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+ 157:sc= -0.513 (180deg=-1.03) USER MOD Single : A 344 GLN : amide:sc= -0.795 K(o=-0.8,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.924 8.455 -1.210 1.00 99.99 N ATOM 2 CA ASP A 330 3.201 8.245 -1.904 1.00 99.99 C ATOM 3 C ASP A 330 4.332 7.793 -0.958 1.00 99.99 C ATOM 4 O ASP A 330 5.504 8.127 -1.143 1.00 99.99 O ATOM 5 CB ASP A 330 3.571 9.502 -2.717 1.00 99.99 C ATOM 6 CG ASP A 330 3.768 10.759 -1.866 1.00 99.99 C ATOM 7 OD1 ASP A 330 4.917 10.966 -1.415 1.00 99.99 O ATOM 8 OD2 ASP A 330 2.770 11.493 -1.689 1.00 99.99 O ATOM 0 HA ASP A 330 3.072 7.416 -2.600 1.00 99.99 H new ATOM 0 HB2 ASP A 330 4.487 9.305 -3.274 1.00 99.99 H new ATOM 0 HB3 ASP A 330 2.787 9.691 -3.450 1.00 99.99 H new ATOM 12 N ASP A 331 3.951 6.956 0.008 1.00 99.99 N ATOM 13 CA ASP A 331 4.879 6.331 0.966 1.00 99.99 C ATOM 14 C ASP A 331 5.068 4.863 0.556 1.00 99.99 C ATOM 15 O ASP A 331 6.102 4.508 -0.006 1.00 99.99 O ATOM 16 CB ASP A 331 4.416 6.549 2.420 1.00 99.99 C ATOM 17 CG ASP A 331 2.953 6.194 2.723 1.00 99.99 C ATOM 18 OD1 ASP A 331 2.091 7.063 2.468 1.00 99.99 O ATOM 19 OD2 ASP A 331 2.731 5.094 3.277 1.00 99.99 O ATOM 0 H ASP A 331 2.978 6.686 0.153 1.00 99.99 H new ATOM 0 HA ASP A 331 5.860 6.805 0.934 1.00 99.99 H new ATOM 0 HB2 ASP A 331 5.055 5.958 3.076 1.00 99.99 H new ATOM 0 HB3 ASP A 331 4.576 7.596 2.678 1.00 99.99 H new ATOM 21 N GLU A 332 4.042 4.056 0.824 1.00 99.99 N ATOM 22 CA GLU A 332 3.860 2.710 0.264 1.00 99.99 C ATOM 23 C GLU A 332 3.556 2.880 -1.234 1.00 99.99 C ATOM 24 O GLU A 332 2.855 3.812 -1.635 1.00 99.99 O ATOM 25 CB GLU A 332 2.697 2.111 1.062 1.00 99.99 C ATOM 26 CG GLU A 332 2.401 0.632 0.821 1.00 99.99 C ATOM 27 CD GLU A 332 1.622 0.364 -0.467 1.00 99.99 C ATOM 28 OE1 GLU A 332 0.469 0.840 -0.543 1.00 99.99 O ATOM 29 OE2 GLU A 332 2.176 -0.371 -1.311 1.00 99.99 O ATOM 0 H GLU A 332 3.289 4.326 1.456 1.00 99.99 H new ATOM 0 HA GLU A 332 4.724 2.050 0.339 1.00 99.99 H new ATOM 0 HB2 GLU A 332 2.903 2.250 2.123 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.796 2.682 0.835 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.342 0.083 0.787 1.00 99.99 H new ATOM 0 HG3 GLU A 332 1.834 0.241 1.666 1.00 99.99 H new ATOM 31 N ALA A 333 4.118 1.976 -2.037 1.00 99.99 N ATOM 32 CA ALA A 333 4.116 2.067 -3.509 1.00 99.99 C ATOM 33 C ALA A 333 2.729 2.241 -4.154 1.00 99.99 C