USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, 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 336 TPO H : 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 338 SEP H : 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+ 169:sc= 0.782 (180deg=0.618) USER MOD Single : A 344 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 2.103 6.518 -4.289 1.00 99.99 N ATOM 2 CA ASP A 330 3.483 6.235 -4.725 1.00 99.99 C ATOM 3 C ASP A 330 4.397 5.725 -3.592 1.00 99.99 C ATOM 4 O ASP A 330 5.620 5.689 -3.737 1.00 99.99 O ATOM 5 CB ASP A 330 4.049 7.472 -5.449 1.00 99.99 C ATOM 6 CG ASP A 330 4.113 8.763 -4.619 1.00 99.99 C ATOM 7 OD1 ASP A 330 3.036 9.352 -4.378 1.00 99.99 O ATOM 8 OD2 ASP A 330 5.251 9.191 -4.332 1.00 99.99 O ATOM 0 HA ASP A 330 3.453 5.402 -5.428 1.00 99.99 H new ATOM 0 HB2 ASP A 330 5.055 7.237 -5.798 1.00 99.99 H new ATOM 0 HB3 ASP A 330 3.441 7.661 -6.334 1.00 99.99 H new ATOM 12 N ASP A 331 3.758 5.170 -2.558 1.00 99.99 N ATOM 13 CA ASP A 331 4.409 4.574 -1.377 1.00 99.99 C ATOM 14 C ASP A 331 4.789 3.106 -1.653 1.00 99.99 C ATOM 15 O ASP A 331 5.968 2.804 -1.826 1.00 99.99 O ATOM 16 CB ASP A 331 3.535 4.794 -0.125 1.00 99.99 C ATOM 17 CG ASP A 331 2.073 4.330 -0.235 1.00 99.99 C ATOM 18 OD1 ASP A 331 1.279 5.078 -0.846 1.00 99.99 O ATOM 19 OD2 ASP A 331 1.761 3.278 0.365 1.00 99.99 O ATOM 0 H ASP A 331 2.740 5.119 -2.514 1.00 99.99 H new ATOM 0 HA ASP A 331 5.353 5.077 -1.168 1.00 99.99 H new ATOM 0 HB2 ASP A 331 3.999 4.274 0.714 1.00 99.99 H new ATOM 0 HB3 ASP A 331 3.541 5.857 0.116 1.00 99.99 H new ATOM 21 N GLU A 332 3.797 2.222 -1.552 1.00 99.99 N ATOM 22 CA GLU A 332 3.837 0.831 -2.041 1.00 99.99 C ATOM 23 C GLU A 332 3.521 0.858 -3.550 1.00 99.99 C ATOM 24 O GLU A 332 2.974 1.836 -4.064 1.00 99.99 O ATOM 25 CB GLU A 332 2.797 0.078 -1.200 1.00 99.99 C ATOM 26 CG GLU A 332 2.934 -1.448 -1.210 1.00 99.99 C ATOM 27 CD GLU A 332 2.329 -2.124 -2.440 1.00 99.99 C ATOM 28 OE1 GLU A 332 1.155 -1.825 -2.755 1.00 99.99 O ATOM 29 OE2 GLU A 332 3.068 -2.938 -3.032 1.00 99.99 O ATOM 0 H GLU A 332 2.907 2.457 -1.112 1.00 99.99 H new ATOM 0 HA GLU A 332 4.801 0.333 -1.936 1.00 99.99 H new ATOM 0 HB2 GLU A 332 2.865 0.427 -0.169 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.802 0.340 -1.560 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.991 -1.707 -1.150 1.00 99.99 H new ATOM 0 HG3 GLU A 332 2.456 -1.850 -0.317 1.00 99.99 