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+ 155:sc= 0.843 (180deg=-0.0153) USER MOD Single : A 344 GLN : amide:sc= 0.304 X(o=0.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.083 6.084 -2.613 1.00 99.99 N ATOM 2 CA ASP A 330 2.449 6.104 -3.171 1.00 99.99 C ATOM 3 C ASP A 330 3.548 5.737 -2.158 1.00 99.99 C ATOM 4 O ASP A 330 4.738 5.827 -2.469 1.00 99.99 O ATOM 5 CB ASP A 330 2.702 7.457 -3.863 1.00 99.99 C ATOM 6 CG ASP A 330 2.656 8.690 -2.950 1.00 99.99 C ATOM 7 OD1 ASP A 330 1.541 9.042 -2.506 1.00 99.99 O ATOM 8 OD2 ASP A 330 3.728 9.311 -2.790 1.00 99.99 O ATOM 0 HA ASP A 330 2.509 5.310 -3.915 1.00 99.99 H new ATOM 0 HB2 ASP A 330 3.679 7.421 -4.345 1.00 99.99 H new ATOM 0 HB3 ASP A 330 1.962 7.585 -4.653 1.00 99.99 H new ATOM 12 N ASP A 331 3.128 5.237 -0.989 1.00 99.99 N ATOM 13 CA ASP A 331 4.011 4.668 0.045 1.00 99.99 C ATOM 14 C ASP A 331 4.524 3.300 -0.426 1.00 99.99 C ATOM 15 O ASP A 331 5.723 3.127 -0.646 1.00 99.99 O ATOM 16 CB ASP A 331 3.314 4.643 1.420 1.00 99.99 C ATOM 17 CG ASP A 331 1.883 4.088 1.424 1.00 99.99 C ATOM 18 OD1 ASP A 331 0.959 4.904 1.206 1.00 99.99 O ATOM 19 OD2 ASP A 331 1.733 2.869 1.654 1.00 99.99 O ATOM 0 H ASP A 331 2.143 5.215 -0.727 1.00 99.99 H new ATOM 0 HA ASP A 331 4.885 5.304 0.187 1.00 99.99 H new ATOM 0 HB2 ASP A 331 3.918 4.047 2.104 1.00 99.99 H new ATOM 0 HB3 ASP A 331 3.293 5.658 1.816 1.00 99.99 H new ATOM 21 N GLU A 332 3.604 2.335 -0.487 1.00 99.99 N ATOM 22 CA GLU A 332 3.737 1.099 -1.265 1.00 99.99 C ATOM 23 C GLU A 332 3.512 1.468 -2.748 1.00 99.99 C ATOM 24 O GLU A 332 2.782 2.407 -3.067 1.00 99.99 O ATOM 25 CB GLU A 332 2.690 0.124 -0.709 1.00 99.99 C ATOM 26 CG GLU A 332 2.814 -1.313 -1.224 1.00 99.99 C ATOM 27 CD GLU A 332 2.212 -1.537 -2.614 1.00 99.99 C ATOM 28 OE1 GLU A 332 1.094 -1.035 -2.861 1.00 99.99 O ATOM 29 OE2 GLU A 332 2.902 -2.217 -3.400 1.00 99.99 O ATOM 0 H GLU A 332 2.720 2.393 0.018 1.00 99.99 H new ATOM 0 HA GLU A 332 4.715 0.623 -1.193 1.00 99.99 H new ATOM 0 HB2 GLU A 332 2.765 0.113 0.378 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.697 0.499 -0.956 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.868 -1.588 -1.249 1.00 99.99 H new ATOM 0 HG3 GLU A 332 2.326 -1.984 -0.517 1.00 99.99 H new ATOM 31 N ALA A 333 4.214 0.748 -3.620 1.00 99.99 N ATOM 32 CA ALA A 333 4.332 1.081 -5.054 1.00 99.99 C ATOM 33 C ALA A 333 3.113 0.835 -5.963 1.00 99.99 C ATOM 34 O ALA A 333 2.915 1.593 -6.912 1.00 99.99 O ATOM 35 CB ALA A 333 5.555 0.356 -5.623 1.00 99.99 C ATOM 0 H ALA A 333 4.726 -0.094 -3.357 1.00 99.99 H new ATOM 0 HA ALA A 333 4.424 2.167 -5.066 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.657 0.591 -6.682 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.450 0.680 -5.092 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.430 -0.720 -5.501 1.00 99.99 H new HETATM 37 N SEP A 334 2.296 -0.170 -5.637 1.00 99.99 N HETATM 