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+ -158:sc= -3.44! (180deg=-4.85!) USER MOD Single : A 344 GLN : amide:sc= 1.21 K(o=1.2,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.093 7.803 -1.640 1.00 99.99 N ATOM 2 CA ASP A 330 2.331 7.243 -2.238 1.00 99.99 C ATOM 3 C ASP A 330 3.104 6.173 -1.424 1.00 99.99 C ATOM 4 O ASP A 330 4.091 5.622 -1.907 1.00 99.99 O ATOM 5 CB ASP A 330 3.265 8.391 -2.652 1.00 99.99 C ATOM 6 CG ASP A 330 3.908 9.167 -1.495 1.00 99.99 C ATOM 7 OD1 ASP A 330 3.315 9.196 -0.393 1.00 99.99 O ATOM 8 OD2 ASP A 330 4.990 9.739 -1.748 1.00 99.99 O ATOM 0 HA ASP A 330 1.975 6.676 -3.098 1.00 99.99 H new ATOM 0 HB2 ASP A 330 4.058 7.983 -3.279 1.00 99.99 H new ATOM 0 HB3 ASP A 330 2.701 9.092 -3.268 1.00 99.99 H new ATOM 12 N ASP A 331 2.573 5.822 -0.251 1.00 99.99 N ATOM 13 CA ASP A 331 3.176 4.850 0.694 1.00 99.99 C ATOM 14 C ASP A 331 3.607 3.481 0.129 1.00 99.99 C ATOM 15 O ASP A 331 4.654 2.966 0.513 1.00 99.99 O ATOM 16 CB ASP A 331 2.269 4.632 1.919 1.00 99.99 C ATOM 17 CG ASP A 331 0.811 4.334 1.554 1.00 99.99 C ATOM 18 OD1 ASP A 331 0.522 3.171 1.190 1.00 99.99 O ATOM 19 OD2 ASP A 331 0.063 5.328 1.423 1.00 99.99 O ATOM 0 H ASP A 331 1.691 6.209 0.086 1.00 99.99 H new ATOM 0 HA ASP A 331 4.112 5.339 0.965 1.00 99.99 H new ATOM 0 HB2 ASP A 331 2.663 3.806 2.511 1.00 99.99 H new ATOM 0 HB3 ASP A 331 2.303 5.521 2.549 1.00 99.99 H new ATOM 21 N GLU A 332 2.838 2.937 -0.812 1.00 99.99 N ATOM 22 CA GLU A 332 3.094 1.588 -1.346 1.00 99.99 C ATOM 23 C GLU A 332 3.461 1.650 -2.839 1.00 99.99 C ATOM 24 O GLU A 332 2.614 1.496 -3.720 1.00 99.99 O ATOM 25 CB GLU A 332 1.860 0.717 -1.074 1.00 99.99 C ATOM 26 CG GLU A 332 2.191 -0.776 -0.978 1.00 99.99 C ATOM 27 CD GLU A 332 2.741 -1.376 -2.272 1.00 99.99 C ATOM 28 OE1 GLU A 332 1.917 -1.802 -3.107 1.00 99.99 O ATOM 29 OE2 GLU A 332 3.985 -1.351 -2.418 1.00 99.99 O ATOM 0 H GLU A 332 2.031 3.404 -1.225 1.00 99.99 H new ATOM 0 HA GLU A 332 3.952 1.137 -0.846 1.00 99.99 H new ATOM 0 HB2 GLU A 332 1.392 1.040 -0.144 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.131 0.872 -1.869 1.00 99.99 H new ATOM 0 HG2 GLU A 332 2.920 -0.925 -0.182 1.00 99.99 H new ATOM 0 HG3 GLU A 332 1.291 -1.319 -0.692 1.00 99.99 H new ATOM 31 N ALA A 333 4.770 1.675 -3.070 1.00 99.99 N ATOM 32 CA ALA A 333 5.384 1.817 -4.408 1.00 99.99 C ATOM 33 C ALA A 333 4.850 0.877 -5.507 1.00 99.99 C ATOM 34 