USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 375 hydrogens (257 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 1 GLY H2 : A 1 GLY N : A 0 MHE C1 :(NH2R) USER MOD NoAdj-H: A 2 I2M H2 : A 2 I2M N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 I2M H : A 2 I2M N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 4 TBG H2 : A 4 TBG N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 5 TDD H2 : A 5 TDD N : A 4 TBG C :(H bumps) USER MOD NoAdj-H: A 5 TDD H : A 5 TDD N : A 4 TBG C :(H bumps) USER MOD NoAdj-H: A 6 TBG H2 : A 6 TBG N : A 5 TDD C :(H bumps) USER MOD NoAdj-H: A 6 TBG H : A 6 TBG N : A 5 TDD C :(H bumps) USER MOD NoAdj-H: A 7 DAL H2 : A 7 DAL N : A 6 TBG C :(H bumps) USER MOD NoAdj-H: A 7 DAL H : A 7 DAL N : A 6 TBG C :(H bumps) USER MOD NoAdj-H: A 8 TBG H2 : A 8 TBG N : A 7 DAL C :(H bumps) USER MOD NoAdj-H: A 9 TDD H2 : A 9 TDD N : A 8 TBG C :(H bumps) USER MOD NoAdj-H: A 9 TDD H : A 9 TDD N : A 8 TBG C :(H bumps) USER MOD NoAdj-H: A 13 TDD H2 : A 13 TDD N : A 12 ALA C :(H bumps) USER MOD NoAdj-H: A 13 TDD H : A 13 TDD N : A 12 ALA C :(H bumps) USER MOD NoAdj-H: A 15 MND H2 : A 15 MND N : A 14 ALA C :(H bumps) USER MOD NoAdj-H: A 15 MND H : A 15 MND N : A 14 ALA C :(H bumps) USER MOD NoAdj-H: A 16 HVA H2 : A 16 HVA N : A 15 MND C :(H bumps) USER MOD NoAdj-H: A 16 HVA H : A 16 HVA N : A 15 MND C :(H bumps) USER MOD NoAdj-H: A 20 TBG H2 : A 20 TBG N : A 19 GLY C :(H bumps) USER MOD NoAdj-H: A 20 TBG H : A 20 TBG N : A 19 GLY C :(H bumps) USER MOD NoAdj-H: A 21 MND H2 : A 21 MND N : A 20 TBG C :(H bumps) USER MOD NoAdj-H: A 21 MND H : A 21 MND N : A 20 TBG C :(H bumps) USER MOD NoAdj-H: A 22 LMQ H2 : A 22 LMQ N : A 21 MND C :(H bumps) USER MOD NoAdj-H: A 23 DHV H2 : A 23 DHV N : A 22 LMQ C :(H bumps) USER MOD NoAdj-H: A 23 DHV H : A 23 DHV N : A 22 LMQ C :(H bumps) USER MOD NoAdj-H: A 27 MND H2 : A 27 MND N : A 26 GLY C :(H bumps) USER MOD NoAdj-H: A 29 HTN H2 : A 29 HTN N : A 28 ILE C :(H bumps) USER MOD NoAdj-H: A 29 HTN H : A 29 HTN N : A 28 ILE C :(H bumps) USER MOD NoAdj-H: A 30 TBG H2 : A 30 TBG N : A 29 HTN C :(H bumps) USER MOD NoAdj-H: A 30 TBG H : A 30 TBG N : A 29 HTN C :(H bumps) USER MOD NoAdj-H: A 31 DHV H2 : A 31 DHV N : A 30 TBG C :(H bumps) USER MOD NoAdj-H: A 31 DHV H : A 31 DHV N : A 30 TBG C :(H bumps) USER MOD NoAdj-H: A 33 MND H2 : A 33 MND N : A 32 GLY C :(H bumps) USER MOD NoAdj-H: A 33 MND H : A 33 MND N : A 32 GLY C :(H bumps) USER MOD NoAdj-H: A 35 MND H2 : A 35 MND N : A 34 ILE C :(H bumps) USER MOD NoAdj-H: A 35 MND H : A 35 MND N : A 34 ILE C :(H bumps) USER MOD NoAdj-H: A 37 HTN H2 : A 37 HTN N : A 36 VAL C :(H bumps) USER MOD NoAdj-H: A 39 MND H2 : A 39 MND N : A 38 ALA C :(H bumps) USER MOD NoAdj-H: A 39 MND H : A 39 MND N : A 38 ALA C :(H bumps) USER MOD NoAdj-H: A 41 DSN H2 : A 41 DSN N : A 40 VAL C :(H bumps) USER MOD NoAdj-H: A 41 DSN H : A 41 DSN N : A 40 VAL C :(H bumps) USER MOD NoAdj-H: A 43 DSG H2 : A 43 DSG N : A 42 VAL C :(H bumps) USER MOD NoAdj-H: A 44 M2S H2 : A 44 M2S N : A 43 DSG C :(H bumps) USER MOD NoAdj-H: A 44 M2S H : A 44 M2S N : A 43 DSG C :(H bumps) USER MOD NoAdj-H: A 45 DSG H2 : A 45 DSG N : A 44 M2S C :(H bumps) USER MOD NoAdj-H: A 45 DSG H : A 45 DSG N : A 44 M2S C :(H bumps) USER MOD NoAdj-H: A 47 2TL H2 : A 47 2TL N : A 46 