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+ -160:sc= -1.91! (180deg=-3.19!) USER MOD Single : A 344 GLN : amide:sc= 0.46 K(o=0.46,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 3.022 6.647 -2.558 1.00 99.99 N ATOM 2 CA ASP A 330 4.396 6.279 -2.984 1.00 99.99 C ATOM 3 C ASP A 330 5.240 5.384 -2.046 1.00 99.99 C ATOM 4 O ASP A 330 6.045 4.592 -2.526 1.00 99.99 O ATOM 5 CB ASP A 330 5.195 7.518 -3.412 1.00 99.99 C ATOM 6 CG ASP A 330 5.172 8.623 -2.355 1.00 99.99 C ATOM 7 OD1 ASP A 330 5.812 8.412 -1.303 1.00 99.99 O ATOM 8 OD2 ASP A 330 4.393 9.578 -2.557 1.00 99.99 O ATOM 0 HA ASP A 330 4.202 5.622 -3.832 1.00 99.99 H new ATOM 0 HB2 ASP A 330 6.228 7.230 -3.610 1.00 99.99 H new ATOM 0 HB3 ASP A 330 4.787 7.905 -4.346 1.00 99.99 H new ATOM 12 N ASP A 331 5.017 5.498 -0.732 1.00 99.99 N ATOM 13 CA ASP A 331 5.654 4.633 0.293 1.00 99.99 C ATOM 14 C ASP A 331 5.546 3.119 0.012 1.00 99.99 C ATOM 15 O ASP A 331 6.429 2.350 0.377 1.00 99.99 O ATOM 16 CB ASP A 331 5.128 4.968 1.700 1.00 99.99 C ATOM 17 CG ASP A 331 3.599 4.953 1.795 1.00 99.99 C ATOM 18 OD1 ASP A 331 3.023 6.033 1.530 1.00 99.99 O ATOM 19 OD2 ASP A 331 3.042 3.839 1.871 1.00 99.99 O ATOM 0 H ASP A 331 4.386 6.195 -0.337 1.00 99.99 H new ATOM 0 HA ASP A 331 6.718 4.862 0.240 1.00 99.99 H new ATOM 0 HB2 ASP A 331 5.536 4.252 2.413 1.00 99.99 H new ATOM 0 HB3 ASP A 331 5.494 5.952 1.992 1.00 99.99 H new ATOM 21 N GLU A 332 4.439 2.728 -0.610 1.00 99.99 N ATOM 22 CA GLU A 332 4.233 1.372 -1.148 1.00 99.99 C ATOM 23 C GLU A 332 4.192 1.489 -2.681 1.00 99.99 C ATOM 24 O GLU A 332 3.227 1.995 -3.253 1.00 99.99 O ATOM 25 CB GLU A 332 2.918 0.831 -0.569 1.00 99.99 C ATOM 26 CG GLU A 332 2.707 -0.669 -0.790 1.00 99.99 C ATOM 27 CD GLU A 332 2.550 -1.068 -2.257 1.00 99.99 C ATOM 28 OE1 GLU A 332 1.546 -0.662 -2.887 1.00 99.99 O ATOM 29 OE2 GLU A 332 3.513 -1.680 -2.764 1.00 99.99 O ATOM 0 H GLU A 332 3.643 3.347 -0.761 1.00 99.99 H new ATOM 0 HA GLU A 332 5.031 0.681 -0.875 1.00 99.99 H new ATOM 0 HB2 GLU A 332 2.893 1.037 0.501 1.00 99.99 H new ATOM 0 HB3 GLU A 332 2.086 1.374 -1.017 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.553 -1.210 -0.366 1.00 99.99 H new ATOM 0 HG3 GLU A 332 1.819 -0.985 -0.242 1.00 99.99 H new ATOM 31 N ALA A 333 5.235 0.952 -3.307 1.00 99.99 N ATOM 32 CA ALA A 333 5.475 1.064 -4.764 1.00 99.99 C ATOM 33 C ALA A 333 4.326 0.643 -5.701 1.00 99.99 C ATOM 34 