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= -0.0617 (180deg=-0.255) USER MOD Single : A 344 GLN : amide:sc= -0.0567 X(o=-0.057,f=-0.057) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.503 5.809 -3.591 1.00 99.99 N ATOM 2 CA ASP A 330 2.764 5.346 -4.218 1.00 99.99 C ATOM 3 C ASP A 330 3.770 4.739 -3.193 1.00 99.99 C ATOM 4 O ASP A 330 4.708 4.077 -3.637 1.00 99.99 O ATOM 5 CB ASP A 330 3.418 6.480 -5.026 1.00 99.99 C ATOM 6 CG ASP A 330 4.009 7.651 -4.225 1.00 99.99 C ATOM 7 OD1 ASP A 330 3.423 8.027 -3.185 1.00 99.99 O ATOM 8 OD2 ASP A 330 5.060 8.151 -4.679 1.00 99.99 O ATOM 0 HA ASP A 330 2.495 4.538 -4.898 1.00 99.99 H new ATOM 0 HB2 ASP A 330 4.213 6.049 -5.634 1.00 99.99 H new ATOM 0 HB3 ASP A 330 2.673 6.881 -5.713 1.00 99.99 H new ATOM 12 N ASP A 331 3.590 4.944 -1.867 1.00 99.99 N ATOM 13 CA ASP A 331 4.494 4.474 -0.768 1.00 99.99 C ATOM 14 C ASP A 331 4.810 2.966 -0.890 1.00 99.99 C ATOM 15 O ASP A 331 5.939 2.546 -0.642 1.00 99.99 O ATOM 16 CB ASP A 331 3.902 4.811 0.611 1.00 99.99 C ATOM 17 CG ASP A 331 2.627 4.038 0.974 1.00 99.99 C ATOM 18 OD1 ASP A 331 1.537 4.518 0.594 1.00 99.99 O ATOM 19 OD2 ASP A 331 2.776 2.993 1.642 1.00 99.99 O ATOM 0 H ASP A 331 2.785 5.459 -1.511 1.00 99.99 H new ATOM 0 HA ASP A 331 5.439 5.008 -0.870 1.00 99.99 H new ATOM 0 HB2 ASP A 331 4.657 4.615 1.372 1.00 99.99 H new ATOM 0 HB3 ASP A 331 3.684 5.878 0.646 1.00 99.99 H new ATOM 21 N GLU A 332 3.779 2.193 -1.238 1.00 99.99 N ATOM 22 CA GLU A 332 3.889 0.834 -1.798 1.00 99.99 C ATOM 23 C GLU A 332 3.501 1.048 -3.295 1.00 99.99 C ATOM 24 O GLU A 332 2.496 1.702 -3.579 1.00 99.99 O ATOM 25 CB GLU A 332 2.878 -0.070 -1.081 1.00 99.99 C ATOM 26 CG GLU A 332 2.901 -1.531 -1.552 1.00 99.99 C ATOM 27 CD GLU A 332 2.266 -1.780 -2.926 1.00 99.99 C ATOM 28 OE1 GLU A 332 1.225 -1.150 -3.222 1.00 99.99 O ATOM 29 OE2 GLU A 332 2.856 -2.595 -3.668 1.00 99.99 O ATOM 0 H GLU A 332 2.812 2.501 -1.137 1.00 99.99 H new ATOM 0 HA GLU A 332 4.867 0.366 -1.687 1.00 99.99 H new ATOM 0 HB2 GLU A 332 3.077 -0.041 -0.010 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.876 0.333 -1.230 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.936 -1.872 -1.580 1.00 99.99 H new ATOM 0 HG3 GLU A 332 2.384 -2.143 -0.813 1.00 99.99 H new ATOM 31 N ALA A 333 4.241 0.444 -4.239 1.00 99.99 N ATOM 32 CA ALA A 333 4.206 0.748 -5.699 1.00 99.99 C ATOM 33 C ALA A 333 2.931 0.420 -6.529 1.00 99.99 C ATOM 34 O ALA A 333 2.583 1.240 -7.377 1.00 99.99 O ATOM 35 CB ALA A 333 5.421 0.092 -6.359 1.00 99.99 C ATOM 0 H ALA A 333 4.906 -0.295 -4.011 1.00 99.99 H new ATOM 0 HA ALA A 333 4.208 1.838 -5.717 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.413 0.303 -7.428 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.334 0.491 -5.917 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.383 -0.986 -6.202 1.00 99.99 H new HETATM 37 N SEP A 334 2.229 -0.705 -6.282 1.00 99.99 