USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 167 hydrogens (2 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 18 LYS NZ :NH3+ -134:sc= -0.051 (180deg=-0.453) USER MOD Single : A 22 GLN :FLIP amide:sc= -3.41! C(o=-6.6!,f=-3.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -2.89! C(o=-6!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.198 -2.327 -0.001 1.00 0.00 N ATOM 2 CA GLY A 16 -12.646 -1.372 -1.053 1.00 0.00 C ATOM 3 C GLY A 16 -11.486 -1.064 -1.992 1.00 0.00 C ATOM 4 O GLY A 16 -10.418 -1.669 -1.894 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.478 -1.798 -1.614 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.009 -0.453 -0.593 1.00 0.00 H new ATOM 7 N PHE A 17 -11.704 -0.122 -2.905 1.00 0.00 N ATOM 8 CA PHE A 17 -10.669 0.257 -3.860 1.00 0.00 C ATOM 9 C PHE A 17 -9.592 1.098 -3.182 1.00 0.00 C ATOM 10 O PHE A 17 -8.417 1.015 -3.537 1.00 0.00 O ATOM 11 CB PHE A 17 -11.287 1.049 -5.013 1.00 0.00 C ATOM 12 CG PHE A 17 -10.236 1.308 -6.066 1.00 0.00 C ATOM 13 CD1 PHE A 17 -9.892 0.300 -6.976 1.00 0.00 C ATOM 14 CD2 PHE A 17 -9.603 2.555 -6.131 1.00 0.00 C ATOM 15 CE1 PHE A 17 -8.916 0.540 -7.950 1.00 0.00 C ATOM 16 CE2 PHE A 17 -8.627 2.795 -7.106 1.00 0.00 C ATOM 17 CZ PHE A 17 -8.283 1.787 -8.015 1.00 0.00 C ATOM 0 H PHE A 17 -12.581 0.389 -3.003 1.00 0.00 H new ATOM 0 HA PHE A 17 -10.211 -0.653 -4.248 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -12.120 0.494 -5.444 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.689 1.993 -4.645 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -10.380 -0.662 -6.926 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -9.867 3.332 -5.429 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.651 -0.237 -8.652 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -8.140 3.757 -7.157 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.529 1.972 -8.766 1.00 0.00 H new ATOM 27 N LYS A 18 -9.995 1.904 -2.205 1.00 0.00 N ATOM 28 CA LYS A 18 -9.048 2.748 -1.490 1.00 0.00 C ATOM 29 C LYS A 18 -8.231 1.910 -0.514 1.00 0.00 C ATOM 30 O LYS A 18 -7.080 2.230 -0.209 1.00 0.00 O ATOM 31 CB LYS A 18 -9.796 3.850 -0.731 1.00 0.00 C ATOM 32 CG LYS A 18 -10.903 4.421 -1.620 1.00 0.00 C ATOM 33 CD LYS A 18 -11.390 5.757 -1.044 1.00 0.00 C ATOM 34 CE LYS A 18 -12.009 5.535 0.342 1.00 0.00 C ATOM 35 NZ LYS A 18 -11.004 5.863 1.393 1.00 0.00 N ATOM 0 H LYS A 18 -10.962 1.990 -1.893 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.373 3.208 -2.212 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.224 3.448 0.187 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.104 4.641 -0.441 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.530 4.565 -2.634 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.733 3.717 -1.682 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.557 6.457 -0.972 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.125 6.204 -1.713 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.894 6.161 0.462 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.334 4.500 0.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.999 5.114 2.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.061 5.935 0.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.251 6.770 1.838 1.00 0.00 H new ATOM 49 N ARG A 19 -8.833 0.830 -0.029 1.00 0.00 N ATOM 50 CA ARG A 19 -8.148 -0.049 0.908 1.00 0.00 C ATOM 51 C ARG A 19 -6.940 -0.693 0.240 1.00 0.00 C ATOM 52 O ARG A 19 -5.813 -0.561 0.712 1.00 0.00 O ATOM 53 CB ARG A 19 -9.098 -1.142 1.402 1.00 0.00 C ATOM 54 CG ARG A 19 -10.432 -0.520 1.825 1.00 0.00 C ATOM 55 CD ARG A 19 -11.122 -1.434 2.841 1.00 0.00 C ATOM 56 NE ARG A 19 -10.920 -2.832 2.483 1.00 0.00 N ATOM 57 CZ ARG A 19 -11.128 -3.805 3.365 1.00 0.00 C ATOM 58 NH1 ARG A 19 -11.512 -3.513 4.578 1.00 0.00 N ATOM 59 NH2 ARG A 19 -10.944 -5.050 3.019 1.00 0.00 N ATOM 0 H ARG A 19 -9.783 0.545 -0.266 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.814 0.548 