GLN C :(H bumps) USER MOD NoAdj-H: A 47 2TL H : A 47 2TL N : A 46 GLN C :(H bumps) USER MOD Set 1.1: A 23 DHV OG3 : rot 180:sc= 0.269 USER MOD Set 1.2: A 29 HTN OG : rot 62:sc= 0.369 USER MOD Single : A 1 GLY N :NH3+ -150:sc= 0.00514 (180deg=-0.0177) USER MOD Single : A 16 HVA OG3 : rot -48:sc= 0.774 USER MOD Single : A 31 DHV OG3 : rot -57:sc= 1.11 USER MOD Single : A 37 HTN OG : rot 107:sc= 0.0751 USER MOD Single : A 41 DSN OG : rot 180:sc= 0 USER MOD Single : A 44 M2S CE :methyl 153:sc= -0.862 (180deg=-2.48!) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 2TL OG1 : rot -20:sc= 0.152 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 17.682 4.633 3.940 1.00 11.13 C HETATM 2 O1 MHE A 0 18.144 5.458 3.148 1.00 42.21 O HETATM 3 C2 MHE A 0 17.111 4.918 5.214 1.00 4.11 C HETATM 4 O2 MHE A 0 17.764 4.803 6.261 1.00 34.11 O HETATM 5 C3 MHE A 0 15.580 4.963 5.181 1.00 34.24 C HETATM 6 C4 MHE A 0 14.869 4.885 6.550 1.00 64.54 C HETATM 7 C5 MHE A 0 14.667 6.209 7.325 1.00 34.23 C HETATM 8 C6 MHE A 0 15.985 6.848 7.763 1.00 70.23 C HETATM 9 C7 MHE A 0 13.865 5.900 8.600 1.00 44.11 C HETATM 10 C8 MHE A 0 13.877 7.222 6.488 1.00 53.24 C HETATM 0 H8B MHE A 0 14.420 7.436 5.568 1.00 53.24 H new HETATM 0 H8A MHE A 0 12.899 6.808 6.244 1.00 53.24 H new HETATM 0 H8 MHE A 0 13.750 8.143 7.057 1.00 53.24 H new HETATM 0 H7B MHE A 0 12.899 5.474 8.328 1.00 44.11 H new HETATM 0 H7A MHE A 0 14.417 5.187 9.213 1.00 44.11 H new HETATM 0 H7 MHE A 0 13.710 6.820 9.164 1.00 44.11 H new HETATM 0 H6B MHE A 0 16.524 6.160 8.415 1.00 70.23 H new HETATM 0 H6A MHE A 0 16.593 7.067 6.885 1.00 70.23 H new HETATM 0 H6 MHE A 0 15.780 7.773 8.302 1.00 70.23 H new HETATM 0 H4A MHE A 0 13.889 4.433 6.395 1.00 64.54 H new HETATM 0 H4 MHE A 0 15.437 4.206 7.186 1.00 64.54 H new HETATM 0 H3A MHE A 0 15.274 5.886 4.688 1.00 34.24 H new HETATM 0 H3 MHE A 0 15.226 4.138 4.563 1.00 34.24 H new ATOM 24 N GLY A 1 17.828 3.301 3.877 1.00 34.34 N ATOM 25 CA GLY A 1 18.465 2.664 2.732 1.00 10.42 C ATOM 26 C GLY A 1 17.686 2.897 1.441 1.00 51.22 C ATOM 27 O GLY A 1 16.481 3.143 1.479 1.00 50.32 O ATOM 0 H1 GLY A 1 18.553 3.571 4.572 1.00 34.34 H new ATOM 0 H3 GLY A 1 17.158 2.637 4.315 1.00 34.34 H new ATOM 0 HA2 GLY A 1 19.478 3.051 2.619 1.00 10.42 H new ATOM 0 HA3 GLY A 1 18.552 1.593 2.915 1.00 10.42 H new HETATM 31 N I2M A 2 18.358 2.683 0.313 1.00 34.42 N HETATM 32 CA I2M A 2 17.854 2.822 -1.052 1.00 2.42 C HETATM 33 CB I2M A 2 18.453 4.104 -1.727 1.00 34.13 C HETATM 34 CG3 I2M A 2 19.962 4.249 -1.442 1.00 34.21 C HETATM 35 CG2 I2M A 2 18.333 4.058 -3.265 1.00 71.34 C HETATM 36 CG1 I2M A 2 17.762 5.394 -1.210 1.00 20.24 C HETATM 37 CD1 I2M A 2 16.450 5.742 -1.929 1.00 14.13 C HETATM 38 C I2M A 2 18.199 1.537 -1.820 1.00 43.53 C HETATM 39 O I2M A 2 19.298 0.990 -1.647 1.00 64.33 O HETATM 0 HG33 I2M A 2 20.124 4.321 -0.367 1.00 34.21 H new HETATM 0 HG32 I2M A 2 20.491 3.379 -1.831 1.00 34.21 H new HETATM 0 HG31 I2M A 2 20.339 5.149 -1.927 1.00 34.21 H new HETATM 0 HG23 I2M A 2 18.871 3.190 -3.646 1.00 71.34 H new HETATM 0 HG22 I2M A 2 17.282 3.985 -3.546 1.00 71.34 H new HETATM 0 HG21 I2M A 2 18.760 4.966 -3.691 1.00 71.34 H new HETATM 0 HG13 I2M A 2 17.560 5.281 -0.145 1.00 20.24 H new HETATM 0 HG12 I2M A 2 18.453 6.230 -1.317 1.00 20.24 H new HETATM 0 