USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 25 hydrogens (7 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 NoAdj-H: A 334 SEP H2 : A 334 SEP N : A 333 ALA C :(H bumps) USER MOD NoAdj-H: A 335 TPO H2 : A 335 TPO N : A 334 SEP C :(H bumps) USER MOD NoAdj-H: A 335 TPO H : A 335 TPO N : A 334 SEP C :(H bumps) USER MOD NoAdj-H: A 336 TPO H2 : A 336 TPO N : A 335 TPO C :(H bumps) USER MOD NoAdj-H: A 338 SEP H2 : A 338 SEP N : A 337 VAL C :(H bumps) USER MOD NoAdj-H: A 340 TPO H2 : A 340 TPO N : A 339 LYS C :(H bumps) USER MOD NoAdj-H: A 340 TPO H : A 340 TPO N : A 339 LYS C :(H bumps) USER MOD NoAdj-H: A 342 TPO H2 : A 342 TPO N : A 341 GLU C :(H bumps) USER MOD NoAdj-H: A 343 SEP H2 : A 343 SEP N : A 342 TPO C :(H bumps) USER MOD Single : A 339 LYS NZ :NH3+ 168:sc= -0.149 (180deg=-0.79) USER MOD Single : A 344 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 -0.269 7.789 -2.886 1.00 99.99 N ATOM 2 CA ASP A 330 1.073 7.358 -3.320 1.00 99.99 C ATOM 3 C ASP A 330 1.859 6.563 -2.253 1.00 99.99 C ATOM 4 O ASP A 330 3.026 6.234 -2.469 1.00 99.99 O ATOM 5 CB ASP A 330 1.867 8.586 -3.806 1.00 99.99 C ATOM 6 CG ASP A 330 2.209 9.644 -2.743 1.00 99.99 C ATOM 7 OD1 ASP A 330 1.272 10.162 -2.096 1.00 99.99 O ATOM 8 OD2 ASP A 330 3.416 9.942 -2.627 1.00 99.99 O ATOM 0 HA ASP A 330 0.933 6.654 -4.140 1.00 99.99 H new ATOM 0 HB2 ASP A 330 2.798 8.236 -4.252 1.00 99.99 H new ATOM 0 HB3 ASP A 330 1.296 9.070 -4.599 1.00 99.99 H new ATOM 12 N ASP A 331 1.131 6.070 -1.249 1.00 99.99 N ATOM 13 CA ASP A 331 1.665 5.378 -0.055 1.00 99.99 C ATOM 14 C ASP A 331 2.489 4.101 -0.295 1.00 99.99 C ATOM 15 O ASP A 331 3.601 4.001 0.227 1.00 99.99 O ATOM 16 CB ASP A 331 0.550 5.157 0.982 1.00 99.99 C ATOM 17 CG ASP A 331 -0.788 4.676 0.403 1.00 99.99 C ATOM 18 OD1 ASP A 331 -0.944 3.446 0.253 1.00 99.99 O ATOM 19 OD2 ASP A 331 -1.638 5.557 0.151 1.00 99.99 O ATOM 0 H ASP A 331 0.113 6.140 -1.237 1.00 99.99 H new ATOM 0 HA ASP A 331 2.413 6.066 0.338 1.00 99.99 H new ATOM 0 HB2 ASP A 331 0.895 4.427 1.714 1.00 99.99 H new ATOM 0 HB3 ASP A 331 0.382 6.091 1.518 1.00 99.99 H new ATOM 21 N GLU A 332 1.917 3.134 -1.010 1.00 99.99 N ATOM 22 CA GLU A 332 2.607 1.896 -1.427 1.00 99.99 C ATOM 23 C GLU A 332 2.905 1.973 -2.942 1.00 99.99 C ATOM 24 O GLU A 332 2.408 2.862 -3.632 1.00 99.99 O ATOM 25 CB GLU A 332 1.704 0.725 -1.010 1.00 99.99 C ATOM 26 CG GLU A 332 2.322 -0.673 -1.136 1.00 99.99 C ATOM 27 CD GLU A 332 2.165 -1.330 -2.510 1.00 99.99 C ATOM 28 OE1 GLU A 332 1.069 -1.220 -3.104 1.00 