USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 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+ -165:sc=-0.00346 (180deg=-0.147) USER MOD Single : A 22 GLN : amide:sc= -0.137 K(o=-0.14,f=-1.6!) USER MOD Single : A 25 LYS NZ :NH3+ -162:sc= -0.0856 (180deg=-0.55) USER MOD Single : A 30 ASN : amide:sc= -1.1 K(o=-1.1,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -11.738 -2.369 0.406 1.00 0.00 N ATOM 2 CA GLY A 16 -12.340 -1.504 -0.648 1.00 0.00 C ATOM 3 C GLY A 16 -11.262 -1.084 -1.640 1.00 0.00 C ATOM 4 O GLY A 16 -10.109 -1.501 -1.532 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.135 -2.042 -1.165 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.794 -0.623 -0.194 1.00 0.00 H new ATOM 7 N PHE A 17 -11.644 -0.256 -2.607 1.00 0.00 N ATOM 8 CA PHE A 17 -10.702 0.214 -3.614 1.00 0.00 C ATOM 9 C PHE A 17 -9.613 1.069 -2.974 1.00 0.00 C ATOM 10 O PHE A 17 -8.465 1.056 -3.413 1.00 0.00 O ATOM 11 CB PHE A 17 -11.439 1.034 -4.676 1.00 0.00 C ATOM 12 CG PHE A 17 -10.450 1.546 -5.696 1.00 0.00 C ATOM 13 CD1 PHE A 17 -9.971 0.692 -6.697 1.00 0.00 C ATOM 14 CD2 PHE A 17 -10.011 2.874 -5.640 1.00 0.00 C ATOM 15 CE1 PHE A 17 -9.053 1.166 -7.642 1.00 0.00 C ATOM 16 CE2 PHE A 17 -9.093 3.349 -6.585 1.00 0.00 C ATOM 17 CZ PHE A 17 -8.615 2.495 -7.585 1.00 0.00 C ATOM 0 H PHE A 17 -12.593 0.101 -2.714 1.00 0.00 H new ATOM 0 HA PHE A 17 -10.237 -0.654 -4.082 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -12.195 0.420 -5.164 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.960 1.869 -4.208 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -10.310 -0.333 -6.740 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -10.380 3.533 -4.868 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.683 0.508 -8.414 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -8.754 4.374 -6.542 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.907 2.861 -8.314 1.00 0.00 H new ATOM 27 N LYS A 18 -9.980 1.808 -1.934 1.00 0.00 N ATOM 28 CA LYS A 18 -9.024 2.659 -1.239 1.00 0.00 C ATOM 29 C LYS A 18 -8.117 1.820 -0.346 1.00 0.00 C ATOM 30 O LYS A 18 -6.962 2.174 -0.105 1.00 0.00 O ATOM 31 CB LYS A 18 -9.765 3.697 -0.395 1.00 0.00 C ATOM 32 CG LYS A 18 -10.639 4.563 -1.306 1.00 0.00 C ATOM 33 CD LYS A 18 -11.092 5.813 -0.548 1.00 0.00 C ATOM 34 CE LYS A 18 -11.793 6.770 -1.514 1.00 0.00 C ATOM 35 NZ LYS A 18 -10.773 7.458 -2.356 1.00 0.00 N ATOM 0 H LYS A 18 -10.927 1.835 -1.556 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.411 3.171 -1.981 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.382 3.200 0.354 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.051 4.321 0.143 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.081 4.849 -2.198 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.507 3.995 -1.642 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.768 5.536 0.261 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.234 6.305 -0.091 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.491 6.220 -2.145 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.376 7.504 -0.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.207 8.278 -2.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.986 7.779 -1.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.413 6.798 -3.075 1.00 0.00 H new ATOM 49 N ARG A 19 -8.649 0.707 0.145 1.00 0.00 N ATOM 50 CA ARG A 19 -7.878 -0.173 1.012 1.00 0.00 C ATOM 51 C ARG A 19 -6.715 -0.792 0.244 1.00 0.00 C ATOM 52 O ARG A 19 -5.568 -0.739 0.688 1.00 0.00 O ATOM 53 CB ARG A 19 -8.776 -1.279 1.575 1.00 0.00 C ATOM 54 CG ARG A 19 -9.615 -0.722 2.730 1.00 0.00 C ATOM 55 CD ARG A 19 -10.426 -1.850 3.373 1.00 0.00 C ATOM 56 NE ARG A 19 -10.838 -1.470 4.719 1.00 0.00 N ATOM 57 CZ ARG A 19 -11.795 -2.132 5.359 1.00 0.00 C ATOM 58 NH1 ARG A 19 -12.386 -3.143 4.784 1.00 0.00 N ATOM 59 NH2 ARG A 19 -12.145 -1.772 6.563 1.00 0.00 N ATOM 0 H ARG A 19 -9.602 0.395 -0.041 