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+ 169:sc= 0.385 (180deg=0.194) USER MOD Single : A 344 GLN : amide:sc= 0.0816 X(o=0.082,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.912 8.288 -0.509 1.00 99.99 N ATOM 2 CA ASP A 330 3.256 8.196 -1.106 1.00 99.99 C ATOM 3 C ASP A 330 4.315 7.612 -0.152 1.00 99.99 C ATOM 4 O ASP A 330 5.518 7.827 -0.323 1.00 99.99 O ATOM 5 CB ASP A 330 3.653 9.562 -1.699 1.00 99.99 C ATOM 6 CG ASP A 330 3.719 10.721 -0.696 1.00 99.99 C ATOM 7 OD1 ASP A 330 2.638 11.225 -0.326 1.00 99.99 O ATOM 8 OD2 ASP A 330 4.858 11.139 -0.393 1.00 99.99 O ATOM 0 HA ASP A 330 3.214 7.472 -1.919 1.00 99.99 H new ATOM 0 HB2 ASP A 330 4.627 9.462 -2.177 1.00 99.99 H new ATOM 0 HB3 ASP A 330 2.939 9.821 -2.481 1.00 99.99 H new ATOM 12 N ASP A 331 3.838 6.779 0.777 1.00 99.99 N ATOM 13 CA ASP A 331 4.682 5.975 1.679 1.00 99.99 C ATOM 14 C ASP A 331 4.862 4.577 1.071 1.00 99.99 C ATOM 15 O ASP A 331 5.954 4.233 0.621 1.00 99.99 O ATOM 16 CB ASP A 331 4.118 5.978 3.116 1.00 99.99 C ATOM 17 CG ASP A 331 2.633 5.614 3.254 1.00 99.99 C ATOM 18 OD1 ASP A 331 1.805 6.543 3.129 1.00 99.99 O ATOM 19 OD2 ASP A 331 2.356 4.428 3.531 1.00 99.99 O ATOM 0 H ASP A 331 2.839 6.639 0.930 1.00 99.99 H new ATOM 0 HA ASP A 331 5.675 6.415 1.772 1.00 99.99 H new ATOM 0 HB2 ASP A 331 4.701 5.279 3.716 1.00 99.99 H new ATOM 0 HB3 ASP A 331 4.271 6.969 3.543 1.00 99.99 H new ATOM 21 N GLU A 332 3.772 3.808 1.071 1.00 99.99 N ATOM 22 CA GLU A 332 3.611 2.535 0.354 1.00 99.99 C ATOM 23 C GLU A 332 3.511 2.809 -1.160 1.00 99.99 C ATOM 24 O GLU A 332 3.199 3.920 -1.593 1.00 99.99 O ATOM 25 CB GLU A 332 2.372 1.884 0.986 1.00 99.99 C ATOM 26 CG GLU A 332 2.022 0.481 0.492 1.00 99.99 C ATOM 27 CD GLU A 332 1.204 0.470 -0.803 1.00 99.99 C ATOM 28 OE1 GLU A 332 0.208 1.223 -0.877 1.00 99.99 O ATOM 29 OE2 GLU A 332 1.590 -0.324 -1.685 1.00 99.99 O ATOM 0 H GLU A 332 2.936 4.065 1.595 1.00 99.99 H new ATOM 0 HA GLU A 332 4.454 1.850 0.445 1.00 99.99 H new ATOM 0 HB2 GLU A 332 2.520 1.840 2.065 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.515 2.534 0.808 1.00 99.99 H new ATOM 0 HG2 GLU A 332 2.944 -0.079 0.334 1.00 99.99 H new ATOM 0 HG3 GLU A 332 1.462 -0.039 1.269 1.00 99.99 H new ATOM 31 N ALA A 333 3.873 1.790 -1.943 1.00 99.99 N ATOM 32 CA ALA A 333 4.072 1.878 -3.401 1.00 99.99 C ATOM 33 C ALA A 333 2.859 2.182 -4.296 1.00 99.99 C ATOM 34 O