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+ -175:sc= -1.99! (180deg=-2.05!) USER MOD Single : A 344 GLN : amide:sc= -0.0367 K(o=-0.037,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 0.606 8.557 1.413 1.00 99.99 N ATOM 2 CA ASP A 330 1.934 8.800 0.798 1.00 99.99 C ATOM 3 C ASP A 330 3.128 7.974 1.342 1.00 99.99 C ATOM 4 O ASP A 330 4.004 7.576 0.578 1.00 99.99 O ATOM 5 CB ASP A 330 2.257 10.303 0.811 1.00 99.99 C ATOM 6 CG ASP A 330 2.512 10.918 2.194 1.00 99.99 C ATOM 7 OD1 ASP A 330 1.982 10.379 3.196 1.00 99.99 O ATOM 8 OD2 ASP A 330 3.277 11.903 2.229 1.00 99.99 O ATOM 0 HA ASP A 330 1.822 8.430 -0.221 1.00 99.99 H new ATOM 0 HB2 ASP A 330 3.137 10.472 0.191 1.00 99.99 H new ATOM 0 HB3 ASP A 330 1.430 10.837 0.343 1.00 99.99 H new ATOM 12 N ASP A 331 3.113 7.691 2.648 1.00 99.99 N ATOM 13 CA ASP A 331 4.134 6.866 3.340 1.00 99.99 C ATOM 14 C ASP A 331 4.348 5.466 2.724 1.00 99.99 C ATOM 15 O ASP A 331 5.421 4.880 2.834 1.00 99.99 O ATOM 16 CB ASP A 331 3.802 6.733 4.840 1.00 99.99 C ATOM 17 CG ASP A 331 2.530 5.939 5.188 1.00 99.99 C ATOM 18 OD1 ASP A 331 1.547 6.050 4.417 1.00 99.99 O ATOM 19 OD2 ASP A 331 2.560 5.236 6.218 1.00 99.99 O ATOM 0 H ASP A 331 2.382 8.030 3.274 1.00 99.99 H new ATOM 0 HA ASP A 331 5.074 7.403 3.208 1.00 99.99 H new ATOM 0 HB2 ASP A 331 4.648 6.259 5.337 1.00 99.99 H new ATOM 0 HB3 ASP A 331 3.706 7.734 5.260 1.00 99.99 H new ATOM 21 N GLU A 332 3.271 4.936 2.157 1.00 99.99 N ATOM 22 CA GLU A 332 3.230 3.626 1.491 1.00 99.99 C ATOM 23 C GLU A 332 2.889 3.846 0.008 1.00 99.99 C ATOM 24 O GLU A 332 1.782 4.265 -0.324 1.00 99.99 O ATOM 25 CB GLU A 332 2.212 2.760 2.243 1.00 99.99 C ATOM 26 CG GLU A 332 1.902 1.418 1.581 1.00 99.99 C ATOM 27 CD GLU A 332 0.576 1.450 0.816 1.00 99.99 C ATOM 28 OE1 GLU A 332 -0.455 1.173 1.467 1.00 99.99 O ATOM 29 OE2 GLU A 332 0.624 1.680 -0.413 1.00 99.99 O ATOM 0 H GLU A 332 2.371 5.415 2.144 1.00 99.99 H new ATOM 0 HA GLU A 332 4.186 3.103 1.515 1.00 99.99 H new ATOM 0 HB2 GLU A 332 2.586 2.575 3.250 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.284 3.322 2.346 1.00 99.99 H new ATOM 0 HG2 GLU A 332 2.709 1.156 0.897 1.00 99.99 H new ATOM 0 HG3 GLU A 332 1.863 0.638 2.342 1.00 99.99 H new ATOM 31 N ALA A 333 3.952 3.800 -0.787 1.00 99.99 N ATOM 32 CA ALA A 333 3.905 3.946 -2.258 1.00 99.99 C ATOM 33 C ALA A 333 3.160 2.842 -3.032 1.00 99.99 C