USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -7.43! C(o=-7.4!,f=-3.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -5.96! C(o=-6!,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -11.546 -2.993 -0.460 1.00 0.00 N ATOM 2 CA GLY A 16 -12.039 -1.985 -1.440 1.00 0.00 C ATOM 3 C GLY A 16 -10.863 -1.429 -2.235 1.00 0.00 C ATOM 4 O GLY A 16 -9.706 -1.593 -1.846 1.00 0.00 O ATOM 0 HA2 GLY A 16 -12.763 -2.442 -2.114 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.553 -1.177 -0.919 1.00 0.00 H new ATOM 7 N PHE A 17 -11.166 -0.770 -3.348 1.00 0.00 N ATOM 8 CA PHE A 17 -10.130 -0.191 -4.192 1.00 0.00 C ATOM 9 C PHE A 17 -9.261 0.767 -3.385 1.00 0.00 C ATOM 10 O PHE A 17 -8.061 0.884 -3.623 1.00 0.00 O ATOM 11 CB PHE A 17 -10.767 0.558 -5.362 1.00 0.00 C ATOM 12 CG PHE A 17 -9.692 0.974 -6.338 1.00 0.00 C ATOM 13 CD1 PHE A 17 -9.099 0.021 -7.174 1.00 0.00 C ATOM 14 CD2 PHE A 17 -9.287 2.313 -6.406 1.00 0.00 C ATOM 15 CE1 PHE A 17 -8.102 0.405 -8.079 1.00 0.00 C ATOM 16 CE2 PHE A 17 -8.290 2.698 -7.310 1.00 0.00 C ATOM 17 CZ PHE A 17 -7.697 1.743 -8.146 1.00 0.00 C ATOM 0 H PHE A 17 -12.118 -0.624 -3.685 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.506 -0.998 -4.576 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.499 -0.078 -5.860 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.302 1.435 -4.998 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.411 -1.012 -7.121 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -9.744 3.049 -5.761 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.646 -0.331 -8.725 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -7.978 3.731 -7.363 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.927 2.039 -8.843 1.00 0.00 H new ATOM 27 N LYS A 18 -9.878 1.446 -2.424 1.00 0.00 N ATOM 28 CA LYS A 18 -9.157 2.386 -1.580 1.00 0.00 C ATOM 29 C LYS A 18 -8.328 1.631 -0.551 1.00 0.00 C ATOM 30 O LYS A 18 -7.178 1.978 -0.275 1.00 0.00 O ATOM 31 CB LYS A 18 -10.147 3.309 -0.870 1.00 0.00 C ATOM 32 CG LYS A 18 -10.888 4.155 -1.906 1.00 0.00 C ATOM 33 CD LYS A 18 -11.611 5.307 -1.205 1.00 0.00 C ATOM 34 CE LYS A 18 -12.452 6.080 -2.223 1.00 0.00 C ATOM 35 NZ LYS A 18 -12.794 7.421 -1.670 1.00 0.00 N ATOM 0 H LYS A 18 -10.872 1.362 -2.212 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.492 2.984 -2.203 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.858 2.720 -0.290 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.619 3.954 -0.168 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.185 4.547 -2.641 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.605 3.539 -2.448 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.249 4.920 -0.410 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.886 5.973 -0.736 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.901 6.190 -3.157 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.363 5.527 -2.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.366 7.946 -2.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.336 7.306 -0.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.920 7.948 -1.472 1.00 0.00 H new ATOM 49 N ARG A 19 -8.919 0.588 0.015 1.00 0.00 N ATOM 50 CA ARG A 19 -8.223 -0.209 1.008 1.00 0.00 C ATOM 51 C ARG A 19 -6.885 -0.677 0.450 1.00 0.00 C ATOM 52 O ARG A 19 -5.847 -0.533 1.094 1.00 0.00 O ATOM 53 CB ARG A 19 -9.081 -1.421 1.402 1.00 0.00 C ATOM 54 CG ARG A 19 -9.020 -1.638 2.917 1.00 0.00 C ATOM 55 CD ARG A 19 -7.592 -1.999 3.335 1.00 0.00 C ATOM 56 NE ARG A 19 -7.527 -2.204 4.777 1.00 0.00 N ATOM 57 CZ ARG A 19 -6.484 -2.806 5.340 1.00 0.00 C ATOM 58 NH1 ARG A 19 -5.491 -3.217 4.600 1.00 0.00 N ATOM 59 NH2 ARG A 19 -6.452 -2.984 6.632 1.00 0.00 N ATOM 0 H ARG A 19 -9.868 0.279 -0.195 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.045 0.401 1.894 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.113 -1.262 1.091 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.725 -2.312 0.884 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.343 -0.735 3.436 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.705 -2.434 3.207 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.271 -2.903 2.817 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.907 -1.203 3.042 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.295 -1.880 5.364 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.515 -3.076 3.590 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.690 -3.679 5.032 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.227 -2.661 7.211 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.652 -3.446 7.063 1.00 0.00 H new ATOM 73 N ILE A 20 -6.921 -1.241 -0.751 1.00 0.00 N ATOM 74 CA ILE A 20 -5.705 -1.731 -1.386 1.00 0.00 C ATOM 75 C ILE A 20 -4.742 -0.588 -1.689 1.00 0.00 C ATOM 76 O ILE A 20 -3.529 -0.767 -1.622 1.00 0.00 O ATOM 77 CB ILE A 20 -6.030 -2.492 -2.668 1.00 0.00 C ATOM 78 CG1 ILE A 20 -6.847 -1.606 -3.601 1.00 0.00 C ATOM 79 CG2 ILE A 20 -6.835 -3.746 -2.327 1.00 0.00 C ATOM 80 CD1 ILE A 20 -7.077 -2.351 -4.913 1.00 0.00 C ATOM 0 H ILE A 20 -7.771 -1.370 -1.300 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.222 -2.413 -0.686 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.101 -2.776 -3.161 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.801 -1.351 -3.140 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.322 -0.669 -3.786 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.067 -4.290 -3.243 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.251 -4.384 -1.664 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -7.762 -3.459 -1.830 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.661 -1.726 -5.589 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.116 -2.583 -5.373 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.618 -3.276 -4.716 1.00 0.00 H new ATOM 92 N VAL A 21 -5.262 0.595 -2.009 1.00 0.00 N ATOM 93 CA VAL A 21 -4.370 1.714 -2.292 1.00 0.00 C ATOM 94 C VAL A 21 -3.377 1.827 -1.143 1.00 0.00 C ATOM 95 O VAL A 21 -2.217 2.188 -1.337 1.00 0.00 O ATOM 96 CB VAL A 21 -5.160 3.019 -2.445 1.00 0.00 C ATOM 97 CG1 VAL A 21 -4.209 4.215 -2.336 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.849 3.042 -3.817 1.00 0.00 C ATOM 0 H VAL A 21 -6.259 0.799 -2.077 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.845 1.539 -3.231 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.910 3.080 -1.656 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.774 5.141 -2.445 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.718 4.202 -1.363 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.457 4.154 -3.122 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.411 3.970 -3.926 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.097 2.979 -4.603 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.529 2.194 -3.897 1.00 0.00 H new ATOM 108 N GLN A 22 -3.845 1.472 0.050 1.00 0.00 N ATOM 109 CA GLN A 22 -2.996 1.487 1.233 1.00 0.00 C ATOM 110 C GLN A 22 -2.011 0.315 1.166 1.00 0.00 C ATOM 111 O GLN A 22 -0.909 0.373 1.710 1.00 0.00 O ATOM 112 CB GLN A 22 -3.875 1.410 2.501 1.00 0.00 C ATOM 113 CG GLN A 22 -3.885 -0.011 3.088 1.00 0.00 C ATOM 114 CD GLN A 22 -2.640 -0.238 3.932 1.00 0.00 C ATOM 115 OE1 GLN A 22 -2.533 -1.250 4.624 1.00 0.00 O ATOM 116 NE2 GLN A 22 -1.687 0.647 3.916 1.00 0.00 N ATOM 0 H GLN A 22 -4.805 1.172 0.221 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.424 2.414 1.273 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.503 2.112 3.247 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.894 1.713 2.259 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.778 -0.155 3.697 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.927 -0.745 2.283 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.779 1.485 3.341 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.848 