HD13 I2M A 2 16.645 5.890 -2.991 1.00 14.13 H new HETATM 0 HD12 I2M A 2 15.738 4.927 -1.801 1.00 14.13 H new HETATM 0 HD11 I2M A 2 16.035 6.657 -1.506 1.00 14.13 H new HETATM 0 HA I2M A 2 16.772 2.951 -1.056 1.00 2.42 H new ATOM 53 N GLY A 3 17.343 1.140 -2.760 1.00 64.35 N ATOM 54 CA GLY A 3 17.549 -0.037 -3.597 1.00 33.40 C ATOM 55 C GLY A 3 16.586 -1.166 -3.289 1.00 32.31 C ATOM 56 O GLY A 3 15.445 -0.932 -2.887 1.00 40.32 O ATOM 0 H GLY A 3 16.475 1.635 -2.963 1.00 64.35 H new ATOM 0 HA2 GLY A 3 17.443 0.247 -4.644 1.00 33.40 H new ATOM 0 HA3 GLY A 3 18.571 -0.394 -3.466 1.00 33.40 H new HETATM 60 N TBG A 4 17.012 -2.384 -3.606 1.00 61.54 N HETATM 61 CA TBG A 4 16.247 -3.597 -3.389 1.00 64.41 C HETATM 62 CB TBG A 4 16.309 -4.510 -4.650 1.00 62.01 C HETATM 63 CG1 TBG A 4 17.711 -5.085 -4.930 1.00 13.20 C HETATM 64 CG2 TBG A 4 15.308 -5.671 -4.502 1.00 13.35 C HETATM 65 CG3 TBG A 4 15.919 -3.712 -5.911 1.00 43.21 C HETATM 66 C TBG A 4 16.733 -4.222 -2.070 1.00 73.22 C HETATM 67 O TBG A 4 17.946 -4.340 -1.839 1.00 65.32 O HETATM 0 HG33 TBG A 4 14.905 -3.329 -5.800 1.00 43.21 H new HETATM 0 HG32 TBG A 4 16.609 -2.879 -6.042 1.00 43.21 H new HETATM 0 HG31 TBG A 4 15.967 -4.364 -6.783 1.00 43.21 H new HETATM 0 HG23 TBG A 4 15.560 -6.258 -3.619 1.00 13.35 H new HETATM 0 HG22 TBG A 4 14.300 -5.271 -4.396 1.00 13.35 H new HETATM 0 HG21 TBG A 4 15.355 -6.307 -5.386 1.00 13.35 H new HETATM 0 HG13 TBG A 4 18.415 -4.268 -5.087 1.00 13.20 H new HETATM 0 HG12 TBG A 4 18.035 -5.685 -4.079 1.00 13.20 H new HETATM 0 HG11 TBG A 4 17.676 -5.710 -5.822 1.00 13.20 H new HETATM 0 HA TBG A 4 15.180 -3.409 -3.266 1.00 64.41 H new HETATM 0 H TBG A 4 17.491 -2.235 -4.494 1.00 61.54 H new HETATM 79 N TDD A 5 15.798 -4.670 -1.235 1.00 24.33 N HETATM 80 CA TDD A 5 16.039 -5.302 0.052 1.00 71.34 C HETATM 81 CB TDD A 5 15.847 -6.847 -0.052 1.00 34.13 C HETATM 82 CG1 TDD A 5 14.503 -7.279 -0.669 1.00 3.22 C HETATM 83 CG2 TDD A 5 16.944 -7.471 -0.940 1.00 53.44 C HETATM 84 CG3 TDD A 5 15.961 -7.497 1.339 1.00 40.41 C HETATM 85 C TDD A 5 15.171 -4.590 1.096 1.00 10.11 C HETATM 86 O TDD A 5 13.966 -4.825 1.179 1.00 60.11 O HETATM 0 HG33 TDD A 5 16.946 -7.289 1.758 1.00 40.41 H new HETATM 0 HG32 TDD A 5 15.193 -7.088 1.996 1.00 40.41 H new HETATM 0 HG31 TDD A 5 15.825 -8.575 1.249 1.00 40.41 H new HETATM 0 HG23 TDD A 5 16.891 -7.040 -1.940 1.00 53.44 H new HETATM 0 HG22 TDD A 5 17.923 -7.265 -0.507 1.00 53.44 H new HETATM 0 HG21 TDD A 5 16.794 -8.549 -1.001 1.00 53.44 H new HETATM 0 HG13 TDD A 5 13.684 -6.897 -0.060 1.00 3.22 H new HETATM 0 HG12 TDD A 5 14.421 -6.879 -1.680 1.00 3.22 H new HETATM 0 HG11 TDD A 5 14.452 -8.367 -0.704 1.00 3.22 H new HETATM 0 HA TDD A 5 17.073 -5.192 0.380 1.00 71.34 H new HETATM 98 N TBG A 6 15.787 -3.717 1.898 1.00 25.35 N HETATM 99 CA TBG A 6 15.100 -2.979 2.951 1.00 13.32 C HETATM 100 CB TBG A 6 15.442 -3.558 4.353 1.00 65.04 C HETATM 101 CG1 TBG A 6 14.531 -2.925 5.418 1.00 41.25 C HETATM 102 CG2 TBG A 6 15.200 -5.083 4.379 1.00 30.53 C HETATM 103 CG3 TBG A 6 16.909 -3.320 4.761 1.00 24.30 C HETATM 104 C TBG A 6 15.379 -1.487 2.757 1.00 41.52 C HETATM 105 O TBG A 6 16.548 -1.089 2.656 1.00 21.52 O HETATM 0 HG33 TBG A 6 17.570 -3.796 4.036 1.00 24.30 H new HETATM 0 HG32 TBG A 6 17.110 -2.249 4.787 1.00 24.30 H new