99.99 O ATOM 29 OE2 GLU A 332 3.156 -1.971 -2.920 1.00 99.99 O ATOM 0 H GLU A 332 0.948 3.181 -1.325 1.00 99.99 H new ATOM 0 HA GLU A 332 3.576 1.755 -0.948 1.00 99.99 H new ATOM 0 HB2 GLU A 332 1.401 0.876 0.026 1.00 99.99 H new ATOM 0 HB3 GLU A 332 0.798 0.757 -1.615 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.384 -0.606 -0.901 1.00 99.99 H new ATOM 0 HG3 GLU A 332 1.870 -1.322 -0.386 1.00 99.99 H new ATOM 31 N ALA A 333 3.849 1.145 -3.393 1.00 99.99 N ATOM 32 CA ALA A 333 4.397 1.202 -4.767 1.00 99.99 C ATOM 33 C ALA A 333 3.633 0.488 -5.896 1.00 99.99 C ATOM 34 O ALA A 333 3.590 1.015 -7.013 1.00 99.99 O ATOM 35 CB ALA A 333 5.844 0.701 -4.729 1.00 99.99 C ATOM 0 H ALA A 333 4.263 0.410 -2.820 1.00 99.99 H new ATOM 0 HA ALA A 333 4.298 2.251 -5.044 1.00 99.99 H new ATOM 0 HB1 ALA A 333 6.267 0.735 -5.733 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.432 1.336 -4.066 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.864 -0.325 -4.361 1.00 99.99 H new HETATM 37 N SEP A 334 3.021 -0.660 -5.605 1.00 99.99 N HETATM 38 CA SEP A 334 2.528 -1.625 -6.610 1.00 99.99 C HETATM 39 CB SEP A 334 2.340 -3.007 -5.972 1.00 99.99 C HETATM 40 OG SEP A 334 3.591 -3.507 -5.488 1.00 99.99 O HETATM 41 C SEP A 334 1.295 -1.204 -7.437 1.00 99.99 C HETATM 42 O SEP A 334 1.446 -0.924 -8.627 1.00 99.99 O HETATM 0 HB3 SEP A 334 1.625 -2.942 -5.152 1.00 99.99 H new HETATM 0 HB2 SEP A 334 1.923 -3.699 -6.704 1.00 99.99 H new HETATM 0 HA SEP A 334 3.317 -1.658 -7.361 1.00 99.99 H new HETATM 0 H SEP A 334 3.185 -0.963 -4.645 1.00 99.99 H new HETATM 44 N TPO A 335 0.105 -1.303 -6.838 1.00 99.99 N HETATM 45 CA TPO A 335 -1.191 -1.078 -7.523 1.00 99.99 C HETATM 46 CB TPO A 335 -1.872 -2.429 -7.832 1.00 99.99 C HETATM 47 CG2 TPO A 335 -2.265 -3.231 -6.582 1.00 99.99 C HETATM 48 OG1 TPO A 335 -3.010 -2.218 -8.673 1.00 99.99 O HETATM 49 C TPO A 335 -2.092 -0.111 -6.730 1.00 99.99 C HETATM 50 O TPO A 335 -2.002 -0.027 -5.508 1.00 99.99 O HETATM 0 HG23 TPO A 335 -1.373 -3.448 -5.994 1.00 99.99 H new HETATM 0 HG22 TPO A 335 -2.964 -2.649 -5.981 1.00 99.99 H new HETATM 0 HG21 TPO A 335 -2.737 -4.166 -6.883 1.00 99.99 H new HETATM 0 HB TPO A 335 -1.130 -3.037 -8.350 1.00 99.99 H new HETATM 0 HA TPO A 335 -1.004 -0.587 -8.478 1.00 99.99 H new HETATM 52 N TPO A 336 -3.064 0.463 -7.441 1.00 99.99 N HETATM 53 CA TPO A 336 -3.906 1.563 -6.932 1.00 99.99 C HETATM 54 CB TPO A 336 -4.122 2.576 -8.079 1.00 99.99 C HETATM 55 CG2 TPO A 336 -5.000 2.053 -9.222 1.00 99.99 C HETATM 56 OG1 TPO A 336 -4.649 3.801 -7.564 1.00 99.99 O HETATM 57 C TPO A 336 -5.213 1.161 -6.211 1.00 99.99 C HETATM 58 O TPO A 336 -5.672 1.929 -5.359 1.00 99.99 O HETATM 0 HG23 TPO A 336 -4.538 1.168 -9.660 1.00 99.99 H new HETATM 0 HG22 TPO A 336 -5.985 1.794 -8.835 1.00 99.99 H new HETATM 0 HG21 TPO A 336 -5.102 2.825 -9.985 1.00 99.99 H new HETATM 0 HB TPO A 336 -3.139 2.747 -8.517 1.00 99.99 H new HETATM 0 HA TPO A 336 -3.358 2.026 -6.111 1.00 99.99 H new HETATM 0 H TPO A 336 -2.737 0.476 -8.407 1.00 99.99 H new ATOM 60 N VAL A 337 -5.770 -0.018 -6.499 1.00 99.99 N ATOM 61 CA VAL A 337 -7.140 -0.382 -6.063 1.00 99.99 C ATOM 62 C VAL A 337 -7.225 -0.850 -4.592 1.00 99.99 C ATOM 63 O VAL A 337 -7.552 -0.021 -3.742 1.00 99.99 O ATOM 64 CB VAL A 337 -7.845 -1.317 -7.076 1.00 99.99 C ATOM 65 CG1 VAL A 337 -9.317 -1.560 -6.712 1.00 99.99 C ATOM 66 CG2 VAL A 337 -7.811 -0.746 -8.499 1.00 99.99 C ATOM 0 H VAL A 337 -5.298 -0.747 -7.035 1.00 99.99 H new ATOM 0 HA VAL A 337 -7.718 0.542 -6.068 1.00 99.99 H new ATOM 0 HB VAL A 337 -7.293 -2.256 -7.034 1.00 99.99 H new ATOM 0 HG11 VAL A 337 -9.770 -2.221 -7.451 1.00 99.99 H new ATOM 0 HG12 VAL A 337 -9.377 -2.022 -5.726 1.00 99.99 H new ATOM 0 HG13 VAL A 337 -9.851 -0.610 -6.700 1.00 99.99 H new ATOM 0 HG21 VAL A 337 -8.316 -1.432 -9.179 1.00 99.99 H new ATOM 0 HG22 VAL A 337 -8.317 0.219 -8.516 1.00 99.99 H new ATOM 0 HG23 VAL A 337 -6.776 -0.619 -8.815 1.00 99.99 H new HETATM 68 N SEP A 338 -7.041 -2.152 -4.328 1.00 99.99 N HETATM 69 CA SEP A 338 -7.214 -2.770 -2.991 1.00 99.99 C HETATM 70 CB SEP A 338 -7.496 -4.273 -3.164 1.00 99.99 C HETATM 71 OG SEP A 338 -8.700 -4.522 -3.897 1.00 99.99 O HETATM 72 C SEP A 338 -5.991 -2.542 -2.076 1.00 99.99 C HETATM 73 O SEP A 338 -5.407 -3.477 -1.523 1.00 99.99 O HETATM 0 HB3 SEP A 338 -6.657 -4.740 -3.680 1.00 99.99 H new HETATM 0 HB2 SEP A 338 -7.568 -4.742 -2.183 1.00 99.99 H new HETATM 0 HA SEP A 338 -8.060 -2.289 -2.500 1.00 99.99 H new HETATM 0 H SEP A 338 -7.117 -2.725 -5.168 1.00 99.99 H new ATOM 75 N LYS A 339 -5.795 -1.272 -1.722 1.00 99.99 N ATOM 76 CA LYS A 339 -4.539 -0.792 -1.117 1.00 99.99 C ATOM 77 C LYS A 339 -4.763 -0.431 0.364 1.00 99.99 C ATOM 78 O LYS A 339 -4.990 0.730 0.713 1.00 99.99 O ATOM 79 CB LYS A 339 -4.130 0.402 -1.992 1.00 99.99 C ATOM 80 CG LYS A 339 -2.651 0.793 -1.945 1.00 99.99 C ATOM 81 CD LYS A 339 -2.434 1.994 -2.871 1.00 99.99 C ATOM 82 CE LYS A 339 -0.967 2.405 -3.013 1.00 99.99 C ATOM 83 NZ LYS A 339 -0.181 1.429 -3.784 1.00 99.99 N ATOM 0 H LYS A 339 -6.498 -0.543 -1.844 