ATOM 34 O ALA A 333 2.489 3.291 -4.746 1.00 99.99 O ATOM 35 CB ALA A 333 4.859 0.865 -4.100 1.00 99.99 C ATOM 0 H ALA A 333 4.596 1.146 -1.685 1.00 99.99 H new ATOM 0 HA ALA A 333 4.639 2.992 -3.753 1.00 99.99 H new ATOM 0 HB1 ALA A 333 4.856 0.934 -5.188 1.00 99.99 H new ATOM 0 HB2 ALA A 333 5.888 0.860 -3.739 1.00 99.99 H new ATOM 0 HB3 ALA A 333 4.363 -0.056 -3.794 1.00 99.99 H new HETATM 37 N SEP A 334 1.847 1.248 -3.956 1.00 99.99 N HETATM 38 CA SEP A 334 0.508 1.111 -4.569 1.00 99.99 C HETATM 39 CB SEP A 334 -0.443 0.376 -3.611 1.00 99.99 C HETATM 40 OG SEP A 334 0.006 -0.960 -3.368 1.00 99.99 O HETATM 41 C SEP A 334 -0.120 2.400 -5.133 1.00 99.99 C HETATM 42 O SEP A 334 0.080 2.692 -6.312 1.00 99.99 O HETATM 0 HB3 SEP A 334 -0.507 0.919 -2.668 1.00 99.99 H new HETATM 0 HB2 SEP A 334 -1.447 0.355 -4.035 1.00 99.99 H new HETATM 0 HA SEP A 334 0.669 0.510 -5.464 1.00 99.99 H new HETATM 0 H SEP A 334 2.021 0.875 -3.023 1.00 99.99 H new HETATM 44 N TPO A 335 -0.828 3.143 -4.274 1.00 99.99 N HETATM 45 CA TPO A 335 -1.533 4.411 -4.571 1.00 99.99 C HETATM 46 CB TPO A 335 -2.408 4.313 -5.846 1.00 99.99 C HETATM 47 CG2 TPO A 335 -3.594 3.349 -5.732 1.00 99.99 C HETATM 48 OG1 TPO A 335 -2.852 5.613 -6.245 1.00 99.99 O HETATM 49 C TPO A 335 -2.342 4.823 -3.325 1.00 99.99 C HETATM 50 O TPO A 335 -2.506 4.038 -2.387 1.00 99.99 O HETATM 0 HG23 TPO A 335 -3.227 2.344 -5.522 1.00 99.99 H new HETATM 0 HG22 TPO A 335 -4.249 3.672 -4.923 1.00 99.99 H new HETATM 0 HG21 TPO A 335 -4.150 3.344 -6.669 1.00 99.99 H new HETATM 0 HB TPO A 335 -1.763 3.887 -6.614 1.00 99.99 H new HETATM 0 HA TPO A 335 -0.802 5.188 -4.793 1.00 99.99 H new HETATM 52 N TPO A 336 -2.836 6.062 -3.342 1.00 99.99 N HETATM 53 CA TPO A 336 -3.699 6.612 -2.278 1.00 99.99 C HETATM 54 CB TPO A 336 -3.901 8.133 -2.463 1.00 99.99 C HETATM 55 CG2 TPO A 336 -4.489 8.547 -3.820 1.00 99.99 C HETATM 56 OG1 TPO A 336 -4.699 8.644 -1.390 1.00 99.99 O HETATM 57 C TPO A 336 -5.027 5.843 -2.137 1.00 99.99 C HETATM 58 O TPO A 336 -5.395 5.477 -1.022 1.00 99.99 O HETATM 0 HG23 TPO A 336 -3.824 8.220 -4.620 1.00 99.99 H new HETATM 0 HG22 TPO A 336 -5.467 8.084 -3.949 1.00 99.99 H new HETATM 0 HG21 TPO A 336 -4.594 9.631 -3.856 1.00 99.99 H new HETATM 0 HB TPO A 336 -2.904 8.573 -2.445 1.00 99.99 H new HETATM 0 HA TPO A 336 -3.182 6.469 -1.329 1.00 99.99 H new HETATM 0 H TPO A 336 -2.464 6.677 -4.066 1.00 99.99 H new