HETATM 0 HG31 TBG A 6 17.086 -3.747 5.748 1.00 24.30 H new HETATM 0 HG23 TBG A 6 14.153 -5.289 4.156 1.00 30.53 H new HETATM 0 HG22 TBG A 6 15.832 -5.564 3.633 1.00 30.53 H new HETATM 0 HG21 TBG A 6 15.444 -5.473 5.367 1.00 30.53 H new HETATM 0 HG13 TBG A 6 14.680 -1.845 5.429 1.00 41.25 H new HETATM 0 HG12 TBG A 6 13.490 -3.145 5.183 1.00 41.25 H new HETATM 0 HG11 TBG A 6 14.777 -3.336 6.397 1.00 41.25 H new HETATM 0 HA TBG A 6 14.019 -3.098 2.886 1.00 13.32 H new HETATM 117 N DAL A 7 14.330 -0.666 2.713 1.00 53.41 N HETATM 118 CA DAL A 7 14.405 0.773 2.519 1.00 41.40 C HETATM 119 CB DAL A 7 14.091 1.487 3.834 1.00 42.21 C HETATM 120 C DAL A 7 13.424 1.201 1.430 1.00 62.01 C HETATM 121 O DAL A 7 12.320 0.661 1.342 1.00 53.43 O HETATM 0 HB3 DAL A 7 13.087 1.219 4.163 1.00 42.21 H new HETATM 0 HB2 DAL A 7 14.814 1.187 4.593 1.00 42.21 H new HETATM 0 HB1 DAL A 7 14.148 2.565 3.685 1.00 42.21 H new HETATM 0 HA DAL A 7 15.413 1.045 2.205 1.00 41.40 H new HETATM 127 N TBG A 8 13.727 2.321 0.777 1.00 3.01 N HETATM 128 CA TBG A 8 12.935 2.894 -0.303 1.00 33.42 C HETATM 129 CB TBG A 8 12.946 4.457 -0.248 1.00 64.45 C HETATM 130 CG1 TBG A 8 14.178 5.049 0.465 1.00 12.52 C HETATM 131 CG2 TBG A 8 12.784 5.115 -1.630 1.00 72.20 C HETATM 132 CG3 TBG A 8 11.745 4.939 0.576 1.00 71.23 C HETATM 133 C TBG A 8 13.442 2.243 -1.603 1.00 22.21 C HETATM 134 O TBG A 8 14.640 2.297 -1.906 1.00 4.04 O HETATM 0 HG33 TBG A 8 10.822 4.595 0.109 1.00 71.23 H new HETATM 0 HG32 TBG A 8 11.812 4.536 1.587 1.00 71.23 H new HETATM 0 HG31 TBG A 8 11.746 6.028 0.618 1.00 71.23 H new HETATM 0 HG23 TBG A 8 13.602 4.804 -2.279 1.00 72.20 H new HETATM 0 HG22 TBG A 8 11.835 4.809 -2.070 1.00 72.20 H new HETATM 0 HG21 TBG A 8 12.800 6.199 -1.521 1.00 72.20 H new HETATM 0 HG13 TBG A 8 14.210 4.690 1.494 1.00 12.52 H new HETATM 0 HG12 TBG A 8 15.084 4.739 -0.056 1.00 12.52 H new HETATM 0 HG11 TBG A 8 14.112 6.137 0.462 1.00 12.52 H new HETATM 0 HA TBG A 8 11.871 2.672 -0.221 1.00 33.42 H new HETATM 0 H TBG A 8 14.198 2.932 1.444 1.00 3.01 H new HETATM 146 N TDD A 9 12.523 1.690 -2.399 1.00 3.43 N HETATM 147 CA TDD A 9 12.797 1.021 -3.666 1.00 40.15 C HETATM 148 CB TDD A 9 12.666 1.969 -4.899 1.00 74.22 C HETATM 149 CG1 TDD A 9 13.893 2.893 -4.957 1.00 42.43 C HETATM 150 CG2 TDD A 9 12.678 1.172 -6.220 1.00 10.32 C HETATM 151 CG3 TDD A 9 11.407 2.862 -4.886 1.00 24.32 C HETATM 152 C TDD A 9 11.910 -0.221 -3.724 1.00 44.11 C HETATM 153 O TDD A 9 10.718 -0.117 -4.030 1.00 55.21 O HETATM 0 HG33 TDD A 9 10.516 2.234 -4.872 1.00 24.32 H new HETATM 0 HG32 TDD A 9 11.419 3.495 -3.999 1.00 24.32 H new HETATM 0 HG31 TDD A 9 11.396 3.488 -5.778 1.00 24.32 H new HETATM 0 HG23 TDD A 9 13.615 0.621 -6.304 1.00 10.32 H new HETATM 0 HG22 TDD A 9 11.843 0.472 -6.230 1.00 10.32 H new HETATM 0 HG21 TDD A 9 12.585 1.860 -7.061 1.00 10.32 H new HETATM 0 HG13 TDD A 9 13.946 3.486 -4.044 1.00 42.43 H new HETATM 0 HG12 TDD A 9 14.797 2.292 -5.052 1.00 42.43 H new HETATM 0 HG11 TDD A 9 13.807 3.558 -5.816 1.00 42.43 H new HETATM 0 HA TDD A 9 13.841 0.711 -3.716 1.00 40.15 H new ATOM 165 N ALA A 10 12.470 -1.395 -3.426 1.00 61.40 N ATOM 166 CA ALA A 10 11.702 -2.628 -3.470 1.00 10.20 C ATOM 167 C ALA A 10 12.067 -3.575 -2.338 1.00 4.21 C ATOM 168 O ALA A 10 13.244 -3.705 -1.994 1.00 