ATOM 34 O ALA A 333 2.644 3.108 -4.117 1.00 99.99 O ATOM 35 CB ALA A 333 5.336 4.074 -2.787 1.00 99.99 C ATOM 0 H ALA A 333 4.897 3.657 -0.430 1.00 99.99 H new ATOM 0 HA ALA A 333 3.313 4.843 -2.438 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.315 4.182 -3.871 1.00 99.99 H new ATOM 0 HB2 ALA A 333 5.811 4.950 -2.344 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.903 3.181 -2.523 1.00 99.99 H new HETATM 37 N SEP A 334 3.070 1.648 -2.439 1.00 99.99 N HETATM 38 CA SEP A 334 2.506 0.406 -3.029 1.00 99.99 C HETATM 39 CB SEP A 334 2.186 -0.613 -1.926 1.00 99.99 C HETATM 40 OG SEP A 334 3.150 -0.567 -0.864 1.00 99.99 O HETATM 41 C SEP A 334 1.227 0.613 -3.862 1.00 99.99 C HETATM 42 O SEP A 334 1.076 0.005 -4.919 1.00 99.99 O HETATM 0 HB3 SEP A 334 1.192 -0.414 -1.524 1.00 99.99 H new HETATM 0 HB2 SEP A 334 2.162 -1.616 -2.353 1.00 99.99 H new HETATM 0 HA SEP A 334 3.281 0.046 -3.705 1.00 99.99 H new HETATM 0 H SEP A 334 3.192 1.723 -1.429 1.00 99.99 H new HETATM 44 N TPO A 335 0.286 1.379 -3.308 1.00 99.99 N HETATM 45 CA TPO A 335 -0.928 1.867 -4.005 1.00 99.99 C HETATM 46 CB TPO A 335 -1.838 0.740 -4.545 1.00 99.99 C HETATM 47 CG2 TPO A 335 -2.318 -0.254 -3.479 1.00 99.99 C HETATM 48 OG1 TPO A 335 -2.941 1.304 -5.270 1.00 99.99 O HETATM 49 C TPO A 335 -1.742 2.810 -3.110 1.00 99.99 C HETATM 50 O TPO A 335 -1.868 2.593 -1.907 1.00 99.99 O HETATM 0 HG23 TPO A 335 -1.457 -0.736 -3.017 1.00 99.99 H new HETATM 0 HG22 TPO A 335 -2.889 0.277 -2.717 1.00 99.99 H new HETATM 0 HG21 TPO A 335 -2.950 -1.010 -3.945 1.00 99.99 H new HETATM 0 HB TPO A 335 -1.221 0.146 -5.220 1.00 99.99 H new HETATM 0 HA TPO A 335 -0.558 2.413 -4.873 1.00 99.99 H new HETATM 52 N TPO A 336 -2.178 3.898 -3.734 1.00 99.99 N HETATM 53 CA TPO A 336 -3.181 4.827 -3.164 1.00 99.99 C HETATM 54 CB TPO A 336 -3.195 6.171 -3.925 1.00 99.99 C HETATM 55 CG2 TPO A 336 -3.507 6.051 -5.424 1.00 99.99 C HETATM 56 OG1 TPO A 336 -4.101 7.078 -3.294 1.00 99.99 O HETATM 57 C TPO A 336 -4.595 4.211 -3.067 1.00 99.99 C HETATM 58 O TPO A 336 -5.294 4.405 -2.077 1.00 99.99 O HETATM 0 HG23 TPO A 336 -2.755 5.424 -5.903 1.00 99.99 H new HETATM 0 HG22 TPO A 336 -4.492 5.602 -5.556 1.00 99.99 H new HETATM 0 HG21 TPO A 336 -3.496 7.042 -5.878 1.00 99.99 H new HETATM 0 HB TPO A 336 -2.177 6.556 -3.874 1.00 99.99 H new HETATM 0 HA TPO A 336 -2.870 5.023 -2.138 1.00 99.99 H new HETATM 