0.503 4.478 1.00 0.00 H new ATOM 125 N ARG A 23 -2.439 -0.749 0.488 1.00 0.00 N ATOM 126 CA ARG A 23 -1.630 -1.956 0.330 1.00 0.00 C ATOM 127 C ARG A 23 -0.350 -1.677 -0.452 1.00 0.00 C ATOM 128 O ARG A 23 0.683 -2.294 -0.191 1.00 0.00 O ATOM 129 CB ARG A 23 -2.469 -3.030 -0.380 1.00 0.00 C ATOM 130 CG ARG A 23 -1.654 -4.314 -0.602 1.00 0.00 C ATOM 131 CD ARG A 23 -1.733 -4.720 -2.076 1.00 0.00 C ATOM 132 NE ARG A 23 -1.223 -6.073 -2.244 1.00 0.00 N ATOM 133 CZ ARG A 23 -1.458 -6.768 -3.351 1.00 0.00 C ATOM 134 NH1 ARG A 23 -2.159 -6.239 -4.317 1.00 0.00 N ATOM 135 NH2 ARG A 23 -0.988 -7.979 -3.475 1.00 0.00 N ATOM 0 H ARG A 23 -3.352 -0.799 0.035 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.333 -2.309 1.318 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.354 -3.256 0.215 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.818 -2.647 -1.339 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.615 -4.153 -0.313 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.039 -5.116 0.028 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.765 -4.665 -2.423 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.155 -4.025 -2.685 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.674 -6.496 -1.496 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.526 -5.292 -4.221 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.340 -6.773 -5.167 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.439 -8.393 -2.721 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.169 -8.512 -4.326 1.00 0.00 H new ATOM 149 N ILE A 24 -0.398 -0.747 -1.402 1.00 0.00 N ATOM 150 CA ILE A 24 0.794 -0.438 -2.168 1.00 0.00 C ATOM 151 C ILE A 24 1.769 0.338 -1.303 1.00 0.00 C ATOM 152 O ILE A 24 2.978 0.141 -1.379 1.00 0.00 O ATOM 153 CB ILE A 24 0.464 0.380 -3.409 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.463 -0.423 -4.327 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.766 0.686 -4.144 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.833 -0.581 -3.664 1.00 0.00 C ATOM 0 H ILE A 24 -1.228 -0.210 -1.652 1.00 0.00 H new ATOM 0 HA ILE A 24 1.240 -1.380 -2.487 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.036 1.306 -3.123 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.569 0.083 -5.286 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.031 -1.403 -4.530 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.550 1.272 -5.037 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.429 1.252 -3.490 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.250 -0.248 -4.431 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.490 -1.153 -4.319 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.720 -1.106 -2.716 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.266 0.403 -3.484 1.00 0.00 H new ATOM 168 N LYS A 25 1.232 1.214 -0.466 1.00 0.00 N ATOM 169 CA LYS A 25 2.075 2.001 0.420 1.00 0.00 C ATOM 170 C LYS A 25 3.061 1.075 1.108 1.00 0.00 C ATOM 171 O LYS A 25 4.190 1.450 1.415 1.00 0.00 O ATOM 172 CB LYS A 25 1.224 2.730 1.455 1.00 0.00 C ATOM 173 CG LYS A 25 0.191 3.594 0.732 1.00 0.00 C ATOM 174 CD LYS A 25 -0.546 4.469 1.750 1.00 0.00 C ATOM 175 CE LYS A 25 0.231 5.774 1.972 1.00 0.00 C ATOM 176 NZ LYS A 25 0.049 6.225 3.381 1.00 0.00 N ATOM 0 H LYS A 25 0.232 1.396 -0.382 1.00 0.00 H new ATOM 0 HA LYS A 25 2.616 2.748 -0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.725 2.012 2.105 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.855 3.351 2.091 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.682 4.220 -0.013 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.519 2.961 0.199 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.552 4.690 1.393 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.653 3.934 2.693 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.289 5.620 1.762 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.122 6.542 1.