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 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+ 164:sc= 0.463 (180deg=-0.282) USER MOD Single : A 344 GLN : amide:sc= -0.0465 X(o=-0.047,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 2.101 4.536 -4.584 1.00 99.99 N ATOM 2 CA ASP A 330 3.521 4.360 -4.968 1.00 99.99 C ATOM 3 C ASP A 330 4.379 3.672 -3.853 1.00 99.99 C ATOM 4 O ASP A 330 5.235 2.867 -4.218 1.00 99.99 O ATOM 5 CB ASP A 330 4.140 5.707 -5.375 1.00 99.99 C ATOM 6 CG ASP A 330 4.163 6.753 -4.254 1.00 99.99 C ATOM 7 OD1 ASP A 330 3.169 7.506 -4.157 1.00 99.99 O ATOM 8 OD2 ASP A 330 5.182 6.790 -3.531 1.00 99.99 O ATOM 0 HA ASP A 330 3.531 3.686 -5.825 1.00 99.99 H new ATOM 0 HB2 ASP A 330 5.160 5.536 -5.718 1.00 99.99 H new ATOM 0 HB3 ASP A 330 3.582 6.109 -6.221 1.00 99.99 H new ATOM 12 N ASP A 331 4.152 3.921 -2.537 1.00 99.99 N ATOM 13 CA ASP A 331 4.988 3.438 -1.381 1.00 99.99 C ATOM 14 C ASP A 331 5.152 1.904 -1.327 1.00 99.99 C ATOM 15 O ASP A 331 6.238 1.410 -1.030 1.00 99.99 O ATOM 16 CB ASP A 331 4.506 4.003 -0.035 1.00 99.99 C ATOM 17 CG ASP A 331 3.057 3.657 0.326 1.00 99.99 C ATOM 18 OD1 ASP A 331 2.858 2.566 0.901 1.00 99.99 O ATOM 19 OD2 ASP A 331 2.188 4.506 0.035 1.00 99.99 O ATOM 0 H ASP A 331 3.357 4.482 -2.230 1.00 99.99 H new ATOM 0 HA ASP A 331 5.985 3.837 -1.568 1.00 99.99 H new ATOM 0 HB2 ASP A 331 5.160 3.632 0.754 1.00 99.99 H new ATOM 0 HB3 ASP A 331 4.612 5.088 -0.054 1.00 99.99 H new ATOM 21 N GLU A 332 4.052 1.194 -1.582 1.00 99.99 N ATOM 22 CA GLU A 332 4.022 -0.242 -1.928 1.00 99.99 C ATOM 23 C GLU A 332 3.683 -0.204 -3.454 1.00 99.99 C ATOM 24 O GLU A 332 2.816 0.566 -3.869 1.00 99.99 O ATOM 25 CB GLU A 332 2.888 -0.881 -1.119 1.00 99.99 C ATOM 26 CG GLU A 332 2.649 -2.370 -1.406 1.00 99.99 C ATOM 27 CD GLU A 332 1.882 -2.671 -2.699 1.00 99.99 C ATOM 28 OE1 GLU A 332 0.975 -1.884 -3.051 1.00 99.99 O ATOM 29 OE2 GLU A 332 2.221 -3.709 -3.306 1.00 99.99 O ATOM 0 H GLU A 332 3.121 1.610 -1.554 1.00 99.99 H new ATOM 0 HA GLU A 332 4.932 -0.805 -1.720 1.00 99.99 H new ATOM 0 HB2 GLU A 332 3.106 -0.761 -0.058 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.966 -0.335 -1.319 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.614 -2.875 -1.449 1.00 99.99 H new ATOM 0 HG3 GLU A 332 2.101 -2.802 -0.569 1.00 99.99 H new ATOM 31 N ALA A 333 4.317 -1.046 -4.289 1.00 99.99 N ATOM 32 CA ALA A 333 4.252 -0.974 -5.780 1.00 99.99 C ATOM 33 C ALA A 333 2.860 -1.208 -6.433 1.00 99.99 C ATOM 34 O ALA A 333 2.449 -0.367 -7.232 1.00 99.99 O ATOM 35 CB ALA A 333 5.274 -1.949 -6.370 1.00 99.99 C ATOM 0 H ALA A 333 4.901 -1.812 -3.953 1.00 99.99 H new ATOM 0 HA ALA A 333 4.481 0.065 -6.019 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.234 -1.904 -7.458 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.274 -1.677 -6.032 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.043 -2.962 -6.040 