0 H TPO A 336 -1.609 4.187 -4.529 1.00 99.99 H new ATOM 60 N VAL A 337 -4.900 3.308 -4.002 1.00 99.99 N ATOM 61 CA VAL A 337 -6.243 2.702 -4.155 1.00 99.99 C ATOM 62 C VAL A 337 -6.498 1.723 -2.991 1.00 99.99 C ATOM 63 O VAL A 337 -7.188 2.049 -2.029 1.00 99.99 O ATOM 64 CB VAL A 337 -6.405 2.042 -5.546 1.00 99.99 C ATOM 65 CG1 VAL A 337 -7.819 1.484 -5.755 1.00 99.99 C ATOM 66 CG2 VAL A 337 -6.100 3.020 -6.690 1.00 99.99 C ATOM 0 H VAL A 337 -4.222 2.968 -4.684 1.00 99.99 H new ATOM 0 HA VAL A 337 -7.004 3.481 -4.107 1.00 99.99 H new ATOM 0 HB VAL A 337 -5.683 1.225 -5.566 1.00 99.99 H new ATOM 0 HG11 VAL A 337 -7.889 1.030 -6.744 1.00 99.99 H new ATOM 0 HG12 VAL A 337 -8.029 0.732 -4.995 1.00 99.99 H new ATOM 0 HG13 VAL A 337 -8.545 2.293 -5.675 1.00 99.99 H new ATOM 0 HG21 VAL A 337 -6.227 2.512 -7.646 1.00 99.99 H new ATOM 0 HG22 VAL A 337 -6.783 3.868 -6.636 1.00 99.99 H new ATOM 0 HG23 VAL A 337 -5.073 3.375 -6.601 1.00 99.99 H new HETATM 68 N SEP A 338 -5.913 0.531 -3.092 1.00 99.99 N HETATM 69 CA SEP A 338 -5.974 -0.510 -2.044 1.00 99.99 C HETATM 70 CB SEP A 338 -5.684 -1.881 -2.672 1.00 99.99 C HETATM 71 OG SEP A 338 -6.503 -2.101 -3.824 1.00 99.99 O HETATM 72 C SEP A 338 -5.004 -0.221 -0.877 1.00 99.99 C HETATM 73 O SEP A 338 -4.268 -1.100 -0.423 1.00 99.99 O HETATM 0 HB3 SEP A 338 -4.632 -1.941 -2.952 1.00 99.99 H new HETATM 0 HB2 SEP A 338 -5.864 -2.667 -1.938 1.00 99.99 H new HETATM 0 HA SEP A 338 -6.978 -0.508 -1.620 1.00 99.99 H new HETATM 0 H SEP A 338 -5.702 0.272 -4.056 1.00 99.99 H new ATOM 75 N LYS A 339 -4.992 1.029 -0.414 1.00 99.99 N ATOM 76 CA LYS A 339 -4.090 1.501 0.658 1.00 99.99 C ATOM 77 C LYS A 339 -4.597 1.076 2.051 1.00 99.99 C ATOM 78 O LYS A 339 -5.329 1.781 2.741 1.00 99.99 O ATOM 79 CB LYS A 339 -3.909 3.017 0.514 1.00 99.99 C ATOM 80 CG LYS A 339 -2.805 3.579 1.413 1.00 99.99 C ATOM 81 CD LYS A 339 -2.467 5.021 1.021 1.00 99.99 C ATOM 82 CE LYS A 339 -1.479 5.680 1.993 1.00 99.99 C ATOM 83 NZ LYS A 339 -0.197 4.966 2.062 1.00 99.99 N ATOM 0 H LYS A 339 -5.612 1.757 -0.771 1.00 99.99 H new ATOM 0 HA LYS A 339 -3.111 1.032 0.558 1.00 99.99 H new ATOM 0 HB2 LYS A 339 -3.678 3.252 -0.525 1.00 99.99 H new ATOM 0 HB3 LYS A 339 -4.850 3.513 0.751 1.00 99.99 H new ATOM 0 HG2 LYS A 339 -3.125 3.546 2.454 1.00 99.99 H new ATOM 0 HG3 LYS A 339 -1.913 2.957 1.334 1.00 99.99 H new ATOM 0 HD2 LYS A 339 -2.044 5.031 0.016 1.00 99.99 H new ATOM 0 HD3 LYS A 339 -3.384 5.609 0.987 1.00 99.99 H new ATOM 0 HE2 LYS A 339 -1.301 6.710 1.683 1.00 99.99 H new ATOM 0 HE3 LYS A 339 -1.924 5.719 2.987 1.00 99.99 H new ATOM 0 HZ1 LYS A 339 0.403 5.400 2.793 1.00 99.99 H new ATOM 0 HZ2 LYS A 339 -0.368 3.968 2.301 1.00 99.99 H new ATOM 0 HZ3 LYS A 339 0.283 5.024 1.141 1.00 99.99 H new HETATM 88 N TPO A 340 -4.373 -0.209 2.301 1.00 99.99 N HETATM 89 CA TPO A 340 -4.678 -0.902 3.572 1.00 99.99 C HETATM 90 CB TPO A 340 -5.830 -1.906 3.395 1.00 99.99 C HETATM 91 CG2 TPO A 340 -7.169 -1.222 3.105 1.00 99.99 C HETATM 92 OG1 TPO A 340 -5.496 -2.870 2.390 1.00 99.99 O HETATM 93 C TPO A 340 -3.429 -1.631 4.090 1.00 99.99 C HETATM 94 O TPO A 340 -2.406 -1.698 3.405 1.00 99.99 O HETATM 0 HG23 TPO A 340 -7.426 -0.561 3.932 1.00 99.99 H new HETATM 0 HG22 TPO A 340 -7.089 -0.640 2.187 1.00 99.99 H new HETATM 0 HG21 TPO A 340 -7.946 -1.978 2.989 1.00 99.99 H new HETATM 0 HB TPO A 340 -5.962 -2.427 4.343 1.00 99.99 H new HETATM 0 HA TPO A 340 -4.986 -0.150 4.299 1.00 99.99 H new ATOM 96 N GLU A 341 -3.579 -2.298 5.234 1.00 99.99 N ATOM 97 CA GLU A 341 -2.475 -3.003 5.917 1.00 99.99 C ATOM 98 C GLU A 341 -1.669 -3.992 5.050 1.00 99.99 C ATOM 99 O GLU A 341 -0.456 -4.055 5.212 1.00 99.99 O ATOM 100 CB GLU A 341 -2.976 -3.662 7.211 1.00 99.99 C ATOM 101 CG GLU A 341 -1.849 -4.186 8.115 1.00 99.99 C ATOM 102 CD GLU A 341 -0.867 -3.089 8.543 1.00 99.99 C ATOM 103 OE1 GLU A 341 -1.144 -2.462 9.590 1.00 99.99 O ATOM 104 OE2 GLU A 341 0.123 -2.889 7.807 1.00 99.99 O ATOM 0 H GLU A 341 -4.472 -2.370 5.722 1.00 99.99 H new ATOM 0 HA GLU A 341 -1.751 -2.224 6.156 1.00 99.99 H new ATOM 0 HB2 GLU A 341 -3.571 -2.939 7.769 1.00 99.99 H new ATOM 0 HB3 GLU A 341 -3.638 -4.489 6.954 1.00 99.99 H new ATOM 0 HG2 GLU A 341 -2.286 -4.642 9.003 1.00 99.99 H new ATOM 0 HG3 GLU A 341 -1.303 -4.970 7.589 1.00 99.99 H new HETATM 106 N TPO A 342 -2.295 -4.640 4.068 1.00 99.99 N HETATM 107 CA TPO A 342 -1.582 -5.541 3.126 1.00 99.99 C HETATM 108 CB TPO A 342 -2.558 -6.244 2.171 1.00 99.99 C HETATM 109 CG2 TPO A 342 -3.327 -7.365 2.877 1.00 99.99 C HETATM 110 OG1 TPO A 342 -3.449 -5.289 1.581 1.00 99.99 O HETATM 111 C TPO A 342 -0.512 -4.779 2.324 1.00 99.99 C HETATM 112 O TPO A 342 0.689 -5.004 2.473 1.00 99.99 O HETATM 0 HG23 TPO A 342 -2.623 -8.106 3.257 1.00 99.99 H new HETATM 0 HG22 