USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, 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 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+ 162:sc= 0.94 (180deg=0.09) USER MOD Single : A 344 GLN : amide:sc= -0.0271 X(o=-0.027,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 2.705 6.528 -3.708 1.00 99.99 N ATOM 2 CA ASP A 330 4.061 6.152 -4.138 1.00 99.99 C ATOM 3 C ASP A 330 5.072 5.987 -2.980 1.00 99.99 C ATOM 4 O ASP A 330 6.281 6.134 -3.164 1.00 99.99 O ATOM 5 CB ASP A 330 4.549 7.080 -5.267 1.00 99.99 C ATOM 6 CG ASP A 330 4.555 8.592 -4.991 1.00 99.99 C ATOM 7 OD1 ASP A 330 3.480 9.140 -4.660 1.00 99.99 O ATOM 8 OD2 ASP A 330 5.629 9.192 -5.204 1.00 99.99 O ATOM 0 HA ASP A 330 3.995 5.146 -4.551 1.00 99.99 H new ATOM 0 HB2 ASP A 330 5.564 6.783 -5.532 1.00 99.99 H new ATOM 0 HB3 ASP A 330 3.925 6.901 -6.143 1.00 99.99 H new ATOM 12 N ASP A 331 4.546 5.565 -1.831 1.00 99.99 N ATOM 13 CA ASP A 331 5.336 5.143 -0.654 1.00 99.99 C ATOM 14 C ASP A 331 5.572 3.630 -0.772 1.00 99.99 C ATOM 15 O ASP A 331 6.712 3.183 -0.894 1.00 99.99 O ATOM 16 CB ASP A 331 4.661 5.597 0.657 1.00 99.99 C ATOM 17 CG ASP A 331 3.163 5.276 0.788 1.00 99.99 C ATOM 18 OD1 ASP A 331 2.360 6.093 0.287 1.00 99.99 O ATOM 19 OD2 ASP A 331 2.849 4.259 1.443 1.00 99.99 O ATOM 0 H ASP A 331 3.539 5.502 -1.680 1.00 99.99 H new ATOM 0 HA ASP A 331 6.312 5.627 -0.627 1.00 99.99 H new ATOM 0 HB2 ASP A 331 5.186 5.134 1.492 1.00 99.99 H new ATOM 0 HB3 ASP A 331 4.792 6.675 0.756 1.00 99.99 H new ATOM 21 N GLU A 332 4.489 2.881 -0.565 1.00 99.99 N ATOM 22 CA GLU A 332 4.237 1.551 -1.137 1.00 99.99 C ATOM 23 C GLU A 332 3.955 1.771 -2.642 1.00 99.99 C ATOM 24 O GLU A 332 3.427 2.812 -3.036 1.00 99.99 O ATOM 25 CB GLU A 332 3.027 1.047 -0.341 1.00 99.99 C ATOM 26 CG GLU A 332 2.612 -0.409 -0.559 1.00 99.99 C ATOM 27 CD GLU A 332 1.898 -0.653 -1.887 1.00 99.99 C ATOM 28 OE1 GLU A 332 0.833 -0.040 -2.111 1.00 99.99 O ATOM 29 OE2 GLU A 332 2.426 -1.499 -2.634 1.00 99.99 O ATOM 0 H GLU A 332 3.726 3.196 0.033 1.00 99.99 H new ATOM 0 HA GLU A 332 5.046 0.824 -1.072 1.00 99.99 H new ATOM 0 HB2 GLU A 332 3.238 1.184 0.720 1.00 99.99 H new ATOM 0 HB3 GLU A 332 2.174 1.682 -0.581 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.499 -1.041 -0.512 1.00 99.99 H new ATOM 0 HG3 GLU A 332 1.958 -0.717 0.257 1.00 99.99 H new ATOM 31 N ALA A 333 4.354 0.807 -3.473 1.00 99.99 N ATOM 32 CA ALA A 333 4.403 0.983 -4.941 1.00 99.99 C ATOM 33 C ALA A 333 3.138 0.695 -5.776 1.00 99.99 C ATOM 34 O ALA A 333 3.036 1.192 -6.899 1.00 99.99 O ATOM 35 CB ALA A 333 5.583 0.172 -5.484 1.00 99.99 C ATOM 0 H ALA A 333 4.653 -0.116 -3.158 1.00 99.99 H new ATOM 0 HA ALA A 333 4.509 2.061 -5.066 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.637 0.288 -6.566 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.509 0.531 -5.034 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.444 -0.881 -5.239 1.00 99.99 H new HETATM 37 N SEP A 334 2.191 -0.068 -5.226 1.00 99.99 N HETATM 38 CA SEP A 334 1.078 -0.682 -5.983 1.00 99.99 C HETATM 39 CB SEP A 334 0.512 -1.882 -5.213 1.00 99.99 C HETATM 40 OG SEP A 334 1.512 -2.892 -5.059 1.00 99.99 O HETATM 41 C SEP A 334 -0.071 0.226 -6.451 1.00 99.99 C HETATM 42 O SEP A 334 -0.359 0.254 -7.648 1.00 99.99 O HETATM 0 HB3 SEP A 334 0.158 -1.560 -4.234 1.00 99.99 H new HETATM 0 HB2 SEP A 334 -0.348 -2.290 -5.744 1.00 99.99 H new HETATM 0 HA SEP A 334 1.557 -0.976 -6.917 1.00 99.99 H new HETATM 0 H SEP A 334 2.472 -0.458 -4.326 1.00 99.99 H new HETATM 44 N TPO A 335 -0.754 0.886 -5.508 1.00 99.99 N HETATM 45 CA TPO A 335 -2.026 1.602 -5.775 1.00 99.99 C HETATM 46 CB TPO A 335 -3.190 0.584 -5.824 1.00 99.99 C HETATM 47 CG2 TPO A 335 -3.443 -0.139 -4.492 1.00 99.99 C HETATM 48 OG1 TPO A 335 -4.390 1.215 -6.289 1.00 99.99 O HETATM 49 C TPO A 335 -2.278 2.710 -4.737 1.00 99.99 C HETATM 50 O TPO A 335 -1.616 2.763 -3.704 1.00 99.99 O HETATM 0 HG23 TPO A 335 -2.548 -0.688 -4.200 1.00 99.99 H new HETATM 0 HG22 TPO A 335 -3.687 0.592 -3.722 1.00 99.99 H new HETATM 0 HG21 TPO A 335 -4.274 -0.835 -4.608 1.00 99.99 H new HETATM 0 HB TPO A 335 -2.883 -0.188 -6.530 1.00 99.99 H new HETATM 0 HA TPO A 335 -1.957 2.097 -6.744 1.00 99.99 H new HETATM 52 N TPO A 336 -3.237 3.585 -5.041 1.00 99.99 N HETATM 53 CA TPO A 336 -3.716 4.619 -4.105 1.00 99.99 C HETATM 54 CB TPO A 336 -3.687 6.009 -4.777 1.00 99.99 C HETATM 55 CG2 TPO A 336 -4.593 6.147 -6.009 1.00 99.99 C HETATM 56 OG1 TPO A 336 -3.999 7.019 -3.814 1.00 99.99 O HETATM 57 C TPO A 336 -5.097 4.255 -3.517 1.00 99.99 C HETATM 58 O TPO A 336 -5.338 4.490 -2.335 1.00 99.99 O HETATM 0 HG23 TPO A 336 -4.289 5.425 -6.767 1.00 99.99 H new HETATM 0 HG22 TPO A 336 -5.628 5.958 -5.723 1.00 99.99 H new HETATM 0 HG21 TPO A 336 -4.507 7.156 -6.413 1.00 99.99 H new HETATM 0 HB TPO A 336 -2.672 6.137 -5.153 1.00 99.99 H new HETATM 0 HA TPO A 336 -3.036 4.664 -3.254 1.00 99.99 H new ATOM 60 N VAL A 337 -5.926 3.606 -4.338 1.00 99.99 N ATOM 61 CA VAL A 337 -7.323 3.243 -4.009 1.00 99.99 C ATOM 62 C VAL A 337 -7.363 2.104 -2.976 1.00 99.99 C ATOM 63 O VAL A 337 -7.849 2.319 -1.863 1.00 99.99 O ATOM 64 CB VAL A 337 -8.124 2.924 -5.294 1.00 99.99 C ATOM 65 CG1 VAL A 337 -9.605 2.656 -4.993 1.00 99.99 C ATOM 66 CG2 VAL A 337 -8.045 4.056 -6.324 1.00 99.99 C ATOM 0 H VAL A 337 -5.647 3.308 -5.273 1.00 99.99 H new ATOM 0 HA VAL A 337 -7.811 4.099 -3.544 1.00 99.99 H new ATOM 0 HB VAL A 337 -7.663 2.027 -5.707 1.00 99.99 H new ATOM 0 HG11 VAL A 337 -10.131 2.436 -5.922 1.00 99.99 H new ATOM 0 HG12 VAL A 337 -9.691 1.805 -4.317 1.00 99.99 H new ATOM 0 HG13 VAL A 337 -10.046 3.536 -4.526 1.00 99.99 H new ATOM 0 HG21 VAL A 337 -8.623 3.785 -7.208 1.00 99.99 H new ATOM 0 HG22 VAL A 337 -8.451 4.970 -5.892 1.00 99.99 H new ATOM 0 HG23 VAL A 337 -7.005 4.219 -6.606 1.00 99.99 H new