38 CA SEP A 334 1.271 -0.726 -6.547 1.00 99.99 C HETATM 39 CB SEP A 334 0.670 -2.016 -5.975 1.00 99.99 C HETATM 40 OG SEP A 334 1.666 -3.044 -5.954 1.00 99.99 O HETATM 41 C SEP A 334 0.169 0.224 -7.041 1.00 99.99 C HETATM 42 O SEP A 334 0.138 0.519 -8.236 1.00 99.99 O HETATM 0 HB3 SEP A 334 0.296 -1.838 -4.967 1.00 99.99 H new HETATM 0 HB2 SEP A 334 -0.180 -2.332 -6.580 1.00 99.99 H new HETATM 0 HA SEP A 334 1.837 -0.934 -7.455 1.00 99.99 H new HETATM 0 H SEP A 334 2.514 -0.647 -4.762 1.00 99.99 H new HETATM 44 N TPO A 335 -0.723 0.664 -6.143 1.00 99.99 N HETATM 45 CA TPO A 335 -1.949 1.400 -6.526 1.00 99.99 C HETATM 46 CB TPO A 335 -2.959 0.434 -7.194 1.00 99.99 C HETATM 47 CG2 TPO A 335 -3.499 -0.651 -6.253 1.00 99.99 C HETATM 48 OG1 TPO A 335 -4.037 1.168 -7.785 1.00 99.99 O HETATM 49 C TPO A 335 -2.579 2.150 -5.341 1.00 99.99 C HETATM 50 O TPO A 335 -2.299 1.870 -4.175 1.00 99.99 O HETATM 0 HG23 TPO A 335 -2.672 -1.256 -5.883 1.00 99.99 H new HETATM 0 HG22 TPO A 335 -4.010 -0.182 -5.412 1.00 99.99 H new HETATM 0 HG21 TPO A 335 -4.200 -1.287 -6.795 1.00 99.99 H new HETATM 0 HB TPO A 335 -2.403 -0.093 -7.970 1.00 99.99 H new HETATM 0 HA TPO A 335 -1.667 2.165 -7.249 1.00 99.99 H new HETATM 52 N TPO A 336 -3.418 3.126 -5.694 1.00 99.99 N HETATM 53 CA TPO A 336 -4.236 3.910 -4.755 1.00 99.99 C HETATM 54 CB TPO A 336 -4.585 5.284 -5.373 1.00 99.99 C HETATM 55 CG2 TPO A 336 -5.288 5.218 -6.737 1.00 99.99 C HETATM 56 OG1 TPO A 336 -5.360 6.056 -4.450 1.00 99.99 O HETATM 57 C TPO A 336 -5.484 3.147 -4.269 1.00 99.99 C HETATM 58 O TPO A 336 -5.809 3.203 -3.079 1.00 99.99 O HETATM 0 HG23 TPO A 336 -4.645 4.706 -7.453 1.00 99.99 H new HETATM 0 HG22 TPO A 336 -6.226 4.672 -6.637 1.00 99.99 H new HETATM 0 HG21 TPO A 336 -5.492 6.229 -7.090 1.00 99.99 H new HETATM 0 HB TPO A 336 -3.628 5.769 -5.567 1.00 99.99 H new HETATM 0 HA TPO A 336 -3.641 4.083 -3.858 1.00 99.99 H new HETATM 0 H TPO A 336 -3.167 3.518 -6.602 1.00 99.99 H new ATOM 60 N VAL A 337 -6.110 2.391 -5.177 1.00 99.99 N ATOM 61 CA VAL A 337 -7.412 1.730 -4.954 1.00 99.99 C ATOM 62 C VAL A 337 -7.272 0.584 -3.934 1.00 99.99 C ATOM 63 O VAL A 337 -7.825 0.680 -2.838 1.00 99.99 O ATOM 64 CB VAL A 337 -8.052 1.254 -6.281 1.00 99.99 C ATOM 65 CG1 VAL A 337 -9.487 0.758 -6.063 1.00 99.99 C ATOM 66 CG2 VAL A 337 -8.077 2.350 -7.356 1.00 99.99 C ATOM 0 H VAL A 337 -5.725 2.215 -6.105 1.00 99.99 H new ATOM 0 HA VAL A 337 -8.095 2.467 -4.532 1.00 99.99 H new ATOM 0 HB VAL A 337 -7.421 0.437 -6.631 1.00 99.99 H new ATOM 0 HG11 VAL A 337 -9.907 0.431 -7.014 1.00 99.99 H new ATOM 0 HG12 VAL A 337 -9.481 -0.077 -5.363 1.00 99.99 H new ATOM 0 HG13 VAL A 337 -10.094 1.567 -5.657 1.00 99.99 H new ATOM 0 HG21 VAL A 337 -8.537 1.959 -8.264 1.00 99.99 H new ATOM 0 HG22 VAL A 337 -8.654 3.201 -6.995 1.00 99.99 H new ATOM 0 HG23 VAL A 337 -7.058 2.669 -7.574 1.00 99.99 H new HETATM 68 N SEP A 338 -6.600 -0.493 -4.353 1.00 99.99 N HETATM 69 CA SEP A 338 -6.387 -1.710 -3.541 1.00 99.99 C HETATM 70 CB SEP A 338 -6.057 -2.876 -4.484 1.00 99.99 C HETATM 71 OG SEP A 338 -7.144 -3.138 -5.379 1.00 99.99 O HETATM 72 C SEP A 338 -5.309 -1.571 -2.443 1.00 99.99 C HETATM 73 O SEP A 338 -4.765 -2.568 -1.965 1.00 99.99 O HETATM 0 HB3 SEP A 338 -5.159 -2.642 -5.056 1.00 99.99 H new HETATM 0 HB2 SEP A 338 -5.839 -3.770 -3.900 1.00 99.99 H new HETATM 0 HA SEP A 338 -7.313 -1.895 -2.996 1.00 99.99 H new HETATM 0 H SEP A 338 -6.516 -0.536 -5.369 1.00 99.99 H new ATOM 75 N LYS A 339 -5.105 -0.338 -1.971 1.00 99.99 N ATOM 76 CA LYS A 339 -4.128 -0.013 -0.917 1.00 99.99 C ATOM 77 C LYS A 339 -4.773 -0.172 0.465 1.00 99.99 C ATOM 78 O LYS A 339 -5.684 0.567 0.847 1.00 99.99 O ATOM 79 CB LYS A 339 -3.584 1.398 -1.166 1.00 99.99 C ATOM 80 CG LYS A 339 -2.402 1.739 -0.254 1.00 99.99 C ATOM 81 CD LYS A 339 -1.668 2.991 -0.741 1.00 99.99 C ATOM 82 CE LYS A 339 -0.201 2.694 -1.068 1.00 99.99 C ATOM 83 NZ LYS A 339 -0.041 1.815 -2.236 1.00 99.99 N ATOM 0 H LYS A 339 -5.618 0.475 -2.311 1.00 99.99 H new ATOM 0 HA LYS A 339 -3.285 -0.703 -0.944 1.00 99.99 H new ATOM 0 HB2 LYS A 339 -3.273 1.486 -2.207 1.00 99.99 H new ATOM 0 HB3 LYS A 339 -4.381 2.124 -1.009 1.00 99.99 H new ATOM 0 HG2 LYS A 339 -2.759 1.897 0.764 1.00 99.99 H new ATOM 0 HG3 LYS A 339 -1.710 0.898 -0.222 1.00 99.99 H new ATOM 0 HD2 LYS A 339 -2.166 3.384 -1.627 1.00 99.99 H new ATOM 0 HD3 LYS A 339 -1.721 3.765 0.024 1.00 99.99 H new ATOM 0 HE2 LYS A 339 0.322 3.632 -1.252 1.00 99.99 H new ATOM 0 HE3 LYS A 339 0.272 2.230 -0.203 1.00 99.99 H new ATOM 0 HZ1 LYS A 339 0.892 1.977 -2.667 1.00 99.99 H new ATOM 0 HZ2 LYS A 339 -0.116 0.822 -1.936 1.00 99.99 H new ATOM 0 HZ3 LYS A 339 -0.785 2.024 -2.932 1.00 99.99 H new HETATM 88 N TPO A 340 -4.294 -1.209 1.156 1.00 99.99 N HETATM 89 CA TPO A 340 -4.792 -1.673 2.466 1.00 99.99 C HETATM 90 CB TPO A 340 -5.343 -3.106 2.295 1.00 99.99 C HETATM 91 CG2 TPO A 340 -6.669 -3.137 1.530 1.00 99.99 C HETATM 92 OG1 TPO A 340 -4.357 -3.934 1.668 1.00 99.99 O HETATM 93 C TPO A 340 -3.673 -1.662 3.525 1.00 99.99 C HETATM 94 O TPO A 340 -2.660 -0.978 3.365 1.00 99.99 O HETATM 0 HG23 TPO A 340 -7.414 -2.553 2.070 1.00 99.99 H new HETATM 0 HG22 TPO A 340 -6.526 -2.712 0.536 1.00 99.99 H new HETATM 0 HG21 TPO A 340 -7.012 -4.168 1.438 1.00 99.99 H new HETATM 0 HB TPO A 340 -5.558 -3.501 3.288 1.00 99.99 H new HETATM 0 HA TPO A 340 -5.577 -1.000 2.811 1.00 99.99 H new ATOM 96 N GLU A 341 -3.931 -2.345 4.649 1.00 99.99 N ATOM 97 CA GLU A 341 -2.908 -2.705 5.648 1.00 99.99 C ATOM 98 C GLU A 341 -1.894 -3.688 5.045 1.00 99.99 C ATOM 99 O GLU A 341 -0.702 -3.501 5.263 1.00 99.99 O ATOM 100 CB GLU A 341 -3.587 -3.274 6.909 1.00 99.99 C ATOM 101 CG GLU A 341 -2.664 -3.940 7.948 1.00 99.99 C ATOM 102 CD GLU A 341 -1.506 -3.066 8.445 1.00 99.99 C ATOM 103 OE1 GLU A 341 -1.791 -1.976 8.987 1.00 