1.00 99.99 H new HETATM 37 N SEP A 334 2.127 -2.272 -6.059 1.00 99.99 N HETATM 38 CA SEP A 334 0.883 -2.755 -6.728 1.00 99.99 C HETATM 39 CB SEP A 334 0.475 -4.118 -6.152 1.00 99.99 C HETATM 40 OG SEP A 334 1.490 -5.091 -6.412 1.00 99.99 O HETATM 41 C SEP A 334 -0.298 -1.743 -6.711 1.00 99.99 C HETATM 42 O SEP A 334 -0.419 -0.970 -7.661 1.00 99.99 O HETATM 0 HB3 SEP A 334 0.311 -4.032 -5.078 1.00 99.99 H new HETATM 0 HB2 SEP A 334 -0.468 -4.439 -6.594 1.00 99.99 H new HETATM 0 HA SEP A 334 1.126 -2.864 -7.785 1.00 99.99 H new HETATM 0 H SEP A 334 2.569 -2.838 -5.334 1.00 99.99 H new HETATM 44 N TPO A 335 -1.111 -1.707 -5.641 1.00 99.99 N HETATM 45 CA TPO A 335 -2.430 -1.015 -5.578 1.00 99.99 C HETATM 46 CB TPO A 335 -3.270 -1.600 -4.421 1.00 99.99 C HETATM 47 CG2 TPO A 335 -2.651 -1.377 -3.036 1.00 99.99 C HETATM 48 OG1 TPO A 335 -4.602 -1.080 -4.459 1.00 99.99 O HETATM 49 C TPO A 335 -2.406 0.541 -5.570 1.00 99.99 C HETATM 50 O TPO A 335 -1.544 1.152 -4.939 1.00 99.99 O HETATM 0 HG23 TPO A 335 -1.670 -1.850 -2.996 1.00 99.99 H new HETATM 0 HG22 TPO A 335 -2.546 -0.308 -2.852 1.00 99.99 H new HETATM 0 HG21 TPO A 335 -3.296 -1.815 -2.274 1.00 99.99 H new HETATM 0 HB TPO A 335 -3.290 -2.679 -4.576 1.00 99.99 H new HETATM 0 HA TPO A 335 -2.909 -1.226 -6.534 1.00 99.99 H new HETATM 0 H TPO A 335 -0.890 -2.446 -4.973 1.00 99.99 H new HETATM 52 N TPO A 336 -3.343 1.134 -6.331 1.00 99.99 N HETATM 53 CA TPO A 336 -3.728 2.576 -6.346 1.00 99.99 C HETATM 54 CB TPO A 336 -3.189 3.236 -7.635 1.00 99.99 C HETATM 55 CG2 TPO A 336 -3.776 2.662 -8.934 1.00 99.99 C HETATM 56 OG1 TPO A 336 -3.383 4.651 -7.568 1.00 99.99 O HETATM 57 C TPO A 336 -5.291 2.644 -6.178 1.00 99.99 C HETATM 58 O TPO A 336 -5.895 3.657 -6.533 1.00 99.99 O HETATM 0 HG23 TPO A 336 -3.544 1.599 -9.000 1.00 99.99 H new HETATM 0 HG22 TPO A 336 -4.858 2.798 -8.936 1.00 99.99 H new HETATM 0 HG21 TPO A 336 -3.344 3.182 -9.789 1.00 99.99 H new HETATM 0 HB TPO A 336 -2.125 3.004 -7.679 1.00 99.99 H new HETATM 0 HA TPO A 336 -3.286 3.143 -5.526 1.00 99.99 H new ATOM 60 N VAL A 337 -5.937 1.622 -5.565 1.00 99.99 N ATOM 61 CA VAL A 337 -7.421 1.449 -5.417 1.00 99.99 C ATOM 62 C VAL A 337 -7.763 1.536 -3.899 1.00 99.99 C ATOM 63 O VAL A 337 -8.039 2.640 -3.431 1.00 99.99 O ATOM 64 CB VAL A 337 -7.900 0.131 -6.068 1.00 99.99 C ATOM 65 CG1 VAL A 337 -9.428 0.006 -6.030 1.00 99.99 C ATOM 66 CG2 VAL A 337 -7.439 -0.002 -7.525 1.00 99.99 C ATOM 0 H VAL A 337 -5.421 0.854 -5.136 1.00 99.99 H new ATOM 0 HA VAL A 337 -7.954 2.240 -5.944 1.00 99.99 H new ATOM 0 HB VAL A 337 -7.449 -0.668 -5.479 1.00 99.99 H new ATOM 0 HG11 VAL A 337 -9.728 -0.932 -6.496 1.00 99.99 H new ATOM 0 HG12 VAL A 337 -9.769 0.022 -4.995 1.00 99.99 H new ATOM 0 HG13 VAL A 337 -9.875 0.840 -6.572 1.00 99.99 H new ATOM 0 HG21 VAL A 337 -7.801 -0.944 -7.937 1.00 99.99 H new ATOM 0 HG22 VAL A 337 -7.838 0.827 -8.110 1.00 99.99 H new ATOM 