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.480 0.418 1.837 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.428 -1.666 0.792 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.167 -2.113 1.924 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.966 -0.259 3.473 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.284 0.056 2.363 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.303 -2.069 2.765 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.829 -2.761 3.411 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.383 -0.681 5.178 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.113 -3.425 3.843 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.121 -3.651 5.276 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.684 -0.982 7.013 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.880 -2.281 7.054 1.00 0.00 H new ATOM 73 N ILE A 20 -7.017 -1.377 -0.911 1.00 0.00 N ATOM 74 CA ILE A 20 -5.983 -1.999 -1.729 1.00 0.00 C ATOM 75 C ILE A 20 -4.885 -0.991 -2.054 1.00 0.00 C ATOM 76 O ILE A 20 -3.703 -1.331 -2.063 1.00 0.00 O ATOM 77 CB ILE A 20 -6.589 -2.547 -3.023 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.481 -1.480 -3.661 1.00 0.00 C ATOM 79 CG2 ILE A 20 -7.427 -3.789 -2.708 1.00 0.00 C ATOM 80 CD1 ILE A 20 -8.105 -2.033 -4.945 1.00 0.00 C ATOM 0 H ILE A 20 -7.959 -1.433 -1.298 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.547 -2.824 -1.166 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.789 -2.813 -3.714 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.264 -1.181 -2.964 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.896 -0.588 -3.884 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.859 -4.180 -3.629 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.793 -4.550 -2.253 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.227 -3.523 -2.017 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.740 -1.272 -5.398 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.315 -2.310 -5.644 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.705 -2.912 -4.709 1.00 0.00 H new ATOM 92 N VAL A 21 -5.281 0.253 -2.311 1.00 0.00 N ATOM 93 CA VAL A 21 -4.312 1.300 -2.623 1.00 0.00 C ATOM 94 C VAL A 21 -3.261 1.380 -1.523 1.00 0.00 C ATOM 95 O VAL A 21 -2.071 1.539 -1.795 1.00 0.00 O ATOM 96 CB VAL A 21 -5.019 2.651 -2.765 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.979 3.765 -2.903 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.912 2.633 -4.011 1.00 0.00 C ATOM 0 H VAL A 21 -6.254 0.558 -2.310 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.824 1.056 -3.567 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.629 2.832 -1.880 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.485 4.725 -3.004 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.344 3.781 -2.018 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.366 3.583 -3.786 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.415 3.595 -4.112 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.300 2.449 -4.894 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.656 1.843 -3.914 1.00 0.00 H new ATOM 108 N GLN A 22 -3.710 1.262 -0.278 1.00 0.00 N ATOM 109 CA GLN A 22 -2.826 1.312 0.856 1.00 0.00 C ATOM 110 C GLN A 22 -1.871 0.119 0.839 1.00 0.00 C ATOM 111 O GLN A 22 -0.758 0.193 1.357 1.00 0.00 O ATOM 112 CB GLN A 22 -3.693 1.292 2.114 1.00 0.00 C ATOM 113 CG GLN A 22 -3.563 2.612 2.875 1.00 0.00 C ATOM 114 CD GLN A 22 -2.316 2.599 3.748 1.00 0.00 C ATOM 115 OE1 GLN A 22 -1.927 1.550 4.262 1.00 0.00 O ATOM 116 NE2 GLN A 22 -1.663 3.709 3.948 1.00 0.00 N ATOM 0 H GLN A 22 -4.693 1.130 -0.039 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.218 2.216 0.830 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.735 1.123 1.842 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.393 0.464 2.756 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.513 3.442 2.170 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.446 