ATOM 60 N VAL A 337 -5.651 5.523 -3.276 1.00 99.99 N ATOM 61 CA VAL A 337 -6.960 4.840 -3.338 1.00 99.99 C ATOM 62 C VAL A 337 -6.818 3.409 -2.794 1.00 99.99 C ATOM 63 O VAL A 337 -7.385 3.108 -1.743 1.00 99.99 O ATOM 64 CB VAL A 337 -7.556 4.880 -4.765 1.00 99.99 C ATOM 65 CG1 VAL A 337 -8.940 4.219 -4.831 1.00 99.99 C ATOM 66 CG2 VAL A 337 -7.687 6.315 -5.286 1.00 99.99 C ATOM 0 H VAL A 337 -5.261 5.731 -4.195 1.00 99.99 H new ATOM 0 HA VAL A 337 -7.672 5.371 -2.706 1.00 99.99 H new ATOM 0 HB VAL A 337 -6.858 4.323 -5.391 1.00 99.99 H new ATOM 0 HG11 VAL A 337 -9.319 4.270 -5.852 1.00 99.99 H new ATOM 0 HG12 VAL A 337 -8.860 3.176 -4.526 1.00 99.99 H new ATOM 0 HG13 VAL A 337 -9.625 4.741 -4.163 1.00 99.99 H new ATOM 0 HG21 VAL A 337 -8.109 6.300 -6.291 1.00 99.99 H new ATOM 0 HG22 VAL A 337 -8.342 6.884 -4.626 1.00 99.99 H new ATOM 0 HG23 VAL A 337 -6.703 6.784 -5.313 1.00 99.99 H new HETATM 68 N SEP A 338 -6.133 2.558 -3.564 1.00 99.99 N HETATM 69 CA SEP A 338 -5.854 1.161 -3.188 1.00 99.99 C HETATM 70 CB SEP A 338 -5.550 0.335 -4.447 1.00 99.99 C HETATM 71 OG SEP A 338 -6.649 0.374 -5.362 1.00 99.99 O HETATM 72 C SEP A 338 -4.683 1.124 -2.191 1.00 99.99 C HETATM 73 O SEP A 338 -3.523 0.906 -2.546 1.00 99.99 O HETATM 0 HB3 SEP A 338 -4.654 0.721 -4.932 1.00 99.99 H new HETATM 0 HB2 SEP A 338 -5.341 -0.698 -4.167 1.00 99.99 H new HETATM 0 HA SEP A 338 -6.727 0.723 -2.704 1.00 99.99 H new HETATM 0 H SEP A 338 -6.104 2.838 -4.544 1.00 99.99 H new ATOM 75 N LYS A 339 -5.032 1.476 -0.955 1.00 99.99 N ATOM 76 CA LYS A 339 -4.100 1.493 0.180 1.00 99.99 C ATOM 77 C LYS A 339 -4.779 0.826 1.378 1.00 99.99 C ATOM 78 O LYS A 339 -5.805 1.283 1.884 1.00 99.99 O ATOM 79 CB LYS A 339 -3.692 2.930 0.504 1.00 99.99 C ATOM 80 CG LYS A 339 -2.257 2.962 1.029 1.00 99.99 C ATOM 81 CD LYS A 339 -1.774 4.407 1.141 1.00 99.99 C ATOM 82 CE LYS A 339 -0.253 4.502 0.986 1.00 99.99 C ATOM 83 NZ LYS A 339 0.161 4.081 -0.362 1.00 99.99 N ATOM 0 H LYS A 339 -5.979 1.761 -0.707 1.00 99.99 H new ATOM 0 HA LYS A 339 -3.193 0.942 -0.068 1.00 99.99 H new ATOM 0 HB2 LYS A 339 -3.775 3.550 -0.389 1.00 99.99 H new ATOM 0 HB3 LYS A 339 -4.369 3.350 1.248 1.00 99.99 H new ATOM 0 HG2 LYS A 339 -2.207 2.476 2.004 1.00 99.99 H new ATOM 0 HG3 LYS A 339 -1.604 2.402 0.360 1.00 99.99 H new ATOM 0 HD2 LYS A 339 -2.258 5.014 0.376 1.00 99.99 H new ATOM 0 HD3 LYS A 339 -2.069 4.817 2.107 1.00 