1.00 99.99 H new ATOM 0 HA LYS A 339 -3.744 -1.538 -1.097 1.00 99.99 H new ATOM 0 HB2 LYS A 339 -4.393 0.177 -3.025 1.00 99.99 H new ATOM 0 HB3 LYS A 339 -4.723 1.266 -1.693 1.00 99.99 H new ATOM 0 HG2 LYS A 339 -2.358 1.043 -0.925 1.00 99.99 H new ATOM 0 HG3 LYS A 339 -2.028 -0.044 -2.259 1.00 99.99 H new ATOM 0 HD2 LYS A 339 -2.833 1.757 -3.857 1.00 99.99 H new ATOM 0 HD3 LYS A 339 -3.004 2.842 -2.491 1.00 99.99 H new ATOM 0 HE2 LYS A 339 -0.911 3.378 -3.501 1.00 99.99 H new ATOM 0 HE3 LYS A 339 -0.527 2.519 -2.022 1.00 99.99 H new ATOM 0 HZ1 LYS A 339 0.743 1.841 -4.026 1.00 99.99 H new ATOM 0 HZ2 LYS A 339 -0.039 0.570 -3.215 1.00 99.99 H new ATOM 0 HZ3 LYS A 339 -0.691 1.185 -4.657 1.00 99.99 H new HETATM 88 N TPO A 340 -4.649 -1.450 1.226 1.00 99.99 N HETATM 89 CA TPO A 340 -4.927 -1.324 2.676 1.00 99.99 C HETATM 90 CB TPO A 340 -6.152 -2.172 3.086 1.00 99.99 C HETATM 91 CG2 TPO A 340 -7.442 -1.696 2.410 1.00 99.99 C HETATM 92 OG1 TPO A 340 -5.931 -3.565 2.846 1.00 99.99 O HETATM 93 C TPO A 340 -3.670 -1.617 3.527 1.00 99.99 C HETATM 94 O TPO A 340 -2.592 -1.143 3.173 1.00 99.99 O HETATM 0 HG23 TPO A 340 -7.639 -0.661 2.690 1.00 99.99 H new HETATM 0 HG22 TPO A 340 -7.332 -1.764 1.328 1.00 99.99 H new HETATM 0 HG21 TPO A 340 -8.274 -2.324 2.730 1.00 99.99 H new HETATM 0 HB TPO A 340 -6.281 -2.032 4.159 1.00 99.99 H new HETATM 0 HA TPO A 340 -5.189 -0.286 2.881 1.00 99.99 H new ATOM 96 N GLU A 341 -3.843 -2.239 4.703 1.00 99.99 N ATOM 97 CA GLU A 341 -2.741 -2.656 5.595 1.00 99.99 C ATOM 98 C GLU A 341 -1.848 -3.725 4.951 1.00 99.99 C ATOM 99 O GLU A 341 -0.642 -3.702 5.180 1.00 99.99 O ATOM 100 CB GLU A 341 -3.303 -3.108 6.955 1.00 99.99 C ATOM 101 CG GLU A 341 -2.286 -3.665 7.971 1.00 99.99 C ATOM 102 CD GLU A 341 -1.144 -2.731 8.399 1.00 99.99 C ATOM 103 OE1 GLU A 341 -1.365 -1.501 8.456 1.00 99.99 O ATOM 104 OE2 GLU A 341 -0.064 -3.282 8.700 1.00 99.99 O ATOM 0 H GLU A 341 -4.766 -2.472 5.070 1.00 99.99 H new ATOM 0 HA GLU A 341 -2.097 -1.793 5.765 1.00 99.99 H new ATOM 0 HB2 GLU A 341 -3.812 -2.260 7.412 1.00 99.99 H new ATOM 0 HB3 GLU A 341 -4.058 -3.873 6.774 1.00 99.99 H new ATOM 0 HG2 GLU A 341 -2.831 -3.965 8.866 1.00 99.99 H new ATOM 0 HG3 GLU A 341 -1.845 -4.568 7.548 1.00 99.99 H new HETATM 106 N TPO A 342 -2.436 -4.640 4.175 1.00 99.99 N HETATM 107 CA TPO A 342 -1.671 -5.617 3.366 1.00 99.99 C HETATM 108 CB TPO A 342 -2.583 -6.638 2.669 1.00 99.99 C HETATM 109 CG2 TPO A 342 -3.191 -7.617 3.676 1.00 99.99 C HETATM 110 OG1 TPO A 342 -3.593 -5.990 1.890 