99.99 O ATOM 104 OE2 GLU A 341 -0.354 -3.525 8.295 1.00 99.99 O ATOM 0 H GLU A 341 -4.867 -2.668 4.895 1.00 99.99 H new ATOM 0 HA GLU A 341 -2.355 -1.813 5.942 1.00 99.99 H new ATOM 0 HB2 GLU A 341 -4.125 -2.464 7.401 1.00 99.99 H new ATOM 0 HB3 GLU A 341 -4.331 -4.006 6.595 1.00 99.99 H new ATOM 0 HG2 GLU A 341 -3.266 -4.241 8.806 1.00 99.99 H new ATOM 0 HG3 GLU A 341 -2.251 -4.850 7.513 1.00 99.99 H new HETATM 106 N TPO A 342 -2.375 -4.699 4.313 1.00 99.99 N HETATM 107 CA TPO A 342 -1.500 -5.644 3.584 1.00 99.99 C HETATM 108 CB TPO A 342 -2.247 -6.885 3.064 1.00 99.99 C HETATM 109 CG2 TPO A 342 -2.585 -7.845 4.206 1.00 99.99 C HETATM 110 OG1 TPO A 342 -3.404 -6.533 2.301 1.00 99.99 O HETATM 111 C TPO A 342 -0.657 -4.981 2.480 1.00 99.99 C HETATM 112 O TPO A 342 0.344 -5.553 2.053 1.00 99.99 O HETATM 0 HG23 TPO A 342 -1.665 -8.171 4.692 1.00 99.99 H new HETATM 0 HG22 TPO A 342 -3.219 -7.337 4.933 1.00 99.99 H new HETATM 0 HG21 TPO A 342 -3.112 -8.712 3.808 1.00 99.99 H new HETATM 0 HB TPO A 342 -1.575 -7.409 2.384 1.00 99.99 H new HETATM 0 HA TPO A 342 -0.793 -5.995 4.336 1.00 99.99 H new HETATM 0 H TPO A 342 -3.367 -4.906 4.426 1.00 99.99 H new HETATM 114 N SEP A 343 -1.109 -3.816 2.003 1.00 99.99 N HETATM 115 CA SEP A 343 -0.307 -2.928 1.143 1.00 99.99 C HETATM 116 CB SEP A 343 -1.228 -1.889 0.502 1.00 99.99 C HETATM 117 OG SEP A 343 -0.510 -1.016 -0.373 1.00 99.99 O HETATM 118 C SEP A 343 0.816 -2.263 1.959 1.00 99.99 C HETATM 119 O SEP A 343 1.981 -2.395 1.590 1.00 99.99 O HETATM 0 HB3 SEP A 343 -2.016 -2.395 -0.055 1.00 99.99 H new HETATM 0 HB2 SEP A 343 -1.715 -1.303 1.282 1.00 99.99 H new HETATM 0 HA SEP A 343 0.168 -3.508 0.352 1.00 99.99 H new HETATM 0 H SEP A 343 -2.115 -3.672 2.087 1.00 99.99 H new ATOM 121 N GLN A 344 0.452 -1.643 3.087 1.00 99.99 N ATOM 122 CA GLN A 344 1.398 -1.032 4.046 1.00 99.99 C ATOM 123 C GLN A 344 2.487 -2.007 4.530 1.00 99.99 C ATOM 124 O GLN A 344 3.609 -1.570 4.766 1.00 99.99 O ATOM 125 CB GLN A 344 0.645 -0.486 5.266 1.00 99.99 C ATOM 126 CG GLN A 344 -0.190 0.766 4.970 1.00 99.99 C ATOM 127 CD GLN A 344 0.477 2.048 5.482 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.305 2.432 6.638 1.00 99.99 O ATOM 129 NE2 GLN A 344 1.211 2.711 4.593 1.00 99.99 N ATOM 0 H GLN A 344 -0.523 -1.547 3.370 1.00 99.99 H new ATOM 0 HA GLN A 344 1.893 -0.224 3.507 1.00 99.99 H new ATOM 0 HB2 GLN A 344 -0.011 -1.265 5.655 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.365 -0.254 6.051 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -0.349 0.847 3.895 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -1.172 0.662 5.431 1.00 99.99 H new ATOM 0 HE21 GLN A 344 1.320 2.345 3.647 1.00 99.99 H new ATOM 0 HE22 GLN A 344 1.665 3.585 4.857 1.00 99.99 H new ATOM 133 N VAL A 345 2.141 -3.296 4.623 1.00 99.99 N ATOM 134 CA VAL A 345 3.028 -4.403 5.043 1.00 99.99 C ATOM 135 C VAL A 345 4.261 -4.556 4.130 1.00 99.99 C