2.771 3.493 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.988 4.576 3.521 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.827 3.711 4.532 1.00 0.00 H new ATOM 125 N ARG A 23 -2.316 -0.981 0.243 1.00 0.00 N ATOM 126 CA ARG A 23 -1.489 -2.179 0.167 1.00 0.00 C ATOM 127 C ARG A 23 -0.202 -1.893 -0.597 1.00 0.00 C ATOM 128 O ARG A 23 0.840 -2.480 -0.305 1.00 0.00 O ATOM 129 CB ARG A 23 -2.277 -3.325 -0.486 1.00 0.00 C ATOM 130 CG ARG A 23 -1.806 -3.565 -1.925 1.00 0.00 C ATOM 131 CD ARG A 23 -2.759 -4.545 -2.601 1.00 0.00 C ATOM 132 NE ARG A 23 -3.030 -5.676 -1.709 1.00 0.00 N ATOM 133 CZ ARG A 23 -2.061 -6.417 -1.180 1.00 0.00 C ATOM 134 NH1 ARG A 23 -0.820 -6.242 -1.546 1.00 0.00 N ATOM 135 NH2 ARG A 23 -2.354 -7.348 -0.313 1.00 0.00 N ATOM 0 H ARG A 23 -3.235 -1.068 -0.191 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.217 -2.484 1.177 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.152 -4.237 0.098 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.341 -3.088 -0.482 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.781 -2.624 -2.475 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.791 -3.963 -1.928 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.691 -4.041 -2.856 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.324 -4.903 -3.534 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.999 -5.903 -1.486 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.589 -5.533 -2.242 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.082 -6.814 -1.136 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.325 -7.506 -0.043 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.612 -7.918 0.094 1.00 0.00 H new ATOM 149 N ILE A 24 -0.266 -0.982 -1.563 1.00 0.00 N ATOM 150 CA ILE A 24 0.920 -0.642 -2.322 1.00 0.00 C ATOM 151 C ILE A 24 1.826 0.223 -1.470 1.00 0.00 C ATOM 152 O ILE A 24 3.043 0.066 -1.474 1.00 0.00 O ATOM 153 CB ILE A 24 0.576 0.112 -3.601 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.263 -0.783 -4.520 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.881 0.485 -4.302 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.740 -0.610 -4.181 1.00 0.00 C ATOM 0 H ILE A 24 -1.111 -0.478 -1.831 1.00 0.00 H new ATOM 0 HA ILE A 24 1.419 -1.571 -2.598 1.00 0.00 H new ATOM 0 HB ILE A 24 0.003 1.009 -3.365 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.084 -0.522 -5.563 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.030 -1.826 -4.398 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.658 1.026 -5.221 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.479 1.116 -3.645 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.438 -0.421 -4.540 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.340 -1.245 -4.833 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.910 -0.893 -3.142 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.027 0.432 -4.325 1.00 0.00 H new ATOM 168 N LYS A 25 1.215 1.133 -0.725 1.00 0.00 N ATOM 169 CA LYS A 25 1.979 2.018 0.146 1.00 0.00 C ATOM 170 C LYS A 25 2.975 1.181 0.937 1.00 0.00 C ATOM 171 O LYS A 25 4.066 1.633 1.276 1.00 0.00 O ATOM 172 CB LYS A 25 1.042 2.777 1.101 1.00 0.00 C ATOM 173 CG LYS A 25 0.804 4.200 0.583 1.00 0.00 C ATOM 174 CD LYS A 25 0.005 4.144 -0.721 1.00 0.00 C ATOM 175 CE LYS A 25 -0.096 5.548 -1.319 1.00 0.00 C ATOM 176 NZ LYS A 25 -0.664 6.480 -0.305 1.00 0.00 N ATOM 0 H LYS A 25 0.206 1.278 -0.704 1.00 0.00 H new ATOM 0 HA LYS A 25 2.511 2.754 -0.457 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.092 2.249 1.187 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.478 2.813 2.099 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.263 4.783 1.328 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.757 4.701 0.416 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.489 3.470 -1.428 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.992 3.745 -0.532 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.889 5.893 -1.634 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.727 5.532 -2.