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.575 7.109 3.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.962 6.387 3.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.407 5.494 4.028 1.00 0.00 H new ATOM 190 N ASP A 26 2.616 -0.149 1.329 1.00 0.00 N ATOM 191 CA ASP A 26 3.457 -1.152 1.955 1.00 0.00 C ATOM 192 C ASP A 26 4.524 -1.612 0.965 1.00 0.00 C ATOM 193 O ASP A 26 5.641 -1.965 1.351 1.00 0.00 O ATOM 194 CB ASP A 26 2.601 -2.345 2.372 1.00 0.00 C ATOM 195 CG ASP A 26 3.407 -3.283 3.264 1.00 0.00 C ATOM 196 OD1 ASP A 26 3.641 -2.926 4.407 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.778 -4.344 2.792 1.00 0.00 O ATOM 0 H ASP A 26 1.680 -0.471 1.085 1.00 0.00 H new ATOM 0 HA ASP A 26 3.938 -0.725 2.835 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.714 -1.998 2.903 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.254 -2.880 1.488 1.00 0.00 H new ATOM 202 N PHE A 27 4.168 -1.596 -0.320 1.00 0.00 N ATOM 203 CA PHE A 27 5.095 -2.011 -1.363 1.00 0.00 C ATOM 204 C PHE A 27 6.216 -0.992 -1.506 1.00 0.00 C ATOM 205 O PHE A 27 7.383 -1.357 -1.648 1.00 0.00 O ATOM 206 CB PHE A 27 4.341 -2.177 -2.694 1.00 0.00 C ATOM 207 CG PHE A 27 5.015 -1.381 -3.788 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.880 0.011 -3.830 1.00 0.00 C ATOM 209 CD2 PHE A 27 5.774 -2.036 -4.761 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.500 0.747 -4.838 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.394 -1.301 -5.771 1.00 0.00 C ATOM 212 CZ PHE A 27 6.260 0.092 -5.813 1.00 0.00 C ATOM 0 H PHE A 27 3.251 -1.302 -0.658 1.00 0.00 H new ATOM 0 HA PHE A 27 5.536 -2.969 -1.089 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.308 -3.231 -2.971 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.309 -1.845 -2.578 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.293 0.517 -3.078 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.880 -3.110 -4.731 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.394 1.821 -4.866 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.980 -1.808 -6.523 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.742 0.659 -6.596 1.00 0.00 H new ATOM 222 N LEU A 28 5.856 0.285 -1.467 1.00 0.00 N ATOM 223 CA LEU A 28 6.850 1.334 -1.593 1.00 0.00 C ATOM 224 C LEU A 28 7.686 1.405 -0.325 1.00 0.00 C ATOM 225 O LEU A 28 8.859 1.768 -0.369 1.00 0.00 O ATOM 226 CB LEU A 28 6.194 2.686 -1.921 1.00 0.00 C ATOM 227 CG LEU A 28 5.480 3.245 -0.691 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.491 3.891 0.271 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.453 4.296 -1.132 1.00 0.00 C ATOM 0 H LEU A 28 4.897 0.612 -1.351 1.00 0.00 H new ATOM 0 HA LEU A 28 7.511 1.096 -2.426 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.952 3.392 -2.261 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.483 2.563 -2.738 1.00 0.00 H new ATOM 0 HG LEU A 28 4.977 2.428 -0.175 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.965 4.284 1.141 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.216 3.144 0.592 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.009 4.704 -0.238 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.943 4.696 -0.256 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.962 5.105 -1.656 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.724 3.835 -1.798 1.00 0.00 H new ATOM 241 N ARG A 29 7.089 1.016 0.798 1.00 0.00 N ATOM 242 CA ARG A 29 7.813 1.004 2.055 1.00 0.00 C ATOM 243 C ARG A 29 8.992 0.068 1.898 1.00 0.00 C ATOM 244 O ARG A 29 10.090 0.330 2.390 1.00 0.00 O ATOM 245 CB ARG A 29 6.906 0.509 3.190 1.00 0.00 C ATOM 246 CG ARG A 29 6.235 1.697 3.891 1.00 0.00 C ATOM 247 CD ARG A 29 7.159 2.241 4.984 1.00 0.00 C ATOM 248 NE ARG A 29 7.316 1.258 6.049 1.00 0.00 N ATOM 249 CZ ARG A 29 8.299 1.359 6.939 1.00 0.00 C ATOM 250 NH1 ARG A 29 9.146 2.349 6.867 1.00 0.00 N ATOM 251 NH2 ARG A 29 8.418 0.466 7.883 1.00 0.00 N ATOM 0 