N HETATM 38 CA SEP A 334 1.125 -1.258 -7.127 1.00 99.99 C HETATM 39 CB SEP A 334 0.490 -2.468 -6.430 1.00 99.99 C HETATM 40 OG SEP A 334 1.446 -3.525 -6.301 1.00 99.99 O HETATM 41 C SEP A 334 0.041 -0.211 -7.517 1.00 99.99 C HETATM 42 O SEP A 334 0.114 0.276 -8.646 1.00 99.99 O HETATM 0 HB3 SEP A 334 0.123 -2.178 -5.445 1.00 99.99 H new HETATM 0 HB2 SEP A 334 -0.371 -2.815 -7.001 1.00 99.99 H new HETATM 0 HA SEP A 334 1.581 -1.568 -8.067 1.00 99.99 H new HETATM 0 H SEP A 334 2.452 -1.139 -5.387 1.00 99.99 H new HETATM 44 N TPO A 335 -0.911 0.170 -6.635 1.00 99.99 N HETATM 45 CA TPO A 335 -2.058 1.065 -6.980 1.00 99.99 C HETATM 46 CB TPO A 335 -3.052 0.318 -7.902 1.00 99.99 C HETATM 47 CG2 TPO A 335 -3.716 -0.904 -7.250 1.00 99.99 C HETATM 48 OG1 TPO A 335 -4.048 1.220 -8.394 1.00 99.99 O HETATM 49 C TPO A 335 -2.786 1.699 -5.755 1.00 99.99 C HETATM 50 O TPO A 335 -2.885 1.068 -4.703 1.00 99.99 O HETATM 0 HG23 TPO A 335 -2.950 -1.622 -6.957 1.00 99.99 H new HETATM 0 HG22 TPO A 335 -4.273 -0.588 -6.368 1.00 99.99 H new HETATM 0 HG21 TPO A 335 -4.397 -1.371 -7.961 1.00 99.99 H new HETATM 0 HB TPO A 335 -2.457 -0.070 -8.729 1.00 99.99 H new HETATM 0 HA TPO A 335 -1.627 1.915 -7.510 1.00 99.99 H new HETATM 52 N TPO A 336 -3.365 2.900 -5.957 1.00 99.99 N HETATM 53 CA TPO A 336 -4.161 3.694 -4.974 1.00 99.99 C HETATM 54 CB TPO A 336 -4.439 5.111 -5.520 1.00 99.99 C HETATM 55 CG2 TPO A 336 -5.232 5.138 -6.833 1.00 99.99 C HETATM 56 OG1 TPO A 336 -5.097 5.889 -4.515 1.00 99.99 O HETATM 57 C TPO A 336 -5.467 2.955 -4.518 1.00 99.99 C HETATM 58 O TPO A 336 -5.788 3.028 -3.333 1.00 99.99 O HETATM 0 HG23 TPO A 336 -4.678 4.603 -7.604 1.00 99.99 H new HETATM 0 HG22 TPO A 336 -6.200 4.659 -6.684 1.00 99.99 H new HETATM 0 HG21 TPO A 336 -5.383 6.171 -7.146 1.00 99.99 H new HETATM 0 HB TPO A 336 -3.469 5.545 -5.764 1.00 99.99 H new HETATM 0 HA TPO A 336 -3.560 3.800 -4.071 1.00 99.99 H new HETATM 0 H TPO A 336 -3.086 3.319 -6.844 1.00 99.99 H new ATOM 60 N VAL A 337 -6.161 2.205 -5.403 1.00 99.99 N ATOM 61 CA VAL A 337 -7.470 1.504 -5.167 1.00 99.99 C ATOM 62 C VAL A 337 -7.263 0.325 -4.160 1.00 99.99 C ATOM 63 O VAL A 337 -7.697 0.462 -3.017 1.00 99.99 O ATOM 64 CB VAL A 337 -8.079 1.022 -6.504 1.00 99.99 C ATOM 65 CG1 VAL A 337 -9.456 0.375 -6.305 1.00 99.99 C ATOM 66 CG2 VAL A 337 -8.223 2.164 -7.518 1.00 99.99 C ATOM 0 H VAL A 337 -5.818 2.057 -6.352 1.00 99.99 H new ATOM 0 HA VAL A 337 -8.181 2.203 -4.726 1.00 99.99 H new ATOM 0 HB VAL A 337 -7.381 0.281 -6.893 1.00 99.99 H new ATOM 0 HG11 VAL A 337 -9.848 0.050 -7.269 1.00 99.99 H new ATOM 0 HG12 VAL A 337 -9.361 -0.486 -5.643 1.00 99.99 H new ATOM 0 HG13 VAL A 337 -10.138 1.100 -5.861 1.00 99.99 H new ATOM 0 HG21 VAL A 337 -8.655 1.778 -8.442 1.00 99.99 H new ATOM 0 HG22 VAL A 337 -8.875 2.935 -7.107 1.00 99.99 H new ATOM 0 HG23 VAL A 337 -7.242 2.591 -7.727 1.00 99.99 H new HETATM 68 N SEP A 338 -6.639 -0.801 -4.574 1.00 99.99 N HETATM 69 CA SEP A 338 -6.413 -2.060 -3.788 1.00 99.99 C HETATM 70 CB SEP A 338 -5.791 -3.125 -4.696 1.00 99.99 C HETATM 71 OG SEP A 338 -6.704 -3.472 -5.742 1.00 99.99 O HETATM 72 C SEP A 338 -5.527 -1.861 -2.518 1.00 99.99 C HETATM 73 O SEP A 338 -5.429 -2.797 -1.725 1.00 99.99 O HETATM 0 HB3 SEP A 338 -4.861 -2.751 -5.124 1.00 99.99 H new HETATM 0 HB2 SEP A 338 -5.541 -4.011 -4.112 1.00 99.99 H new HETATM 0 HA SEP A 338 -7.390 -2.381 -3.428 1.00 99.99 H new HETATM 0 H SEP A 338 -6.382 -0.763 -5.560 1.00 99.99 H new ATOM 75 N LYS A 339 -4.924 -0.670 -2.307 1.00 99.99 N ATOM 76 CA LYS A 339 -4.030 -0.310 -1.167 1.00 99.99 C ATOM 77 C LYS A 339 -4.726 -0.513 0.207 1.00 99.99 C ATOM 78 O LYS A 339 -5.657 0.218 0.544 1.00 99.99 O ATOM 79 CB LYS A 339 -3.509 1.119 -1.382 1.00 99.99 C ATOM 80 CG LYS A 339 -2.508 1.575 -0.312 1.00 99.99 C ATOM 81 CD LYS A 339 -1.688 2.798 -0.743 1.00 99.99 C ATOM 82 CE LYS A 339 -0.375 2.443 -1.458 1.00 99.99 C ATOM 83 NZ LYS A 339 -0.568 1.769 -2.751 1.00 99.99 N ATOM 0 H LYS A 339 -5.049 0.109 -2.954 1.00 99.99 H new ATOM 0 HA LYS A 339 -3.174 -0.985 -1.144 1.00 99.99 H new ATOM 0 HB2 LYS A 339 -3.034 1.180 -2.361 1.00 99.99 H new ATOM 0 HB3 LYS A 339 -4.354 1.807 -1.394 1.00 99.99 H new ATOM 0 HG2 LYS A 339 -3.047 1.811 0.606 1.00 99.99 H new ATOM 0 HG3 LYS A 339 -1.831 0.753 -0.082 1.00 99.99 H new ATOM 0 HD2 LYS A 339 -2.295 3.416 -1.404 1.00 99.99 H new ATOM 0 HD3 LYS A 339 -1.461 3.400 0.137 1.00 99.99 H new ATOM 0 HE2 LYS A 339 0.200 3.355 -1.616 1.00 99.99 H new ATOM 0 HE3 LYS A 339 0.219 1.800 -0.809 1.00 99.99 H new ATOM 0 HZ1 LYS A 339 0.338 1.727 -3.259 1.00 99.99 H new ATOM 0 HZ2 LYS A 339 -0.920 0.804 -2.590 1.00 99.99 H new ATOM 0 HZ3 LYS A 339 -1.259 2.299 -3.319 1.00 99.99 H new HETATM 88 N TPO A 340 -4.316 -1.574 0.926 1.00 99.99 N HETATM 89 CA TPO A 340 -4.801 -1.966 2.281 1.00 99.99 C HETATM 90 CB TPO A 340 -5.543 -3.312 2.233 1.00 99.99 C HETATM 91 CG2 TPO A 340 -6.963 -3.144 1.687 1.00 99.99 C HETATM 92 OG1 TPO A 340 -4.804 -4.267 1.469 1.00 99.99 O HETATM 93 C TPO A 340 -3.653 -1.945 3.331 1.00 99.99 C HETATM 94 O TPO A 340 -2.616 -1.336 3.067 1.00 99.99 O HETATM 0 HG23 TPO A 340 -7.521 -2.463 2.329 1.00 99.99 H new HETATM 0 HG22 TPO A 340 -6.919 -2.736 0.677 1.00 99.99 H new HETATM 0 HG21 TPO A 340 -7.462 -4.113 1.665 1.00 99.99 H new HETATM 0 HB TPO A 340 -5.628 -3.688 3.253 1.00 99.99 H new HETATM 0 HA TPO A 340 -5.524 -1.220 2.611 1.00 99.99 H new ATOM 96 N GLU A 341 -3.885 -2.441 4.564 1.00 99.99 N ATOM 97 CA GLU A 341 -2.836 -2.664 5.604 1.00 99.99 C ATOM 98 C GLU A 341 -1.863 -3.747 5.040 1.00 99.99 C ATOM 99 O GLU A 341 -0.684 -3.653 5.365 1.00 99.99 O ATOM 100 CB GLU A 341 -3.507 -3.125 6.906 1.00 99.99 C ATOM 101 CG GLU A 341 -2.539 -3.432 8.058 1.00 99.99 C ATOM 102 CD GLU A 341 -1.615 -2.260 8.405 1.00 99.99 C ATOM 103 OE1 GLU A 341 -2.063 -1.390 9.182 