O ALA A 333 3.923 1.436 -6.550 1.00 99.99 O ATOM 35 CB ALA A 333 6.747 0.288 -5.114 1.00 99.99 C ATOM 0 H ALA A 333 5.954 0.417 -2.820 1.00 99.99 H new ATOM 0 HA ALA A 333 5.571 2.134 -4.948 1.00 99.99 H new ATOM 0 HB1 ALA A 333 6.935 0.362 -6.185 1.00 99.99 H new ATOM 0 HB2 ALA A 333 7.591 0.708 -4.567 1.00 99.99 H new ATOM 0 HB3 ALA A 333 6.621 -0.759 -4.840 1.00 99.99 H new HETATM 37 N SEP A 334 3.721 -0.517 -5.443 1.00 99.99 N HETATM 38 CA SEP A 334 2.701 -1.139 -6.323 1.00 99.99 C HETATM 39 CB SEP A 334 2.197 -2.457 -5.724 1.00 99.99 C HETATM 40 OG SEP A 334 3.304 -3.316 -5.435 1.00 99.99 O HETATM 41 C SEP A 334 1.483 -0.272 -6.676 1.00 99.99 C HETATM 42 O SEP A 334 1.006 -0.338 -7.808 1.00 99.99 O HETATM 0 HB3 SEP A 334 1.631 -2.260 -4.813 1.00 99.99 H new HETATM 0 HB2 SEP A 334 1.518 -2.947 -6.421 1.00 99.99 H new HETATM 0 HA SEP A 334 3.240 -1.293 -7.258 1.00 99.99 H new HETATM 0 H SEP A 334 3.991 -0.975 -4.573 1.00 99.99 H new HETATM 44 N TPO A 335 0.930 0.440 -5.690 1.00 99.99 N HETATM 45 CA TPO A 335 -0.210 1.369 -5.892 1.00 99.99 C HETATM 46 CB TPO A 335 -1.477 0.675 -6.450 1.00 99.99 C HETATM 47 CG2 TPO A 335 -1.968 -0.503 -5.599 1.00 99.99 C HETATM 48 OG1 TPO A 335 -2.528 1.631 -6.657 1.00 99.99 O HETATM 49 C TPO A 335 -0.570 2.189 -4.650 1.00 99.99 C HETATM 50 O TPO A 335 -0.643 1.682 -3.531 1.00 99.99 O HETATM 0 HG23 TPO A 335 -1.186 -1.260 -5.540 1.00 99.99 H new HETATM 0 HG22 TPO A 335 -2.209 -0.152 -4.596 1.00 99.99 H new HETATM 0 HG21 TPO A 335 -2.858 -0.936 -6.056 1.00 99.99 H new HETATM 0 HB TPO A 335 -1.186 0.245 -7.408 1.00 99.99 H new HETATM 0 HA TPO A 335 0.158 2.063 -6.648 1.00 99.99 H new HETATM 52 N TPO A 336 -0.806 3.468 -4.922 1.00 99.99 N HETATM 53 CA TPO A 336 -1.396 4.424 -3.957 1.00 99.99 C HETATM 54 CB TPO A 336 -1.151 5.886 -4.388 1.00 99.99 C HETATM 55 CG2 TPO A 336 -1.781 6.275 -5.733 1.00 99.99 C HETATM 56 OG1 TPO A 336 -1.586 6.758 -3.345 1.00 99.99 O HETATM 57 C TPO A 336 -2.882 4.143 -3.655 1.00 99.99 C HETATM 58 O TPO A 336 -3.266 4.043 -2.493 1.00 99.99 O HETATM 0 HG23 TPO A 336 -1.374 5.643 -6.522 1.00 99.99 H new HETATM 0 HG22 TPO A 336 -2.861 6.140 -5.681 1.00 99.99 H new HETATM 0 HG21 TPO A 336 -1.556 7.319 -5.952 1.00 99.99 H new HETATM 0 HB TPO A 336 -0.078 5.988 -4.552 1.00 99.99 H new HETATM 0 HA TPO A 336 -0.874 4.271 -3.013 1.00 99.99 H new HETATM 0 H TPO A 336 -0.314 3.813 -5.746 1.00 99.99 H new ATOM 