52.24 O ATOM 169 CB ALA A 10 11.956 -3.293 -4.824 1.00 0.54 C ATOM 0 H ALA A 10 13.446 -1.512 -3.154 1.00 61.40 H new ATOM 0 HA ALA A 10 10.645 -2.391 -3.345 1.00 10.20 H new ATOM 0 HB1 ALA A 10 11.391 -4.223 -4.884 1.00 0.54 H new ATOM 0 HB2 ALA A 10 11.639 -2.623 -5.623 1.00 0.54 H new ATOM 0 HB3 ALA A 10 13.019 -3.507 -4.930 1.00 0.54 H new ATOM 175 N GLY A 11 11.101 -4.398 -1.937 1.00 15.41 N ATOM 176 CA GLY A 11 11.255 -5.373 -0.875 1.00 33.55 C ATOM 177 C GLY A 11 10.401 -4.966 0.310 1.00 74.03 C ATOM 178 O GLY A 11 9.203 -5.258 0.307 1.00 34.13 O ATOM 0 H GLY A 11 10.170 -4.401 -2.355 1.00 15.41 H new ATOM 0 HA2 GLY A 11 10.960 -6.361 -1.228 1.00 33.55 H new ATOM 0 HA3 GLY A 11 12.301 -5.440 -0.577 1.00 33.55 H new ATOM 182 N ALA A 12 10.989 -4.307 1.309 1.00 23.34 N ATOM 183 CA ALA A 12 10.275 -3.858 2.495 1.00 34.33 C ATOM 184 C ALA A 12 10.743 -2.470 2.912 1.00 71.22 C ATOM 185 O ALA A 12 11.940 -2.194 2.936 1.00 12.51 O ATOM 186 CB ALA A 12 10.501 -4.850 3.635 1.00 30.54 C ATOM 0 H ALA A 12 11.981 -4.070 1.314 1.00 23.34 H new ATOM 0 HA ALA A 12 9.211 -3.806 2.264 1.00 34.33 H new ATOM 0 HB1 ALA A 12 9.966 -4.512 4.523 1.00 30.54 H new ATOM 0 HB2 ALA A 12 10.132 -5.833 3.341 1.00 30.54 H new ATOM 0 HB3 ALA A 12 11.566 -4.914 3.856 1.00 30.54 H new HETATM 192 N TDD A 13 9.825 -1.671 3.442 1.00 23.01 N HETATM 193 CA TDD A 13 10.073 -0.316 3.905 1.00 62.43 C HETATM 194 CB TDD A 13 10.079 -0.248 5.461 1.00 44.25 C HETATM 195 CG1 TDD A 13 10.246 1.204 5.936 1.00 1.53 C HETATM 196 CG2 TDD A 13 8.827 -0.851 6.128 1.00 2.24 C HETATM 197 CG3 TDD A 13 11.290 -1.043 5.998 1.00 50.04 C HETATM 198 C TDD A 13 9.058 0.533 3.140 1.00 71.04 C HETATM 199 O TDD A 13 7.953 0.805 3.608 1.00 1.22 O HETATM 0 HG33 TDD A 13 11.214 -2.082 5.677 1.00 50.04 H new HETATM 0 HG32 TDD A 13 12.211 -0.609 5.609 1.00 50.04 H new HETATM 0 HG31 TDD A 13 11.300 -0.999 7.087 1.00 50.04 H new HETATM 0 HG23 TDD A 13 7.940 -0.315 5.789 1.00 2.24 H new HETATM 0 HG22 TDD A 13 8.741 -1.903 5.856 1.00 2.24 H new HETATM 0 HG21 TDD A 13 8.913 -0.762 7.211 1.00 2.24 H new HETATM 0 HG13 TDD A 13 11.188 1.603 5.561 1.00 1.53 H new HETATM 0 HG12 TDD A 13 9.420 1.807 5.559 1.00 1.53 H new HETATM 0 HG11 TDD A 13 10.248 1.232 7.026 1.00 1.53 H new HETATM 0 HA TDD A 13 11.065 0.082 3.690 1.00 62.43 H new ATOM 211 N ALA A 14 9.470 1.035 1.979 1.00 32.22 N ATOM 212 CA ALA A 14 8.612 1.827 1.125 1.00 13.23 C ATOM 213 C ALA A 14 8.952 1.581 -0.342 1.00 54.52 C ATOM 214 O ALA A 14 10.070 1.182 -0.668 1.00 43.53 O ATOM 215 CB ALA A 14 8.720 3.299 1.528 1.00 52.22 C ATOM 0 H ALA A 14 10.411 0.900 1.610 1.00 32.22 H new ATOM 0 HA ALA A 14 7.571 1.529 1.251 1.00 13.23 H new ATOM 0 HB1 ALA A 14 8.075 3.900 0.887 1.00 52.22 H new ATOM 0 HB2 ALA A 14 8.410 3.416 2.566 1.00 52.22 H new ATOM 0 HB3 ALA A 14 9.752 3.632 1.418 1.00 52.22 H new HETATM 221 N MND A 15 8.019 1.894 -1.235 1.00 72.11 N HETATM 222 CA MND A 15 8.172 1.758 -2.675 1.00 73.51 C HETATM 223 CB MND A 15 7.982 3.103 -3.410 1.00 61.54 C HETATM 224 CG MND A 15 6.741 3.925 -3.034 1.00 42.04 C HETATM 225 OD1 MND A 15 6.123 3.710 -2.004 1.00 41.35 O HETATM 226 ND2 MND A 15 6.639 5.157 -3.551 1.00 72.54 N HETATM 227 CE2 MND A 15 5.563 6.092 -3.239 1.00 3.35 C HETATM 228 C MND A 15 7.306 0.657 -3.278 1.00 65.21 C