99.99 H new ATOM 0 HE2 LYS A 339 0.073 5.526 1.168 1.00 99.99 H new ATOM 0 HE3 LYS A 339 0.233 3.875 1.733 1.00 99.99 H new ATOM 0 HZ1 LYS A 339 1.086 4.500 -0.588 1.00 99.99 H new ATOM 0 HZ2 LYS A 339 0.234 3.044 -0.395 1.00 99.99 H new ATOM 0 HZ3 LYS A 339 -0.543 4.401 -1.057 1.00 99.99 H new HETATM 88 N TPO A 340 -4.214 -0.330 1.698 1.00 99.99 N HETATM 89 CA TPO A 340 -4.676 -1.243 2.759 1.00 99.99 C HETATM 90 CB TPO A 340 -5.164 -2.561 2.136 1.00 99.99 C HETATM 91 CG2 TPO A 340 -6.556 -2.413 1.517 1.00 99.99 C HETATM 92 OG1 TPO A 340 -4.218 -3.044 1.173 1.00 99.99 O HETATM 93 C TPO A 340 -3.524 -1.527 3.731 1.00 99.99 C HETATM 94 O TPO A 340 -2.372 -1.213 3.439 1.00 99.99 O HETATM 0 HG23 TPO A 340 -7.267 -2.114 2.287 1.00 99.99 H new HETATM 0 HG22 TPO A 340 -6.528 -1.654 0.735 1.00 99.99 H new HETATM 0 HG21 TPO A 340 -6.866 -3.365 1.087 1.00 99.99 H new HETATM 0 HB TPO A 340 -5.245 -3.297 2.936 1.00 99.99 H new HETATM 0 HA TPO A 340 -5.499 -0.777 3.300 1.00 99.99 H new ATOM 96 N GLU A 341 -3.863 -2.098 4.891 1.00 99.99 N ATOM 97 CA GLU A 341 -2.852 -2.606 5.842 1.00 99.99 C ATOM 98 C GLU A 341 -1.980 -3.685 5.181 1.00 99.99 C ATOM 99 O GLU A 341 -0.764 -3.661 5.353 1.00 99.99 O ATOM 100 CB GLU A 341 -3.535 -3.130 7.116 1.00 99.99 C ATOM 101 CG GLU A 341 -2.573 -3.708 8.169 1.00 99.99 C ATOM 102 CD GLU A 341 -1.500 -2.714 8.632 1.00 99.99 C ATOM 103 OE1 GLU A 341 -1.790 -1.975 9.597 1.00 99.99 O ATOM 104 OE2 GLU A 341 -0.406 -2.737 8.028 1.00 99.99 O ATOM 0 H GLU A 341 -4.827 -2.223 5.200 1.00 99.99 H new ATOM 0 HA GLU A 341 -2.194 -1.786 6.129 1.00 99.99 H new ATOM 0 HB2 GLU A 341 -4.102 -2.317 7.569 1.00 99.99 H new ATOM 0 HB3 GLU A 341 -4.252 -3.902 6.836 1.00 99.99 H new ATOM 0 HG2 GLU A 341 -3.149 -4.037 9.034 1.00 99.99 H new ATOM 0 HG3 GLU A 341 -2.085 -4.591 7.757 1.00 99.99 H new HETATM 106 N TPO A 342 -2.605 -4.528 4.354 1.00 99.99 N HETATM 107 CA TPO A 342 -1.914 -5.560 3.555 1.00 99.99 C HETATM 108 CB TPO A 342 -2.904 -6.471 2.808 1.00 99.99 C HETATM 109 CG2 TPO A 342 -3.341 -7.645 3.687 1.00 99.99 C HETATM 110 OG1 TPO A 342 -4.023 -5.740 2.300 1.00 99.99 O HETATM 111 C TPO A 342 -0.855 -4.996 2.596 1.00 99.99 C HETATM 112 O TPO A 342 0.243 -5.549 2.534 1.00 99.99 O HETATM 0 HG23 TPO A 342 -2.468 -8.234 3.967 1.00 99.99 H new HETATM 0 HG22 TPO A 342 -3.826 -7.265 4.586 1.00 99.99 H new HETATM 0 HG21 TPO A 342 -4.040 -8.273 3.135 1.00 