USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=1 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+ -103:sc= -3.65! (180deg=-6.23!) USER MOD Single : A 22 GLN : amide:sc= -5.58! C(o=-5.6!,f=-3.8!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -5.62! C(o=-5.6!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.551 -1.759 -0.688 1.00 0.00 N ATOM 2 CA GLY A 16 -12.636 -0.592 -1.612 1.00 0.00 C ATOM 3 C GLY A 16 -11.320 -0.442 -2.367 1.00 0.00 C ATOM 4 O GLY A 16 -10.306 -1.028 -1.989 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.457 -0.731 -2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.849 0.316 -1.049 1.00 0.00 H new ATOM 7 N PHE A 17 -11.345 0.346 -3.437 1.00 0.00 N ATOM 8 CA PHE A 17 -10.148 0.566 -4.240 1.00 0.00 C ATOM 9 C PHE A 17 -9.083 1.291 -3.425 1.00 0.00 C ATOM 10 O PHE A 17 -7.888 1.056 -3.599 1.00 0.00 O ATOM 11 CB PHE A 17 -10.494 1.394 -5.479 1.00 0.00 C ATOM 12 CG PHE A 17 -9.256 1.570 -6.325 1.00 0.00 C ATOM 13 CD1 PHE A 17 -8.791 0.512 -7.115 1.00 0.00 C ATOM 14 CD2 PHE A 17 -8.573 2.793 -6.321 1.00 0.00 C ATOM 15 CE1 PHE A 17 -7.643 0.675 -7.900 1.00 0.00 C ATOM 16 CE2 PHE A 17 -7.424 2.956 -7.105 1.00 0.00 C ATOM 17 CZ PHE A 17 -6.959 1.897 -7.895 1.00 0.00 C ATOM 0 H PHE A 17 -12.175 0.840 -3.766 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.758 -0.404 -4.548 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.275 0.898 -6.056 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -10.887 2.367 -5.182 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.318 -0.431 -7.119 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.932 3.610 -5.713 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.285 -0.142 -8.509 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.896 3.898 -7.100 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.073 2.023 -8.500 1.00 0.00 H new ATOM 27 N LYS A 18 -9.523 2.170 -2.531 1.00 0.00 N ATOM 28 CA LYS A 18 -8.598 2.919 -1.693 1.00 0.00 C ATOM 29 C LYS A 18 -8.053 2.029 -0.582 1.00 0.00 C ATOM 30 O LYS A 18 -6.897 2.156 -0.176 1.00 0.00 O ATOM 31 CB LYS A 18 -9.308 4.129 -1.084 1.00 0.00 C ATOM 32 CG LYS A 18 -9.905 4.986 -2.202 1.00 0.00 C ATOM 33 CD LYS A 18 -10.272 6.368 -1.652 1.00 0.00 C ATOM 34 CE LYS A 18 -11.169 6.209 -0.422 1.00 0.00 C ATOM 35 NZ LYS A 18 -10.331 5.879 0.765 1.00 0.00 N ATOM 0 H LYS A 18 -10.508 2.379 -2.370 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.768 3.263 -2.310 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.094 3.799 -0.405 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.605 4.718 -0.495 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.189 5.087 -3.018 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.790 4.500 -2.613 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.368 6.917 -1.387 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.786 6.950 -2.417 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.725 7.129 -0.243 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.902 5.421 -0.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.413 4.864 0.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.337 6.111 0.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.657 6.431 1.584 1.00 0.00 H new ATOM 49 N ARG A 19 -8.897 1.127 -0.096 1.00 0.00 N ATOM 50 CA ARG A 19 -8.495 0.219 0.969 1.00 0.00 C ATOM 51 C ARG A 19 -7.329 -0.652 0.519 1.00 0.00 C ATOM 52 O ARG A 19 -6.382 -0.870 1.272 1.00 0.00 O ATOM 53 CB ARG A 19 -9.674 -0.666 1.378 1.00 0.00 C ATOM 54 CG ARG A 19 -10.846 0.219 1.843 1.00 0.00 C ATOM 55 CD ARG A 19 -11.610 -0.451 3.000 1.00 0.00 C ATOM 56 NE ARG A 19 -11.472 0.323 4.239 1.00 0.00 N ATOM 57 CZ ARG A 19 -10.305 0.818 4.650 1.00 0.00 C ATOM 58 NH1 ARG A 19 -9.211 0.583 3.980 1.00 0.00 N ATOM 59 NH2 ARG A 19 -10.255 1.533 5.742 1.00 0.00 N ATOM 0 H ARG A 19 -9.857 1.006 -0.420 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.178 0.813 1.826 