TPO A 342 -3.898 -6.948 3.707 1.00 99.99 H new HETATM 0 HG21 TPO A 342 -4.008 -7.840 2.171 1.00 99.99 H new HETATM 0 HB TPO A 342 -1.978 -6.710 1.374 1.00 99.99 H new HETATM 0 HA TPO A 342 -1.085 -6.302 3.728 1.00 99.99 H new HETATM 0 H TPO A 342 -3.310 -4.554 4.022 1.00 99.99 H new HETATM 114 N SEP A 343 -0.982 -3.761 1.608 1.00 99.99 N HETATM 115 CA SEP A 343 -0.153 -2.791 0.866 1.00 99.99 C HETATM 116 CB SEP A 343 -1.061 -1.769 0.176 1.00 99.99 C HETATM 117 OG SEP A 343 -2.023 -2.445 -0.635 1.00 99.99 O HETATM 118 C SEP A 343 0.843 -2.042 1.768 1.00 99.99 C HETATM 119 O SEP A 343 1.943 -1.721 1.319 1.00 99.99 O HETATM 0 HB3 SEP A 343 -1.567 -1.157 0.922 1.00 99.99 H new HETATM 0 HB2 SEP A 343 -0.464 -1.095 -0.438 1.00 99.99 H new HETATM 0 HA SEP A 343 0.426 -3.358 0.137 1.00 99.99 H new HETATM 0 H SEP A 343 -1.998 -3.676 1.599 1.00 99.99 H new ATOM 121 N GLN A 344 0.407 -1.709 2.984 1.00 99.99 N ATOM 122 CA GLN A 344 1.225 -1.048 4.026 1.00 99.99 C ATOM 123 C GLN A 344 2.382 -1.891 4.589 1.00 99.99 C ATOM 124 O GLN A 344 3.509 -1.401 4.669 1.00 99.99 O ATOM 125 CB GLN A 344 0.345 -0.564 5.186 1.00 99.99 C ATOM 126 CG GLN A 344 -0.553 0.612 4.793 1.00 99.99 C ATOM 127 CD GLN A 344 -1.483 0.998 5.944 1.00 99.99 C ATOM 128 OE1 GLN A 344 -2.559 0.448 6.135 1.00 99.99 O ATOM 129 NE2 GLN A 344 -1.058 1.930 6.767 1.00 99.99 N ATOM 0 H GLN A 344 -0.549 -1.893 3.289 1.00 99.99 H new ATOM 0 HA GLN A 344 1.688 -0.208 3.508 1.00 99.99 H new ATOM 0 HB2 GLN A 344 -0.276 -1.389 5.535 1.00 99.99 H new ATOM 0 HB3 GLN A 344 0.981 -0.268 6.020 1.00 99.99 H new ATOM 0 HG2 GLN A 344 0.063 1.468 4.515 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -1.144 0.346 3.916 1.00 99.99 H new ATOM 0 HE21 GLN A 344 -0.160 2.385 6.602 1.00 99.99 H new ATOM 0 HE22 GLN A 344 -1.626 2.199 7.570 1.00 99.99 H new ATOM 133 N VAL A 345 2.099 -3.147 4.932 1.00 99.99 N ATOM 134 CA VAL A 345 3.105 -4.082 5.476 1.00 99.99 C ATOM 135 C VAL A 345 4.236 -4.427 4.487 1.00 99.99 C ATOM 136 O VAL A 345 5.396 -4.472 4.889 1.00 99.99 O ATOM 137 CB VAL A 345 2.432 -5.305 6.132 1.00 99.99 C ATOM 138 CG1 VAL A 345 1.869 -6.339 5.148 1.00 99.99 C ATOM 139 CG2 VAL A 345 3.357 -5.953 7.165 1.00 99.99 C ATOM 0 H VAL A 345 1.168 -3.553 4.844 1.00 99.99 H new ATOM 0 HA VAL A 345 3.629 -3.558 6.275 1.00 99.99 H new ATOM 0 HB VAL A 345 1.554 -4.909 6.642 1.00 99.99 H new ATOM 0 HG11 