1.00 99.99 O HETATM 111 C TPO A 342 -0.733 -4.938 2.357 1.00 99.99 C HETATM 112 O TPO A 342 0.294 -5.514 1.993 1.00 99.99 O HETATM 0 HG23 TPO A 342 -2.393 -8.156 4.187 1.00 99.99 H new HETATM 0 HG22 TPO A 342 -3.782 -7.066 4.407 1.00 99.99 H new HETATM 0 HG21 TPO A 342 -3.831 -8.327 3.152 1.00 99.99 H new HETATM 0 HB TPO A 342 -1.966 -7.217 1.982 1.00 99.99 H new HETATM 0 HA TPO A 342 -1.046 -6.164 4.072 1.00 99.99 H new HETATM 0 H TPO A 342 -3.453 -4.699 4.218 1.00 99.99 H new HETATM 114 N SEP A 343 -1.130 -3.756 1.878 1.00 99.99 N HETATM 115 CA SEP A 343 -0.241 -2.865 1.115 1.00 99.99 C HETATM 116 CB SEP A 343 -1.042 -1.813 0.342 1.00 99.99 C HETATM 117 OG SEP A 343 -1.680 -2.429 -0.780 1.00 99.99 O HETATM 118 C SEP A 343 0.828 -2.201 1.997 1.00 99.99 C HETATM 119 O SEP A 343 1.988 -2.176 1.591 1.00 99.99 O HETATM 0 HB3 SEP A 343 -1.788 -1.358 0.993 1.00 99.99 H new HETATM 0 HB2 SEP A 343 -0.382 -1.013 0.005 1.00 99.99 H new HETATM 0 HA SEP A 343 0.286 -3.493 0.397 1.00 99.99 H new HETATM 0 H SEP A 343 -2.140 -3.621 1.842 1.00 99.99 H new ATOM 121 N GLN A 344 0.457 -1.773 3.206 1.00 99.99 N ATOM 122 CA GLN A 344 1.394 -1.158 4.174 1.00 99.99 C ATOM 123 C GLN A 344 2.564 -2.078 4.555 1.00 99.99 C ATOM 124 O GLN A 344 3.690 -1.592 4.599 1.00 99.99 O ATOM 125 CB GLN A 344 0.708 -0.730 5.483 1.00 99.99 C ATOM 126 CG GLN A 344 -0.480 0.233 5.361 1.00 99.99 C ATOM 127 CD GLN A 344 -0.153 1.592 4.731 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.290 2.518 5.403 1.00 99.99 O ATOM 129 NE2 GLN A 344 -0.450 1.684 3.436 1.00 99.99 N ATOM 0 H GLN A 344 -0.501 -1.839 3.550 1.00 99.99 H new ATOM 0 HA GLN A 344 1.771 -0.283 3.645 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.365 -1.629 5.996 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.458 -0.264 6.123 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -1.258 -0.247 4.768 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -0.895 0.401 6.355 1.00 99.99 H new ATOM 0 HE21 GLN A 344 -0.816 0.873 2.938 1.00 99.99 H new ATOM 0 HE22 GLN A 344 -0.312 2.566 2.942 1.00 99.99 H new ATOM 133 N VAL A 345 2.301 -3.379 4.762 1.00 99.99 N ATOM 134 CA VAL A 345 3.288 -4.355 5.267 1.00 99.99 C ATOM 135 C VAL A 345 4.424 -4.629 4.255 1.00 99.99 C ATOM 136 O VAL A 345 5.545 -4.915 4.678 1.00 99.99 O ATOM 137 CB VAL A 345 2.659 -5.692 5.732 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.644 -6.516 6.571 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.390 -5.516 6.571 1.00 99.99 C ATOM 0 H VAL A 345 1.385 -3.790 4.582 