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.985 -1.287 0.538 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.374 -1.341 2.179 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.469 1.190 2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.525 0.400 1.009 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.664 -0.542 2.740 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.231 -1.461 3.154 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.302 0.489 4.808 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.244 0.016 3.133 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.323 0.967 4.303 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.106 1.710 6.275 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.365 1.914 6.061 1.00 0.00 H new ATOM 73 N ILE A 20 -7.404 -1.147 -0.711 1.00 0.00 N ATOM 74 CA ILE A 20 -6.343 -1.993 -1.246 1.00 0.00 C ATOM 75 C ILE A 20 -5.109 -1.156 -1.572 1.00 0.00 C ATOM 76 O ILE A 20 -3.975 -1.614 -1.419 1.00 0.00 O ATOM 77 CB ILE A 20 -6.822 -2.719 -2.504 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.393 -1.706 -3.497 1.00 0.00 C ATOM 79 CG2 ILE A 20 -7.909 -3.729 -2.130 1.00 0.00 C ATOM 80 CD1 ILE A 20 -7.916 -2.441 -4.729 1.00 0.00 C ATOM 0 H ILE A 20 -8.180 -0.980 -1.351 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.081 -2.732 -0.489 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.980 -3.240 -2.960 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.198 -1.137 -3.031 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.623 -0.991 -3.786 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.250 -4.246 -3.027 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.504 -4.455 -1.425 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.749 -3.207 -1.671 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.323 -1.720 -5.437 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.100 -2.990 -5.199 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.699 -3.139 -4.431 1.00 0.00 H new ATOM 92 N VAL A 21 -5.335 0.078 -2.014 1.00 0.00 N ATOM 93 CA VAL A 21 -4.229 0.965 -2.344 1.00 0.00 C ATOM 94 C VAL A 21 -3.268 1.042 -1.163 1.00 0.00 C ATOM 95 O VAL A 21 -2.061 1.205 -1.338 1.00 0.00 O ATOM 96 CB VAL A 21 -4.758 2.364 -2.688 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.625 3.391 -2.580 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.312 2.366 -4.118 1.00 0.00 C ATOM 0 H VAL A 21 -6.262 0.481 -2.150 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.700 0.571 -3.212 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.551 2.628 -1.988 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.007 4.382 -2.825 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.233 3.395 -1.563 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.828 3.127 -3.275 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.687 3.360 -4.361 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.519 2.097 -4.816 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.124 1.643 -4.195 1.00 0.00 H new ATOM 108 N GLN A 22 -3.820 0.918 0.040 1.00 0.00 N ATOM 109 CA GLN A 22 -3.009 0.967 1.252 1.00 0.00 C ATOM 110 C GLN A 22 -1.996 -0.181 1.268 1.00 0.00 C ATOM 111 O GLN A 22 -0.926 -0.067 1.865 1.00 0.00 O ATOM 112 CB GLN A 22 -3.919 0.911 2.493 1.00 0.00 C ATOM 113 CG GLN A 22 -4.230 -0.544 2.877 1.00 0.00 C ATOM 114 CD GLN A 22 -3.185 -1.069 3.853 1.00 0.00 C ATOM 115 OE1 GLN A 22 -3.435 -2.035 4.573 1.00 0.00 O ATOM 116 NE2 GLN A 22 -2.022 -0.487 3.920 1.00 0.00 N ATOM 0 H GLN A 22 -4.818 0.784 0.202 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.454 1.905 1.268 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.434 1.416 3.328 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.848 1.445 2.293 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.221 -0.604 3.327 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.248 -1.167 1.983 