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+ 150:sc= 1.14 (180deg=0.118) USER MOD Single : A 344 GLN : amide:sc= 0.0278 X(o=0.028,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.582 6.069 -2.862 1.00 99.99 N ATOM 2 CA ASP A 330 2.892 5.664 -3.401 1.00 99.99 C ATOM 3 C ASP A 330 3.989 5.492 -2.340 1.00 99.99 C ATOM 4 O ASP A 330 5.167 5.778 -2.577 1.00 99.99 O ATOM 5 CB ASP A 330 3.298 6.558 -4.592 1.00 99.99 C ATOM 6 CG ASP A 330 3.427 8.072 -4.360 1.00 99.99 C ATOM 7 OD1 ASP A 330 2.593 8.648 -3.626 1.00 99.99 O ATOM 8 OD2 ASP A 330 4.351 8.644 -4.977 1.00 99.99 O ATOM 0 HA ASP A 330 2.772 4.653 -3.790 1.00 99.99 H new ATOM 0 HB2 ASP A 330 4.256 6.197 -4.967 1.00 99.99 H new ATOM 0 HB3 ASP A 330 2.567 6.405 -5.386 1.00 99.99 H new ATOM 12 N ASP A 331 3.583 4.996 -1.159 1.00 99.99 N ATOM 13 CA ASP A 331 4.513 4.497 -0.131 1.00 99.99 C ATOM 14 C ASP A 331 4.871 3.032 -0.418 1.00 99.99 C ATOM 15 O ASP A 331 6.048 2.670 -0.440 1.00 99.99 O ATOM 16 CB ASP A 331 4.028 4.740 1.317 1.00 99.99 C ATOM 17 CG ASP A 331 2.562 4.460 1.687 1.00 99.99 C ATOM 18 OD1 ASP A 331 1.902 3.641 1.016 1.00 99.99 O ATOM 19 OD2 ASP A 331 2.134 5.058 2.696 1.00 99.99 O ATOM 0 H ASP A 331 2.601 4.930 -0.890 1.00 99.99 H new ATOM 0 HA ASP A 331 5.428 5.086 -0.198 1.00 99.99 H new ATOM 0 HB2 ASP A 331 4.651 4.134 1.975 1.00 99.99 H new ATOM 0 HB3 ASP A 331 4.231 5.784 1.557 1.00 99.99 H new ATOM 21 N GLU A 332 3.831 2.204 -0.524 1.00 99.99 N ATOM 22 CA GLU A 332 3.835 0.952 -1.291 1.00 99.99 C ATOM 23 C GLU A 332 3.585 1.348 -2.761 1.00 99.99 C ATOM 24 O GLU A 332 2.838 2.281 -3.051 1.00 99.99 O ATOM 25 CB GLU A 332 2.725 0.071 -0.706 1.00 99.99 C ATOM 26 CG GLU A 332 2.703 -1.370 -1.226 1.00 99.99 C ATOM 27 CD GLU A 332 2.090 -1.530 -2.618 1.00 99.99 C ATOM 28 OE1 GLU A 332 0.944 -1.069 -2.814 1.00 99.99 O ATOM 29 OE2 GLU A 332 2.787 -2.140 -3.452 1.00 99.99 O ATOM 0 H GLU A 332 2.938 2.388 -0.068 1.00 99.99 H new ATOM 0 HA GLU A 332 4.768 0.391 -1.240 1.00 99.99 H new ATOM 0 HB2 GLU A 332 2.833 0.049 0.378 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.762 0.534 -0.921 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.724 -1.752 -1.246 1.00 99.99 H new ATOM 0 HG3 GLU A 332 2.145 -1.989 -0.523 1.00 99.99 H new ATOM 31 N ALA A 333 4.254 0.633 -3.663 1.00 99.99 N ATOM 32 CA ALA A 333 4.355 0.990 -5.092 1.00 99.99 C ATOM 33 C ALA A 333 3.119 0.813 -5.999 1.00 99.99 C ATOM 34 O ALA A 333 2.957 1.592 -6.937 1.00 99.99 O ATOM 35 CB ALA A 333 5.549 0.246 -5.694 1.00 99.99 C ATOM 0 H ALA A 333 4.752 -0.225 -3.426 1.00 99.99 H new ATOM 0 HA ALA A 333 4.470 2.074 -5.075 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.639 0.498 -6.751 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.460 0.538 -5.172 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.399 -0.828 -5.589 1.00 99.99 H new HETATM 37 N SEP A 334 2.261 -0.162 -5.692 1.00 99.99 N HETATM 