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+ 171:sc= 0.665 (180deg=0.556) USER MOD Single : A 344 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.653 6.683 -2.728 1.00 15.00 N ATOM 2 CA ASP A 330 2.985 6.401 -3.253 1.00 15.00 C ATOM 3 C ASP A 330 3.967 5.820 -2.267 1.00 15.00 C ATOM 4 O ASP A 330 5.003 5.562 -2.609 1.00 15.00 O ATOM 5 CB ASP A 330 3.542 7.598 -3.919 1.00 15.00 C ATOM 6 CG ASP A 330 3.739 8.760 -3.059 1.00 15.00 C ATOM 7 OD1 ASP A 330 2.884 9.219 -2.537 1.00 15.00 O ATOM 8 OD2 ASP A 330 4.740 9.180 -2.970 1.00 15.00 O ATOM 0 HA ASP A 330 2.836 5.603 -3.981 1.00 15.00 H new ATOM 0 HB2 ASP A 330 4.500 7.331 -4.365 1.00 15.00 H new ATOM 0 HB3 ASP A 330 2.877 7.880 -4.736 1.00 15.00 H new ATOM 12 N ASP A 331 3.608 5.546 -1.086 1.00 15.00 N ATOM 13 CA ASP A 331 4.423 4.921 -0.048 1.00 15.00 C ATOM 14 C ASP A 331 4.714 3.467 -0.327 1.00 15.00 C ATOM 15 O ASP A 331 5.810 3.049 -0.267 1.00 15.00 O ATOM 16 CB ASP A 331 3.821 5.130 1.309 1.00 15.00 C ATOM 17 CG ASP A 331 2.400 4.713 1.469 1.00 15.00 C ATOM 18 OD1 ASP A 331 1.761 4.757 1.178 1.00 15.00 O ATOM 19 OD2 ASP A 331 1.982 4.378 1.879 1.00 15.00 O ATOM 0 H ASP A 331 2.666 5.756 -0.757 1.00 15.00 H new ATOM 0 HA ASP A 331 5.391 5.421 -0.060 1.00 15.00 H new ATOM 0 HB2 ASP A 331 4.422 4.586 2.038 1.00 15.00 H new ATOM 0 HB3 ASP A 331 3.898 6.188 1.559 1.00 15.00 H new ATOM 21 N GLU A 332 3.709 2.728 -0.565 1.00 15.00 N ATOM 22 CA GLU A 332 3.725 1.394 -1.119 1.00 15.00 C ATOM 23 C GLU A 332 3.520 1.551 -2.616 1.00 15.00 C ATOM 24 O GLU A 332 2.740 2.273 -3.051 1.00 15.00 O ATOM 25 CB GLU A 332 2.620 0.628 -0.434 1.00 15.00 C ATOM 26 CG GLU A 332 2.560 -0.829 -0.723 1.00 15.00 C ATOM 27 CD GLU A 332 1.981 -1.158 -2.011 1.00 15.00 C ATOM 28 OE1 GLU A 332 0.924 -0.800 -2.255 1.00 15.00 O ATOM 29 OE2 GLU A 332 2.617 -1.780 -2.724 1.00 15.00 O ATOM 0 H GLU A 332 2.760 3.047 -0.368 1.00 15.00 H new ATOM 0 HA GLU A 332 4.654 0.845 -0.963 1.00 15.00 H new ATOM 0 HB2 GLU A 332 2.727 0.760 0.643 1.00 15.00 H new ATOM 0 HB3 GLU A 332 1.666 1.074 -0.717 1.00 15.00 H new ATOM 0 HG2 GLU A 332 3.569 -1.239 -0.676 1.00 15.00 H new ATOM 0 HG3 GLU A 332 1.980 -1.319 0.059 1.00 15.00 H new ATOM 31 N ALA A 333 4.253 0.865 -3.373 1.00 15.00 N ATOM 32 CA ALA A 333 4.356 1.007 -4.820 1.00 15.00 C ATOM 33 C ALA A 333 3.209 0.613 -5.652 1.00 15.00 C