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.817 0.314 3.322 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.316 -0.832 4.570 1.00 0.00 H new ATOM 125 N ARG A 23 -2.342 -1.287 0.610 1.00 0.00 N ATOM 126 CA ARG A 23 -1.456 -2.448 0.561 1.00 0.00 C ATOM 127 C ARG A 23 -0.200 -2.151 -0.246 1.00 0.00 C ATOM 128 O ARG A 23 0.879 -2.646 0.080 1.00 0.00 O ATOM 129 CB ARG A 23 -2.183 -3.648 -0.055 1.00 0.00 C ATOM 130 CG ARG A 23 -3.526 -3.861 0.646 1.00 0.00 C ATOM 131 CD ARG A 23 -4.316 -4.950 -0.086 1.00 0.00 C ATOM 132 NE ARG A 23 -5.391 -5.448 0.763 1.00 0.00 N ATOM 133 CZ ARG A 23 -6.393 -6.160 0.258 1.00 0.00 C ATOM 134 NH1 ARG A 23 -6.425 -6.427 -1.019 1.00 0.00 N ATOM 135 NH2 ARG A 23 -7.344 -6.595 1.039 1.00 0.00 N ATOM 0 H ARG A 23 -3.222 -1.403 0.108 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.165 -2.683 1.585 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.342 -3.480 -1.120 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.568 -4.543 0.038 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.365 -4.150 1.685 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.094 -2.931 0.658 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.729 -4.550 -1.012 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.651 -5.769 -0.362 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.374 -5.246 1.763 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.681 -6.089 -1.629 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.194 -6.974 -1.407 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.318 -6.388 2.038 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.113 -7.141 0.651 1.00 0.00 H new ATOM 149 N ILE A 24 -0.327 -1.343 -1.292 1.00 0.00 N ATOM 150 CA ILE A 24 0.832 -1.015 -2.099 1.00 0.00 C ATOM 151 C ILE A 24 1.748 -0.096 -1.314 1.00 0.00 C ATOM 152 O ILE A 24 2.968 -0.190 -1.402 1.00 0.00 O ATOM 153 CB ILE A 24 0.430 -0.327 -3.401 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.404 -1.283 -4.259 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.701 0.053 -4.158 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.715 -1.609 -3.542 1.00 0.00 C ATOM 0 H ILE A 24 -1.202 -0.913 -1.593 1.00 0.00 H new ATOM 0 HA ILE A 24 1.345 -1.944 -2.347 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.163 0.561 -3.183 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.611 -0.830 -5.228 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.156 -2.199 -4.449 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.434 0.546 -5.093 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.299 0.730 -3.548 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.278 -0.846 -4.374 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.306 -2.289 -4.155 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.498 -2.080 -2.583 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.277 -0.690 -3.375 1.00 0.00 H new ATOM 168 N LYS A 25 1.148 0.785 -0.529 1.00 0.00 N ATOM 169 CA LYS A 25 1.929 1.704 0.280 1.00 0.00 C ATOM 170 C LYS A 25 3.002 0.923 1.016 1.00 0.00 C ATOM 171 O LYS A 25 4.102 1.412 1.256 1.00 0.00 O ATOM 172 CB LYS A 25 1.033 2.436 1.275 1.00 0.00 C ATOM 173 CG LYS A 25 -0.019 3.233 0.506 1.00 0.00 C ATOM 174 CD LYS A 25 -0.795 4.131 1.478 1.00 0.00 C ATOM 175 CE LYS A 25 -0.183 5.536 1.485 1.00 0.00 C ATOM 176 NZ LYS A 25 -0.521 6.220 2.767 1.00 0.00 N ATOM 0 H LYS A 25 0.137 0.882 -0.436 1.00 0.00 H new ATOM 0 HA LYS A 25 2.395 2.448 -0.366 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.550 1.722 1.943 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.629 3.103 1.898 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.460 3.840 -0.263 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.703 2.555 -0.004 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.843 4.182 1.183 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.767 3.707 2.482 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.899 5.473 1.368 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.562 6.113 0.