HETATM 68 N SEP A 338 -6.907 0.911 -3.375 1.00 99.99 N HETATM 69 CA SEP A 338 -6.915 -0.298 -2.523 1.00 99.99 C HETATM 70 CB SEP A 338 -6.950 -1.538 -3.430 1.00 99.99 C HETATM 71 OG SEP A 338 -8.149 -1.571 -4.210 1.00 99.99 O HETATM 72 C SEP A 338 -5.737 -0.389 -1.527 1.00 99.99 C HETATM 73 O SEP A 338 -5.417 -1.471 -1.029 1.00 99.99 O HETATM 0 HB3 SEP A 338 -6.083 -1.534 -4.090 1.00 99.99 H new HETATM 0 HB2 SEP A 338 -6.883 -2.440 -2.821 1.00 99.99 H new HETATM 0 HA SEP A 338 -7.807 -0.240 -1.899 1.00 99.99 H new HETATM 0 H SEP A 338 -6.924 0.819 -4.391 1.00 99.99 H new ATOM 75 N LYS A 339 -5.180 0.771 -1.170 1.00 99.99 N ATOM 76 CA LYS A 339 -4.028 0.901 -0.262 1.00 99.99 C ATOM 77 C LYS A 339 -4.491 0.802 1.206 1.00 99.99 C ATOM 78 O LYS A 339 -5.064 1.751 1.745 1.00 99.99 O ATOM 79 CB LYS A 339 -3.374 2.257 -0.568 1.00 99.99 C ATOM 80 CG LYS A 339 -1.864 2.282 -0.325 1.00 99.99 C ATOM 81 CD LYS A 339 -1.293 3.661 -0.671 1.00 99.99 C ATOM 82 CE LYS A 339 0.233 3.658 -0.808 1.00 99.99 C ATOM 83 NZ LYS A 339 0.683 2.925 -2.001 1.00 99.99 N ATOM 0 H LYS A 339 -5.523 1.670 -1.510 1.00 99.99 H new ATOM 0 HA LYS A 339 -3.306 0.098 -0.411 1.00 99.99 H new ATOM 0 HB2 LYS A 339 -3.570 2.518 -1.608 1.00 99.99 H new ATOM 0 HB3 LYS A 339 -3.845 3.024 0.047 1.00 99.99 H new ATOM 0 HG2 LYS A 339 -1.653 2.044 0.718 1.00 99.99 H new ATOM 0 HG3 LYS A 339 -1.378 1.517 -0.931 1.00 99.99 H new ATOM 0 HD2 LYS A 339 -1.736 4.008 -1.605 1.00 99.99 H new ATOM 0 HD3 LYS A 339 -1.582 4.373 0.103 1.00 99.99 H new ATOM 0 HE2 LYS A 339 0.593 4.685 -0.858 1.00 99.99 H new ATOM 0 HE3 LYS A 339 0.675 3.208 0.081 1.00 99.99 H new ATOM 0 HZ1 LYS A 339 1.662 3.195 -2.226 1.00 99.99 H new ATOM 0 HZ2 LYS A 339 0.640 1.902 -1.817 1.00 99.99 H new ATOM 0 HZ3 LYS A 339 0.066 3.158 -2.805 1.00 99.99 H new HETATM 88 N TPO A 340 -4.369 -0.406 1.766 1.00 99.99 N HETATM 89 CA TPO A 340 -4.691 -0.687 3.185 1.00 99.99 C HETATM 90 CB TPO A 340 -6.012 -1.466 3.352 1.00 99.99 C HETATM 91 CG2 TPO A 340 -7.232 -0.623 2.968 1.00 99.99 C HETATM 92 OG1 TPO A 340 -5.984 -2.707 2.640 1.00 99.99 O HETATM 93 C TPO A 340 -3.497 -1.360 3.895 1.00 99.99 C HETATM 94 O TPO A 340 -2.359 -1.046 3.562 1.00 99.99 O HETATM 0 HG23 TPO A 340 -7.278 0.261 3.603 1.00 99.99 H new HETATM 0 HG22 TPO A 340 -7.149 -0.317 1.925 1.00 99.99 H new HETATM 0 HG21 TPO A 340 -8.139 -1.213 3.102 1.00 99.99 H new HETATM 0 HB TPO A 340 -6.110 -1.699 4.412 1.00 99.99 H new HETATM 0 HA TPO A 340 -4.862 0.269 3.680 1.00 99.99 H new ATOM 96 N GLU A 341 -3.752 -2.228 4.882 1.00 99.99 N ATOM 97 CA GLU A 341 -2.696 -2.832 5.723 1.00 99.99 C ATOM 98 C GLU A 341 -1.841 -3.867 4.982 1.00 99.99 C ATOM 99 O GLU A 341 -0.617 -3.805 5.092 1.00 99.99 O ATOM 100 CB GLU A 341 -3.317 -3.404 7.005 1.00 99.99 C ATOM 101 CG GLU A 341 -2.290 -3.714 8.104 1.00 99.99 C ATOM 102 CD GLU A 341 -1.514 -2.474 8.561 1.00 99.99 C ATOM 103 OE1 GLU A 341 -2.064 -1.736 9.407 1.00 99.99 O ATOM 104 OE2 GLU A 341 -0.373 -2.307 8.076 1.00 99.99 O ATOM 0 H GLU A 341 -4.694 -2.535 5.125 1.00 99.99 H new ATOM 0 HA GLU A 341 -1.999 -2.038 5.992 1.00 99.99 H new ATOM 0 HB2 GLU A 341 -4.047 -2.694 7.393 1.00 99.99 H new ATOM 0 HB3 GLU A 341 -3.860 -4.317 6.759 1.00 99.99 H new ATOM 0 HG2 GLU A 341 -2.803 -4.152 8.960 1.00 99.99 H new ATOM 0 HG3 GLU A 341 -1.587 -4.462 7.737 1.00 99.99 H new HETATM 106 N TPO A 342 -2.469 -4.790 4.240 1.00 99.99 N HETATM 107 CA TPO A 342 -1.761 -5.751 3.368 1.00 99.99 C HETATM 108 CB TPO A 342 -2.725 -6.761 2.719 1.00 99.99 C HETATM 109 CG2 TPO A 342 -3.179 -7.819 3.728 1.00 99.99 C HETATM 110 OG1 TPO A 342 -3.838 -6.101 2.104 1.00 99.99 O HETATM 111 C TPO A 342 -0.873 -5.078 2.302 1.00 99.99 C HETATM 112 O TPO A 342 0.032 -5.709 1.755 1.00 99.99 O HETATM 0 HG23 TPO A 342 -2.310 -8.360 4.104 1.00 99.99 H new HETATM 0 HG22 TPO A 342 -3.692 -7.334 4.558 1.00 99.99 H new HETATM 0 HG21 TPO A 342 -3.859 -8.518 3.241 1.00 99.99 H new HETATM 0 HB TPO A 342 -2.182 -7.278 1.928 1.00 99.99 H new HETATM 0 HA TPO A 342 -1.090 -6.297 4.031 1.00 99.99 H new HETATM 0 H TPO A 342 -3.481 -4.851 4.350 1.00 99.99 H new HETATM 114 N SEP A 343 -1.243 -3.847 1.956 1.00 99.99 N HETATM 115 CA SEP A 343 -0.442 -2.911 1.153 1.00 99.99 C HETATM 116 CB SEP A 343 -1.413 -1.840 0.650 1.00 99.99 C HETATM 117 OG SEP A 343 -0.745 -0.692 0.129 1.00 99.99 O HETATM 118 C SEP A 343 0.756 -2.352 1.955 1.00 99.99 C HETATM 119 O SEP A 343 1.896 -2.616 1.587 1.00 99.99 O HETATM 0 HB3 SEP A 343 -2.050 -2.268 -0.125 1.00 99.99 H new HETATM 0 HB2 SEP A 343 -2.067 -1.535 1.467 1.00 99.99 H new HETATM 0 HA SEP A 343 0.026 -3.403 0.300 1.00 99.99 H new HETATM 0 H SEP A 343 -2.244 -3.691 2.072 1.00 99.99 H new ATOM 121 N GLN A 344 0.465 -1.632 3.043 1.00 99.99 N ATOM 122 CA GLN A 344 1.457 -0.958 3.919 1.00 99.99 C ATOM 123 C GLN A 344 2.554 -1.875 4.471 1.00 99.99 C ATOM 124 O GLN A 344 3.663 -1.402 4.712 1.00 99.99 O ATOM 125 CB GLN A 344 0.740 -0.270 5.091 1.00 99.99 C ATOM 126 CG GLN A 344 -0.156 0.905 4.675 1.00 99.99 C ATOM 127 CD GLN A 344 0.577 2.239 4.500 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.474 3.124 5.347 1.00 99.99 O ATOM 129 NE2 GLN A 344 1.230 2.398 3.351 1.00 99.99 N ATOM 0 H GLN A 344 -0.495 -1.491 3.357 1.00 99.99 H new ATOM 0 HA GLN A 344 1.960 -0.233 3.279 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.133 -1.008 5.615 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.487 0.089 5.799 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -0.651 0.652 3.737 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -0.938 1.031 5.424 1.00 99.99 H new ATOM 0 HE21 GLN A 344 1.284 1.628 2.684 1.00 99.99 H new ATOM 0 HE22 GLN A 344 1.677 3.290 3.138 1.00 99.99 H new ATOM 133 N VAL A 345 2.221 -3.150 4.712 1.00 99.99 N ATOM 134 CA VAL A 345 3.137 -4.203 5.192 1.00 99.99 C ATOM 135 C VAL A 345 