38 CA SEP A 334 1.207 -0.658 -6.604 1.00 99.99 C HETATM 39 CB SEP A 334 0.515 -1.894 -6.014 1.00 99.99 C HETATM 40 OG SEP A 334 1.438 -2.984 -5.945 1.00 99.99 O HETATM 41 C SEP A 334 0.173 0.359 -7.120 1.00 99.99 C HETATM 42 O SEP A 334 0.145 0.612 -8.323 1.00 99.99 O HETATM 0 HB3 SEP A 334 0.133 -1.667 -5.019 1.00 99.99 H new HETATM 0 HB2 SEP A 334 -0.341 -2.170 -6.629 1.00 99.99 H new HETATM 0 HA SEP A 334 1.763 -0.916 -7.506 1.00 99.99 H new HETATM 0 H SEP A 334 2.437 -0.640 -4.808 1.00 99.99 H new HETATM 44 N TPO A 335 -0.691 0.863 -6.229 1.00 99.99 N HETATM 45 CA TPO A 335 -1.831 1.742 -6.581 1.00 99.99 C HETATM 46 CB TPO A 335 -2.865 0.977 -7.448 1.00 99.99 C HETATM 47 CG2 TPO A 335 -3.549 -0.188 -6.722 1.00 99.99 C HETATM 48 OG1 TPO A 335 -3.843 1.878 -7.978 1.00 99.99 O HETATM 49 C TPO A 335 -2.476 2.338 -5.319 1.00 99.99 C HETATM 50 O TPO A 335 -2.203 1.910 -4.197 1.00 99.99 O HETATM 0 HG23 TPO A 335 -2.797 -0.911 -6.406 1.00 99.99 H new HETATM 0 HG22 TPO A 335 -4.080 0.189 -5.848 1.00 99.99 H new HETATM 0 HG21 TPO A 335 -4.257 -0.671 -7.396 1.00 99.99 H new HETATM 0 HB TPO A 335 -2.296 0.530 -8.263 1.00 99.99 H new HETATM 0 HA TPO A 335 -1.454 2.574 -7.176 1.00 99.99 H new HETATM 52 N TPO A 336 -3.311 3.360 -5.532 1.00 99.99 N HETATM 53 CA TPO A 336 -4.111 4.002 -4.475 1.00 99.99 C HETATM 54 CB TPO A 336 -4.398 5.472 -4.855 1.00 99.99 C HETATM 55 CG2 TPO A 336 -5.199 5.653 -6.152 1.00 99.99 C HETATM 56 OG1 TPO A 336 -5.049 6.133 -3.767 1.00 99.99 O HETATM 57 C TPO A 336 -5.390 3.211 -4.130 1.00 99.99 C HETATM 58 O TPO A 336 -5.779 3.158 -2.962 1.00 99.99 O HETATM 0 HG23 TPO A 336 -4.648 5.214 -6.984 1.00 99.99 H new HETATM 0 HG22 TPO A 336 -6.165 5.158 -6.055 1.00 99.99 H new HETATM 0 HG21 TPO A 336 -5.353 6.716 -6.339 1.00 99.99 H new HETATM 0 HB TPO A 336 -3.428 5.927 -5.054 1.00 99.99 H new HETATM 0 HA TPO A 336 -3.525 3.999 -3.556 1.00 99.99 H new HETATM 0 H TPO A 336 -3.035 3.892 -6.357 1.00 99.99 H new ATOM 60 N VAL A 337 -5.976 2.561 -5.140 1.00 99.99 N ATOM 61 CA VAL A 337 -7.279 1.872 -5.053 1.00 99.99 C ATOM 62 C VAL A 337 -7.189 0.650 -4.114 1.00 99.99 C ATOM 63 O VAL A 337 -7.847 0.640 -3.075 1.00 99.99 O ATOM 64 CB VAL A 337 -7.817 1.493 -6.454 1.00 99.99 C ATOM 65 CG1 VAL A 337 -9.263 0.987 -6.380 1.00 99.99 C ATOM 66 CG2 VAL A 337 -7.760 2.656 -7.453 1.00 99.99 C ATOM 0 H VAL A 337 -5.552 2.494 -6.065 1.00 99.99 H new ATOM 0 HA VAL A 337 -8.000 2.565 -4.620 1.00 99.99 H new ATOM 0 HB VAL A 337 -7.159 0.700 -6.810 1.00 99.99 H new ATOM 0 HG11 VAL A 337 -9.610 0.730 -7.381 1.00 99.99 H new ATOM 0 HG12 VAL A 337 -9.307 0.104 -5.742 1.00 99.99 H new ATOM 0 HG13 VAL A 337 -9.901 1.767 -5.964 1.00 99.99 H new ATOM 0 HG21 VAL A 337 -8.151 2.328 -8.416 1.00 99.99 H new ATOM 0 HG22 VAL A 337 -8.362 3.485 -7.081 1.00 99.99 H new ATOM 0 HG23 VAL A 337 -6.727 2.983 -7.573 1.00 99.99 H new HETATM 68 N SEP A 338 -6.421 -0.359 -4.531 