ATOM 34 O ALA A 333 2.934 1.277 -6.602 1.00 15.00 O ATOM 35 CB ALA A 333 5.543 0.300 -5.285 1.00 15.00 C ATOM 0 H ALA A 333 4.856 0.126 -3.011 1.00 15.00 H new ATOM 0 HA ALA A 333 4.402 2.087 -4.957 1.00 15.00 H new ATOM 0 HB1 ALA A 333 5.627 0.402 -6.367 1.00 15.00 H new ATOM 0 HB2 ALA A 333 6.428 0.724 -4.811 1.00 15.00 H new ATOM 0 HB3 ALA A 333 5.463 -0.756 -5.025 1.00 15.00 H new HETATM 37 N SEP A 334 2.522 -0.406 -5.261 1.00 15.00 N HETATM 38 CA SEP A 334 1.525 -1.049 -6.040 1.00 15.00 C HETATM 39 CB SEP A 334 0.997 -2.226 -5.292 1.00 15.00 C HETATM 40 OG SEP A 334 1.972 -3.098 -5.045 1.00 15.00 O HETATM 41 C SEP A 334 0.417 -0.204 -6.526 1.00 15.00 C HETATM 42 O SEP A 334 0.303 -0.101 -7.650 1.00 15.00 O HETATM 0 HB3 SEP A 334 0.549 -1.897 -4.354 1.00 15.00 H new HETATM 0 HB2 SEP A 334 0.208 -2.708 -5.870 1.00 15.00 H new HETATM 0 HA SEP A 334 2.036 -1.349 -6.955 1.00 15.00 H new HETATM 0 H SEP A 334 2.766 -0.773 -4.341 1.00 15.00 H new HETATM 44 N TPO A 335 -0.393 0.347 -5.681 1.00 15.00 N HETATM 45 CA TPO A 335 -1.551 1.116 -6.022 1.00 15.00 C HETATM 46 CB TPO A 335 -2.571 0.299 -6.433 1.00 15.00 C HETATM 47 CG2 TPO A 335 -3.038 -0.543 -5.462 1.00 15.00 C HETATM 48 OG1 TPO A 335 -3.604 1.048 -6.911 1.00 15.00 O HETATM 49 C TPO A 335 -2.076 2.026 -5.022 1.00 15.00 C HETATM 50 O TPO A 335 -1.828 1.840 -3.954 1.00 15.00 O HETATM 0 HG23 TPO A 335 -2.229 -1.188 -5.120 1.00 15.00 H new HETATM 0 HG22 TPO A 335 -3.415 0.042 -4.623 1.00 15.00 H new HETATM 0 HG21 TPO A 335 -3.843 -1.155 -5.868 1.00 15.00 H new HETATM 0 HB TPO A 335 -2.149 -0.331 -7.216 1.00 15.00 H new HETATM 0 HA TPO A 335 -1.174 1.758 -6.818 1.00 15.00 H new HETATM 52 N TPO A 336 -2.784 3.006 -5.415 1.00 15.00 N HETATM 53 CA TPO A 336 -3.491 3.937 -4.616 1.00 15.00 C HETATM 54 CB TPO A 336 -3.531 5.253 -5.276 1.00 15.00 C HETATM 55 CG2 TPO A 336 -4.247 5.267 -6.588 1.00 15.00 C HETATM 56 OG1 TPO A 336 -4.082 6.171 -4.433 1.00 15.00 O HETATM 57 C TPO A 336 -4.869 3.437 -4.234 1.00 15.00 C HETATM 58 O TPO A 336 -5.271 3.643 -3.244 1.00 15.00 O HETATM 0 HG23 TPO A 336 -3.755 4.581 -7.278 1.00 15.00 H new HETATM 0 HG22 TPO A 336 -5.281 4.955 -6.442 1.00 15.00 H new HETATM 0 HG21 TPO A 336 -4.228 6.275 -7.002 1.00 15.00 H new HETATM 0 HB TPO A 336 -2.496 5.507 -5.504 1.00 15.00 H new HETATM 0 HA TPO A 336 -2.950 4.053 -3.677 1.00 15.00 H new