99.99 H new HETATM 0 HB TPO A 342 -2.383 -6.883 1.944 1.00 99.99 H new HETATM 0 HA TPO A 342 -1.374 -6.166 4.283 1.00 99.99 H new HETATM 0 H TPO A 342 -3.624 -4.486 4.361 1.00 99.99 H new HETATM 114 N SEP A 343 -1.164 -3.878 1.931 1.00 99.99 N HETATM 115 CA SEP A 343 -0.192 -3.197 1.052 1.00 99.99 C HETATM 116 CB SEP A 343 -0.873 -2.307 0.002 1.00 99.99 C HETATM 117 OG SEP A 343 -1.569 -1.204 0.586 1.00 99.99 O HETATM 118 C SEP A 343 0.876 -2.425 1.845 1.00 99.99 C HETATM 119 O SEP A 343 2.034 -2.403 1.433 1.00 99.99 O HETATM 0 HB3 SEP A 343 -0.122 -1.931 -0.693 1.00 99.99 H new HETATM 0 HB2 SEP A 343 -1.573 -2.907 -0.579 1.00 99.99 H new HETATM 0 HA SEP A 343 0.326 -3.987 0.508 1.00 99.99 H new HETATM 0 H SEP A 343 -2.164 -3.728 1.798 1.00 99.99 H new ATOM 121 N GLN A 344 0.470 -1.861 2.990 1.00 99.99 N ATOM 122 CA GLN A 344 1.352 -1.185 3.962 1.00 99.99 C ATOM 123 C GLN A 344 2.468 -2.097 4.489 1.00 99.99 C ATOM 124 O GLN A 344 3.539 -1.598 4.824 1.00 99.99 O ATOM 125 CB GLN A 344 0.544 -0.666 5.157 1.00 99.99 C ATOM 126 CG GLN A 344 -0.218 0.633 4.879 1.00 99.99 C ATOM 127 CD GLN A 344 0.702 1.858 4.851 1.00 99.99 C ATOM 128 OE1 GLN A 344 1.362 2.186 5.835 1.00 99.99 O ATOM 129 NE2 GLN A 344 0.683 2.547 3.715 1.00 99.99 N ATOM 0 H GLN A 344 -0.509 -1.860 3.278 1.00 99.99 H new ATOM 0 HA GLN A 344 1.813 -0.357 3.423 1.00 99.99 H new ATOM 0 HB2 GLN A 344 -0.167 -1.434 5.462 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.220 -0.506 5.997 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -0.736 0.549 3.923 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -0.982 0.773 5.644 1.00 99.99 H new ATOM 0 HE21 GLN A 344 0.115 2.224 2.932 1.00 99.99 H new ATOM 0 HE22 GLN A 344 1.237 3.399 3.626 1.00 99.99 H new ATOM 133 N VAL A 345 2.181 -3.402 4.563 1.00 99.99 N ATOM 134 CA VAL A 345 3.130 -4.451 4.991 1.00 99.99 C ATOM 135 C VAL A 345 4.361 -4.524 4.066 1.00 99.99 C ATOM 136 O VAL A 345 5.469 -4.738 4.561 1.00 99.99 O ATOM 137 CB VAL A 345 2.396 -5.805 5.124 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.325 -6.987 5.432 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.362 -5.749 6.254 1.00 99.99 C ATOM 0 H VAL A 345 1.262 -3.773 4.322 1.00 99.99 H new ATOM 0 HA VAL A 345 3.520 -4.190 5.975 1.00 99.99 H new ATOM 0 HB VAL A 345 1.933 -5.967 4.151 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.737 -7.901 5.511 1.00 99.99 H new