1.00 99.99 N HETATM 69 CA SEP A 338 -6.223 -1.625 -3.788 1.00 99.99 C HETATM 70 CB SEP A 338 -5.612 -2.664 -4.739 1.00 99.99 C HETATM 71 OG SEP A 338 -6.458 -2.905 -5.868 1.00 99.99 O HETATM 72 C SEP A 338 -5.347 -1.524 -2.519 1.00 99.99 C HETATM 73 O SEP A 338 -5.061 -2.543 -1.890 1.00 99.99 O HETATM 0 HB3 SEP A 338 -4.637 -2.316 -5.081 1.00 99.99 H new HETATM 0 HB2 SEP A 338 -5.447 -3.598 -4.201 1.00 99.99 H new HETATM 0 HA SEP A 338 -7.212 -1.914 -3.431 1.00 99.99 H new HETATM 0 H SEP A 338 -6.158 -0.298 -5.515 1.00 99.99 H new ATOM 75 N LYS A 339 -5.025 -0.296 -2.101 1.00 99.99 N ATOM 76 CA LYS A 339 -4.113 -0.018 -0.975 1.00 99.99 C ATOM 77 C LYS A 339 -4.796 -0.198 0.392 1.00 99.99 C ATOM 78 O LYS A 339 -5.695 0.555 0.769 1.00 99.99 O ATOM 79 CB LYS A 339 -3.524 1.380 -1.192 1.00 99.99 C ATOM 80 CG LYS A 339 -2.392 1.726 -0.224 1.00 99.99 C ATOM 81 CD LYS A 339 -1.607 2.948 -0.707 1.00 99.99 C ATOM 82 CE LYS A 339 -0.155 2.600 -1.053 1.00 99.99 C ATOM 83 NZ LYS A 339 -0.010 1.773 -2.260 1.00 99.99 N ATOM 0 H LYS A 339 -5.393 0.549 -2.538 1.00 99.99 H new ATOM 0 HA LYS A 339 -3.301 -0.745 -0.955 1.00 99.99 H new ATOM 0 HB2 LYS A 339 -3.152 1.453 -2.214 1.00 99.99 H new ATOM 0 HB3 LYS A 339 -4.318 2.119 -1.088 1.00 99.99 H new ATOM 0 HG2 LYS A 339 -2.803 1.922 0.766 1.00 99.99 H new ATOM 0 HG3 LYS A 339 -1.720 0.874 -0.126 1.00 99.99 H new ATOM 0 HD2 LYS A 339 -2.097 3.370 -1.584 1.00 99.99 H new ATOM 0 HD3 LYS A 339 -1.621 3.716 0.066 1.00 99.99 H new ATOM 0 HE2 LYS A 339 0.407 3.524 -1.188 1.00 99.99 H new ATOM 0 HE3 LYS A 339 0.293 2.075 -0.209 1.00 99.99 H new ATOM 0 HZ1 LYS A 339 0.899 1.984 -2.719 1.00 99.99 H new ATOM 0 HZ2 LYS A 339 -0.040 0.767 -1.997 1.00 99.99 H new ATOM 0 HZ3 LYS A 339 -0.787 1.982 -2.919 1.00 99.99 H new HETATM 88 N TPO A 340 -4.326 -1.233 1.091 1.00 99.99 N HETATM 89 CA TPO A 340 -4.821 -1.698 2.406 1.00 99.99 C HETATM 90 CB TPO A 340 -5.331 -3.146 2.243 1.00 99.99 C HETATM 91 CG2 TPO A 340 -6.642 -3.229 1.459 1.00 99.99 C HETATM 92 OG1 TPO A 340 -4.312 -3.952 1.643 1.00 99.99 O HETATM 93 C TPO A 340 -3.704 -1.657 3.471 1.00 99.99 C HETATM 94 O TPO A 340 -2.715 -0.940 3.311 1.00 99.99 O HETATM 0 HG23 TPO A 340 -7.414 -2.662 1.979 1.00 99.99 H new HETATM 0 HG22 TPO A 340 -6.496 -2.814 0.462 1.00 99.99 H new HETATM 0 HG21 TPO A 340 -6.951 -4.271 1.377 1.00 99.99 H new HETATM 0 HB TPO A 340 -5.554 -3.532 3.238 1.00 99.99 H new HETATM 0 HA TPO A 340 -5.623 -1.040 2.741 1.00 99.99 H new ATOM 96 N GLU A 341 -3.939 -2.344 4.600 1.00 99.99 N ATOM 97 CA GLU A 341 -2.899 -2.679 5.589 1.00 99.99 C ATOM 98 C GLU A 341 -1.904 -3.700 5.009 1.00 99.99 C ATOM 99 O GLU A 341 -0.709 -3.543 5.239 1.00 99.99 O ATOM 100 CB GLU A 341 -3.546 -3.175 6.897 1.00 99.99 C ATOM 101 CG GLU A 341 -2.607 -3.791 7.949 1.00 99.99 C ATOM 102 CD GLU A 341 -1.427 -2.909 8.378 1.00 99.99 C ATOM 103 OE1 GLU A 341 -1.686 -1.803 8.900 1.00 99.99 O