HETATM 0 H TPO A 336 -2.391 3.297 -6.310 1.00 15.00 H new ATOM 60 N VAL A 337 -5.513 2.692 -4.980 1.00 15.00 N ATOM 61 CA VAL A 337 -6.881 2.199 -4.830 1.00 15.00 C ATOM 62 C VAL A 337 -6.948 1.261 -3.749 1.00 15.00 C ATOM 63 O VAL A 337 -7.505 1.546 -2.805 1.00 15.00 O ATOM 64 CB VAL A 337 -7.459 1.647 -6.059 1.00 15.00 C ATOM 65 CG1 VAL A 337 -8.860 1.358 -5.948 1.00 15.00 C ATOM 66 CG2 VAL A 337 -7.294 2.473 -7.206 1.00 15.00 C ATOM 0 H VAL A 337 -5.090 2.335 -5.837 1.00 15.00 H new ATOM 0 HA VAL A 337 -7.499 3.066 -4.597 1.00 15.00 H new ATOM 0 HB VAL A 337 -6.891 0.726 -6.193 1.00 15.00 H new ATOM 0 HG11 VAL A 337 -9.224 0.953 -6.892 1.00 15.00 H new ATOM 0 HG12 VAL A 337 -9.019 0.628 -5.154 1.00 15.00 H new ATOM 0 HG13 VAL A 337 -9.403 2.274 -5.713 1.00 15.00 H new ATOM 0 HG21 VAL A 337 -7.750 1.990 -8.070 1.00 15.00 H new ATOM 0 HG22 VAL A 337 -7.774 3.436 -7.033 1.00 15.00 H new ATOM 0 HG23 VAL A 337 -6.231 2.626 -7.394 1.00 15.00 H new HETATM 68 N SEP A 338 -6.402 0.167 -3.906 1.00 15.00 N HETATM 69 CA SEP A 338 -6.371 -0.832 -2.967 1.00 15.00 C HETATM 70 CB SEP A 338 -6.300 -2.026 -3.627 1.00 15.00 C HETATM 71 OG SEP A 338 -7.356 -2.155 -4.512 1.00 15.00 O HETATM 72 C SEP A 338 -5.270 -0.737 -1.938 1.00 15.00 C HETATM 73 O SEP A 338 -4.702 -1.563 -1.582 1.00 15.00 O HETATM 0 HB3 SEP A 338 -5.355 -2.094 -4.167 1.00 15.00 H new HETATM 0 HB2 SEP A 338 -6.317 -2.846 -2.909 1.00 15.00 H new HETATM 0 HA SEP A 338 -7.285 -0.732 -2.381 1.00 15.00 H new HETATM 0 H SEP A 338 -6.372 -0.065 -4.899 1.00 15.00 H new ATOM 75 N LYS A 339 -5.028 0.306 -1.436 1.00 15.00 N ATOM 76 CA LYS A 339 -4.009 0.567 -0.459 1.00 15.00 C ATOM 77 C LYS A 339 -4.546 0.401 0.933 1.00 15.00 C ATOM 78 O LYS A 339 -5.217 1.235 1.414 1.00 15.00 O ATOM 79 CB LYS A 339 -3.470 1.932 -0.721 1.00 15.00 C ATOM 80 CG LYS A 339 -2.169 2.138 -0.359 1.00 15.00 C ATOM 81 CD LYS A 339 -1.569 3.425 -0.749 1.00 15.00 C ATOM 82 CE LYS A 339 -0.162 3.367 -0.968 1.00 15.00 C ATOM 83 NZ LYS A 339 0.226 2.768 -2.031 1.00 15.00 N ATOM 0 H LYS A 339 -5.556 1.146 -1.674 1.00 15.00 H new ATOM 0 HA LYS A 339 -3.194 -0.152 -0.541 1.00 15.00 H new ATOM 0 HB2 LYS A 339 -3.569 2.143 -1.786 1.00 15.00 H new ATOM 0 HB3 LYS A 339 -4.093 2.655 -0.194 1.00 15.00 H new ATOM 0 HG2 LYS A 339 -2.099 2.044 0.725 1.00 15.00 H new ATOM 0 HG3 LYS A 339 -1.566 1.338 -0.788 1.00 