O ALA A 333 4.525 1.344 -6.597 1.00 99.99 O ATOM 35 CB ALA A 333 6.902 1.657 -4.278 1.00 99.99 C ATOM 0 H ALA A 333 5.459 1.596 -2.322 1.00 99.99 H new ATOM 0 HA ALA A 333 5.102 2.813 -4.748 1.00 99.99 H new ATOM 0 HB1 ALA A 333 7.364 1.760 -5.260 1.00 99.99 H new ATOM 0 HB2 ALA A 333 7.293 2.425 -3.610 1.00 99.99 H new ATOM 0 HB3 ALA A 333 7.131 0.672 -3.871 1.00 99.99 H new HETATM 37 N SEP A 334 4.631 -0.395 -5.164 1.00 99.99 N HETATM 38 CA SEP A 334 4.112 -1.432 -6.085 1.00 99.99 C HETATM 39 CB SEP A 334 4.049 -2.797 -5.392 1.00 99.99 C HETATM 40 OG SEP A 334 5.309 -3.099 -4.787 1.00 99.99 O HETATM 41 C SEP A 334 2.732 -1.137 -6.701 1.00 99.99 C HETATM 42 O SEP A 334 2.417 -1.651 -7.773 1.00 99.99 O HETATM 0 HB3 SEP A 334 3.265 -2.793 -4.635 1.00 99.99 H new HETATM 0 HB2 SEP A 334 3.790 -3.570 -6.116 1.00 99.99 H new HETATM 0 HA SEP A 334 4.828 -1.433 -6.907 1.00 99.99 H new HETATM 0 H SEP A 334 4.889 -0.644 -4.209 1.00 99.99 H new HETATM 44 N TPO A 335 1.898 -0.373 -5.988 1.00 99.99 N HETATM 45 CA TPO A 335 0.560 0.039 -6.468 1.00 99.99 C HETATM 46 CB TPO A 335 -0.431 -1.133 -6.643 1.00 99.99 C HETATM 47 CG2 TPO A 335 -0.683 -1.946 -5.367 1.00 99.99 C HETATM 48 OG1 TPO A 335 -1.659 -0.653 -7.214 1.00 99.99 O HETATM 49 C TPO A 335 -0.075 1.150 -5.622 1.00 99.99 C HETATM 50 O TPO A 335 -0.174 1.071 -4.398 1.00 99.99 O HETATM 0 HG23 TPO A 335 0.256 -2.374 -5.017 1.00 99.99 H new HETATM 0 HG22 TPO A 335 -1.095 -1.295 -4.596 1.00 99.99 H new HETATM 0 HG21 TPO A 335 -1.390 -2.748 -5.580 1.00 99.99 H new HETATM 0 HB TPO A 335 0.041 -1.837 -7.328 1.00 99.99 H new HETATM 0 HA TPO A 335 0.757 0.446 -7.460 1.00 99.99 H new HETATM 52 N TPO A 336 -0.402 2.219 -6.339 1.00 99.99 N HETATM 53 CA TPO A 336 -1.239 3.327 -5.826 1.00 99.99 C HETATM 54 CB TPO A 336 -1.140 4.570 -6.734 1.00 99.99 C HETATM 55 CG2 TPO A 336 -1.655 4.360 -8.164 1.00 99.99 C HETATM 56 OG1 TPO A 336 -1.806 5.667 -6.107 1.00 99.99 O HETATM 57 C TPO A 336 -2.703 2.916 -5.558 1.00 99.99 C HETATM 58 O TPO A 336 -3.286 3.309 -4.552 1.00 99.99 O HETATM 0 HG23 TPO A 336 -1.078 3.571 -8.646 1.00 99.99 H new HETATM 0 HG22 TPO A 336 -2.707 4.075 -8.134 1.00 99.99 H new HETATM 0 HG21 TPO A 336 -1.546 5.286 -8.729 1.00 99.99 H new HETATM 0 HB TPO A 336 -0.078 4.784 -6.851 1.00 99.99 H new HETATM 0 HA TPO A 336 -0.831 3.594 -4.851 1.00 99.99 H new HETATM 0 H TPO A 336 0.142 2.344 -7.193 1.00 99.99 H new