60 N VAL A 337 -3.594 3.686 -4.686 1.00 99.99 N ATOM 61 CA VAL A 337 -5.064 3.490 -4.658 1.00 99.99 C ATOM 62 C VAL A 337 -5.453 2.433 -3.606 1.00 99.99 C ATOM 63 O VAL A 337 -6.238 2.707 -2.702 1.00 99.99 O ATOM 64 CB VAL A 337 -5.590 3.111 -6.062 1.00 99.99 C ATOM 65 CG1 VAL A 337 -7.114 2.937 -6.090 1.00 99.99 C ATOM 66 CG2 VAL A 337 -5.208 4.154 -7.117 1.00 99.99 C ATOM 0 H VAL A 337 -3.171 3.435 -5.580 1.00 99.99 H new ATOM 0 HA VAL A 337 -5.533 4.431 -4.370 1.00 99.99 H new ATOM 0 HB VAL A 337 -5.116 2.158 -6.298 1.00 99.99 H new ATOM 0 HG11 VAL A 337 -7.431 2.671 -7.098 1.00 99.99 H new ATOM 0 HG12 VAL A 337 -7.403 2.145 -5.398 1.00 99.99 H new ATOM 0 HG13 VAL A 337 -7.592 3.870 -5.793 1.00 99.99 H new ATOM 0 HG21 VAL A 337 -5.597 3.849 -8.088 1.00 99.99 H new ATOM 0 HG22 VAL A 337 -5.632 5.120 -6.844 1.00 99.99 H new ATOM 0 HG23 VAL A 337 -4.122 4.236 -7.171 1.00 99.99 H new HETATM 68 N SEP A 338 -4.768 1.292 -3.659 1.00 99.99 N HETATM 69 CA SEP A 338 -5.028 0.169 -2.738 1.00 99.99 C HETATM 70 CB SEP A 338 -4.954 -1.164 -3.500 1.00 99.99 C HETATM 71 OG SEP A 338 -5.794 -1.137 -4.659 1.00 99.99 O HETATM 72 C SEP A 338 -4.090 0.155 -1.514 1.00 99.99 C HETATM 73 O SEP A 338 -3.651 -0.905 -1.067 1.00 99.99 O HETATM 0 HB3 SEP A 338 -3.924 -1.361 -3.797 1.00 99.99 H new HETATM 0 HB2 SEP A 338 -5.258 -1.980 -2.844 1.00 99.99 H new HETATM 0 HA SEP A 338 -6.035 0.308 -2.344 1.00 99.99 H new HETATM 0 H SEP A 338 -4.576 1.110 -4.644 1.00 99.99 H new ATOM 75 N LYS A 339 -3.757 1.338 -0.990 1.00 99.99 N ATOM 76 CA LYS A 339 -2.977 1.461 0.261 1.00 99.99 C ATOM 77 C LYS A 339 -3.790 1.094 1.516 1.00 99.99 C ATOM 78 O LYS A 339 -4.477 1.901 2.138 1.00 99.99 O ATOM 79 CB LYS A 339 -2.287 2.824 0.394 1.00 99.99 C ATOM 80 CG LYS A 339 -0.938 2.820 -0.331 1.00 99.99 C ATOM 81 CD LYS A 339 -0.223 4.169 -0.211 1.00 99.99 C ATOM 82 CE LYS A 339 1.187 4.137 -0.812 1.00 99.99 C ATOM 83 NZ LYS A 339 1.173 3.856 -2.253 1.00 99.99 N ATOM 0 H LYS A 339 -4.013 2.232 -1.409 1.00 99.99 H new ATOM 0 HA LYS A 339 -2.184 0.717 0.187 1.00 99.99 H new ATOM 0 HB2 LYS A 339 -2.926 3.603 -0.021 1.00 99.99 H new ATOM 0 HB3 LYS A 339 -2.139 3.061 1.448 1.00 99.99 H new ATOM 0 HG2 LYS A 339 -0.305 2.035 0.083 1.00 99.99 H new ATOM 0 HG3 LYS A 339 -1.092 2.583 -1.384 1.00 99.99 H new ATOM 0 HD2 LYS A 339 -0.812 4.936 -0.714 1.00 99.99 H new ATOM 0 HD3 LYS A 339 -0.161 4.452 0.840 1.00 99.99 