15.00 H new ATOM 0 HD2 LYS A 339 -2.053 3.779 -1.659 1.00 15.00 H new ATOM 0 HD3 LYS A 339 -1.775 4.161 0.029 1.00 15.00 H new ATOM 0 HE2 LYS A 339 0.222 4.387 -0.991 1.00 15.00 H new ATOM 0 HE3 LYS A 339 0.297 2.873 -0.111 1.00 15.00 H new ATOM 0 HZ1 LYS A 339 1.247 2.920 -2.162 1.00 15.00 H new ATOM 0 HZ2 LYS A 339 0.036 1.749 -1.945 1.00 15.00 H new ATOM 0 HZ3 LYS A 339 -0.289 3.148 -2.851 1.00 15.00 H new HETATM 88 N TPO A 340 -4.301 -0.747 1.496 1.00 15.00 N HETATM 89 CA TPO A 340 -4.720 -1.173 2.816 1.00 15.00 C HETATM 90 CB TPO A 340 -5.637 -2.296 2.725 1.00 15.00 C HETATM 91 CG2 TPO A 340 -6.925 -1.894 2.132 1.00 15.00 C HETATM 92 OG1 TPO A 340 -5.075 -3.293 2.031 1.00 15.00 O HETATM 93 C TPO A 340 -3.555 -1.539 3.694 1.00 15.00 C HETATM 94 O TPO A 340 -2.458 -1.170 3.376 1.00 15.00 O HETATM 0 HG23 TPO A 340 -7.385 -1.122 2.749 1.00 15.00 H new HETATM 0 HG22 TPO A 340 -6.757 -1.503 1.128 1.00 15.00 H new HETATM 0 HG21 TPO A 340 -7.587 -2.759 2.079 1.00 15.00 H new HETATM 0 HB TPO A 340 -5.845 -2.650 3.735 1.00 15.00 H new HETATM 0 HA TPO A 340 -5.228 -0.324 3.274 1.00 15.00 H new ATOM 96 N GLU A 341 -3.817 -2.236 4.798 1.00 15.00 N ATOM 97 CA GLU A 341 -2.782 -2.747 5.706 1.00 15.00 C ATOM 98 C GLU A 341 -1.865 -3.771 5.025 1.00 15.00 C ATOM 99 O GLU A 341 -0.661 -3.681 5.207 1.00 15.00 O ATOM 100 CB GLU A 341 -3.433 -3.312 6.970 1.00 15.00 C ATOM 101 CG GLU A 341 -2.456 -3.826 8.024 1.00 15.00 C ATOM 102 CD GLU A 341 -1.458 -2.791 8.500 1.00 15.00 C ATOM 103 OE1 GLU A 341 -1.825 -1.939 9.225 1.00 15.00 O ATOM 104 OE2 GLU A 341 -0.345 -2.886 8.141 1.00 15.00 O ATOM 0 H GLU A 341 -4.765 -2.467 5.094 1.00 15.00 H new ATOM 0 HA GLU A 341 -2.139 -1.915 5.991 1.00 15.00 H new ATOM 0 HB2 GLU A 341 -4.053 -2.536 7.419 1.00 15.00 H new ATOM 0 HB3 GLU A 341 -4.098 -4.127 6.685 1.00 15.00 H new ATOM 0 HG2 GLU A 341 -3.022 -4.190 8.881 1.00 15.00 H new ATOM 0 HG3 GLU A 341 -1.913 -4.678 7.615 1.00 15.00 H new HETATM 106 N TPO A 342 -2.417 -4.672 4.215 1.00 15.00 N HETATM 107 CA TPO A 342 -1.634 -5.640 3.419 1.00 15.00 C HETATM 108 CB TPO A 342 -2.518 -6.642 2.703 1.00 15.00 C HETATM 109 CG2 TPO A 342 -2.924 -7.699 3.447 1.00 15.00 C HETATM 110 OG1 TPO A 342 -3.537 -6.161 2.196 1.00 15.00 O HETATM 111 C TPO A 342 -0.683 -4.945 2.434 1.00 15.00 C HETATM 112 O TPO A 342 0.394 -5.419 2.214 1.00 15.00 O HETATM 