ATOM 60 N VAL A 337 -3.178 1.953 -6.349 1.00 99.99 N ATOM 61 CA VAL A 337 -4.587 1.499 -6.353 1.00 99.99 C ATOM 62 C VAL A 337 -4.887 0.744 -5.044 1.00 99.99 C ATOM 63 O VAL A 337 -5.624 1.229 -4.184 1.00 99.99 O ATOM 64 CB VAL A 337 -4.895 0.650 -7.609 1.00 99.99 C ATOM 65 CG1 VAL A 337 -6.370 0.232 -7.675 1.00 99.99 C ATOM 66 CG2 VAL A 337 -4.546 1.387 -8.907 1.00 99.99 C ATOM 0 H VAL A 337 -2.593 1.453 -7.019 1.00 99.99 H new ATOM 0 HA VAL A 337 -5.247 2.365 -6.401 1.00 99.99 H new ATOM 0 HB VAL A 337 -4.269 -0.237 -7.518 1.00 99.99 H new ATOM 0 HG11 VAL A 337 -6.540 -0.362 -8.573 1.00 99.99 H new ATOM 0 HG12 VAL A 337 -6.620 -0.361 -6.795 1.00 99.99 H new ATOM 0 HG13 VAL A 337 -6.999 1.122 -7.704 1.00 99.99 H new ATOM 0 HG21 VAL A 337 -4.780 0.751 -9.761 1.00 99.99 H new ATOM 0 HG22 VAL A 337 -5.127 2.307 -8.970 1.00 99.99 H new ATOM 0 HG23 VAL A 337 -3.483 1.628 -8.914 1.00 99.99 H new HETATM 68 N SEP A 338 -4.325 -0.458 -4.929 1.00 99.99 N HETATM 69 CA SEP A 338 -4.469 -1.296 -3.724 1.00 99.99 C HETATM 70 CB SEP A 338 -4.179 -2.770 -4.044 1.00 99.99 C HETATM 71 OG SEP A 338 -5.014 -3.221 -5.113 1.00 99.99 O HETATM 72 C SEP A 338 -3.556 -0.795 -2.597 1.00 99.99 C HETATM 73 O SEP A 338 -2.420 -1.246 -2.434 1.00 99.99 O HETATM 0 HB3 SEP A 338 -3.131 -2.890 -4.317 1.00 99.99 H new HETATM 0 HB2 SEP A 338 -4.349 -3.382 -3.158 1.00 99.99 H new HETATM 0 HA SEP A 338 -5.502 -1.220 -3.383 1.00 99.99 H new HETATM 0 H SEP A 338 -4.064 -0.884 -5.818 1.00 99.99 H new ATOM 75 N LYS A 339 -4.053 0.219 -1.895 1.00 99.99 N ATOM 76 CA LYS A 339 -3.417 0.756 -0.676 1.00 99.99 C ATOM 77 C LYS A 339 -4.263 0.513 0.584 1.00 99.99 C ATOM 78 O LYS A 339 -5.199 1.245 0.902 1.00 99.99 O ATOM 79 CB LYS A 339 -3.083 2.243 -0.843 1.00 99.99 C ATOM 80 CG LYS A 339 -1.724 2.464 -1.512 1.00 99.99 C ATOM 81 CD LYS A 339 -1.438 3.965 -1.624 1.00 99.99 C ATOM 82 CE LYS A 339 0.031 4.278 -1.931 1.00 99.99 C ATOM 83 NZ LYS A 339 0.464 3.815 -3.255 1.00 99.99 N ATOM 0 H LYS A 339 -4.915 0.701 -2.150 1.00 99.99 H new ATOM 0 HA LYS A 339 -2.485 0.209 -0.536 1.00 99.99 H new ATOM 0 HB2 LYS A 339 -3.860 2.723 -1.438 1.00 99.99 H new ATOM 0 HB3 LYS A 339 -3.087 2.725 0.134 1.00 99.99 H new ATOM 0 HG2 LYS A 339 -0.940 1.977 -0.932 1.00 99.99 H new ATOM 0 HG3 LYS A 339 -1.718 2.008 -2.502 1.00 99.99 H new ATOM 0 HD2 LYS A 339 -2.065 4.390 -2.408 1.00 99.99 H new ATOM 0 HD3 LYS A 339 -1.719 