1.00 99.99 H new ATOM 0 HA VAL A 345 3.717 -3.875 6.147 1.00 99.99 H new ATOM 0 HB VAL A 345 2.403 -6.206 4.806 1.00 99.99 H new ATOM 0 HG11 VAL A 345 3.169 -7.447 6.880 1.00 99.99 H new ATOM 0 HG12 VAL A 345 4.529 -6.740 5.976 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.935 -5.947 7.454 1.00 99.99 H new ATOM 0 HG21 VAL A 345 1.006 -6.494 6.860 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.623 -4.938 7.466 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.637 -4.990 5.985 1.00 99.99 H new ATOM 141 N ALA A 346 4.121 -4.562 2.958 1.00 99.99 N ATOM 142 CA ALA A 346 5.144 -4.749 1.903 1.00 99.99 C ATOM 143 C ALA A 346 6.296 -3.727 2.024 1.00 99.99 C ATOM 144 O ALA A 346 7.437 -4.113 1.762 1.00 99.99 O ATOM 145 CB ALA A 346 4.496 -4.794 0.513 1.00 99.99 C ATOM 0 H ALA A 346 3.182 -4.381 2.604 1.00 99.99 H new ATOM 0 HA ALA A 346 5.615 -5.721 2.051 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.268 -4.932 -0.244 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.790 -5.624 0.467 1.00 99.99 H new ATOM 0 HB3 ALA A 346 3.969 -3.858 0.327 1.00 99.99 H new ATOM 147 N PRO A 347 6.028 -2.451 2.357 1.00 99.99 N ATOM 148 CA PRO A 347 7.043 -1.581 2.985 1.00 99.99 C ATOM 149 C PRO A 347 7.401 -1.946 4.438 1.00 99.99 C ATOM 150 O PRO A 347 8.578 -2.188 4.714 1.00 99.99 O ATOM 151 CB PRO A 347 6.480 -0.161 2.881 1.00 99.99 C ATOM 152 CG PRO A 347 5.689 -0.221 1.581 1.00 99.99 C ATOM 153 CD PRO A 347 5.044 -1.604 1.653 1.00 99.99 C ATOM 0 HA PRO A 347 7.994 -1.698 2.465 1.00 99.99 H new ATOM 0 HB2 PRO A 347 5.846 0.089 3.732 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.271 0.588 2.842 1.00 99.99 H new ATOM 0 HG2 PRO A 347 4.944 0.572 1.522 1.00 99.99 H new ATOM 0 HG3 PRO A 347 6.334 -0.118 0.708 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.097 -1.570 2.191 1.00 99.99 H new ATOM 0 HD3 PRO A 347 4.831 -1.992 0.657 1.00 99.99 H new ATOM 154 N ALA A 348 6.415 -1.955 5.342 1.00 99.99 N ATOM 155 CA ALA A 348 6.606 -2.204 6.787 1.00 99.99 C ATOM 156 C ALA A 348 5.289 -2.592 7.475 1.00 99.99 C ATOM 157 O ALA A 348 5.280 -3.689 8.074 1.00 99.99 O ATOM 158 CB ALA A 348 7.193 -0.966 7.479 1.00 99.99 C ATOM 159 OXT ALA A 348 4.321 -1.802 7.398 1.00 99.99 O ATOM 0 H ALA A 348 5.441 -1.787 5.091 1.00 99.99 H new ATOM 0 HA ALA A 348 7.303 -3.037 6.877 1.00 99.99 H new ATOM 0 HB1 ALA A 348 7.325 -1.171 8.541 1.00 99.99 H new ATOM 0 HB2 ALA A 348 8.158 -0.723 7.033 1.00 99.99 H new ATOM 0 HB3 ALA A 348 6.513 -0.123 7.354 1.00 99.99 H new TER 161 ALA A 348