H new ATOM 31 N ALA A 333 3.920 -0.196 -4.267 1.00 99.99 N ATOM 32 CA ALA A 333 3.885 -0.215 -5.741 1.00 99.99 C ATOM 33 C ALA A 333 2.689 -0.919 -6.409 1.00 99.99 C ATOM 34 O ALA A 333 2.319 -0.546 -7.523 1.00 99.99 O ATOM 35 CB ALA A 333 5.196 -0.818 -6.255 1.00 99.99 C ATOM 0 H ALA A 333 4.275 -1.057 -3.851 1.00 99.99 H new ATOM 0 HA ALA A 333 3.757 0.829 -6.028 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.184 -0.839 -7.345 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.034 -0.212 -5.912 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.303 -1.834 -5.874 1.00 99.99 H new HETATM 37 N SEP A 334 2.088 -1.893 -5.721 1.00 99.99 N HETATM 38 CA SEP A 334 1.072 -2.804 -6.284 1.00 99.99 C HETATM 39 CB SEP A 334 0.745 -3.927 -5.293 1.00 99.99 C HETATM 40 OG SEP A 334 1.896 -4.745 -5.063 1.00 99.99 O HETATM 41 C SEP A 334 -0.241 -2.164 -6.771 1.00 99.99 C HETATM 42 O SEP A 334 -0.647 -2.438 -7.899 1.00 99.99 O HETATM 0 HB3 SEP A 334 0.401 -3.500 -4.351 1.00 99.99 H new HETATM 0 HB2 SEP A 334 -0.070 -4.537 -5.682 1.00 99.99 H new HETATM 0 HA SEP A 334 1.551 -3.185 -7.186 1.00 99.99 H new HETATM 0 H SEP A 334 2.467 -2.064 -4.790 1.00 99.99 H new HETATM 44 N TPO A 335 -0.881 -1.352 -5.925 1.00 99.99 N HETATM 45 CA TPO A 335 -2.240 -0.832 -6.206 1.00 99.99 C HETATM 46 CB TPO A 335 -3.284 -1.895 -5.788 1.00 99.99 C HETATM 47 CG2 TPO A 335 -3.392 -2.112 -4.271 1.00 99.99 C HETATM 48 OG1 TPO A 335 -4.564 -1.568 -6.339 1.00 99.99 O HETATM 49 C TPO A 335 -2.506 0.537 -5.558 1.00 99.99 C HETATM 50 O TPO A 335 -1.746 1.003 -4.708 1.00 99.99 O HETATM 0 HG23 TPO A 335 -2.429 -2.441 -3.881 1.00 99.99 H new HETATM 0 HG22 TPO A 335 -3.679 -1.177 -3.789 1.00 99.99 H new HETATM 0 HG21 TPO A 335 -4.145 -2.872 -4.065 1.00 99.99 H new HETATM 0 HB TPO A 335 -2.929 -2.842 -6.195 1.00 99.99 H new HETATM 0 HA TPO A 335 -2.324 -0.652 -7.278 1.00 99.99 H new HETATM 52 N TPO A 336 -3.532 1.204 -6.089 1.00 99.99 N HETATM 53 CA TPO A 336 -4.145 2.403 -5.486 1.00 99.99 C HETATM 54 CB TPO A 336 -3.933 3.627 -6.404 1.00 99.99 C HETATM 55 CG2 TPO A 336 -4.638 3.524 -7.765 1.00 99.99 C HETATM 56 OG1 TPO A 336 -4.333 4.819 -5.721 1.00 99.99 O HETATM 57 C TPO A 336 -5.632 2.169 -5.120 1.00 99.99 C HETATM 58 O TPO A 336 -6.223 2.972 -4.399 1.00 99.99 O HETATM 0 HG23 TPO A 336 -4.265 2.653 -8.303 1.00 99.99 H new HETATM 0 HG22 TPO A 336 -5.712 3.422 -7.611 1.00 99.99 H new HETATM 0 