4.453 -0.691 1.00 99.99 H new ATOM 0 HE2 LYS A 339 0.187 5.355 -1.862 1.00 99.99 H new ATOM 0 HE3 LYS A 339 0.660 3.816 -1.170 1.00 99.99 H new ATOM 0 HZ1 LYS A 339 1.499 3.710 -3.265 1.00 99.99 H new ATOM 0 HZ2 LYS A 339 0.021 2.898 -3.464 1.00 99.99 H new ATOM 0 HZ3 LYS A 339 0.180 4.509 -3.976 1.00 99.99 H new HETATM 88 N TPO A 340 -4.008 -0.647 1.178 1.00 99.99 N HETATM 89 CA TPO A 340 -4.627 -1.098 2.448 1.00 99.99 C HETATM 90 CB TPO A 340 -5.485 -2.354 2.211 1.00 99.99 C HETATM 91 CG2 TPO A 340 -6.669 -2.109 1.272 1.00 99.99 C HETATM 92 OG1 TPO A 340 -4.645 -3.418 1.753 1.00 99.99 O HETATM 93 C TPO A 340 -3.534 -1.427 3.485 1.00 99.99 C HETATM 94 O TPO A 340 -2.346 -1.206 3.236 1.00 99.99 O HETATM 0 HG23 TPO A 340 -7.318 -1.343 1.697 1.00 99.99 H new HETATM 0 HG22 TPO A 340 -6.301 -1.775 0.302 1.00 99.99 H new HETATM 0 HG21 TPO A 340 -7.232 -3.034 1.148 1.00 99.99 H new HETATM 0 HB TPO A 340 -5.937 -2.637 3.161 1.00 99.99 H new HETATM 0 HA TPO A 340 -5.259 -0.293 2.823 1.00 99.99 H new ATOM 96 N GLU A 341 -3.923 -2.042 4.603 1.00 99.99 N ATOM 97 CA GLU A 341 -2.963 -2.546 5.607 1.00 99.99 C ATOM 98 C GLU A 341 -1.994 -3.607 5.049 1.00 99.99 C ATOM 99 O GLU A 341 -0.791 -3.475 5.256 1.00 99.99 O ATOM 100 CB GLU A 341 -3.700 -3.053 6.857 1.00 99.99 C ATOM 101 CG GLU A 341 -2.758 -3.493 7.993 1.00 99.99 C ATOM 102 CD GLU A 341 -1.735 -2.431 8.420 1.00 99.99 C ATOM 103 OE1 GLU A 341 -2.131 -1.247 8.520 1.00 99.99 O ATOM 104 OE2 GLU A 341 -0.561 -2.824 8.586 1.00 99.99 O ATOM 0 H GLU A 341 -4.900 -2.207 4.844 1.00 99.99 H new ATOM 0 HA GLU A 341 -2.338 -1.700 5.892 1.00 99.99 H new ATOM 0 HB2 GLU A 341 -4.357 -2.265 7.226 1.00 99.99 H new ATOM 0 HB3 GLU A 341 -4.336 -3.893 6.578 1.00 99.99 H new ATOM 0 HG2 GLU A 341 -3.359 -3.769 8.859 1.00 99.99 H new ATOM 0 HG3 GLU A 341 -2.223 -4.389 7.678 1.00 99.99 H new HETATM 106 N TPO A 342 -2.495 -4.530 4.225 1.00 99.99 N HETATM 107 CA TPO A 342 -1.642 -5.561 3.584 1.00 99.99 C HETATM 108 CB TPO A 342 -2.441 -6.634 2.831 1.00 99.99 C HETATM 109 CG2 TPO A 342 -3.171 -7.568 3.801 1.00 99.99 C HETATM 110 OG1 TPO A 342 -3.350 -6.037 1.900 1.00 99.99 O HETATM 111 C TPO A 342 -0.607 -4.936 2.636 1.00 99.99 C HETATM 112 O TPO A 342 0.558 -5.327 2.635 1.00 99.99 O HETATM 0 HG23 TPO A 342 -2.444 -8.065 4.444 1.00 99.99 H new HETATM 0 HG22 TPO A 342 -3.861 -6.989 4.414 1.00 99.99 H new HETATM 0 HG21 TPO A 342 -3.727 -8.316 