VAL A 345 1.416 -7.161 5.703 1.00 99.99 H new ATOM 0 HG12 VAL A 345 1.115 -5.868 4.517 1.00 99.99 H new ATOM 0 HG13 VAL A 345 2.675 -6.724 4.524 1.00 99.99 H new ATOM 0 HG21 VAL A 345 2.858 -6.813 7.612 1.00 99.99 H new ATOM 0 HG22 VAL A 345 4.275 -6.280 6.677 1.00 99.99 H new ATOM 0 HG23 VAL A 345 3.598 -5.228 7.943 1.00 99.99 H new ATOM 141 N ALA A 346 3.904 -4.460 3.195 1.00 99.99 N ATOM 142 CA ALA A 346 4.871 -4.736 2.111 1.00 99.99 C ATOM 143 C ALA A 346 6.129 -3.830 2.090 1.00 99.99 C ATOM 144 O ALA A 346 7.171 -4.305 1.642 1.00 99.99 O ATOM 145 CB ALA A 346 4.142 -4.762 0.760 1.00 99.99 C ATOM 0 H ALA A 346 2.954 -4.296 2.861 1.00 99.99 H new ATOM 0 HA ALA A 346 5.286 -5.722 2.321 1.00 99.99 H new ATOM 0 HB1 ALA A 346 4.858 -4.966 -0.036 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.381 -5.542 0.772 1.00 99.99 H new ATOM 0 HB3 ALA A 346 3.668 -3.796 0.584 1.00 99.99 H new ATOM 147 N PRO A 347 6.031 -2.537 2.454 1.00 99.99 N ATOM 148 CA PRO A 347 7.225 -1.780 2.882 1.00 99.99 C ATOM 149 C PRO A 347 7.420 -1.688 4.408 1.00 99.99 C ATOM 150 O PRO A 347 8.560 -1.656 4.867 1.00 99.99 O ATOM 151 CB PRO A 347 7.067 -0.400 2.242 1.00 99.99 C ATOM 152 CG PRO A 347 5.553 -0.195 2.213 1.00 99.99 C ATOM 153 CD PRO A 347 5.017 -1.599 1.930 1.00 99.99 C ATOM 0 HA PRO A 347 8.128 -2.297 2.558 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.566 0.373 2.826 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.496 -0.370 1.240 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.181 0.195 3.160 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.257 0.513 1.439 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.054 -1.754 2.417 1.00 99.99 H new ATOM 0 HD3 PRO A 347 4.862 -1.749 0.862 1.00 99.99 H new ATOM 154 N ALA A 348 6.329 -1.556 5.167 1.00 99.99 N ATOM 155 CA ALA A 348 6.381 -1.430 6.643 1.00 99.99 C ATOM 156 C ALA A 348 5.527 -2.462 7.410 1.00 99.99 C ATOM 157 O ALA A 348 6.131 -3.436 7.909 1.00 99.99 O ATOM 158 CB ALA A 348 6.032 0.011 7.035 1.00 99.99 C ATOM 159 OXT ALA A 348 4.304 -2.227 7.560 1.00 99.99 O ATOM 0 H ALA A 348 5.383 -1.532 4.786 1.00 99.99 H new ATOM 0 HA ALA A 348 7.401 -1.663 6.947 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.068 0.112 8.120 1.00 99.99 H new ATOM 0 HB2 ALA A 348 6.750 0.695 6.583 1.00 99.99 H new ATOM 0 HB3 ALA A 348 5.029 0.252 6.681 1.00 99.99 H new TER 161 ALA A 348