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.015 7.336 -0.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.448 6.014 0.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.075 6.741 0.379 1.00 0.00 H new ATOM 190 N ASP A 26 2.581 -0.051 1.212 1.00 0.00 N ATOM 191 CA ASP A 26 3.430 -0.975 1.942 1.00 0.00 C ATOM 192 C ASP A 26 4.547 -1.485 1.038 1.00 0.00 C ATOM 193 O ASP A 26 5.623 -1.860 1.506 1.00 0.00 O ATOM 194 CB ASP A 26 2.589 -2.153 2.423 1.00 0.00 C ATOM 195 CG ASP A 26 3.365 -2.971 3.448 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.090 -3.863 3.040 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.224 -2.692 4.627 1.00 0.00 O ATOM 0 H ASP A 26 1.676 -0.434 0.940 1.00 0.00 H new ATOM 0 HA ASP A 26 3.872 -0.461 2.796 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.661 -1.790 2.864 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.315 -2.783 1.577 1.00 0.00 H new ATOM 202 N PHE A 27 4.278 -1.497 -0.265 1.00 0.00 N ATOM 203 CA PHE A 27 5.261 -1.966 -1.234 1.00 0.00 C ATOM 204 C PHE A 27 6.363 -0.928 -1.419 1.00 0.00 C ATOM 205 O PHE A 27 7.542 -1.274 -1.501 1.00 0.00 O ATOM 206 CB PHE A 27 4.569 -2.259 -2.577 1.00 0.00 C ATOM 207 CG PHE A 27 5.228 -1.479 -3.693 1.00 0.00 C ATOM 208 CD1 PHE A 27 5.019 -0.098 -3.806 1.00 0.00 C ATOM 209 CD2 PHE A 27 6.052 -2.135 -4.609 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.632 0.624 -4.830 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.665 -1.413 -5.636 1.00 0.00 C ATOM 212 CZ PHE A 27 6.456 -0.033 -5.749 1.00 0.00 C ATOM 0 H PHE A 27 3.394 -1.190 -0.671 1.00 0.00 H new ATOM 0 HA PHE A 27 5.715 -2.884 -0.862 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.618 -3.326 -2.793 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.513 -1.995 -2.514 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.381 0.409 -3.098 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.215 -3.199 -4.524 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.470 1.689 -4.913 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.302 -1.921 -6.345 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.930 0.523 -6.544 1.00 0.00 H new ATOM 222 N LEU A 28 5.978 0.342 -1.486 1.00 0.00 N ATOM 223 CA LEU A 28 6.961 1.395 -1.663 1.00 0.00 C ATOM 224 C LEU A 28 7.761 1.561 -0.381 1.00 0.00 C ATOM 225 O LEU A 28 8.945 1.888 -0.416 1.00 0.00 O ATOM 226 CB LEU A 28 6.288 2.710 -2.088 1.00 0.00 C ATOM 227 CG LEU A 28 5.640 3.392 -0.883 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.686 4.190 -0.085 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.538 4.343 -1.368 1.00 0.00 C ATOM 0 H LEU A 28 5.011 0.660 -1.422 1.00 0.00 H new ATOM 0 HA LEU A 28 7.646 1.117 -2.464 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.026 3.375 -2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.534 2.510 -2.850 1.00 0.00 H new ATOM 0 HG LEU A 28 5.214 2.626 -0.235 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.205 4.668 0.769 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.466 3.516 0.268 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.129 4.952 -0.726 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.075 4.830 -0.510 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.972 5.098 -2.024 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.784 3.777 -1.915 1.00 0.00 H new ATOM 241 N ARG A 29 7.118 1.278 0.750 1.00 0.00 N ATOM 242 CA ARG A 29 7.801 1.346 2.031 1.00 0.00 C ATOM 243 C ARG A 29 8.871 0.271 2.031 1.00 0.00 C ATOM 244 O ARG A 29 9.950 0.431 2.603 1.00 0.00 O ATOM 245 CB ARG A 29 6.810 1.087 3.175 1.00 0.00 C ATOM 246 CG ARG A 29 6.226 2.411 3.681 1.00 0.00 C ATOM 247 CD ARG A 29 7.149 3.008 4.747 1.00 0.00 C ATOM 248 NE ARG A 29 7.161 2.168 5.938 1.00 0.00 N ATOM 249 CZ ARG A 29 8.111 2.296 6.859 1.00 0.00 C ATOM 250 NH1 ARG A 29 9.053 3.186 6.704 1.00 0.00 N ATOM 251 