1.757 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.263 -1.876 0.614 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.651 -1.672 2.243 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.264 0.465 2.261 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.072 -0.378 0.954 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.724 -1.246 3.838 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.188 -1.211 2.876 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.614 -3.068 1.539 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.652 -2.539 4.848 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.672 -4.258 5.256 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.641 -5.277 2.072 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.104 -5.796 3.696 1.00 0.00 H new ATOM 73 N ILE A 20 -7.186 -1.389 -0.862 1.00 0.00 N ATOM 74 CA ILE A 20 -6.112 -2.052 -1.591 1.00 0.00 C ATOM 75 C ILE A 20 -4.990 -1.068 -1.905 1.00 0.00 C ATOM 76 O ILE A 20 -3.812 -1.419 -1.846 1.00 0.00 O ATOM 77 CB ILE A 20 -6.656 -2.652 -2.891 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.513 -1.609 -3.617 1.00 0.00 C ATOM 79 CG2 ILE A 20 -7.512 -3.880 -2.568 1.00 0.00 C ATOM 80 CD1 ILE A 20 -8.149 -2.239 -4.857 1.00 0.00 C ATOM 0 H ILE A 20 -8.114 -1.509 -1.269 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.711 -2.850 -0.966 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.824 -2.947 -3.530 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.288 -1.233 -2.950 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.899 -0.756 -3.905 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.899 -4.307 -3.493 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.903 -4.623 -2.052 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.344 -3.586 -1.928 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.758 -1.495 -5.371 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.366 -2.593 -5.527 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.777 -3.078 -4.557 1.00 0.00 H new ATOM 92 N VAL A 21 -5.358 0.166 -2.236 1.00 0.00 N ATOM 93 CA VAL A 21 -4.364 1.187 -2.553 1.00 0.00 C ATOM 94 C VAL A 21 -3.347 1.315 -1.422 1.00 0.00 C ATOM 95 O VAL A 21 -2.153 1.485 -1.667 1.00 0.00 O ATOM 96 CB VAL A 21 -5.049 2.536 -2.789 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.992 3.640 -2.882 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.846 2.483 -4.097 1.00 0.00 C ATOM 0 H VAL A 21 -6.326 0.481 -2.292 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.842 0.887 -3.462 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.723 2.748 -1.959 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.482 4.599 -3.050 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.425 3.680 -1.952 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.316 3.428 -3.710 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.334 3.443 -4.265 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.171 2.269 -4.926 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.601 1.699 -4.032 1.00 0.00 H new ATOM 108 N GLN A 22 -3.825 1.237 -0.185 1.00 0.00 N ATOM 109 CA GLN A 22 -2.937 1.350 0.967 1.00 0.00 C ATOM 110 C GLN A 22 -1.946 0.185 1.002 1.00 0.00 C ATOM 111 O GLN A 22 -0.837 0.317 1.521 1.00 0.00 O ATOM 112 CB GLN A 22 -3.761 1.407 2.268 1.00 0.00 C ATOM 113 CG GLN A 22 -3.951 0.001 2.864 1.00 0.00 C ATOM 114 CD GLN A 22 -2.785 -0.348 3.778 1.00 0.00 C ATOM 115 OE1 GLN A 22 -1.698 0.365 3.727 1.00 0.00 O flip ATOM 116 NE2 GLN A 22 -2.868 -1.296 4.559 1.00 0.00 N flip ATOM 0 H GLN A 22 -4.809 1.098 0.045 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.366 2.274 0.878 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.259 2.048 2.993 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.734 1.855 2.067 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.886 -0.041 3.424 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.026 -0.734 2.063 