ALA A 333 3.025 2.871 -5.304 1.00 99.99 O ATOM 35 CB ALA A 333 4.745 0.586 -3.876 1.00 99.99 C ATOM 0 H ALA A 333 4.042 0.854 -1.576 1.00 99.99 H new ATOM 0 HA ALA A 333 4.685 2.771 -3.524 1.00 99.99 H new ATOM 0 HB1 ALA A 333 4.901 0.632 -4.954 1.00 99.99 H new ATOM 0 HB2 ALA A 333 5.706 0.471 -3.375 1.00 99.99 H new ATOM 0 HB3 ALA A 333 4.107 -0.265 -3.638 1.00 99.99 H new HETATM 37 N SEP A 334 1.666 1.707 -3.920 1.00 99.99 N HETATM 38 CA SEP A 334 0.482 1.687 -4.802 1.00 99.99 C HETATM 39 CB SEP A 334 -0.610 0.786 -4.203 1.00 99.99 C HETATM 40 OG SEP A 334 -0.161 -0.572 -4.167 1.00 99.99 O HETATM 41 C SEP A 334 -0.037 3.077 -5.216 1.00 99.99 C HETATM 42 O SEP A 334 0.347 3.561 -6.281 1.00 99.99 O HETATM 0 HB3 SEP A 334 -0.858 1.122 -3.196 1.00 99.99 H new HETATM 0 HB2 SEP A 334 -1.521 0.861 -4.797 1.00 99.99 H new HETATM 0 HA SEP A 334 0.805 1.253 -5.748 1.00 99.99 H new HETATM 0 H SEP A 334 1.667 1.167 -3.055 1.00 99.99 H new HETATM 44 N TPO A 335 -0.912 3.671 -4.399 1.00 99.99 N HETATM 45 CA TPO A 335 -1.521 5.002 -4.610 1.00 99.99 C HETATM 46 CB TPO A 335 -2.429 4.980 -5.869 1.00 99.99 C HETATM 47 CG2 TPO A 335 -3.659 4.073 -5.750 1.00 99.99 C HETATM 48 OG1 TPO A 335 -2.807 6.309 -6.239 1.00 99.99 O HETATM 49 C TPO A 335 -2.234 5.416 -3.304 1.00 99.99 C HETATM 50 O TPO A 335 -1.974 4.829 -2.255 1.00 99.99 O HETATM 0 HG23 TPO A 335 -3.338 3.046 -5.573 1.00 99.99 H new HETATM 0 HG22 TPO A 335 -4.279 4.408 -4.918 1.00 99.99 H new HETATM 0 HG21 TPO A 335 -4.236 4.119 -6.674 1.00 99.99 H new HETATM 0 HB TPO A 335 -1.824 4.538 -6.661 1.00 99.99 H new HETATM 0 HA TPO A 335 -0.771 5.765 -4.819 1.00 99.99 H new HETATM 52 N TPO A 336 -3.115 6.419 -3.355 1.00 99.99 N HETATM 53 CA TPO A 336 -3.834 6.891 -2.157 1.00 99.99 C HETATM 54 CB TPO A 336 -4.025 8.423 -2.175 1.00 99.99 C HETATM 55 CG2 TPO A 336 -4.856 8.955 -3.350 1.00 99.99 C HETATM 56 OG1 TPO A 336 -4.581 8.840 -0.926 1.00 99.99 O HETATM 57 C TPO A 336 -5.125 6.096 -1.904 1.00 99.99 C HETATM 58 O TPO A 336 -5.326 5.615 -0.789 1.00 99.99 O HETATM 0 HG23 TPO A 336 -4.371 8.689 -4.289 1.00 99.99 H new HETATM 0 HG22 TPO A 336 -5.853 8.515 -3.319 1.00 99.99 H new HETATM 0 HG21 TPO A 336 -4.936 10.040 -3.278 1.00 99.99 H new HETATM 0 HB TPO A 336 -3.036 8.857 -2.322 1.00 99.99 H new HETATM 0 HA TPO A 336 -3.207 6.687 -1.289 1.00 99.99 H new HETATM 0 H TPO A 336 -2.813 7.087 -4.065 1.00 99.99 H new