ATOM 104 OE2 GLU A 341 -0.284 -3.381 8.207 1.00 99.99 O ATOM 0 H GLU A 341 -4.865 -2.686 4.856 1.00 99.99 H new ATOM 0 HA GLU A 341 -2.331 -1.780 5.825 1.00 99.99 H new ATOM 0 HB2 GLU A 341 -4.067 -2.335 7.357 1.00 99.99 H new ATOM 0 HB3 GLU A 341 -4.302 -3.917 6.641 1.00 99.99 H new ATOM 0 HG2 GLU A 341 -3.194 -4.039 8.834 1.00 99.99 H new ATOM 0 HG3 GLU A 341 -2.213 -4.728 7.555 1.00 99.99 H new HETATM 106 N TPO A 342 -2.402 -4.716 4.299 1.00 99.99 N HETATM 107 CA TPO A 342 -1.535 -5.667 3.564 1.00 99.99 C HETATM 108 CB TPO A 342 -2.287 -6.907 3.049 1.00 99.99 C HETATM 109 CG2 TPO A 342 -2.597 -7.874 4.194 1.00 99.99 C HETATM 110 OG1 TPO A 342 -3.461 -6.566 2.309 1.00 99.99 O HETATM 111 C TPO A 342 -0.687 -5.006 2.462 1.00 99.99 C HETATM 112 O TPO A 342 0.300 -5.590 2.018 1.00 99.99 O HETATM 0 HG23 TPO A 342 -1.666 -8.198 4.659 1.00 99.99 H new HETATM 0 HG22 TPO A 342 -3.218 -7.372 4.936 1.00 99.99 H new HETATM 0 HG21 TPO A 342 -3.129 -8.742 3.804 1.00 99.99 H new HETATM 0 HB TPO A 342 -1.624 -7.417 2.350 1.00 99.99 H new HETATM 0 HA TPO A 342 -0.829 -6.025 4.313 1.00 99.99 H new HETATM 0 H TPO A 342 -3.394 -4.919 4.419 1.00 99.99 H new HETATM 114 N SEP A 343 -1.131 -3.833 1.993 1.00 99.99 N HETATM 115 CA SEP A 343 -0.315 -2.927 1.168 1.00 99.99 C HETATM 116 CB SEP A 343 -1.239 -1.887 0.532 1.00 99.99 C HETATM 117 OG SEP A 343 -0.521 -0.971 -0.295 1.00 99.99 O HETATM 118 C SEP A 343 0.798 -2.272 2.004 1.00 99.99 C HETATM 119 O SEP A 343 1.966 -2.388 1.637 1.00 99.99 O HETATM 0 HB3 SEP A 343 -2.000 -2.393 -0.062 1.00 99.99 H new HETATM 0 HB2 SEP A 343 -1.760 -1.337 1.316 1.00 99.99 H new HETATM 0 HA SEP A 343 0.184 -3.489 0.379 1.00 99.99 H new HETATM 0 H SEP A 343 -2.140 -3.695 2.057 1.00 99.99 H new ATOM 121 N GLN A 344 0.431 -1.662 3.138 1.00 99.99 N ATOM 122 CA GLN A 344 1.371 -1.049 4.103 1.00 99.99 C ATOM 123 C GLN A 344 2.493 -2.008 4.551 1.00 99.99 C ATOM 124 O GLN A 344 3.618 -1.555 4.735 1.00 99.99 O ATOM 125 CB GLN A 344 0.621 -0.561 5.351 1.00 99.99 C ATOM 126 CG GLN A 344 -0.350 0.601 5.100 1.00 99.99 C ATOM 127 CD GLN A 344 0.310 1.984 5.161 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.271 2.652 6.194 1.00 99.99 O ATOM 129 NE2 GLN A 344 0.848 2.419 4.025 1.00 99.99 N ATOM 0 H GLN A 344 -0.545 -1.576 3.422 1.00 99.99 H new ATOM 0 HA GLN A 344 1.832 -0.213 3.578 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.064 -1.397 5.774 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.351 -0.252 6.100 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -0.811 0.472 4.121 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -1.151 0.558 5.838 1.00 99.99 H new ATOM 0 HE21 GLN A 344 0.851 1.819 3.200 1.00 99.99 H new ATOM 0 HE22 GLN A 344 1.257 3.352 3.979 1.00 99.99 H new ATOM 133 N VAL A 345 2.168 -3.300 4.666 1.00 99.99 N ATOM 134 CA VAL A 345 3.082 -4.391 5.077 1.00 99.99 C ATOM 135 C VAL A 345 4.298 -4.540 4.141 1.00 99.99 