0 HG23 VAL A 337 -6.350 0.017 -7.565 1.00 99.99 H new HETATM 68 N SEP A 338 -7.737 0.417 -3.148 1.00 99.99 N HETATM 69 CA SEP A 338 -7.998 0.357 -1.681 1.00 99.99 C HETATM 70 CB SEP A 338 -9.080 -0.687 -1.378 1.00 99.99 C HETATM 71 OG SEP A 338 -10.318 -0.304 -1.985 1.00 99.99 O HETATM 72 C SEP A 338 -6.637 0.011 -1.010 1.00 99.99 C HETATM 73 O SEP A 338 -6.344 -1.153 -0.732 1.00 99.99 O HETATM 0 HB3 SEP A 338 -8.769 -1.663 -1.752 1.00 99.99 H new HETATM 0 HB2 SEP A 338 -9.210 -0.785 -0.300 1.00 99.99 H new HETATM 0 HA SEP A 338 -8.375 1.303 -1.292 1.00 99.99 H new ATOM 75 N LYS A 339 -5.774 1.034 -0.856 1.00 99.99 N ATOM 76 CA LYS A 339 -4.393 0.947 -0.303 1.00 99.99 C ATOM 77 C LYS A 339 -4.496 0.956 1.248 1.00 99.99 C ATOM 78 O LYS A 339 -4.551 2.021 1.865 1.00 99.99 O ATOM 79 CB LYS A 339 -3.609 2.134 -0.875 1.00 99.99 C ATOM 80 CG LYS A 339 -2.099 1.952 -0.731 1.00 99.99 C ATOM 81 CD LYS A 339 -1.350 3.000 -1.557 1.00 99.99 C ATOM 82 CE LYS A 339 0.147 2.691 -1.642 1.00 99.99 C ATOM 83 NZ LYS A 339 0.408 1.445 -2.375 1.00 99.99 N ATOM 0 H LYS A 339 -6.023 1.987 -1.122 1.00 99.99 H new ATOM 0 HA LYS A 339 -3.868 0.033 -0.580 1.00 99.99 H new ATOM 0 HB2 LYS A 339 -3.859 2.259 -1.929 1.00 99.99 H new ATOM 0 HB3 LYS A 339 -3.913 3.048 -0.365 1.00 99.99 H new ATOM 0 HG2 LYS A 339 -1.815 2.037 0.318 1.00 99.99 H new ATOM 0 HG3 LYS A 339 -1.815 0.952 -1.058 1.00 99.99 H new ATOM 0 HD2 LYS A 339 -1.771 3.040 -2.562 1.00 99.99 H new ATOM 0 HD3 LYS A 339 -1.494 3.985 -1.112 1.00 99.99 H new ATOM 0 HE2 LYS A 339 0.661 3.517 -2.135 1.00 99.99 H new ATOM 0 HE3 LYS A 339 0.560 2.614 -0.636 1.00 99.99 H new ATOM 0 HZ1 LYS A 339 1.411 1.406 -2.647 1.00 99.99 H new ATOM 0 HZ2 LYS A 339 0.182 0.631 -1.768 1.00 99.99 H new ATOM 0 HZ3 LYS A 339 -0.184 1.415 -3.230 1.00 99.99 H new HETATM 88 N TPO A 340 -4.592 -0.241 1.852 1.00 99.99 N HETATM 89 CA TPO A 340 -4.829 -0.465 3.309 1.00 99.99 C HETATM 90 CB TPO A 340 -6.167 -1.206 3.512 1.00 99.99 C HETATM 91 CG2 TPO A 340 -7.368 -0.305 3.213 1.00 99.99 C HETATM 92 OG1 TPO A 340 -6.206 -2.409 2.734 1.00 99.99 O HETATM 93 C TPO A 340 -3.632 -1.233 3.960 1.00 99.99 C HETATM 94 O TPO A 340 -2.505 -1.042 3.505 1.00 99.99 O HETATM 0 HG23 TPO A 340 -7.351 0.557 3.879 1.00 99.99 H new HETATM 0 HG22 TPO A 340 -7.319 0.035 2.178 1.00 99.99 H new HETATM 0 HG21 TPO A 340 -8.290 -0.865 3.368 1.00 99.99 H new HETATM 0 HB TPO A 340 -6.234 -1.483 4.564 1.00 99.99 H new HETATM 0 HA TPO A 340 -4.896 0.500 3.812 1.00 99.99 H new ATOM 96 N GLU A 341 -3.849 -2.086 4.986 1.00 99.99 N ATOM 97 CA GLU A 341 -2.804 -2.791 5.790 1.00 99.99 C ATOM 98 C GLU A 341 -1.927 -3.770 4.962 1.00 99.99 C ATOM 99 O GLU A 341 -0.713 -3.609 5.030 1.00 99.99 O ATOM 100 CB GLU A 341 -3.455 -3.490 6.992 1.00 99.99 C ATOM 101 CG GLU A 341 -2.442 -4.087 7.981 1.00 99.99 C ATOM 102 CD GLU A 341 -1.490 -3.034 8.561 1.00 99.99 C ATOM 103 OE1 GLU A 341 -1.856 -2.454 9.606 1.00 99.99 O ATOM 104 OE2 GLU A 341 -0.418 -2.835 7.949 1.00 99.99 O ATOM 0 H GLU A 341 -4.793 -2.317 5.296 1.00 99.99 H new ATOM 0 HA GLU A 341 -2.111 -2.029 6.147 1.00 99.99 H new ATOM 0 HB2 GLU A 341 -4.086 -2.775 7.519 1.00 99.99 H new ATOM 0 HB3 GLU A 341 -4.108 -4.284 6.630 1.00 99.99 H new ATOM 0 HG2 GLU A 341 -2.979 -4.573 8.795 1.00 99.99 H new ATOM 0 HG3 GLU A 341 -1.860 -4.859 7.477 1.00 99.99 H new HETATM 106 N TPO A 342 -2.490 -4.733 4.203 1.00 99.99 N HETATM 107 CA TPO A 342 -1.735 -5.713 3.354 1.00 99.99 C HETATM 108 CB TPO A 342 -2.686 -6.624 2.560 1.00 99.99 C HETATM 109 CG2 TPO A 342 -3.370 -7.645 3.472 1.00 99.99 C HETATM 110 OG1 TPO A 342 -3.642 -5.855 1.823 1.00 99.99 O HETATM 111 C TPO A 342 -0.779 -4.954 2.391 1.00 99.99 C HETATM 112 O TPO A 342 0.355 -5.397 2.206 1.00 99.99 O HETATM 0 HG23 TPO A 342 -2.615 -8.267 3.952 1.00 99.99 H new HETATM 0 HG22 TPO A 342 -3.948 -7.122 4.234 1.00 99.99 H new HETATM 0 HG21 TPO A 342 -4.035 -8.273 2.880 1.00 99.99 H new HETATM 0 HB TPO A 342 -2.087 -7.182 1.840 1.00 99.99 H new HETATM 0 HA TPO A 342 -1.147 -6.350 4.015 1.00 99.99 H new HETATM 0 H TPO A 342 -3.510 -4.734 4.199 1.00 99.99 H new HETATM 114 N SEP A 343 -1.207 -3.788 1.871 1.00 99.99 N HETATM 115 CA SEP A 343 -0.394 -2.851 1.049 1.00 99.99 C HETATM 116 CB SEP A 343 -1.293 -1.742 0.502 1.00 99.99 C HETATM 117 OG SEP A 343 -0.537 -0.901 -0.372 1.00 99.99 O HETATM 118 C SEP A 343 0.748 -2.252 1.941 1.00 99.99 C HETATM 119 O SEP A 343 1.910 -2.509 1.634 1.00 99.99 O HETATM 0 HB3 SEP A 343 -2.137 -2.175 -0.034 1.00 99.99 H new HETATM 0 HB2 SEP A 343 -1.704 -1.155 1.323 1.00 99.99 H new HETATM 0 HA SEP A 343 0.054 -3.378 0.207 1.00 99.99 H new HETATM 0 H SEP A 343 -2.207 -3.626 1.990 1.00 99.99 H new ATOM 121 N GLN A 344 0.447 -1.567 3.070 1.00 99.99 N ATOM 122 CA GLN A 344 1.399 -0.927 4.043 1.00 99.99 C ATOM 123 C GLN A 344 2.450 -1.946 4.603 1.00 99.99 C ATOM 124 O GLN A 344 3.531 -1.493 4.969 1.00 99.99 O ATOM 125 CB GLN A 344 0.629 -0.322 5.227 1.00 99.99 C ATOM 126 CG GLN A 344 -0.286 0.851 4.852 1.00 99.99 C ATOM 127 CD GLN A 344 0.477 2.047 4.274 1.00 99.99 C ATOM 128 OE1 GLN A 344 1.057 2.843 5.008 1.00 99.99 O ATOM 129 NE2 GLN A 344 0.460 2.138 2.947 1.00 99.99 N ATOM 0 H GLN A 344 -0.523 -1.431 3.354 1.00 99.99 H new ATOM 0 HA GLN A 344 1.928 -0.148 3.494 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.027 -1.103 5.691 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.345 0.016 5.976 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -1.023 0.511 4.124 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -0.837 1.172 5.736 1.00 99.99 H new ATOM 0 HE21 GLN A 344 -0.041 1.443 2.395 1.00 99.99 H new ATOM 0 HE22 GLN A 344 0.948 2.903 2.482 1.00 99.99 H new ATOM 133 N VAL A 345 2.170 -3.271 4.689 1.00 99.99 N ATOM 134 CA VAL A 345 3.058 -4.371 5.210 1.00 99.99 C ATOM 135 C VAL A 345 4.298 -4.574 4.293 