HETATM 229 O MND A 15 6.092 0.800 -3.434 1.00 41.24 O HETATM 0 HE23 MND A 15 4.606 5.654 -3.524 1.00 3.35 H new HETATM 0 HE22 MND A 15 5.562 6.302 -2.169 1.00 3.35 H new HETATM 0 HE21 MND A 15 5.716 7.020 -3.790 1.00 3.35 H new HETATM 0 HD2 MND A 15 7.360 5.461 -4.205 1.00 72.54 H new HETATM 0 HB3 MND A 15 8.864 3.717 -3.229 1.00 61.54 H new HETATM 0 HB2 MND A 15 7.946 2.903 -4.481 1.00 61.54 H new HETATM 0 HA MND A 15 9.204 1.444 -2.829 1.00 73.51 H new HETATM 238 N HVA A 16 7.947 -0.477 -3.575 1.00 12.02 N HETATM 239 CA HVA A 16 7.329 -1.622 -4.221 1.00 31.31 C HETATM 240 CB HVA A 16 7.789 -1.606 -5.703 1.00 75.15 C HETATM 241 CG1 HVA A 16 7.126 -2.765 -6.449 1.00 55.30 C HETATM 242 CG2 HVA A 16 7.445 -0.286 -6.417 1.00 50.51 C HETATM 243 OG3 HVA A 16 9.192 -1.728 -5.841 1.00 75.12 O HETATM 244 C HVA A 16 7.577 -2.951 -3.485 1.00 13.22 C HETATM 245 O HVA A 16 8.658 -3.545 -3.561 1.00 63.51 O HETATM 0 HOG3 HVA A 16 9.636 -1.100 -5.234 1.00 75.12 H new HETATM 0 HG23 HVA A 16 6.366 -0.134 -6.401 1.00 50.51 H new HETATM 0 HG22 HVA A 16 7.936 0.543 -5.906 1.00 50.51 H new HETATM 0 HG21 HVA A 16 7.790 -0.331 -7.450 1.00 50.51 H new HETATM 0 HG13 HVA A 16 7.416 -3.709 -5.987 1.00 55.30 H new HETATM 0 HG12 HVA A 16 6.043 -2.656 -6.402 1.00 55.30 H new HETATM 0 HG11 HVA A 16 7.446 -2.758 -7.491 1.00 55.30 H new HETATM 0 HA HVA A 16 6.243 -1.542 -4.181 1.00 31.31 H new ATOM 255 N GLY A 17 6.535 -3.479 -2.846 1.00 61.43 N ATOM 256 CA GLY A 17 6.602 -4.735 -2.116 1.00 55.31 C ATOM 257 C GLY A 17 5.860 -4.672 -0.793 1.00 4.34 C ATOM 258 O GLY A 17 4.683 -5.020 -0.725 1.00 0.21 O ATOM 0 H GLY A 17 5.614 -3.040 -2.823 1.00 61.43 H new ATOM 0 HA2 GLY A 17 6.181 -5.532 -2.729 1.00 55.31 H new ATOM 0 HA3 GLY A 17 7.646 -4.991 -1.933 1.00 55.31 H new ATOM 262 N ALA A 18 6.524 -4.212 0.265 1.00 34.42 N ATOM 263 CA ALA A 18 5.908 -4.122 1.579 1.00 20.22 C ATOM 264 C ALA A 18 6.236 -2.797 2.251 1.00 63.35 C ATOM 265 O ALA A 18 7.325 -2.241 2.064 1.00 20.32 O ATOM 266 CB ALA A 18 6.358 -5.313 2.434 1.00 51.21 C ATOM 0 H ALA A 18 7.493 -3.895 0.233 1.00 34.42 H new ATOM 0 HA ALA A 18 4.824 -4.160 1.468 1.00 20.22 H new ATOM 0 HB1 ALA A 18 5.897 -5.248 3.420 1.00 51.21 H new ATOM 0 HB2 ALA A 18 6.054 -6.242 1.952 1.00 51.21 H new ATOM 0 HB3 ALA A 18 7.443 -5.297 2.539 1.00 51.21 H new ATOM 272 N GLY A 19 5.362 -2.419 3.177 1.00 11.42 N ATOM 273 CA GLY A 19 5.435 -1.213 3.971 1.00 72.22 C ATOM 274 C GLY A 19 4.472 -0.191 3.400 1.00 42.31 C ATOM 275 O GLY A 19 3.274 -0.450 3.412 1.00 14.41 O ATOM 0 H GLY A 19 4.541 -2.981 3.401 1.00 11.42 H new ATOM 0 HA2 GLY A 19 5.183 -1.429 5.009 1.00 72.22 H new ATOM 0 HA3 GLY A 19 6.451 -0.818 3.965 1.00 72.22 H new HETATM 279 N TBG A 20 4.956 0.948 2.907 1.00 10.11 N HETATM 280 CA TBG A 20 4.092 1.983 2.343 1.00 2.45 C HETATM 281 CB TBG A 20 4.083 3.262 3.226 1.00 24.11 C HETATM 282 CG1 TBG A 20 5.486 3.816 3.540 1.00 62.55 C HETATM 283 CG2 TBG A 20 3.233 4.359 2.561 1.00 74.22 C HETATM 284 CG3 TBG A 20 3.411 2.934 4.573 1.00 1.43 C HETATM 285 C TBG A 20 4.452 2.156 0.867 1.00 71.24 C HETATM 286 O TBG A 20 5.603 2.447 0.547 1.00 2.21 O HETATM 0 HG33 TBG A 20 2.388 2.600 4.398 1.00 1.43 H new HETATM 0 HG32 TBG A 20 3.969 2.144 5.075 1.00 1.43 H new HETATM 0 HG31 TBG A 20 3.400 3.825 5.200 1.00 1.43 H