HG21 TPO A 336 -4.438 4.423 -8.347 1.00 99.99 H new HETATM 0 HB TPO A 336 -2.867 3.659 -6.630 1.00 99.99 H new HETATM 0 HA TPO A 336 -3.643 2.614 -4.542 1.00 99.99 H new ATOM 60 N VAL A 337 -6.179 1.039 -5.576 1.00 99.99 N ATOM 61 CA VAL A 337 -7.607 0.666 -5.453 1.00 99.99 C ATOM 62 C VAL A 337 -7.966 0.406 -3.979 1.00 99.99 C ATOM 63 O VAL A 337 -8.679 1.218 -3.389 1.00 99.99 O ATOM 64 CB VAL A 337 -7.939 -0.506 -6.407 1.00 99.99 C ATOM 65 CG1 VAL A 337 -9.416 -0.914 -6.340 1.00 99.99 C ATOM 66 CG2 VAL A 337 -7.611 -0.153 -7.864 1.00 99.99 C ATOM 0 H VAL A 337 -5.629 0.329 -6.059 1.00 99.99 H new ATOM 0 HA VAL A 337 -8.241 1.494 -5.770 1.00 99.99 H new ATOM 0 HB VAL A 337 -7.321 -1.340 -6.073 1.00 99.99 H new ATOM 0 HG11 VAL A 337 -9.597 -1.740 -7.028 1.00 99.99 H new ATOM 0 HG12 VAL A 337 -9.661 -1.227 -5.325 1.00 99.99 H new ATOM 0 HG13 VAL A 337 -10.041 -0.066 -6.619 1.00 99.99 H new ATOM 0 HG21 VAL A 337 -7.856 -0.998 -8.507 1.00 99.99 H new ATOM 0 HG22 VAL A 337 -8.195 0.716 -8.168 1.00 99.99 H new ATOM 0 HG23 VAL A 337 -6.549 0.074 -7.953 1.00 99.99 H new HETATM 68 N SEP A 338 -7.543 -0.742 -3.437 1.00 99.99 N HETATM 69 CA SEP A 338 -7.711 -1.048 -2.006 1.00 99.99 C HETATM 70 CB SEP A 338 -8.521 -2.335 -1.802 1.00 99.99 C HETATM 71 OG SEP A 338 -9.888 -2.136 -2.174 1.00 99.99 O HETATM 72 C SEP A 338 -6.332 -1.131 -1.337 1.00 99.99 C HETATM 73 O SEP A 338 -5.759 -2.204 -1.137 1.00 99.99 O HETATM 0 HB3 SEP A 338 -8.090 -3.140 -2.397 1.00 99.99 H new HETATM 0 HB2 SEP A 338 -8.464 -2.645 -0.759 1.00 99.99 H new HETATM 0 HA SEP A 338 -8.278 -0.246 -1.534 1.00 99.99 H new ATOM 75 N LYS A 339 -5.843 0.059 -0.996 1.00 99.99 N ATOM 76 CA LYS A 339 -4.524 0.240 -0.366 1.00 99.99 C ATOM 77 C LYS A 339 -4.706 0.429 1.148 1.00 99.99 C ATOM 78 O LYS A 339 -4.868 1.543 1.650 1.00 99.99 O ATOM 79 CB LYS A 339 -3.830 1.417 -1.076 1.00 99.99 C ATOM 80 CG LYS A 339 -2.415 1.695 -0.559 1.00 99.99 C ATOM 81 CD LYS A 339 -1.635 2.638 -1.477 1.00 99.99 C ATOM 82 CE LYS A 339 -0.387 1.920 -1.993 1.00 99.99 C ATOM 83 NZ LYS A 339 0.466 2.788 -2.816 1.00 99.99 N ATOM 0 H LYS A 339 -6.347 0.933 -1.147 1.00 99.99 H new ATOM 0 HA LYS A 339 -3.881 -0.633 -0.476 1.00 99.99 H new ATOM 0 HB2 LYS A 339 -3.783 1.209 -2.145 1.00 99.99 H new ATOM 0 HB3 LYS A 339 -4.436 2.314 -0.952 1.00 99.99 H new ATOM 0 HG2 LYS A 339 -2.474 2.130 0.439 1.00 99.99 H new ATOM 0 HG3 LYS A 339 -1.874 0.754 -0.465 1.00 99.99 H new ATOM 0 HD2 LYS A 339 -2.261 2.951 -2.313 1.00 99.99 H new ATOM 0 HD3 LYS A 339 -1.352 3.540 -0.935 1.00 99.99 H new ATOM 0 HE2 LYS A 339 0.190 1.548 -1.146 1.00 99.99 H new ATOM 0 HE3 LYS A 339 -0.688 1.052 -2.579 1.00 99.99 H new ATOM 0 HZ1 LYS A 339 1.379 2.319 -2.984 1.00 99.99 H new ATOM 0 HZ2 LYS A 339 -0.002 2.972 -3.727 1.00 99.99 H new ATOM 0 HZ3 LYS A 339 0.626 3.688 -2.321 1.00 99.99 H new HETATM 88 N TPO A 340 -4.767 -0.718 1.833 1.00 99.99 N HETATM 89 CA TPO A 340 -4.875 -0.786 3.304 1.00 99.99 C HETATM 90 CB TPO A 340 -6.193 -1.451 3.750 1.00 99.99 C HETATM 91 CG2 TPO A 340 -7.404 -0.556 3.464 1.00 99.99 C HETATM 92 OG1 TPO A 340 -6.351 -2.750 3.169 1.00 99.99 O HETATM 93 C TPO A 340 -3.610 -1.439 3.904 1.00 99.99 C HETATM 94 O TPO A 340 -2.518 -1.175 3.409 1.00 99.99 O HETATM 0 HG23 TPO A 340 -7.296 0.386 4.002 1.00 99.99 H new HETATM 0 HG22 TPO A 340 -7.465 -0.357 2.394 1.00 99.99 H new HETATM 0 HG21 TPO A 340 -8.314 -1.059 3.792 1.00 99.99 H new HETATM 0 HB TPO A 340 -6.137 -1.583 4.830 1.00 99.99 H new HETATM 0 HA TPO A 340 -4.922 0.227 3.704 1.00 99.99 H new ATOM 96 N GLU A 341 -3.757 -2.204 4.990 1.00 99.99 N ATOM 97 CA GLU A 341 -2.620 -2.789 5.737 1.00 99.99 C ATOM 98 C GLU A 341 -1.847 -3.864 4.961 1.00 99.99 C ATOM 99 O GLU A 341 -0.627 -3.933 5.101 1.00 99.99 O ATOM 100 CB GLU A 341 -3.115 -3.306 7.095 1.00 99.99 C ATOM 101 CG GLU A 341 -1.993 -3.673 8.079 1.00 99.99 C ATOM 102 CD GLU A 341 -1.047 -2.504 8.378 1.00 99.99 C ATOM 103 OE1 GLU A 341 -1.502 -1.555 9.054 1.00 99.99 O ATOM 104 OE2 GLU A 341 0.125 -2.602 7.953 1.00 99.99 O ATOM 0 H GLU A 341 -4.668 -2.441 5.384 1.00 99.99 H new ATOM 0 HA GLU A 341 -1.892 -1.992 5.893 1.00 99.99 H new ATOM 0 HB2 GLU A 341 -3.748 -2.545 7.551 1.00 99.99 H new ATOM 0 HB3 GLU A 341 -3.740 -4.184 6.931 1.00 99.99 H new ATOM 0 HG2 GLU A 341 -2.436 -4.021 9.012 1.00 99.99 H new ATOM 0 HG3 GLU A 341 -1.417 -4.503 7.670 1.00 99.99 H new HETATM 106 N TPO A 342 -2.549 -4.683 4.167 1.00 99.99 N HETATM 107 CA TPO A 342 -1.923 -5.687 3.278 1.00 99.99 C HETATM 108 CB TPO A 342 -3.003 -6.563 2.608 1.00 99.99 C HETATM 109 CG2 TPO A 342 -2.404 -7.798 1.925 1.00 99.99 C HETATM 110 OG1 TPO A 342 -3.931 -7.023 3.598 1.00 99.99 O HETATM 111 C TPO A 342 -0.993 -5.014 2.244 1.00 99.99 C HETATM 112 O TPO A 342 -0.068 -5.650 1.735 1.00 99.99 O HETATM 0 HG23 TPO A 342 -1.699 -7.482 1.156 1.00 99.99 H