0 HG23 TPO A 342 -2.053 -8.253 3.797 1.00 15.00 H new HETATM 0 HG22 TPO A 342 -3.496 -7.343 4.304 1.00 15.00 H new HETATM 0 HG21 TPO A 342 -3.550 -8.353 2.839 1.00 15.00 H new HETATM 0 HB TPO A 342 -1.832 -6.984 1.928 1.00 15.00 H new HETATM 0 HA TPO A 342 -1.022 -6.193 4.132 1.00 15.00 H new HETATM 0 H TPO A 342 -3.435 -4.732 4.234 1.00 15.00 H new HETATM 114 N SEP A 343 -1.103 -3.808 1.891 1.00 15.00 N HETATM 115 CA SEP A 343 -0.271 -2.909 1.077 1.00 15.00 C HETATM 116 CB SEP A 343 -1.160 -1.876 0.400 1.00 15.00 C HETATM 117 OG SEP A 343 -0.978 -1.410 -0.361 1.00 15.00 O HETATM 118 C SEP A 343 0.823 -2.233 1.924 1.00 15.00 C HETATM 119 O SEP A 343 1.941 -2.248 1.537 1.00 15.00 O HETATM 0 HB3 SEP A 343 -2.103 -2.388 0.207 1.00 15.00 H new HETATM 0 HB2 SEP A 343 -1.357 -1.121 1.161 1.00 15.00 H new HETATM 0 HA SEP A 343 0.239 -3.496 0.313 1.00 15.00 H new HETATM 0 H SEP A 343 -2.113 -3.674 1.928 1.00 15.00 H new ATOM 121 N GLN A 344 0.488 -1.711 3.092 1.00 15.00 N ATOM 122 CA GLN A 344 1.420 -1.062 4.045 1.00 15.00 C ATOM 123 C GLN A 344 2.505 -2.012 4.589 1.00 15.00 C ATOM 124 O GLN A 344 3.616 -1.565 4.820 1.00 15.00 O ATOM 125 CB GLN A 344 0.658 -0.440 5.214 1.00 15.00 C ATOM 126 CG GLN A 344 -0.144 0.698 4.904 1.00 15.00 C ATOM 127 CD GLN A 344 0.338 1.852 4.701 1.00 15.00 C ATOM 128 OE1 GLN A 344 0.517 2.490 5.446 1.00 15.00 O ATOM 129 NE2 GLN A 344 0.512 2.119 3.674 1.00 15.00 N ATOM 0 H GLN A 344 -0.474 -1.720 3.431 1.00 15.00 H new ATOM 0 HA GLN A 344 1.929 -0.285 3.474 1.00 15.00 H new ATOM 0 HB2 GLN A 344 0.015 -1.204 5.650 1.00 15.00 H new ATOM 0 HB3 GLN A 344 1.379 -0.154 5.980 1.00 15.00 H new ATOM 0 HG2 GLN A 344 -0.713 0.440 4.011 1.00 15.00 H new ATOM 0 HG3 GLN A 344 -0.860 0.802 5.719 1.00 15.00 H new ATOM 0 HE21 GLN A 344 0.320 1.446 2.932 1.00 15.00 H new ATOM 0 HE22 GLN A 344 0.869 3.046 3.441 1.00 15.00 H new ATOM 133 N VAL A 345 2.181 -3.298 4.760 1.00 15.00 N ATOM 134 CA VAL A 345 3.107 -4.361 5.216 1.00 15.00 C ATOM 135 C VAL A 345 4.289 -4.574 4.249 1.00 15.00 C ATOM 136 O VAL A 345 5.398 -4.805 4.705 1.00 15.00 O ATOM 137 CB VAL A 345 2.341 -5.656 5.508 1.00 15.00 C ATOM 138 CG1 VAL A 345 2.891 -6.653 5.858 1.00 15.00 C ATOM 139 CG2 VAL A 345 1.513 -5.684 6.372 1.00 15.00 C ATOM 0 H VAL A 345 1.239 -3.647 4.581 1.00 15.00 H new ATOM 0 HA VAL A 345 3.557 -4.027 6.151 1.00 15.00 H