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.722 -1.853 4.596 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.083 -1.525 5.169 1.00 0.00 H new ATOM 125 N ARG A 23 -2.353 -0.956 0.451 1.00 0.00 N ATOM 126 CA ARG A 23 -1.494 -2.136 0.434 1.00 0.00 C ATOM 127 C ARG A 23 -0.217 -1.876 -0.358 1.00 0.00 C ATOM 128 O ARG A 23 0.838 -2.417 -0.031 1.00 0.00 O ATOM 129 CB ARG A 23 -2.257 -3.339 -0.139 1.00 0.00 C ATOM 130 CG ARG A 23 -1.879 -3.575 -1.606 1.00 0.00 C ATOM 131 CD ARG A 23 -2.882 -4.543 -2.224 1.00 0.00 C ATOM 132 NE ARG A 23 -3.128 -5.659 -1.305 1.00 0.00 N ATOM 133 CZ ARG A 23 -2.147 -6.418 -0.826 1.00 0.00 C ATOM 134 NH1 ARG A 23 -0.927 -6.273 -1.264 1.00 0.00 N ATOM 135 NH2 ARG A 23 -2.412 -7.336 0.065 1.00 0.00 N ATOM 0 H ARG A 23 -3.265 -1.088 0.014 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.205 -2.364 1.460 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.033 -4.230 0.447 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.330 -3.167 -0.059 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.880 -2.632 -2.152 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.870 -3.982 -1.675 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.816 -4.024 -2.439 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.501 -4.919 -3.173 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.087 -5.860 -1.023 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.721 -5.574 -1.978 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.179 -6.858 -0.893 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.369 -7.469 0.391 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.662 -7.920 0.434 1.00 0.00 H new ATOM 149 N ILE A 24 -0.302 -1.038 -1.387 1.00 0.00 N ATOM 150 CA ILE A 24 0.878 -0.735 -2.169 1.00 0.00 C ATOM 151 C ILE A 24 1.802 0.131 -1.341 1.00 0.00 C ATOM 152 O ILE A 24 3.022 0.004 -1.401 1.00 0.00 O ATOM 153 CB ILE A 24 0.527 -0.002 -3.459 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.319 -0.911 -4.355 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.825 0.360 -4.178 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.791 -0.740 -3.999 1.00 0.00 C ATOM 0 H ILE A 24 -1.156 -0.570 -1.689 1.00 0.00 H new ATOM 0 HA ILE A 24 1.362 -1.674 -2.438 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.041 0.900 -3.233 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.155 -0.662 -5.403 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.020 -1.951 -4.224 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.593 0.886 -5.104 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.429 1.003 -3.537 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.380 -0.550 -4.406 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.397 -1.386 -4.635 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.947 -1.010 -2.955 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.084 0.299 -4.152 1.00 0.00 H new ATOM 168 N LYS A 25 1.203 1.008 -0.553 1.00 0.00 N ATOM 169 CA LYS A 25 1.978 1.886 0.304 1.00 0.00 C ATOM 170 C LYS A 25 3.016 1.063 1.048 1.00 0.00 C ATOM 171 O LYS A 25 4.114 1.527 1.344 1.00 0.00 O ATOM 172 CB LYS A 25 1.055 2.600 1.292 1.00 0.00 C ATOM 173 CG LYS A 25 1.348 4.099 1.283 1.00 0.00 C ATOM 174 CD LYS A 25 0.199 4.834 1.961 1.00 0.00 C ATOM 175 CE LYS A 25 0.466 6.344 1.928 1.00 0.00 C ATOM 176 NZ LYS A 25 0.294 6.906 3.297 1.00 0.00 N ATOM 0 H LYS A 25 0.192 1.130 -0.489 1.00 0.00 H new ATOM 0 HA LYS A 25 2.482 2.640 -0.301 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.013 2.422 1.024 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.200 2.198 2.295 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.284 4.303 1.803 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.469 4.453 0.259 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.740 4.609 1.455 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.094 4.495 2.992 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.476 6.538 1.567 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.219 6.831 1.