C ATOM 136 O VAL A 345 5.396 -4.803 4.632 1.00 99.99 O ATOM 137 CB VAL A 345 2.287 -5.714 5.212 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.158 -6.952 5.467 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.300 -5.630 6.379 1.00 99.99 C ATOM 0 H VAL A 345 1.225 -3.636 4.469 1.00 99.99 H new ATOM 0 HA VAL A 345 3.498 -4.130 6.050 1.00 99.99 H new ATOM 0 HB VAL A 345 1.789 -5.831 4.250 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.522 -7.834 5.549 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.855 -7.083 4.640 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.716 -6.820 6.394 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.750 -6.568 6.459 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.846 -5.449 7.305 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.600 -4.813 6.205 1.00 99.99 H new ATOM 141 N ALA A 346 4.080 -4.391 2.833 1.00 99.99 N ATOM 142 CA ALA A 346 5.140 -4.574 1.819 1.00 99.99 C ATOM 143 C ALA A 346 6.378 -3.676 2.033 1.00 99.99 C ATOM 144 O ALA A 346 7.479 -4.156 1.760 1.00 99.99 O ATOM 145 CB ALA A 346 4.561 -4.467 0.402 1.00 99.99 C ATOM 0 H ALA A 346 3.172 -4.142 2.441 1.00 99.99 H new ATOM 0 HA ALA A 346 5.522 -5.586 1.948 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.358 -4.605 -0.328 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.802 -5.236 0.260 1.00 99.99 H new ATOM 0 HB3 ALA A 346 4.111 -3.484 0.266 1.00 99.99 H new ATOM 147 N PRO A 347 6.236 -2.415 2.481 1.00 99.99 N ATOM 148 CA PRO A 347 7.373 -1.693 3.087 1.00 99.99 C ATOM 149 C PRO A 347 7.564 -1.887 4.601 1.00 99.99 C ATOM 150 O PRO A 347 8.710 -1.914 5.052 1.00 99.99 O ATOM 151 CB PRO A 347 7.173 -0.224 2.701 1.00 99.99 C ATOM 152 CG PRO A 347 5.659 -0.091 2.560 1.00 99.99 C ATOM 153 CD PRO A 347 5.232 -1.446 1.994 1.00 99.99 C ATOM 0 HA PRO A 347 8.305 -2.106 2.701 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.565 0.448 3.465 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.685 0.019 1.770 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.183 0.111 3.519 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.389 0.726 1.892 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.231 -1.715 2.333 1.00 99.99 H new ATOM 0 HD3 PRO A 347 5.204 -1.425 0.905 1.00 99.99 H new ATOM 154 N ALA A 348 6.469 -2.048 5.359 1.00 99.99 N ATOM 155 CA ALA A 348 6.489 -2.209 6.828 1.00 99.99 C ATOM 156 C ALA A 348 5.141 -2.726 7.356 1.00 99.99 C ATOM 157 O ALA A 348 5.135 -3.890 7.810 1.00 99.99 O ATOM 158 CB ALA A 348 6.861 -0.894 7.531 1.00 99.99 C ATOM 159 OXT ALA A 348 4.156 -1.954 7.349 1.00 99.99 O ATOM 0 H ALA A 348 5.528 -2.071 4.966 1.00 99.99 H new ATOM 0 HA ALA A 348 7.254 -2.951 7.056 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.867 -1.047 8.610 1.00 99.99 H new ATOM 0 HB2 ALA A 348 7.851 -0.574 7.205 1.00 99.99 H new ATOM 0 HB3 ALA A 348 6.130 -0.126 7.277 1.00 99.99 H new TER 161 ALA A 348