new HETATM 0 HG22 TPO A 342 -1.885 -8.407 2.665 1.00 99.99 H new HETATM 0 HG21 TPO A 342 -3.202 -8.384 1.468 1.00 99.99 H new HETATM 0 HB TPO A 342 -3.493 -5.944 1.856 1.00 99.99 H new HETATM 0 HA TPO A 342 -1.297 -6.344 3.882 1.00 99.99 H new HETATM 0 H TPO A 342 -3.564 -4.648 4.262 1.00 99.99 H new HETATM 114 N SEP A 343 -1.273 -3.748 1.925 1.00 99.99 N HETATM 115 CA SEP A 343 -0.385 -2.898 1.118 1.00 99.99 C HETATM 116 CB SEP A 343 -1.222 -1.781 0.487 1.00 99.99 C HETATM 117 OG SEP A 343 -0.426 -0.998 -0.403 1.00 99.99 O HETATM 118 C SEP A 343 0.785 -2.341 1.958 1.00 99.99 C HETATM 119 O SEP A 343 1.937 -2.578 1.606 1.00 99.99 O HETATM 0 HB3 SEP A 343 -2.065 -2.212 -0.054 1.00 99.99 H new HETATM 0 HB2 SEP A 343 -1.637 -1.144 1.268 1.00 99.99 H new HETATM 0 HA SEP A 343 0.071 -3.493 0.327 1.00 99.99 H new HETATM 0 H SEP A 343 -2.269 -3.535 1.983 1.00 99.99 H new ATOM 121 N GLN A 344 0.462 -1.709 3.090 1.00 99.99 N ATOM 122 CA GLN A 344 1.426 -1.050 4.004 1.00 99.99 C ATOM 123 C GLN A 344 2.551 -1.959 4.528 1.00 99.99 C ATOM 124 O GLN A 344 3.654 -1.467 4.763 1.00 99.99 O ATOM 125 CB GLN A 344 0.685 -0.442 5.204 1.00 99.99 C ATOM 126 CG GLN A 344 -0.281 0.700 4.856 1.00 99.99 C ATOM 127 CD GLN A 344 0.392 2.061 4.641 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.522 2.850 5.577 1.00 99.99 O ATOM 129 NE2 GLN A 344 0.745 2.344 3.391 1.00 99.99 N ATOM 0 H GLN A 344 -0.502 -1.634 3.414 1.00 99.99 H new ATOM 0 HA GLN A 344 1.907 -0.283 3.397 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.125 -1.232 5.705 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.421 -0.071 5.917 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -0.828 0.433 3.952 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -1.015 0.794 5.656 1.00 99.99 H new ATOM 0 HE21 GLN A 344 0.614 1.650 2.655 1.00 99.99 H new ATOM 0 HE22 GLN A 344 1.147 3.255 3.168 1.00 99.99 H new ATOM 133 N VAL A 345 2.256 -3.248 4.727 1.00 99.99 N ATOM 134 CA VAL A 345 3.222 -4.250 5.234 1.00 99.99 C ATOM 135 C VAL A 345 4.407 -4.542 4.305 1.00 99.99 C ATOM 136 O VAL A 345 5.491 -4.862 4.796 1.00 99.99 O ATOM 137 CB VAL A 345 2.567 -5.576 5.676 1.00 99.99 C ATOM 138 CG1 VAL A 345 1.746 -5.378 6.952 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.722 -6.246 4.585 1.00 99.99 C ATOM 0 H VAL A 345 1.332 -3.637 4.541 1.00 99.99 H new ATOM 0 HA VAL A 345 3.627 -3.753 6.116 1.00 99.99 H new ATOM 0 HB