6.395 1.00 24.24 H new ATOM 332 N THR A 22 26.311 6.800 10.840 1.00 5.41 N ATOM 333 CA THR A 22 25.929 7.001 12.232 1.00 33.20 C ATOM 334 C THR A 22 26.241 5.767 13.071 1.00 11.23 C ATOM 335 O THR A 22 26.481 5.867 14.274 1.00 73.12 O ATOM 336 CB THR A 22 24.429 7.329 12.361 1.00 42.24 C ATOM 337 OG1 THR A 22 24.126 8.527 11.637 1.00 2.21 O ATOM 338 CG2 THR A 22 24.036 7.499 13.820 1.00 34.12 C ATOM 0 H THR A 22 25.575 7.010 10.166 1.00 5.41 H new ATOM 0 HA THR A 22 26.511 7.845 12.601 1.00 33.20 H new ATOM 0 HB THR A 22 23.860 6.498 11.943 1.00 42.24 H new ATOM 0 HG1 THR A 22 23.171 8.728 11.722 1.00 2.21 H new ATOM 0 HG21 THR A 22 22.973 7.730 13.886 1.00 34.12 H new ATOM 0 HG22 THR A 22 24.241 6.576 14.362 1.00 34.12 H new ATOM 0 HG23 THR A 22 24.612 8.313 14.259 1.00 34.12 H new ATOM 346 N GLY A 23 26.237 4.603 12.429 1.00 51.14 N ATOM 347 CA GLY A 23 26.522 3.366 13.132 1.00 11.32 C ATOM 348 C GLY A 23 27.744 2.656 12.585 1.00 50.13 C ATOM 349 O GLY A 23 28.222 1.684 13.172 1.00 52.41 O ATOM 0 H GLY A 23 26.041 4.495 11.434 1.00 51.14 H new ATOM 0 HA2 GLY A 23 26.673 3.580 14.190 1.00 11.32 H new ATOM 0 HA3 GLY A 23 25.659 2.704 13.061 1.00 11.32 H new ATOM 353 N LEU A 24 28.251 3.140 11.456 1.00 30.41 N ATOM 354 CA LEU A 24 29.425 2.544 10.827 1.00 33.54 C ATOM 355 C LEU A 24 30.657 2.703 11.713 1.00 53.24 C ATOM 356 O LEU A 24 31.238 3.785 11.795 1.00 22.22 O ATOM 357 CB LEU A 24 29.677 3.185 9.462 1.00 63.22 C ATOM 358 CG LEU A 24 30.783 2.551 8.617 1.00 74.34 C ATOM 359 CD1 LEU A 24 30.306 1.239 8.012 1.00 42.11 C ATOM 360 CD2 LEU A 24 31.236 3.510 7.526 1.00 62.45 C ATOM 0 H LEU A 24 27.868 3.943 10.958 1.00 30.41 H new ATOM 0 HA LEU A 24 29.233 1.480 10.691 1.00 33.54 H new ATOM 0 HB2 LEU A 24 28.749 3.154 8.892 1.00 63.22 H new ATOM 0 HB3 LEU A 24 29.922 4.236 9.616 1.00 63.22 H new ATOM 0 HG LEU A 24 31.634 2.341 9.265 1.00 74.34 H new ATOM 0 HD11 LEU A 24 31.106 0.802 7.414 1.00 42.11 H new ATOM 0 HD12 LEU A 24 30.031 0.549 8.810 1.00 42.11 H new ATOM 0 HD13 LEU A 24 29.439 1.425 7.378 1.00 42.11 H new ATOM 0 HD21 LEU A 24 32.023 3.043 6.935 1.00 62.45 H new ATOM 0 HD22 LEU A 24 30.392 3.751 6.880 1.00 62.45 H new ATOM 0 HD23 LEU A 24 31.618 4.424 7.981 1.00 62.45 H new