ATOM 60 N VAL A 337 -5.923 5.900 -2.960 1.00 99.99 N ATOM 61 CA VAL A 337 -7.179 5.126 -2.893 1.00 99.99 C ATOM 62 C VAL A 337 -6.933 3.640 -2.610 1.00 99.99 C ATOM 63 O VAL A 337 -7.413 3.130 -1.597 1.00 99.99 O ATOM 64 CB VAL A 337 -8.124 5.366 -4.093 1.00 99.99 C ATOM 65 CG1 VAL A 337 -8.761 6.754 -3.983 1.00 99.99 C ATOM 66 CG2 VAL A 337 -7.455 5.216 -5.467 1.00 99.99 C ATOM 0 H VAL A 337 -5.721 6.272 -3.888 1.00 99.99 H new ATOM 0 HA VAL A 337 -7.720 5.519 -2.032 1.00 99.99 H new ATOM 0 HB VAL A 337 -8.880 4.583 -4.037 1.00 99.99 H new ATOM 0 HG11 VAL A 337 -9.426 6.918 -4.831 1.00 99.99 H new ATOM 0 HG12 VAL A 337 -9.332 6.820 -3.057 1.00 99.99 H new ATOM 0 HG13 VAL A 337 -7.980 7.514 -3.983 1.00 99.99 H new ATOM 0 HG21 VAL A 337 -8.189 5.401 -6.251 1.00 99.99 H new ATOM 0 HG22 VAL A 337 -6.640 5.935 -5.555 1.00 99.99 H new ATOM 0 HG23 VAL A 337 -7.060 4.205 -5.571 1.00 99.99 H new HETATM 68 N SEP A 338 -6.159 2.986 -3.483 1.00 99.99 N HETATM 69 CA SEP A 338 -5.682 1.611 -3.263 1.00 99.99 C HETATM 70 CB SEP A 338 -5.444 0.893 -4.599 1.00 99.99 C HETATM 71 OG SEP A 338 -6.675 0.753 -5.313 1.00 99.99 O HETATM 72 C SEP A 338 -4.404 1.670 -2.423 1.00 99.99 C HETATM 73 O SEP A 338 -3.321 1.995 -2.919 1.00 99.99 O HETATM 0 HB3 SEP A 338 -4.729 1.455 -5.200 1.00 99.99 H new HETATM 0 HB2 SEP A 338 -5.006 -0.089 -4.419 1.00 99.99 H new HETATM 0 HA SEP A 338 -6.439 1.037 -2.728 1.00 99.99 H new HETATM 0 H SEP A 338 -6.287 3.336 -4.433 1.00 99.99 H new ATOM 75 N LYS A 339 -4.626 1.532 -1.113 1.00 99.99 N ATOM 76 CA LYS A 339 -3.594 1.582 -0.065 1.00 99.99 C ATOM 77 C LYS A 339 -4.237 1.058 1.224 1.00 99.99 C ATOM 78 O LYS A 339 -5.121 1.697 1.800 1.00 99.99 O ATOM 79 CB LYS A 339 -3.128 3.033 0.134 1.00 99.99 C ATOM 80 CG LYS A 339 -1.855 3.142 0.975 1.00 99.99 C ATOM 81 CD LYS A 339 -1.424 4.607 1.061 1.00 99.99 C ATOM 82 CE LYS A 339 0.073 4.783 0.795 1.00 99.99 C ATOM 83 NZ LYS A 339 0.436 4.368 -0.569 1.00 99.99 N ATOM 0 H LYS A 339 -5.561 1.377 -0.736 1.00 99.99 H new ATOM 0 HA LYS A 339 -2.728 0.980 -0.339 1.00 99.99 H new ATOM 0 HB2 LYS A 339 -2.953 3.490 -0.840 1.00 99.99 H new ATOM 0 HB3 LYS A 339 -3.924 3.602 0.614 1.00 99.99 H new ATOM 0 HG2 LYS A 339 -2.032 2.745 1.974 1.00 99.99 H new ATOM 0 HG3 LYS A 339 -1.060 2.544 0.530 1.00 99.99 H new ATOM 0 HD2 LYS A 339 -1.992 5.194 0.339 1.00 99.99 H new ATOM 0 HD3 LYS A 339 -1.665 4.998 2.050 