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.106 7.173 2.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.554 6.292 2.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.139 5.672 3.564 1.00 0.00 H new ATOM 190 N ASP A 26 2.669 -0.309 1.351 1.00 0.00 N ATOM 191 CA ASP A 26 3.607 -1.182 2.034 1.00 0.00 C ATOM 192 C ASP A 26 4.689 -1.629 1.054 1.00 0.00 C ATOM 193 O ASP A 26 5.835 -1.879 1.437 1.00 0.00 O ATOM 194 CB ASP A 26 2.866 -2.406 2.567 1.00 0.00 C ATOM 195 CG ASP A 26 3.762 -3.191 3.518 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.903 -2.795 3.687 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.294 -4.176 4.065 1.00 0.00 O ATOM 0 H ASP A 26 1.758 -0.728 1.162 1.00 0.00 H new ATOM 0 HA ASP A 26 4.067 -0.646 2.864 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.959 -2.094 3.085 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.557 -3.043 1.738 1.00 0.00 H new ATOM 202 N PHE A 27 4.316 -1.717 -0.221 1.00 0.00 N ATOM 203 CA PHE A 27 5.258 -2.128 -1.254 1.00 0.00 C ATOM 204 C PHE A 27 6.295 -1.034 -1.473 1.00 0.00 C ATOM 205 O PHE A 27 7.489 -1.311 -1.587 1.00 0.00 O ATOM 206 CB PHE A 27 4.510 -2.434 -2.561 1.00 0.00 C ATOM 207 CG PHE A 27 5.115 -1.659 -3.711 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.859 -0.290 -3.847 1.00 0.00 C ATOM 209 CD2 PHE A 27 5.931 -2.311 -4.639 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.415 0.427 -4.905 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.487 -1.595 -5.699 1.00 0.00 C ATOM 212 CZ PHE A 27 6.231 -0.224 -5.835 1.00 0.00 C ATOM 0 H PHE A 27 3.376 -1.511 -0.559 1.00 0.00 H new ATOM 0 HA PHE A 27 5.770 -3.035 -0.931 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.555 -3.503 -2.771 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.457 -2.174 -2.454 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.228 0.213 -3.129 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.131 -3.367 -4.536 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.216 1.484 -5.006 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.117 -2.099 -6.417 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.663 0.328 -6.656 1.00 0.00 H new ATOM 222 N LEU A 28 5.831 0.210 -1.529 1.00 0.00 N ATOM 223 CA LEU A 28 6.734 1.327 -1.731 1.00 0.00 C ATOM 224 C LEU A 28 7.544 1.559 -0.466 1.00 0.00 C ATOM 225 O LEU A 28 8.689 2.008 -0.523 1.00 0.00 O ATOM 226 CB LEU A 28 5.967 2.591 -2.158 1.00 0.00 C ATOM 227 CG LEU A 28 5.233 3.198 -0.962 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.200 4.032 -0.104 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.092 4.094 -1.463 1.00 0.00 C ATOM 0 H LEU A 28 4.847 0.464 -1.438 1.00 0.00 H new ATOM 0 HA LEU A 28 7.422 1.089 -2.543 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.660 3.321 -2.576 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.253 2.343 -2.943 1.00 0.00 H new ATOM 0 HG LEU A 28 4.828 2.391 -0.352 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.661 4.457 0.743 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.005 3.394 0.261 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.620 4.837 -0.707 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.568 4.527 -0.611 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.501 4.893 -2.081 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.395 3.499 -2.053 1.00 0.00 H new ATOM 241 N ARG A 29 6.960 1.201 0.675 1.00 0.00 N ATOM 242 CA ARG A 29 7.655 1.327 1.942 1.00 0.00 C ATOM 243 C ARG A 29 8.927 0.512 1.849 1.00 0.00 C ATOM 244 O ARG A 29 9.978 0.900 2.358 1.00 0.00 O ATOM 245 CB ARG A 29 6.779 0.789 3.074 1.00 0.00 C ATOM 246 CG ARG A 29 5.731 1.841 3.469 1.00 0.00 C ATOM 247 CD ARG A 29 6.228 2.677 4.654 1.00 0.00 C ATOM 248 NE ARG A 29 5.220 2.685 5.709 1.00 0.00 N ATOM 249 CZ ARG A 29 3.938 2.939 5.461 1.00 0.00 C ATOM 250 NH1 ARG A 29 3.555 3.253 