new HETATM 0 HG23 TBG A 20 3.652 4.602 1.585 1.00 74.22 H new HETATM 0 HG22 TBG A 20 2.210 4.003 2.438 1.00 74.22 H new HETATM 0 HG21 TBG A 20 3.234 5.250 3.188 1.00 74.22 H new HETATM 0 HG13 TBG A 20 6.064 3.061 4.073 1.00 62.55 H new HETATM 0 HG12 TBG A 20 5.993 4.071 2.609 1.00 62.55 H new HETATM 0 HG11 TBG A 20 5.395 4.708 4.160 1.00 62.55 H new HETATM 0 HA TBG A 20 3.042 1.691 2.357 1.00 2.45 H new HETATM 298 N MND A 21 3.468 1.990 -0.019 1.00 4.35 N HETATM 299 CA MND A 21 3.552 2.084 -1.478 1.00 2.33 C HETATM 300 CB MND A 21 3.028 3.440 -1.981 1.00 41.42 C HETATM 301 CG MND A 21 2.970 3.507 -3.513 1.00 23.31 C HETATM 302 OD1 MND A 21 3.865 3.022 -4.208 1.00 34.22 O HETATM 303 ND2 MND A 21 1.885 4.045 -4.077 1.00 12.51 N HETATM 304 CE2 MND A 21 1.587 4.026 -5.501 1.00 31.23 C HETATM 305 C MND A 21 2.695 0.965 -2.043 1.00 3.11 C HETATM 306 O MND A 21 1.652 0.670 -1.458 1.00 61.34 O HETATM 0 HE23 MND A 21 2.383 4.534 -6.046 1.00 31.23 H new HETATM 0 HE22 MND A 21 1.514 2.994 -5.844 1.00 31.23 H new HETATM 0 HE21 MND A 21 0.641 4.536 -5.682 1.00 31.23 H new HETATM 0 HD2 MND A 21 1.214 4.505 -3.462 1.00 12.51 H new HETATM 0 HB3 MND A 21 2.033 3.617 -1.573 1.00 41.42 H new HETATM 0 HB2 MND A 21 3.671 4.237 -1.608 1.00 41.42 H new HETATM 0 HA MND A 21 4.590 1.997 -1.799 1.00 2.33 H new HETATM 315 N LMQ A 22 3.078 0.332 -3.149 1.00 30.13 N HETATM 316 CA LMQ A 22 2.267 -0.756 -3.696 1.00 15.02 C HETATM 317 CB LMQ A 22 2.299 -0.779 -5.241 1.00 1.54 C HETATM 318 CB2 LMQ A 22 1.896 0.587 -5.825 1.00 74.15 C HETATM 319 CG LMQ A 22 3.653 -1.228 -5.827 1.00 11.14 C HETATM 320 CD LMQ A 22 3.731 -1.053 -7.338 1.00 22.11 C HETATM 321 OE1 LMQ A 22 4.379 -0.144 -7.846 1.00 55.23 O HETATM 322 NE2 LMQ A 22 2.921 -1.762 -8.097 1.00 63.11 N HETATM 323 C LMQ A 22 2.701 -2.092 -3.082 1.00 41.44 C HETATM 324 O LMQ A 22 3.894 -2.301 -2.836 1.00 40.11 O HETATM 0 HE22 LMQ A 22 2.955 -1.662 -9.112 1.00 63.11 H new HETATM 0 HE21 LMQ A 22 2.260 -2.411 -7.670 1.00 63.11 H new HETATM 0 HB23 LMQ A 22 0.886 0.837 -5.502 1.00 74.15 H new HETATM 0 HB22 LMQ A 22 2.589 1.352 -5.474 1.00 74.15 H new HETATM 0 HB21 LMQ A 22 1.928 0.541 -6.914 1.00 74.15 H new HETATM 0 HG3 LMQ A 22 4.454 -0.656 -5.358 1.00 11.14 H new HETATM 0 HG2 LMQ A 22 3.822 -2.276 -5.578 1.00 11.14 H new HETATM 0 HB3 LMQ A 22 1.567 -1.530 -5.536 1.00 1.54 H new HETATM 0 HA LMQ A 22 1.226 -0.583 -3.423 1.00 15.02 H new HETATM 0 H LMQ A 22 3.577 0.961 -3.777 1.00 30.13 H new HETATM 335 N DHV A 23 1.747 -2.996 -2.857 1.00 24.32 N HETATM 336 CA DHV A 23 1.983 -4.326 -2.314 1.00 4.52 C HETATM 337 CB DHV A 23 1.668 -5.371 -3.415 1.00 72.12 C HETATM 338 CG1 DHV A 23 2.610 -5.222 -4.624 1.00 42.14 C HETATM 339 CG2 DHV A 23 1.788 -6.809 -2.896 1.00 14.32 C HETATM 340 OG3 DHV A 23 0.353 -5.179 -3.891 1.00 53.32 O HETATM 341 C DHV A 23 1.206 -4.530 -1.001 1.00 61.01 C HETATM 342 O DHV A 23 -0.007 -4.752 -1.066 1.00 62.43 O HETATM 0 HOG3 DHV A 23 0.157 -5.840 -4.588 1.00 53.32 H new HETATM 0 HG23 DHV A 23 2.804 -6.985 -2.542 1.00 14.32 H new HETATM 0 HG22 DHV A 23 1.087 -6.959 -2.075 1.00 14.32 H new HETATM 0 HG21 DHV A 23 1.559 -7.507 -3.701 1.00 14.32 H new HETATM 0 HG13 DHV A 23 2.497 -4.226 -5.053 1.00 42.14 H new HETATM 0 HG12 DHV A 23 3.641 -5.363 -4.301 1.00 42.14 H new HETATM 0 HG11 DHV