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.475 7.930 3.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.678 6.732 3.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.965 6.449 3.947 1.00 0.00 H new ATOM 190 N ASP A 26 2.652 -0.172 1.333 1.00 0.00 N ATOM 191 CA ASP A 26 3.549 -1.082 2.019 1.00 0.00 C ATOM 192 C ASP A 26 4.637 -1.548 1.056 1.00 0.00 C ATOM 193 O ASP A 26 5.757 -1.863 1.463 1.00 0.00 O ATOM 194 CB ASP A 26 2.760 -2.286 2.522 1.00 0.00 C ATOM 195 CG ASP A 26 3.601 -3.094 3.503 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.793 -2.844 3.577 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.041 -3.952 4.167 1.00 0.00 O ATOM 0 H ASP A 26 1.742 -0.569 1.100 1.00 0.00 H new ATOM 0 HA ASP A 26 4.011 -0.572 2.864 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.843 -1.952 3.007 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.465 -2.914 1.681 1.00 0.00 H new ATOM 202 N PHE A 27 4.294 -1.578 -0.232 1.00 0.00 N ATOM 203 CA PHE A 27 5.241 -2.001 -1.254 1.00 0.00 C ATOM 204 C PHE A 27 6.331 -0.951 -1.424 1.00 0.00 C ATOM 205 O PHE A 27 7.511 -1.281 -1.545 1.00 0.00 O ATOM 206 CB PHE A 27 4.509 -2.238 -2.586 1.00 0.00 C ATOM 207 CG PHE A 27 5.160 -1.444 -3.696 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.970 -0.060 -3.773 1.00 0.00 C ATOM 209 CD2 PHE A 27 5.957 -2.092 -4.642 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.575 0.676 -4.792 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.562 -1.356 -5.661 1.00 0.00 C ATOM 212 CZ PHE A 27 6.373 0.028 -5.739 1.00 0.00 C ATOM 0 H PHE A 27 3.374 -1.316 -0.587 1.00 0.00 H new ATOM 0 HA PHE A 27 5.706 -2.936 -0.942 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.525 -3.300 -2.833 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.463 -1.949 -2.489 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.353 0.440 -3.041 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.105 -3.160 -4.585 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.427 1.744 -4.849 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.179 -1.857 -6.393 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.843 0.595 -6.529 1.00 0.00 H new ATOM 222 N LEU A 28 5.930 0.314 -1.435 1.00 0.00 N ATOM 223 CA LEU A 28 6.888 1.392 -1.594 1.00 0.00 C ATOM 224 C LEU A 28 7.732 1.517 -0.335 1.00 0.00 C ATOM 225 O LEU A 28 8.894 1.916 -0.394 1.00 0.00 O ATOM 226 CB LEU A 28 6.183 2.715 -1.939 1.00 0.00 C ATOM 227 CG LEU A 28 5.491 3.283 -0.699 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.508 4.012 0.194 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.386 4.265 -1.119 1.00 0.00 C ATOM 0 H LEU A 28 4.960 0.613 -1.337 1.00 0.00 H new ATOM 0 HA LEU A 28 7.548 1.159 -2.429 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.908 3.433 -2.321 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.451 2.550 -2.730 1.00 0.00 H new ATOM 0 HG LEU A 28 5.051 2.458 -0.139 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.001 4.411 1.072 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.283 3.313 0.509 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.963 4.830 -0.365 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.898 4.665 -0.230 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.824 5.082 -1.692 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.651 3.745 -1.733 1.00 0.00 H new ATOM 241 N ARG A 29 7.153 1.135 0.802 1.00 0.00 N ATOM 242 CA ARG A 29 7.883 1.174 2.056 1.00 0.00 C ATOM 243 C ARG A 29 9.074 0.246 1.929 1.00 0.00 C ATOM 244 O ARG A 29 10.172 0.544 2.398 1.00 0.00 O ATOM 245 CB ARG A 29 6.983 0.707 3.211 1.00 0.00 C ATOM 246 CG ARG A 29 6.295 1.909 3.867 1.00 0.00 C ATOM 247 CD ARG A 29 7.223 2.530 4.917 1.00 0.00 C ATOM 248 NE ARG A 29 7.515 1.564 5.969 1.00 0.00 N ATOM 249 CZ ARG A 29 8.518 1.755 6.820 1.00 0.00 C ATOM 250 NH1 ARG A 29 9.261 2.824 6.723 1.00 0.00 N ATOM 251 NH2 ARG