ATOM 136 O VAL A 345 5.347 -4.827 4.638 1.00 99.99 O ATOM 137 CB VAL A 345 2.205 -5.708 5.157 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.041 -6.984 5.331 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.276 -5.637 6.372 1.00 99.99 C ATOM 0 H VAL A 345 1.199 -3.616 4.400 1.00 99.99 H new ATOM 0 HA VAL A 345 3.435 -4.165 6.026 1.00 99.99 H new ATOM 0 HB VAL A 345 1.671 -5.775 4.209 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.378 -7.846 5.402 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.703 -7.105 4.474 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.636 -6.908 6.241 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.701 -6.560 6.444 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.870 -5.508 7.277 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.595 -4.793 6.261 1.00 99.99 H new ATOM 141 N ALA A 346 4.068 -4.390 2.819 1.00 99.99 N ATOM 142 CA ALA A 346 5.141 -4.574 1.824 1.00 99.99 C ATOM 143 C ALA A 346 6.378 -3.680 2.060 1.00 99.99 C ATOM 144 O ALA A 346 7.481 -4.165 1.811 1.00 99.99 O ATOM 145 CB ALA A 346 4.586 -4.462 0.398 1.00 99.99 C ATOM 0 H ALA A 346 3.170 -4.126 2.413 1.00 99.99 H new ATOM 0 HA ALA A 346 5.517 -5.588 1.957 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.395 -4.601 -0.319 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.827 -5.228 0.242 1.00 99.99 H new ATOM 0 HB3 ALA A 346 4.141 -3.477 0.257 1.00 99.99 H new ATOM 147 N PRO A 347 6.232 -2.418 2.506 1.00 99.99 N ATOM 148 CA PRO A 347 7.364 -1.694 3.119 1.00 99.99 C ATOM 149 C PRO A 347 7.546 -1.898 4.635 1.00 99.99 C ATOM 150 O PRO A 347 8.687 -1.910 5.100 1.00 99.99 O ATOM 151 CB PRO A 347 7.156 -0.224 2.745 1.00 99.99 C ATOM 152 CG PRO A 347 5.642 -0.098 2.606 1.00 99.99 C ATOM 153 CD PRO A 347 5.222 -1.451 2.028 1.00 99.99 C ATOM 0 HA PRO A 347 8.300 -2.097 2.731 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.545 0.444 3.514 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.666 0.029 1.816 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.165 0.093 3.567 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.367 0.724 1.945 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.223 -1.728 2.365 1.00 99.99 H new ATOM 0 HD3 PRO A 347 5.193 -1.420 0.939 1.00 99.99 H new ATOM 154 N ALA A 348 6.443 -2.080 5.374 1.00 99.99 N ATOM 155 CA ALA A 348 6.441 -2.255 6.842 1.00 99.99 C ATOM 156 C ALA A 348 5.103 -2.832 7.329 1.00 99.99 C ATOM 157 O ALA A 348 5.119 -4.024 7.703 1.00 99.99 O ATOM 158 CB ALA A 348 6.746 -0.930 7.561 1.00 99.99 C ATOM 159 OXT ALA A 348 4.097 -2.087 7.360 1.00 99.99 O ATOM 0 H ALA A 348 5.509 -2.111 4.966 1.00 99.99 H new ATOM 0 HA ALA A 348 7.230 -2.966 7.087 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.738 -1.091 8.639 1.00 99.99 H new ATOM 0 HB2 ALA A 348 7.728 -0.568 7.256 1.00 99.99 H new ATOM 0 HB3 ALA A 348 5.989 -0.191 7.298 1.00 99.99 H new TER 161 ALA A 348