4.253 1.00 0.00 N ATOM 251 NH2 ARG A 29 3.064 2.885 6.428 1.00 0.00 N ATOM 0 H ARG A 29 6.014 0.825 0.743 1.00 0.00 H new ATOM 0 HA ARG A 29 7.881 2.373 2.150 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.284 -0.129 2.758 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.397 0.537 3.936 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.522 2.492 2.620 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.794 1.349 3.731 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.163 2.266 5.035 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.437 3.697 4.330 1.00 0.00 H new ATOM 0 HE ARG A 29 5.508 2.489 6.668 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.239 3.304 3.498 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.572 3.448 4.064 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.364 2.648 7.374 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.081 3.080 6.238 1.00 0.00 H new ATOM 265 N ASN A 30 8.812 -0.628 1.173 1.00 0.00 N ATOM 266 CA ASN A 30 9.950 -1.509 0.989 1.00 0.00 C ATOM 267 C ASN A 30 10.889 -0.953 -0.079 1.00 0.00 C ATOM 268 O ASN A 30 12.085 -0.782 0.162 1.00 0.00 O ATOM 269 CB ASN A 30 9.483 -2.905 0.573 1.00 0.00 C ATOM 270 CG ASN A 30 8.259 -3.312 1.381 1.00 0.00 C ATOM 271 OD1 ASN A 30 8.277 -3.260 2.611 1.00 0.00 O ATOM 272 ND2 ASN A 30 7.189 -3.721 0.758 1.00 0.00 N ATOM 0 H ASN A 30 7.946 -0.958 0.748 1.00 0.00 H new ATOM 0 HA ASN A 30 10.483 -1.575 1.937 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.245 -2.915 -0.491 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.286 -3.626 0.727 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.364 -3.999 1.290 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.177 -3.763 -0.261 1.00 0.00 H new ATOM 279 N LEU A 31 10.343 -0.678 -1.263 1.00 0.00 N ATOM 280 CA LEU A 31 11.149 -0.148 -2.358 1.00 0.00 C ATOM 281 C LEU A 31 11.743 1.203 -1.980 1.00 0.00 C ATOM 282 O LEU A 31 12.963 1.357 -1.914 1.00 0.00 O ATOM 283 CB LEU A 31 10.298 -0.006 -3.625 1.00 0.00 C ATOM 284 CG LEU A 31 10.441 -1.262 -4.490 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.901 -2.472 -3.725 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.649 -1.077 -5.787 1.00 0.00 C ATOM 0 H LEU A 31 9.357 -0.812 -1.486 1.00 0.00 H new ATOM 0 HA LEU A 31 11.963 -0.847 -2.553 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.252 0.145 -3.357 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.612 0.872 -4.189 1.00 0.00 H new ATOM 0 HG LEU A 31 11.492 -1.426 -4.727 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.002 -3.366 -4.340 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.466 -2.601 -2.802 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.849 -2.312 -3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.749 -1.969 -6.405 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.597 -0.915 -5.551 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.036 -0.215 -6.330 1.00 0.00 H new ATOM 298 N VAL A 32 10.879 2.180 -1.723 1.00 0.00 N ATOM 299 CA VAL A 32 11.351 3.504 -1.343 1.00 0.00 C ATOM 300 C VAL A 32 12.312 3.374 -0.170 1.00 0.00 C ATOM 301 O VAL A 32 13.175 4.228 0.034 1.00 0.00 O ATOM 302 CB VAL A 32 10.163 4.405 -0.965 1.00 0.00 C ATOM 303 CG1 VAL A 32 9.896 4.331 0.544 1.00 0.00 C ATOM 304 CG2 VAL A 32 10.474 5.854 -1.352 1.00 0.00 C ATOM 0 H VAL A 32 9.865 2.082 -1.770 1.00 0.00 H new ATOM 0 HA VAL A 32 11.870 3.960 -2.186 1.00 0.00 H new ATOM 0 HB VAL A 32 9.278 4.061 -1.501 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.053 4.974 0.796 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.665 3.303 0.823 1.00 0.00 H new ATOM 0 HG13 VAL A 32 10.781 4.664 1.087 1.00 0.00 H new ATOM 0 HG21 VAL A 32 9.631 6.491 -1.084 1.00 0.00 H new ATOM 0 HG22 VAL A 32 11.366 6.189 -0.822 1.00 0.00 H new ATOM 0 HG23 VAL A 32 10.647 5.915 -2.427 1.00 0.00 H new HETATM 314 N NH2 A 33 12.211 2.332 0.607 1.00 0.00 N TER 317 NH2 A 33