H new ATOM 0 HE2 LYS A 339 1.676 5.095 -0.636 1.00 99.99 H new ATOM 0 HE3 LYS A 339 1.780 3.378 -0.302 1.00 99.99 H new ATOM 0 HZ1 LYS A 339 2.109 3.513 -2.549 1.00 99.99 H new ATOM 0 HZ2 LYS A 339 0.457 3.130 -2.458 1.00 99.99 H new ATOM 0 HZ3 LYS A 339 0.943 4.726 -2.774 1.00 99.99 H new HETATM 88 N TPO A 340 -3.822 -0.216 1.714 1.00 99.99 N HETATM 89 CA TPO A 340 -4.454 -0.913 2.855 1.00 99.99 C HETATM 90 CB TPO A 340 -5.278 -2.102 2.332 1.00 99.99 C HETATM 91 CG2 TPO A 340 -6.485 -1.660 1.496 1.00 99.99 C HETATM 92 OG1 TPO A 340 -4.424 -2.997 1.606 1.00 99.99 O HETATM 93 C TPO A 340 -3.368 -1.455 3.799 1.00 99.99 C HETATM 94 O TPO A 340 -2.180 -1.382 3.488 1.00 99.99 O HETATM 0 HG23 TPO A 340 -7.142 -1.040 2.105 1.00 99.99 H new HETATM 0 HG22 TPO A 340 -6.141 -1.087 0.635 1.00 99.99 H new HETATM 0 HG21 TPO A 340 -7.031 -2.539 1.152 1.00 99.99 H new HETATM 0 HB TPO A 340 -5.693 -2.630 3.191 1.00 99.99 H new HETATM 0 HA TPO A 340 -5.095 -0.211 3.389 1.00 99.99 H new ATOM 96 N GLU A 341 -3.794 -2.137 4.864 1.00 99.99 N ATOM 97 CA GLU A 341 -2.865 -2.811 5.798 1.00 99.99 C ATOM 98 C GLU A 341 -1.881 -3.761 5.083 1.00 99.99 C ATOM 99 O GLU A 341 -0.679 -3.532 5.160 1.00 99.99 O ATOM 100 CB GLU A 341 -3.650 -3.537 6.901 1.00 99.99 C ATOM 101 CG GLU A 341 -2.763 -4.155 7.994 1.00 99.99 C ATOM 102 CD GLU A 341 -1.911 -3.115 8.730 1.00 99.99 C ATOM 103 OE1 GLU A 341 -2.430 -2.561 9.721 1.00 99.99 O ATOM 104 OE2 GLU A 341 -0.774 -2.885 8.264 1.00 99.99 O ATOM 0 H GLU A 341 -4.779 -2.242 5.109 1.00 99.99 H new ATOM 0 HA GLU A 341 -2.252 -2.037 6.259 1.00 99.99 H new ATOM 0 HB2 GLU A 341 -4.342 -2.834 7.364 1.00 99.99 H new ATOM 0 HB3 GLU A 341 -4.252 -4.324 6.447 1.00 99.99 H new ATOM 0 HG2 GLU A 341 -3.393 -4.676 8.714 1.00 99.99 H new ATOM 0 HG3 GLU A 341 -2.108 -4.901 7.544 1.00 99.99 H new HETATM 106 N TPO A 342 -2.395 -4.635 4.216 1.00 99.99 N HETATM 107 CA TPO A 342 -1.560 -5.589 3.445 1.00 99.99 C HETATM 108 CB TPO A 342 -2.406 -6.582 2.634 1.00 99.99 C HETATM 109 CG2 TPO A 342 -3.035 -7.645 3.539 1.00 99.99 C HETATM 110 OG1 TPO A 342 -3.400 -5.893 1.865 1.00 99.99 O HETATM 111 C TPO A 342 -0.561 -4.890 2.510 1.00 99.99 C HETATM 112 O TPO A 342 0.616 -5.237 2.484 1.00 99.99 O HETATM 0 HG23 TPO A 342 -2.248 -8.198 4.052 1.00 99.99 H new HETATM 0 HG22 TPO A 342 -3.678 -7.162 4.275 1.00 99.99 H new HETATM 0 HG21 TPO A 342 -3.627 -8.333 2.935 1.00 99.99 H new