A 29 8.760 0.876 7.753 1.00 0.00 N ATOM 0 H ARG A 29 6.192 0.800 0.876 1.00 0.00 H new ATOM 0 HA ARG A 29 8.210 2.192 2.268 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.233 0.009 2.838 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.578 0.171 3.951 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.039 2.651 3.110 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.361 1.595 4.334 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.150 2.856 4.446 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.756 3.416 5.347 1.00 0.00 H new ATOM 0 HE ARG A 29 6.939 0.726 6.054 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.072 3.512 5.994 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.031 2.971 7.376 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.179 0.041 7.830 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.530 1.024 8.405 1.00 0.00 H new ATOM 265 N ASN A 30 8.840 -0.884 1.268 1.00 0.00 N ATOM 266 CA ASN A 30 9.894 -1.857 1.058 1.00 0.00 C ATOM 267 C ASN A 30 10.881 -1.357 0.008 1.00 0.00 C ATOM 268 O ASN A 30 12.093 -1.366 0.227 1.00 0.00 O ATOM 269 CB ASN A 30 9.308 -3.195 0.603 1.00 0.00 C ATOM 270 CG ASN A 30 8.041 -3.513 1.384 1.00 0.00 C ATOM 271 OD1 ASN A 30 6.950 -3.810 0.735 1.00 0.00 O flip ATOM 272 ND2 ASN A 30 8.045 -3.491 2.614 1.00 0.00 N flip ATOM 0 H ASN A 30 7.936 -1.142 0.873 1.00 0.00 H new ATOM 0 HA ASN A 30 10.415 -1.997 2.005 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.086 -3.158 -0.463 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.041 -3.988 0.748 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.901 -3.258 3.117 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.192 -3.706 3.131 1.00 0.00 H new ATOM 279 N LEU A 31 10.357 -0.928 -1.140 1.00 0.00 N ATOM 280 CA LEU A 31 11.209 -0.437 -2.217 1.00 0.00 C ATOM 281 C LEU A 31 11.893 0.861 -1.809 1.00 0.00 C ATOM 282 O LEU A 31 13.120 0.922 -1.730 1.00 0.00 O ATOM 283 CB LEU A 31 10.383 -0.214 -3.489 1.00 0.00 C ATOM 284 CG LEU A 31 10.345 -1.501 -4.316 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.501 -2.552 -3.592 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.728 -1.204 -5.684 1.00 0.00 C ATOM 0 H LEU A 31 9.358 -0.911 -1.345 1.00 0.00 H new ATOM 0 HA LEU A 31 11.974 -1.187 -2.417 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.370 0.090 -3.227 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.816 0.595 -4.078 1.00 0.00 H new ATOM 0 HG LEU A 31 11.358 -1.880 -4.446 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.475 -3.468 -4.183 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.939 -2.762 -2.616 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.486 -2.176 -3.461 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.699 -2.119 -6.276 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.715 -0.825 -5.552 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.330 -0.456 -6.200 1.00 0.00 H new ATOM 298 N VAL A 32 11.103 1.894 -1.538 1.00 0.00 N ATOM 299 CA VAL A 32 11.673 3.168 -1.128 1.00 0.00 C ATOM 300 C VAL A 32 12.578 2.941 0.074 1.00 0.00 C ATOM 301 O VAL A 32 13.498 3.719 0.327 1.00 0.00 O ATOM 302 CB VAL A 32 10.557 4.170 -0.780 1.00 0.00 C ATOM 303 CG1 VAL A 32 10.264 4.142 0.726 1.00 0.00 C ATOM 304 CG2 VAL A 32 10.994 5.582 -1.181 1.00 0.00 C ATOM 0 H VAL A 32 10.085 1.875 -1.594 1.00 0.00 H new ATOM 0 HA VAL A 32 12.256 3.586 -1.948 1.00 0.00 H new ATOM 0 HB VAL A 32 9.654 3.891 -1.324 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.473 4.856 0.956 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.945 3.141 1.016 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.166 4.410 1.277 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.204 6.291 -0.935 1.00 0.00 H new ATOM 0 HG22 VAL A 32 11.902 5.849 -0.641 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.187 5.612 -2.253 1.00 0.00 H new HETATM 314 N NH2 A 33 12.368 1.897 0.826 1.00 0.00 N TER 317 NH2 A 33