3.236 1.00 99.99 H new HETATM 0 HB TPO A 342 -1.734 -7.240 2.264 1.00 99.99 H new HETATM 0 HA TPO A 342 -1.127 -6.053 4.409 1.00 99.99 H new HETATM 0 H TPO A 342 -3.510 -4.582 4.139 1.00 99.99 H new HETATM 114 N SEP A 343 -1.037 -3.886 1.940 1.00 99.99 N HETATM 115 CA SEP A 343 -0.151 -3.012 1.142 1.00 99.99 C HETATM 116 CB SEP A 343 -0.943 -1.867 0.511 1.00 99.99 C HETATM 117 OG SEP A 343 -2.119 -2.364 -0.131 1.00 99.99 O HETATM 118 C SEP A 343 0.971 -2.398 1.993 1.00 99.99 C HETATM 119 O SEP A 343 2.136 -2.582 1.656 1.00 99.99 O HETATM 0 HB3 SEP A 343 -1.219 -1.143 1.277 1.00 99.99 H new HETATM 0 HB2 SEP A 343 -0.320 -1.343 -0.214 1.00 99.99 H new HETATM 0 HA SEP A 343 0.288 -3.644 0.370 1.00 99.99 H new HETATM 0 H SEP A 343 -2.033 -3.678 2.006 1.00 99.99 H new ATOM 121 N GLN A 344 0.619 -1.846 3.158 1.00 99.99 N ATOM 122 CA GLN A 344 1.582 -1.224 4.101 1.00 99.99 C ATOM 123 C GLN A 344 2.645 -2.209 4.619 1.00 99.99 C ATOM 124 O GLN A 344 3.795 -1.829 4.843 1.00 99.99 O ATOM 125 CB GLN A 344 0.896 -0.582 5.319 1.00 99.99 C ATOM 126 CG GLN A 344 -0.258 0.391 5.034 1.00 99.99 C ATOM 127 CD GLN A 344 -0.005 1.365 3.878 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.721 2.344 3.959 1.00 99.99 O ATOM 129 NE2 GLN A 344 -0.656 1.105 2.768 1.00 99.99 N ATOM 0 H GLN A 344 -0.347 -1.813 3.485 1.00 99.99 H new ATOM 0 HA GLN A 344 2.069 -0.451 3.507 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.516 -1.382 5.955 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.654 -0.050 5.894 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -1.156 -0.186 4.814 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -0.462 0.966 5.937 1.00 99.99 H new ATOM 0 HE21 GLN A 344 -1.260 0.285 2.711 1.00 99.99 H new ATOM 0 HE22 GLN A 344 -0.558 1.723 1.963 1.00 99.99 H new ATOM 133 N VAL A 345 2.243 -3.475 4.744 1.00 99.99 N ATOM 134 CA VAL A 345 3.132 -4.603 5.100 1.00 99.99 C ATOM 135 C VAL A 345 4.331 -4.726 4.133 1.00 99.99 C ATOM 136 O VAL A 345 5.462 -4.872 4.592 1.00 99.99 O ATOM 137 CB VAL A 345 2.327 -5.918 5.215 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.201 -7.129 5.567 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.237 -5.808 6.289 1.00 99.99 C ATOM 0 H VAL A 345 1.274 -3.759 4.600 1.00 99.99 H new ATOM 0 HA VAL A 345 3.560 -4.395 6.081 1.00 99.99 H new ATOM 0 HB VAL A 345 1.889 -6.071 4.229 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.578 -8.021 5.633 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.956 -7.270 4.793 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.692 -6.957 6.525 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.687 -6.748 6.347 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.697 -5.596 7.254 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.551 -5.002 6.030 1.00 99.99 H new ATOM 141 N ALA A 346 4.102 -4.478 2.842 1.00 99.99 N ATOM 142 CA ALA A 346 5.156 -4.558 1.807 1.00 99.99 C ATOM 143 C ALA A 346 6.315 -3.547 1.982 1.00 99.99 C ATOM 144 O ALA A 346 7.432 -3.875 1.581 1.00 99.99 O ATOM 145 CB ALA A 346 4.539 -4.520 0.401 1.00 99.99 C ATOM 0 H ALA A 346 3.186 -4.216 2.477 1.00 99.99 H new ATOM 0 HA ALA A 346 5.639 -5.526 1.943 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.331 -4.580 -0.346 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.860 -5.364 0.279 1.00 99.99 H new ATOM 0 HB3 ALA A 346 3.987 -3.589 0.271 1.00 99.99 H new ATOM 147 N PRO A 347 6.054 -2.304 2.434 1.00 99.99 N ATOM 148 CA PRO A 347 7.101 -1.476 3.066 1.00 99.99 C ATOM 149 C PRO A 347 7.535 -2.024 4.437 1.00 99.99 C ATOM 150 O PRO A 347 8.715 -2.297 4.635 1.00 99.99 O ATOM 151 CB PRO A 347 6.495 -0.074 3.181 1.00 99.99 C ATOM 152 CG PRO A 347 5.575 -0.009 1.968 1.00 99.99 C ATOM 153 CD PRO A 347 4.993 -1.423 1.910 1.00 99.99 C ATOM 0 HA PRO A 347 8.013 -1.474 2.469 1.00 99.99 H new ATOM 0 HB2 PRO A 347 5.946 0.055 4.114 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.260 0.702 3.152 1.00 99.99 H new ATOM 0 HG2 PRO A 347 4.797 0.744 2.090 1.00 99.99 H new ATOM 0 HG3 PRO A 347 6.121 0.242 1.059 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.086 -1.500 2.510 1.00 99.99 H new ATOM 0 HD3 PRO A 347 4.724 -1.696 0.890 1.00 99.99 H new ATOM 154 N ALA A 348 6.594 -2.104 5.382 1.00 99.99 N ATOM 155 CA ALA A 348 6.867 -2.591 6.755 1.00 99.99 C ATOM 156 C ALA A 348 5.838 -3.600 7.300 1.00 99.99 C ATOM 157 O ALA A 348 6.280 -4.667 7.779 1.00 99.99 O ATOM 158 CB ALA A 348 6.987 -1.394 7.707 1.00 99.99 C ATOM 159 OXT ALA A 348 4.637 -3.240 7.327 1.00 99.99 O ATOM 0 H ALA A 348 5.622 -1.836 5.227 1.00 99.99 H new ATOM 0 HA ALA A 348 7.806 -3.142 6.697 1.00 99.99 H new ATOM 0 HB1 ALA A 348 7.188 -1.751 8.717 1.00 99.99 H new ATOM 0 HB2 ALA A 348 7.804 -0.750 7.381 1.00 99.99 H new ATOM 0 HB3 ALA A 348 6.055 -0.829 7.701 1.00 99.99 H new TER 161 ALA A 348