ATOM 0 HG12 VAL A 345 4.056 -7.094 4.631 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.843 -6.807 6.374 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.856 -6.711 6.332 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.864 -5.526 7.196 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.630 -4.970 6.039 1.00 99.99 H new ATOM 141 N ALA A 346 4.160 -4.263 2.771 1.00 99.99 N ATOM 142 CA ALA A 346 5.218 -4.361 1.749 1.00 99.99 C ATOM 143 C ALA A 346 6.459 -3.488 2.030 1.00 99.99 C ATOM 144 O ALA A 346 7.555 -3.935 1.688 1.00 99.99 O ATOM 145 CB ALA A 346 4.639 -4.132 0.346 1.00 99.99 C ATOM 0 H ALA A 346 3.256 -3.976 2.396 1.00 99.99 H new ATOM 0 HA ALA A 346 5.598 -5.382 1.800 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.436 -4.209 -0.394 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.878 -4.885 0.139 1.00 99.99 H new ATOM 0 HB3 ALA A 346 4.191 -3.140 0.295 1.00 99.99 H new ATOM 147 N PRO A 347 6.325 -2.275 2.595 1.00 99.99 N ATOM 148 CA PRO A 347 7.473 -1.620 3.254 1.00 99.99 C ATOM 149 C PRO A 347 7.559 -1.880 4.771 1.00 99.99 C ATOM 150 O PRO A 347 8.654 -2.123 5.279 1.00 99.99 O ATOM 151 CB PRO A 347 7.326 -0.134 2.923 1.00 99.99 C ATOM 152 CG PRO A 347 5.815 0.059 2.813 1.00 99.99 C ATOM 153 CD PRO A 347 5.332 -1.255 2.195 1.00 99.99 C ATOM 0 HA PRO A 347 8.412 -2.033 2.885 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.755 0.495 3.703 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.832 0.122 1.992 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.361 0.235 3.788 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.564 0.914 2.185 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.337 -1.515 2.556 1.00 99.99 H new ATOM 0 HD3 PRO A 347 5.267 -1.177 1.110 1.00 99.99 H new ATOM 154 N ALA A 348 6.413 -1.831 5.460 1.00 99.99 N ATOM 155 CA ALA A 348 6.315 -2.024 6.918 1.00 99.99 C ATOM 156 C ALA A 348 5.150 -2.963 7.273 1.00 99.99 C ATOM 157 O ALA A 348 5.447 -4.165 7.436 1.00 99.99 O ATOM 158 CB ALA A 348 6.198 -0.663 7.614 1.00 99.99 C ATOM 159 OXT ALA A 348 3.989 -2.494 7.364 1.00 99.99 O ATOM 0 H ALA A 348 5.512 -1.654 5.017 1.00 99.99 H new ATOM 0 HA ALA A 348 7.223 -2.507 7.278 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.126 -0.810 8.692 1.00 99.99 H new ATOM 0 HB2 ALA A 348 7.079 -0.062 7.388 1.00 99.99 H new ATOM 0 HB3 ALA A 348 5.306 -0.148 7.258 1.00 99.99 H new TER 161 ALA A 348