1.00 99.99 O ATOM 104 OE2 GLU A 341 -0.465 -2.283 7.913 1.00 99.99 O ATOM 0 H GLU A 341 -4.819 -2.705 4.879 1.00 99.99 H new ATOM 0 HA GLU A 341 -2.280 -1.754 5.830 1.00 99.99 H new ATOM 0 HB2 GLU A 341 -4.204 -2.353 7.232 1.00 99.99 H new ATOM 0 HB3 GLU A 341 -4.096 -4.018 6.698 1.00 99.99 H new ATOM 0 HG2 GLU A 341 -3.114 -3.706 8.943 1.00 99.99 H new ATOM 0 HG3 GLU A 341 -1.932 -4.297 7.792 1.00 99.99 H new HETATM 106 N TPO A 342 -2.304 -4.722 4.207 1.00 99.99 N HETATM 107 CA TPO A 342 -1.420 -5.700 3.487 1.00 99.99 C HETATM 108 CB TPO A 342 -2.155 -6.868 2.809 1.00 99.99 C HETATM 109 CG2 TPO A 342 -2.851 -7.760 3.839 1.00 99.99 C HETATM 110 OG1 TPO A 342 -3.069 -6.411 1.813 1.00 99.99 O HETATM 111 C TPO A 342 -0.508 -4.930 2.484 1.00 99.99 C HETATM 112 O TPO A 342 0.652 -5.319 2.334 1.00 99.99 O HETATM 0 HG23 TPO A 342 -2.110 -8.169 4.526 1.00 99.99 H new HETATM 0 HG22 TPO A 342 -3.578 -7.171 4.398 1.00 99.99 H new HETATM 0 HG21 TPO A 342 -3.361 -8.576 3.328 1.00 99.99 H new HETATM 0 HB TPO A 342 -1.403 -7.473 2.302 1.00 99.99 H new HETATM 0 HA TPO A 342 -0.812 -6.186 4.250 1.00 99.99 H new HETATM 0 H TPO A 342 -3.314 -4.861 4.220 1.00 99.99 H new HETATM 114 N SEP A 343 -0.991 -3.827 1.871 1.00 99.99 N HETATM 115 CA SEP A 343 -0.201 -2.884 1.022 1.00 99.99 C HETATM 116 CB SEP A 343 -1.129 -1.910 0.299 1.00 99.99 C HETATM 117 OG SEP A 343 -0.396 -1.091 -0.614 1.00 99.99 O HETATM 118 C SEP A 343 0.833 -2.130 1.924 1.00 99.99 C HETATM 119 O SEP A 343 1.977 -1.997 1.497 1.00 99.99 O HETATM 0 HB3 SEP A 343 -1.897 -2.465 -0.240 1.00 99.99 H new HETATM 0 HB2 SEP A 343 -1.642 -1.281 1.027 1.00 99.99 H new HETATM 0 HA SEP A 343 0.341 -3.441 0.258 1.00 99.99 H new HETATM 0 H SEP A 343 -2.008 -3.756 1.902 1.00 99.99 H new ATOM 121 N GLN A 344 0.487 -1.710 3.163 1.00 99.99 N ATOM 122 CA GLN A 344 1.378 -1.041 4.170 1.00 99.99 C ATOM 123 C GLN A 344 2.428 -2.059 4.729 1.00 99.99 C ATOM 124 O GLN A 344 3.535 -1.618 5.024 1.00 99.99 O ATOM 125 CB GLN A 344 0.556 -0.462 5.328 1.00 99.99 C ATOM 126 CG GLN A 344 -0.476 0.592 4.902 1.00 99.99 C ATOM 127 CD GLN A 344 0.150 1.806 4.210 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.675 2.707 4.862 1.00 99.99 O ATOM 129 NE2 GLN A 344 0.091 1.792 2.881 1.00 99.99 N ATOM 0 H GLN A 344 -0.463 -1.829 3.515 1.00 99.99 H new ATOM 0 HA GLN A 344 1.899 -0.225 3.668 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.039 -1.277 5.835 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.236 -0.016 6.054 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -1.199 0.131 4.229 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -1.027 0.927 5.781 1.00 99.99 H new ATOM 0 HE21 GLN A 344 -0.359 1.014 2.399 1.00 99.99 H new ATOM 0 HE22 GLN A 344 0.496 2.559 2.344 1.00 99.99 H new ATOM 133 N VAL A 345 2.117 -3.373 4.875 1.00 99.99 N ATOM 134 CA VAL A 345 3.015 -4.494 5.326 1.00 99.99 C ATOM 135 C VAL A 345 4.168 -4.649 