NH2 ARG A 29 8.101 1.533 7.919 1.00 0.00 N ATOM 0 H ARG A 29 6.137 1.003 0.802 1.00 0.00 H new ATOM 0 HA ARG A 29 8.239 2.333 2.177 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.007 0.436 2.830 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.313 0.568 3.991 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.112 3.110 2.852 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.232 2.246 4.098 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.160 3.102 4.350 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.814 4.012 5.006 1.00 0.00 H new ATOM 0 HE ARG A 29 6.428 1.470 6.067 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.060 3.783 5.877 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.782 3.285 7.410 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.364 0.838 8.040 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.830 1.632 8.625 1.00 0.00 H new ATOM 265 N ASN A 30 8.544 -0.826 1.360 1.00 0.00 N ATOM 266 CA ASN A 30 9.452 -1.953 1.243 1.00 0.00 C ATOM 267 C ASN A 30 10.533 -1.656 0.206 1.00 0.00 C ATOM 268 O ASN A 30 11.696 -2.017 0.389 1.00 0.00 O ATOM 269 CB ASN A 30 8.665 -3.204 0.832 1.00 0.00 C ATOM 270 CG ASN A 30 9.606 -4.282 0.308 1.00 0.00 C ATOM 271 OD1 ASN A 30 10.583 -4.634 0.970 1.00 0.00 O ATOM 272 ND2 ASN A 30 9.367 -4.830 -0.853 1.00 0.00 N ATOM 0 H ASN A 30 7.650 -0.957 0.887 1.00 0.00 H new ATOM 0 HA ASN A 30 9.931 -2.126 2.207 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.106 -3.586 1.687 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.936 -2.946 0.064 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.990 -5.552 -1.214 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.557 -4.536 -1.399 1.00 0.00 H new ATOM 279 N LEU A 31 10.142 -0.997 -0.885 1.00 0.00 N ATOM 280 CA LEU A 31 11.092 -0.665 -1.942 1.00 0.00 C ATOM 281 C LEU A 31 11.837 0.626 -1.613 1.00 0.00 C ATOM 282 O LEU A 31 13.059 0.623 -1.462 1.00 0.00 O ATOM 283 CB LEU A 31 10.364 -0.519 -3.283 1.00 0.00 C ATOM 284 CG LEU A 31 10.403 -1.853 -4.035 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.565 -2.886 -3.279 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.839 -1.660 -5.444 1.00 0.00 C ATOM 0 H LEU A 31 9.186 -0.687 -1.057 1.00 0.00 H new ATOM 0 HA LEU A 31 11.817 -1.476 -2.016 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.331 -0.214 -3.116 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.835 0.261 -3.881 1.00 0.00 H new ATOM 0 HG LEU A 31 11.432 -2.205 -4.105 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.591 -3.836 -3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.971 -3.021 -2.277 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.535 -2.538 -3.209 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.866 -2.609 -5.980 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.809 -1.310 -5.379 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.439 -0.924 -5.979 1.00 0.00 H new ATOM 298 N VAL A 32 11.099 1.726 -1.495 1.00 0.00 N ATOM 299 CA VAL A 32 11.722 3.003 -1.174 1.00 0.00 C ATOM 300 C VAL A 32 12.619 2.837 0.045 1.00 0.00 C ATOM 301 O VAL A 32 13.586 3.578 0.221 1.00 0.00 O ATOM 302 CB VAL A 32 10.646 4.069 -0.905 1.00 0.00 C ATOM 303 CG1 VAL A 32 10.317 4.126 0.592 1.00 0.00 C ATOM 304 CG2 VAL A 32 11.157 5.440 -1.360 1.00 0.00 C ATOM 0 H VAL A 32 10.087 1.759 -1.615 1.00 0.00 H new ATOM 0 HA VAL A 32 12.325 3.331 -2.021 1.00 0.00 H new ATOM 0 HB VAL A 32 9.745 3.806 -1.460 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.554 4.884 0.768 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.946 3.155 0.920 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.217 4.379 1.153 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.394 6.194 -1.169 1.00 0.00 H new ATOM 0 HG22 VAL A 32 12.063 5.692 -0.808 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.378 5.410 -2.427 1.00 0.00 H new HETATM 314 N NH2 A 33 12.351 1.886 0.896 1.00 0.00 N TER 317 NH2 A 33