1.00 99.99 H new ATOM 0 HE2 LYS A 339 0.349 5.827 0.943 1.00 99.99 H new ATOM 0 HE3 LYS A 339 0.642 4.198 1.517 1.00 99.99 H new ATOM 0 HZ1 LYS A 339 1.409 4.671 -0.777 1.00 99.99 H new ATOM 0 HZ2 LYS A 339 0.372 3.333 -0.645 1.00 99.99 H new ATOM 0 HZ3 LYS A 339 -0.216 4.806 -1.250 1.00 99.99 H new HETATM 88 N TPO A 340 -3.844 -0.165 1.582 1.00 99.99 N HETATM 89 CA TPO A 340 -4.380 -0.869 2.763 1.00 99.99 C HETATM 90 CB TPO A 340 -5.148 -2.141 2.342 1.00 99.99 C HETATM 91 CG2 TPO A 340 -6.442 -1.810 1.591 1.00 99.99 C HETATM 92 OG1 TPO A 340 -4.310 -3.021 1.586 1.00 99.99 O HETATM 93 C TPO A 340 -3.267 -1.216 3.761 1.00 99.99 C HETATM 94 O TPO A 340 -2.130 -0.764 3.618 1.00 99.99 O HETATM 0 HG23 TPO A 340 -7.094 -1.217 2.233 1.00 99.99 H new HETATM 0 HG22 TPO A 340 -6.205 -1.243 0.691 1.00 99.99 H new HETATM 0 HG21 TPO A 340 -6.949 -2.735 1.315 1.00 99.99 H new HETATM 0 HB TPO A 340 -5.440 -2.661 3.255 1.00 99.99 H new HETATM 0 HA TPO A 340 -5.076 -0.194 3.261 1.00 99.99 H new ATOM 96 N GLU A 341 -3.661 -1.907 4.837 1.00 99.99 N ATOM 97 CA GLU A 341 -2.739 -2.508 5.815 1.00 99.99 C ATOM 98 C GLU A 341 -1.903 -3.615 5.161 1.00 99.99 C ATOM 99 O GLU A 341 -0.682 -3.604 5.300 1.00 99.99 O ATOM 100 CB GLU A 341 -3.549 -3.026 7.018 1.00 99.99 C ATOM 101 CG GLU A 341 -2.788 -3.886 8.040 1.00 99.99 C ATOM 102 CD GLU A 341 -1.515 -3.229 8.587 1.00 99.99 C ATOM 103 OE1 GLU A 341 -1.656 -2.380 9.495 1.00 99.99 O ATOM 104 OE2 GLU A 341 -0.427 -3.636 8.126 1.00 99.99 O ATOM 0 H GLU A 341 -4.644 -2.068 5.058 1.00 99.99 H new ATOM 0 HA GLU A 341 -2.036 -1.756 6.173 1.00 99.99 H new ATOM 0 HB2 GLU A 341 -3.969 -2.167 7.541 1.00 99.99 H new ATOM 0 HB3 GLU A 341 -4.388 -3.610 6.638 1.00 99.99 H new ATOM 0 HG2 GLU A 341 -3.453 -4.114 8.873 1.00 99.99 H new ATOM 0 HG3 GLU A 341 -2.523 -4.835 7.574 1.00 99.99 H new HETATM 106 N TPO A 342 -2.572 -4.504 4.418 1.00 99.99 N HETATM 107 CA TPO A 342 -1.943 -5.607 3.667 1.00 99.99 C HETATM 108 CB TPO A 342 -3.034 -6.464 2.996 1.00 99.99 C HETATM 109 CG2 TPO A 342 -2.471 -7.749 2.379 1.00 99.99 C HETATM 110 OG1 TPO A 342 -4.026 -6.828 3.963 1.00 99.99 O HETATM 111 C TPO A 342 -0.942 -5.059 2.631 1.00 99.99 C HETATM 112 O TPO A 342 0.098 -5.674 2.393 1.00 99.99 O HETATM 0 HG23 TPO A 342 -1.730 -7.494 1.621 1.00 99.99 H new HETATM 0 HG22 TPO A 342 -2.002 -8.351 3.157 1.00 99.99 H new HETATM 0 HG21 TPO A 342 -3.280 -8.317 