4.282 1.00 99.99 C ATOM 136 O VAL A 345 5.298 -4.894 4.703 1.00 99.99 O ATOM 137 CB VAL A 345 2.202 -5.791 5.530 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.077 -7.022 5.800 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.264 -5.641 6.732 1.00 99.99 C ATOM 0 H VAL A 345 1.176 -3.710 4.671 1.00 99.99 H new ATOM 0 HA VAL A 345 3.462 -4.269 6.294 1.00 99.99 H new ATOM 0 HB VAL A 345 1.657 -5.943 4.598 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.442 -7.898 5.934 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.746 -7.185 4.955 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.665 -6.859 6.703 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.695 -6.561 6.867 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.851 -5.442 7.629 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.577 -4.813 6.557 1.00 99.99 H new ATOM 141 N ALA A 346 3.924 -4.408 2.973 1.00 99.99 N ATOM 142 CA ALA A 346 4.917 -4.557 1.864 1.00 99.99 C ATOM 143 C ALA A 346 6.193 -3.680 2.061 1.00 99.99 C ATOM 144 O ALA A 346 7.268 -4.237 1.841 1.00 99.99 O ATOM 145 CB ALA A 346 4.250 -4.373 0.496 1.00 99.99 C ATOM 0 H ALA A 346 3.011 -4.096 2.642 1.00 99.99 H new ATOM 0 HA ALA A 346 5.286 -5.582 1.897 1.00 99.99 H new ATOM 0 HB1 ALA A 346 4.996 -4.487 -0.291 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.470 -5.123 0.368 1.00 99.99 H new ATOM 0 HB3 ALA A 346 3.809 -3.378 0.437 1.00 99.99 H new ATOM 147 N PRO A 347 6.157 -2.385 2.464 1.00 99.99 N ATOM 148 CA PRO A 347 7.362 -1.639 2.934 1.00 99.99 C ATOM 149 C PRO A 347 7.555 -1.763 4.482 1.00 99.99 C ATOM 150 O PRO A 347 8.692 -1.957 4.908 1.00 99.99 O ATOM 151 CB PRO A 347 7.113 -0.193 2.495 1.00 99.99 C ATOM 152 CG PRO A 347 5.592 -0.050 2.560 1.00 99.99 C ATOM 153 CD PRO A 347 5.084 -1.426 2.126 1.00 99.99 C ATOM 0 HA PRO A 347 8.284 -2.037 2.511 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.610 0.517 3.156 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.490 -0.010 1.489 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.255 0.203 3.565 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.234 0.737 1.896 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.158 -1.680 2.642 1.00 99.99 H new ATOM 0 HD3 PRO A 347 4.869 -1.443 1.058 1.00 99.99 H new ATOM 154 N ALA A 348 6.482 -1.688 5.302 1.00 99.99 N ATOM 155 CA ALA A 348 6.485 -1.775 6.796 1.00 99.99 C ATOM 156 C ALA A 348 5.509 -2.863 7.271 1.00 99.99 C ATOM 157 O ALA A 348 5.979 -4.018 7.360 1.00 99.99 O ATOM 158 CB ALA A 348 6.175 -0.393 7.385 1.00 99.99 C ATOM 159 OXT ALA A 348 4.316 -2.558 7.496 1.00 99.99 O ATOM 0 H ALA A 348 5.541 -1.559 4.931 1.00 99.99 H new ATOM 0 HA ALA A 348 7.471 -2.070 7.155 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.176 -0.453 8.473 1.00 99.99 H new ATOM 0 HB2 ALA A 348 6.933 0.320 7.060 1.00 99.99 H new ATOM 0 HB3 ALA A 348 5.195 -0.062 7.041 1.00 99.99 H new TER 161 ALA A 348