HETATM 0 HB TPO A 342 -1.745 -7.099 1.938 1.00 99.99 H new HETATM 0 HA TPO A 342 -0.995 -6.139 4.197 1.00 99.99 H new HETATM 0 H TPO A 342 -3.412 -4.691 4.165 1.00 99.99 H new HETATM 114 N SEP A 343 -1.039 -3.829 1.859 1.00 99.99 N HETATM 115 CA SEP A 343 -0.206 -2.914 1.048 1.00 99.99 C HETATM 116 CB SEP A 343 -1.113 -1.842 0.432 1.00 99.99 C HETATM 117 OG SEP A 343 -0.387 -0.872 -0.328 1.00 99.99 O HETATM 118 C SEP A 343 0.924 -2.284 1.881 1.00 99.99 C HETATM 119 O SEP A 343 2.092 -2.543 1.611 1.00 99.99 O HETATM 0 HB3 SEP A 343 -1.851 -2.322 -0.211 1.00 99.99 H new HETATM 0 HB2 SEP A 343 -1.663 -1.337 1.226 1.00 99.99 H new HETATM 0 HA SEP A 343 0.280 -3.480 0.253 1.00 99.99 H new HETATM 0 H SEP A 343 -2.045 -3.677 1.927 1.00 99.99 H new ATOM 121 N GLN A 344 0.560 -1.682 3.014 1.00 99.99 N ATOM 122 CA GLN A 344 1.502 -1.054 3.966 1.00 99.99 C ATOM 123 C GLN A 344 2.517 -2.019 4.607 1.00 99.99 C ATOM 124 O GLN A 344 3.647 -1.628 4.891 1.00 99.99 O ATOM 125 CB GLN A 344 0.735 -0.285 5.053 1.00 99.99 C ATOM 126 CG GLN A 344 -0.058 0.907 4.497 1.00 99.99 C ATOM 127 CD GLN A 344 0.836 1.961 3.832 1.00 99.99 C ATOM 128 OE1 GLN A 344 1.347 2.882 4.453 1.00 99.99 O ATOM 129 NE2 GLN A 344 1.044 1.842 2.540 1.00 99.99 N ATOM 0 H GLN A 344 -0.414 -1.611 3.309 1.00 99.99 H new ATOM 0 HA GLN A 344 2.098 -0.366 3.366 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.050 -0.966 5.558 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.440 0.073 5.804 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -0.786 0.545 3.771 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -0.619 1.373 5.307 1.00 99.99 H new ATOM 0 HE21 GLN A 344 0.617 1.073 2.023 1.00 99.99 H new ATOM 0 HE22 GLN A 344 1.632 2.518 2.054 1.00 99.99 H new ATOM 133 N VAL A 345 2.113 -3.277 4.774 1.00 99.99 N ATOM 134 CA VAL A 345 3.006 -4.380 5.201 1.00 99.99 C ATOM 135 C VAL A 345 4.214 -4.559 4.254 1.00 99.99 C ATOM 136 O VAL A 345 5.342 -4.652 4.730 1.00 99.99 O ATOM 137 CB VAL A 345 2.197 -5.681 5.413 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.067 -6.913 5.694 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.245 -5.529 6.603 1.00 99.99 C ATOM 0 H VAL A 345 1.150 -3.574 4.618 1.00 99.99 H new ATOM 0 HA VAL A 345 3.440 -4.112 6.164 1.00 99.99 H new ATOM 0 HB VAL A 345 1.663 -5.837 4.476 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.428 -7.786 5.832 