1.919 1.00 99.99 H new HETATM 0 HB TPO A 342 -3.465 -5.859 2.198 1.00 99.99 H new HETATM 0 HA TPO A 342 -1.384 -6.238 4.357 1.00 99.99 H new HETATM 0 H TPO A 342 -3.587 -4.409 4.430 1.00 99.99 H new HETATM 114 N SEP A 343 -1.270 -3.899 2.057 1.00 99.99 N HETATM 115 CA SEP A 343 -0.412 -3.199 1.088 1.00 99.99 C HETATM 116 CB SEP A 343 -1.263 -2.175 0.334 1.00 99.99 C HETATM 117 OG SEP A 343 -0.701 -1.936 -0.956 1.00 99.99 O HETATM 118 C SEP A 343 0.786 -2.528 1.786 1.00 99.99 C HETATM 119 O SEP A 343 1.907 -2.636 1.292 1.00 99.99 O HETATM 0 HB3 SEP A 343 -2.285 -2.541 0.234 1.00 99.99 H new HETATM 0 HB2 SEP A 343 -1.312 -1.243 0.898 1.00 99.99 H new HETATM 0 HA SEP A 343 0.001 -3.918 0.381 1.00 99.99 H new HETATM 0 H SEP A 343 -2.259 -3.659 2.129 1.00 99.99 H new ATOM 121 N GLN A 344 0.530 -1.897 2.937 1.00 99.99 N ATOM 122 CA GLN A 344 1.552 -1.231 3.771 1.00 99.99 C ATOM 123 C GLN A 344 2.538 -2.222 4.424 1.00 99.99 C ATOM 124 O GLN A 344 3.589 -1.807 4.899 1.00 99.99 O ATOM 125 CB GLN A 344 0.866 -0.325 4.803 1.00 99.99 C ATOM 126 CG GLN A 344 1.827 0.713 5.395 1.00 99.99 C ATOM 127 CD GLN A 344 1.104 1.754 6.254 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.862 1.544 7.442 1.00 99.99 O ATOM 129 NE2 GLN A 344 0.796 2.884 5.622 1.00 99.99 N ATOM 0 H GLN A 344 -0.410 -1.830 3.328 1.00 99.99 H new ATOM 0 HA GLN A 344 2.167 -0.612 3.117 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.026 0.187 4.333 1.00 99.99 H new ATOM 0 HB3 GLN A 344 0.457 -0.938 5.606 1.00 99.99 H new ATOM 0 HG2 GLN A 344 2.578 0.205 6.000 1.00 99.99 H new ATOM 0 HG3 GLN A 344 2.356 1.217 4.586 1.00 99.99 H new ATOM 0 HE21 GLN A 344 1.025 2.994 4.634 1.00 99.99 H new ATOM 0 HE22 GLN A 344 0.331 3.640 6.125 1.00 99.99 H new ATOM 133 N VAL A 345 2.173 -3.507 4.460 1.00 99.99 N ATOM 134 CA VAL A 345 3.061 -4.616 4.865 1.00 99.99 C ATOM 135 C VAL A 345 4.332 -4.666 3.990 1.00 99.99 C ATOM 136 O VAL A 345 5.405 -4.974 4.510 1.00 99.99 O ATOM 137 CB VAL A 345 2.258 -5.938 4.859 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.111 -7.207 4.985 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.271 -5.952 6.030 1.00 99.99 C ATOM 0 H VAL A 345 1.236 -3.818 4.205 1.00 99.99 H new ATOM 0 HA VAL A 345 3.418 -4.452 5.882 1.00 99.99 H new ATOM 0 HB VAL A 345 1.766 -5.959 3.887 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.463 -8.084 4.972 