VAL A 345 3.390 -6.261 5.879 1.00 99.99 H new ATOM 0 HG11 VAL A 345 1.294 -6.326 7.244 1.00 99.99 H new ATOM 0 HG12 VAL A 345 2.396 -5.024 7.752 1.00 99.99 H new ATOM 0 HG13 VAL A 345 0.962 -4.643 6.770 1.00 99.99 H new ATOM 0 HG21 VAL A 345 1.296 -7.171 4.972 1.00 99.99 H new ATOM 0 HG22 VAL A 345 0.918 -5.574 4.283 1.00 99.99 H new ATOM 0 HG23 VAL A 345 2.351 -6.469 3.723 1.00 99.99 H new ATOM 141 N ALA A 346 4.175 -4.470 2.989 1.00 99.99 N ATOM 142 CA ALA A 346 5.222 -4.695 1.978 1.00 99.99 C ATOM 143 C ALA A 346 6.411 -3.720 2.119 1.00 99.99 C ATOM 144 O ALA A 346 7.533 -4.141 1.839 1.00 99.99 O ATOM 145 CB ALA A 346 4.619 -4.710 0.566 1.00 99.99 C ATOM 0 H ALA A 346 3.260 -4.255 2.593 1.00 99.99 H new ATOM 0 HA ALA A 346 5.647 -5.682 2.159 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.410 -4.878 -0.165 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.882 -5.510 0.494 1.00 99.99 H new ATOM 0 HB3 ALA A 346 4.137 -3.753 0.366 1.00 99.99 H new ATOM 147 N PRO A 347 6.194 -2.444 2.490 1.00 99.99 N ATOM 148 CA PRO A 347 7.274 -1.612 3.057 1.00 99.99 C ATOM 149 C PRO A 347 7.600 -1.954 4.525 1.00 99.99 C ATOM 150 O PRO A 347 8.722 -2.372 4.804 1.00 99.99 O ATOM 151 CB PRO A 347 6.806 -0.162 2.914 1.00 99.99 C ATOM 152 CG PRO A 347 5.879 -0.224 1.704 1.00 99.99 C ATOM 153 CD PRO A 347 5.165 -1.560 1.904 1.00 99.99 C ATOM 0 HA PRO A 347 8.206 -1.795 2.522 1.00 99.99 H new ATOM 0 HB2 PRO A 347 6.284 0.184 3.806 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.641 0.518 2.749 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.179 0.612 1.685 1.00 99.99 H new ATOM 0 HG3 PRO A 347 6.433 -0.196 0.766 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.306 -1.456 2.567 1.00 99.99 H new ATOM 0 HD3 PRO A 347 4.792 -1.956 0.960 1.00 99.99 H new ATOM 154 N ALA A 348 6.614 -1.802 5.418 1.00 99.99 N ATOM 155 CA ALA A 348 6.803 -1.925 6.881 1.00 99.99 C ATOM 156 C ALA A 348 5.461 -2.081 7.607 1.00 99.99 C ATOM 157 O ALA A 348 5.354 -3.067 8.368 1.00 99.99 O ATOM 158 CB ALA A 348 7.532 -0.693 7.435 1.00 99.99 C ATOM 159 OXT ALA A 348 4.570 -1.224 7.404 1.00 99.99 O ATOM 0 H ALA A 348 5.653 -1.589 5.150 1.00 99.99 H new ATOM 0 HA ALA A 348 7.404 -2.817 7.056 1.00 99.99 H new ATOM 0 HB1 ALA A 348 7.662 -0.801 8.512 1.00 99.99 H new ATOM 0 HB2 ALA A 348 8.508 -0.603 6.959 1.00 99.99 H new ATOM 0 HB3 ALA A 348 6.944 0.201 7.228 1.00 99.99 H new TER 161 ALA A 348