4.306 -4.490 4.227 1.00 99.99 C ATOM 136 O VAL A 345 5.395 -4.825 4.694 1.00 99.99 O ATOM 137 CB VAL A 345 2.294 -5.447 5.564 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.079 -6.755 5.735 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.578 -5.183 6.894 1.00 99.99 C ATOM 0 H VAL A 345 1.271 -3.493 4.574 1.00 99.99 H new ATOM 0 HA VAL A 345 3.651 -3.855 6.088 1.00 99.99 H new ATOM 0 HB VAL A 345 1.620 -5.588 4.719 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.392 -7.560 5.994 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.588 -6.999 4.802 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.815 -6.636 6.530 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.981 -6.054 7.165 1.00 99.99 H new ATOM 0 HG22 VAL A 345 2.316 -4.992 7.673 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.927 -4.315 6.791 1.00 99.99 H new ATOM 141 N ALA A 346 4.075 -4.339 2.919 1.00 99.99 N ATOM 142 CA ALA A 346 5.107 -4.567 1.890 1.00 99.99 C ATOM 143 C ALA A 346 6.373 -3.700 2.086 1.00 99.99 C ATOM 144 O ALA A 346 7.457 -4.200 1.790 1.00 99.99 O ATOM 145 CB ALA A 346 4.515 -4.444 0.479 1.00 99.99 C ATOM 0 H ALA A 346 3.171 -4.056 2.540 1.00 99.99 H new ATOM 0 HA ALA A 346 5.452 -5.594 2.012 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.297 -4.617 -0.260 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.725 -5.183 0.350 1.00 99.99 H new ATOM 0 HB3 ALA A 346 4.102 -3.444 0.344 1.00 99.99 H new ATOM 147 N PRO A 347 6.261 -2.436 2.535 1.00 99.99 N ATOM 148 CA PRO A 347 7.413 -1.758 3.161 1.00 99.99 C ATOM 149 C PRO A 347 7.546 -1.950 4.685 1.00 99.99 C ATOM 150 O PRO A 347 8.615 -2.352 5.139 1.00 99.99 O ATOM 151 CB PRO A 347 7.293 -0.286 2.756 1.00 99.99 C ATOM 152 CG PRO A 347 5.792 -0.086 2.562 1.00 99.99 C ATOM 153 CD PRO A 347 5.319 -1.429 2.005 1.00 99.99 C ATOM 0 HA PRO A 347 8.338 -2.210 2.802 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.689 0.375 3.527 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.847 -0.076 1.841 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.295 0.156 3.502 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.582 0.731 1.871 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.298 -1.645 2.319 1.00 99.99 H new ATOM 0 HD3 PRO A 347 5.323 -1.424 0.915 1.00 99.99 H new ATOM 154 N ALA A 348 6.454 -1.751 5.435 1.00 99.99 N ATOM 155 CA ALA A 348 6.458 -1.762 6.914 1.00 99.99 C ATOM 156 C ALA A 348 5.041 -1.975 7.472 1.00 99.99 C ATOM 157 O ALA A 348 4.820 -3.083 8.000 1.00 99.99 O ATOM 158 CB ALA A 348 7.067 -0.464 7.464 1.00 99.99 C ATOM 159 OXT ALA A 348 4.220 -1.031 7.407 1.00 99.99 O ATOM 0 H ALA A 348 5.533 -1.576 5.034 1.00 99.99 H new ATOM 0 HA ALA A 348 7.076 -2.598 7.241 1.00 99.99 H new ATOM 0 HB1 ALA A 348 7.061 -0.492 8.554 1.00 99.99 H new ATOM 0 HB2 ALA A 348 8.093 -0.365 7.110 1.00 99.99 H new ATOM 0 HB3 ALA A 348 6.480 0.388 7.120 1.00 99.99 H new TER 161 ALA A 348