H ARG A 29 6.118 0.709 0.859 1.00 0.00 H new ATOM 0 HA ARG A 29 8.149 2.011 2.304 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.146 -0.163 2.791 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.492 -0.063 3.910 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.012 2.480 3.167 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.285 1.386 4.326 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.132 2.485 4.559 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.748 3.165 5.390 1.00 0.00 H new ATOM 0 HE ARG A 29 6.660 0.479 6.113 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.054 3.046 6.128 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.900 2.426 7.550 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.757 -0.309 7.938 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.172 0.543 8.566 1.00 0.00 H new ATOM 265 N ASN A 30 8.747 -1.029 1.190 1.00 0.00 N ATOM 266 CA ASN A 30 9.788 -2.010 0.948 1.00 0.00 C ATOM 267 C ASN A 30 10.769 -1.504 -0.107 1.00 0.00 C ATOM 268 O ASN A 30 11.982 -1.514 0.106 1.00 0.00 O ATOM 269 CB ASN A 30 9.177 -3.332 0.475 1.00 0.00 C ATOM 270 CG ASN A 30 7.894 -3.628 1.238 1.00 0.00 C ATOM 271 OD1 ASN A 30 7.888 -3.634 2.470 1.00 0.00 O ATOM 272 ND2 ASN A 30 6.801 -3.875 0.574 1.00 0.00 N ATOM 0 H ASN A 30 7.842 -1.257 0.778 1.00 0.00 H new ATOM 0 HA ASN A 30 10.321 -2.172 1.885 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.968 -3.281 -0.594 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.890 -4.143 0.623 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.935 -4.075 1.074 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.811 -3.869 -0.446 1.00 0.00 H new ATOM 279 N LEU A 31 10.237 -1.069 -1.249 1.00 0.00 N ATOM 280 CA LEU A 31 11.082 -0.573 -2.330 1.00 0.00 C ATOM 281 C LEU A 31 11.796 0.709 -1.912 1.00 0.00 C ATOM 282 O LEU A 31 13.025 0.750 -1.856 1.00 0.00 O ATOM 283 CB LEU A 31 10.242 -0.313 -3.586 1.00 0.00 C ATOM 284 CG LEU A 31 10.167 -1.585 -4.438 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.281 -2.618 -3.739 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.571 -1.244 -5.806 1.00 0.00 C ATOM 0 H LEU A 31 9.237 -1.050 -1.447 1.00 0.00 H new ATOM 0 HA LEU A 31 11.830 -1.334 -2.552 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.239 0.005 -3.303 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.682 0.498 -4.166 1.00 0.00 H new ATOM 0 HG LEU A 31 11.168 -1.996 -4.568 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.228 -3.522 -4.346 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.704 -2.859 -2.764 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.279 -2.209 -3.609 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.516 -2.147 -6.414 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.570 -0.834 -5.675 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.202 -0.508 -6.305 1.00 0.00 H new ATOM 298 N VAL A 32 11.028 1.751 -1.610 1.00 0.00 N ATOM 299 CA VAL A 32 11.626 3.013 -1.193 1.00 0.00 C ATOM 300 C VAL A 32 12.605 2.752 -0.058 1.00 0.00 C ATOM 301 O VAL A 32 13.556 3.508 0.141 1.00 0.00 O ATOM 302 CB VAL A 32 10.536 4.000 -0.744 1.00 0.00 C ATOM 303 CG1 VAL A 32 10.311 3.892 0.770 1.00 0.00 C ATOM 304 CG2 VAL A 32 10.964 5.430 -1.086 1.00 0.00 C ATOM 0 H VAL A 32 10.009 1.748 -1.645 1.00 0.00 H new ATOM 0 HA VAL A 32 12.159 3.456 -2.035 1.00 0.00 H new ATOM 0 HB VAL A 32 9.609 3.756 -1.263 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.537 4.596 1.074 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.998 2.878 1.020 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.239 4.124 1.293 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.190 6.128 -0.767 1.00 0.00 H new ATOM 0 HG22 VAL A 32 11.897 5.663 -0.573 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.111 5.518 -2.162 1.00 0.00 H new HETATM 314 N NH2 A 33 12.426 1.703 0.695 1.00 0.00 N TER 317 NH2 A 33