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.810 -7.260 4.150 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.666 -7.180 5.923 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.708 -6.886 6.020 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.819 -5.868 6.969 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.582 -5.112 5.935 1.00 99.99 H new ATOM 141 N ALA A 346 4.200 -4.295 2.712 1.00 99.99 N ATOM 142 CA ALA A 346 5.315 -4.303 1.747 1.00 99.99 C ATOM 143 C ALA A 346 6.504 -3.406 2.153 1.00 99.99 C ATOM 144 O ALA A 346 7.634 -3.840 1.928 1.00 99.99 O ATOM 145 CB ALA A 346 4.810 -4.018 0.326 1.00 99.99 C ATOM 0 H ALA A 346 3.316 -3.979 2.312 1.00 99.99 H new ATOM 0 HA ALA A 346 5.727 -5.312 1.758 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.651 -4.029 -0.368 1.00 99.99 H new ATOM 0 HB2 ALA A 346 4.090 -4.783 0.036 1.00 99.99 H new ATOM 0 HB3 ALA A 346 4.331 -3.039 0.300 1.00 99.99 H new ATOM 147 N PRO A 347 6.302 -2.198 2.711 1.00 99.99 N ATOM 148 CA PRO A 347 7.382 -1.515 3.453 1.00 99.99 C ATOM 149 C PRO A 347 7.548 -1.969 4.916 1.00 99.99 C ATOM 150 O PRO A 347 8.682 -2.176 5.349 1.00 99.99 O ATOM 151 CB PRO A 347 7.094 -0.017 3.323 1.00 99.99 C ATOM 152 CG PRO A 347 5.582 0.047 3.119 1.00 99.99 C ATOM 153 CD PRO A 347 5.278 -1.212 2.304 1.00 99.99 C ATOM 0 HA PRO A 347 8.348 -1.779 3.022 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.401 0.528 4.216 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.630 0.422 2.482 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.048 0.048 4.069 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.287 0.951 2.586 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.273 -1.581 2.510 1.00 99.99 H new ATOM 0 HD3 PRO A 347 5.330 -1.010 1.234 1.00 99.99 H new ATOM 154 N ALA A 348 6.432 -2.170 5.623 1.00 99.99 N ATOM 155 CA ALA A 348 6.400 -2.581 7.043 1.00 99.99 C ATOM 156 C ALA A 348 5.001 -3.089 7.421 1.00 99.99 C ATOM 157 O ALA A 348 4.893 -4.319 7.609 1.00 99.99 O ATOM 158 CB ALA A 348 6.819 -1.426 7.967 1.00 99.99 C ATOM 159 OXT ALA A 348 4.068 -2.259 7.535 1.00 99.99 O ATOM 0 H ALA A 348 5.502 -2.051 5.222 1.00 99.99 H new ATOM 0 HA ALA A 348 7.116 -3.392 7.174 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.785 -1.759 9.004 1.00 99.99 H new ATOM 0 HB2 ALA A 348 7.833 -1.112 7.720 1.00 99.99 H new ATOM 0 HB3 ALA A 348 6.136 -0.587 7.833 1.00 99.99 H new TER 161 ALA A 348