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.739 -7.084 4.853 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.653 -6.746 6.598 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.683 -6.453 6.739 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.820 -5.318 7.504 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.554 -4.708 6.413 1.00 99.99 H new ATOM 141 N ALA A 346 3.991 -4.398 2.948 1.00 99.99 N ATOM 142 CA ALA A 346 5.040 -4.582 1.920 1.00 99.99 C ATOM 143 C ALA A 346 6.279 -3.663 2.052 1.00 99.99 C ATOM 144 O ALA A 346 7.354 -4.086 1.622 1.00 99.99 O ATOM 145 CB ALA A 346 4.429 -4.535 0.512 1.00 99.99 C ATOM 0 H ALA A 346 3.083 -4.137 2.565 1.00 99.99 H new ATOM 0 HA ALA A 346 5.447 -5.577 2.102 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.215 -4.672 -0.231 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.690 -5.330 0.409 1.00 99.99 H new ATOM 0 HB3 ALA A 346 3.947 -3.570 0.356 1.00 99.99 H new ATOM 147 N PRO A 347 6.141 -2.404 2.509 1.00 99.99 N ATOM 148 CA PRO A 347 7.300 -1.651 3.028 1.00 99.99 C ATOM 149 C PRO A 347 7.527 -1.786 4.545 1.00 99.99 C ATOM 150 O PRO A 347 8.672 -1.779 4.987 1.00 99.99 O ATOM 151 CB PRO A 347 7.057 -0.199 2.610 1.00 99.99 C ATOM 152 CG PRO A 347 5.533 -0.086 2.595 1.00 99.99 C ATOM 153 CD PRO A 347 5.089 -1.457 2.084 1.00 99.99 C ATOM 0 HA PRO A 347 8.221 -2.057 2.611 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.505 0.502 3.314 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.486 0.015 1.631 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.134 0.123 3.588 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.195 0.717 1.940 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.121 -1.735 2.501 1.00 99.99 H new ATOM 0 HD3 PRO A 347 4.980 -1.454 0.999 1.00 99.99 H new ATOM 154 N ALA A 348 6.448 -1.846 5.327 1.00 99.99 N ATOM 155 CA ALA A 348 6.517 -1.967 6.801 1.00 99.99 C ATOM 156 C ALA A 348 5.805 -3.213 7.376 1.00 99.99 C ATOM 157 O ALA A 348 6.540 -4.147 7.767 1.00 99.99 O ATOM 158 CB ALA A 348 6.002 -0.673 7.439 1.00 99.99 C ATOM 159 OXT ALA A 348 4.560 -3.175 7.520 1.00 99.99 O ATOM 0 H ALA A 348 5.495 -1.813 4.964 1.00 99.99 H new ATOM 0 HA ALA A 348 7.565 -2.117 7.059 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.051 -0.758 8.525 1.00 99.99 H new ATOM 0 HB2 ALA A 348 6.619 0.164 7.112 1.00 99.99 H new ATOM 0 HB3 ALA A 348 4.969 -0.503 7.135 1.00 99.99 H new TER 161 ALA A 348