new ATOM 0 HB VAL A 345 2.002 -5.637 4.472 1.00 15.00 H new ATOM 0 HG11 VAL A 345 2.154 -7.442 6.006 1.00 15.00 H new ATOM 0 HG12 VAL A 345 3.605 -6.962 5.094 1.00 15.00 H new ATOM 0 HG13 VAL A 345 3.418 -6.468 6.794 1.00 15.00 H new ATOM 0 HG21 VAL A 345 1.081 -6.683 6.429 1.00 15.00 H new ATOM 0 HG22 VAL A 345 1.975 -5.433 7.327 1.00 15.00 H new ATOM 0 HG23 VAL A 345 0.728 -4.962 6.147 1.00 15.00 H new ATOM 141 N ALA A 346 4.052 -4.423 2.948 1.00 15.00 N ATOM 142 CA ALA A 346 5.086 -4.607 1.910 1.00 15.00 C ATOM 143 C ALA A 346 6.310 -3.686 2.072 1.00 15.00 C ATOM 144 O ALA A 346 7.403 -4.148 1.771 1.00 15.00 O ATOM 145 CB ALA A 346 4.468 -4.535 0.516 1.00 15.00 C ATOM 0 H ALA A 346 3.138 -4.169 2.574 1.00 15.00 H new ATOM 0 HA ALA A 346 5.490 -5.610 2.047 1.00 15.00 H new ATOM 0 HB1 ALA A 346 5.246 -4.673 -0.235 1.00 15.00 H new ATOM 0 HB2 ALA A 346 3.718 -5.319 0.409 1.00 15.00 H new ATOM 0 HB3 ALA A 346 3.998 -3.562 0.376 1.00 15.00 H new ATOM 147 N PRO A 347 6.159 -2.416 2.484 1.00 15.00 N ATOM 148 CA PRO A 347 7.290 -1.654 3.033 1.00 15.00 C ATOM 149 C PRO A 347 7.522 -1.848 4.531 1.00 15.00 C ATOM 150 O PRO A 347 8.655 -2.005 4.927 1.00 15.00 O ATOM 151 CB PRO A 347 6.997 -0.215 2.683 1.00 15.00 C ATOM 152 CG PRO A 347 5.610 -0.115 2.386 1.00 15.00 C ATOM 153 CD PRO A 347 5.126 -1.484 2.006 1.00 15.00 C ATOM 0 HA PRO A 347 8.226 -2.009 2.601 1.00 15.00 H new ATOM 0 HB2 PRO A 347 7.258 0.441 3.513 1.00 15.00 H new ATOM 0 HB3 PRO A 347 7.595 0.100 1.828 1.00 15.00 H new ATOM 0 HG2 PRO A 347 5.060 0.259 3.249 1.00 15.00 H new ATOM 0 HG3 PRO A 347 5.443 0.590 1.571 1.00 15.00 H new ATOM 0 HD2 PRO A 347 4.161 -1.700 2.465 1.00 15.00 H new ATOM 0 HD3 PRO A 347 4.992 -1.567 0.927 1.00 15.00 H new ATOM 154 N ALA A 348 6.465 -1.836 5.336 1.00 15.00 N ATOM 155 CA ALA A 348 6.532 -1.965 6.797 1.00 15.00 C ATOM 156 C ALA A 348 5.413 -2.716 7.366 1.00 15.00 C ATOM 157 O ALA A 348 5.666 -3.804 7.753 1.00 15.00 O ATOM 158 CB ALA A 348 6.618 -0.651 7.439 1.00 15.00 C ATOM 159 OXT ALA A 348 4.337 -2.193 7.437 1.00 15.00 O ATOM 0 H ALA A 348 5.512 -1.734 4.987 1.00 15.00 H new ATOM 0 HA ALA A 348 7.439 -2.534 7.000 1.00 15.00 H new ATOM 0 HB1 ALA A 348 6.666 -0.777 8.521 1.00 15.00 H new ATOM 0 HB2 ALA A 348 7.514 -0.135 7.093 1.00 15.00 H new ATOM 0 HB3 ALA A 348 5.738 -0.062 7.181 1.00 15.00 H new TER 161 ALA A 348