1.00 99.99 C ATOM 136 O VAL A 345 5.388 -4.770 4.830 1.00 99.99 O ATOM 137 CB VAL A 345 2.240 -5.667 5.416 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.096 -6.891 5.768 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.242 -5.486 6.564 1.00 99.99 C ATOM 0 H VAL A 345 1.268 -3.634 4.381 1.00 99.99 H new ATOM 0 HA VAL A 345 3.449 -4.081 6.185 1.00 99.99 H new ATOM 0 HB VAL A 345 1.748 -5.846 4.460 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.452 -7.761 5.897 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.806 -7.082 4.964 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.639 -6.701 6.694 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.672 -6.405 6.699 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.782 -5.255 7.482 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.561 -4.668 6.328 1.00 99.99 H new ATOM 141 N ALA A 346 4.157 -4.498 2.957 1.00 99.99 N ATOM 142 CA ALA A 346 5.264 -4.729 1.986 1.00 99.99 C ATOM 143 C ALA A 346 6.471 -3.767 2.192 1.00 99.99 C ATOM 144 O ALA A 346 7.591 -4.270 2.103 1.00 99.99 O ATOM 145 CB ALA A 346 4.746 -4.736 0.544 1.00 99.99 C ATOM 0 H ALA A 346 3.269 -4.273 2.509 1.00 99.99 H new ATOM 0 HA ALA A 346 5.660 -5.724 2.190 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.577 -4.907 -0.140 1.00 99.99 H new ATOM 0 HB2 ALA A 346 4.010 -5.531 0.426 1.00 99.99 H new ATOM 0 HB3 ALA A 346 4.282 -3.775 0.319 1.00 99.99 H new ATOM 147 N PRO A 347 6.317 -2.452 2.473 1.00 99.99 N ATOM 148 CA PRO A 347 7.428 -1.598 2.974 1.00 99.99 C ATOM 149 C PRO A 347 7.563 -1.690 4.535 1.00 99.99 C ATOM 150 O PRO A 347 8.698 -1.713 5.008 1.00 99.99 O ATOM 151 CB PRO A 347 7.074 -0.184 2.502 1.00 99.99 C ATOM 152 CG PRO A 347 5.546 -0.181 2.475 1.00 99.99 C ATOM 153 CD PRO A 347 5.194 -1.601 2.024 1.00 99.99 C ATOM 0 HA PRO A 347 8.399 -1.914 2.593 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.464 0.574 3.182 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.492 0.026 1.517 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.128 0.044 3.456 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.158 0.567 1.784 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.253 -1.930 2.464 1.00 99.99 H new ATOM 0 HD3 PRO A 347 5.074 -1.650 0.942 1.00 99.99 H new ATOM 154 N ALA A 348 6.460 -1.765 5.321 1.00 99.99 N ATOM 155 CA ALA A 348 6.416 -1.837 6.820 1.00 99.99 C ATOM 156 C ALA A 348 5.469 -2.945 7.304 1.00 99.99 C ATOM 157 O ALA A 348 5.990 -4.064 7.501 1.00 99.99 O ATOM 158 CB ALA A 348 6.050 -0.459 7.384 1.00 99.99 C ATOM 159 OXT ALA A 348 4.255 -2.681 7.460 1.00 99.99 O ATOM 0 H ALA A 348 5.525 -1.778 4.915 1.00 99.99 H new ATOM 0 HA ALA A 348 7.403 -2.106 7.197 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.017 -0.508 8.472 1.00 99.99 H new ATOM 0 HB2 ALA A 348 6.799 0.271 7.076 1.00 99.99 H new ATOM 0 HB3 ALA A 348 5.073 -0.158 7.005 1.00 99.99 H new TER 161 ALA A 348