A 23 2.359 -5.971 -5.375 1.00 42.14 H new HETATM 0 HA DHV A 23 3.029 -4.455 -2.037 1.00 4.52 H new ATOM 352 N ALA A 24 1.859 -4.473 0.170 1.00 35.22 N ATOM 353 CA ALA A 24 1.174 -4.677 1.451 1.00 1.22 C ATOM 354 C ALA A 24 1.670 -3.802 2.613 1.00 44.24 C ATOM 355 O ALA A 24 2.836 -3.890 3.019 1.00 12.31 O ATOM 356 CB ALA A 24 1.308 -6.154 1.834 1.00 42.14 C ATOM 0 H ALA A 24 2.858 -4.288 0.254 1.00 35.22 H new ATOM 0 HA ALA A 24 0.138 -4.375 1.294 1.00 1.22 H new ATOM 0 HB1 ALA A 24 0.805 -6.330 2.785 1.00 42.14 H new ATOM 0 HB2 ALA A 24 0.851 -6.773 1.062 1.00 42.14 H new ATOM 0 HB3 ALA A 24 2.363 -6.411 1.928 1.00 42.14 H new ATOM 362 N GLY A 25 0.711 -3.181 3.308 1.00 43.45 N ATOM 363 CA GLY A 25 0.908 -2.318 4.464 1.00 4.21 C ATOM 364 C GLY A 25 0.005 -1.099 4.339 1.00 42.23 C ATOM 365 O GLY A 25 -0.980 -0.974 5.073 1.00 44.43 O ATOM 0 H GLY A 25 -0.274 -3.276 3.061 1.00 43.45 H new ATOM 0 HA2 GLY A 25 0.681 -2.861 5.381 1.00 4.21 H new ATOM 0 HA3 GLY A 25 1.951 -2.008 4.528 1.00 4.21 H new ATOM 369 N GLY A 26 0.423 -0.132 3.533 1.00 44.23 N ATOM 370 CA GLY A 26 -0.295 1.097 3.250 1.00 13.11 C ATOM 371 C GLY A 26 -0.018 1.520 1.812 1.00 3.01 C ATOM 372 O GLY A 26 1.044 1.211 1.276 1.00 1.15 O ATOM 0 H GLY A 26 1.313 -0.189 3.038 1.00 44.23 H new ATOM 0 HA2 GLY A 26 -1.365 0.950 3.399 1.00 13.11 H new ATOM 0 HA3 GLY A 26 0.017 1.882 3.939 1.00 13.11 H new HETATM 376 N MND A 27 -0.873 2.366 1.248 1.00 14.31 N HETATM 377 CA MND A 27 -0.762 2.905 -0.103 1.00 23.33 C HETATM 378 CB MND A 27 -1.108 4.404 -0.048 1.00 71.45 C HETATM 379 CG MND A 27 -0.942 5.184 -1.356 1.00 13.42 C HETATM 380 OD1 MND A 27 -0.531 4.672 -2.396 1.00 71.14 O HETATM 381 ND2 MND A 27 -1.024 6.514 -1.232 1.00 63.03 N HETATM 382 CE2 MND A 27 -0.976 7.503 -2.299 1.00 52.42 C HETATM 383 C MND A 27 -1.683 2.127 -1.032 1.00 55.35 C HETATM 384 O MND A 27 -2.878 2.421 -1.099 1.00 40.31 O HETATM 0 HE23 MND A 27 -0.027 7.421 -2.829 1.00 52.42 H new HETATM 0 HE22 MND A 27 -1.796 7.327 -2.995 1.00 52.42 H new HETATM 0 HE21 MND A 27 -1.069 8.502 -1.873 1.00 52.42 H new HETATM 0 HD2 MND A 27 -1.132 6.875 -0.284 1.00 63.03 H new HETATM 0 HB3 MND A 27 -2.142 4.505 0.283 1.00 71.45 H new HETATM 0 HB2 MND A 27 -0.483 4.872 0.712 1.00 71.45 H new HETATM 0 HA MND A 27 0.250 2.801 -0.495 1.00 23.33 H new HETATM 0 H MND A 27 -1.143 2.976 2.020 1.00 14.31 H new ATOM 393 N ILE A 28 -1.190 1.049 -1.649 1.00 41.23 N ATOM 394 CA ILE A 28 -1.981 0.237 -2.574 1.00 61.55 C ATOM 395 C ILE A 28 -1.820 -1.242 -2.246 1.00 11.00 C ATOM 396 O ILE A 28 -0.695 -1.694 -2.023 1.00 1.11 O ATOM 397 CB ILE A 28 -1.624 0.565 -4.042 1.00 22.44 C ATOM 398 CG1 ILE A 28 -1.666 2.098 -4.249 1.00 33.21 C ATOM 399 CG2 ILE A 28 -2.525 -0.211 -5.023 1.00 33.12 C ATOM 400 CD1 ILE A 28 -1.695 2.593 -5.687 1.00 52.44 C ATOM 0 H ILE A 28 -0.234 0.717 -1.521 1.00 41.23 H new ATOM 0 HA ILE A 28 -3.036 0.482 -2.451 1.00 61.55 H new ATOM 0 HB ILE A 28 -0.608 0.233 -4.258 1.00 22.44 H new ATOM 0 HG12 ILE A 28 -2.547 2.486 -3.738 1.00 33.21 H new ATOM 0 HG13 ILE A 28 -0.795 2.532 -3.757 1.00 33.21 H new ATOM 0 HG21 ILE A 28 -2.250 0.041 -6.047 1.00 33.12 H new ATOM 0 HG22 ILE A 28 -2.396 -1.282 -4.866 1.00 33.12 H new ATOM 0 HG23 ILE A 28 -3.567 0.059 -4.851 1.00 33.12 H new ATOM 0 HD11 ILE A 28 -1.723 3.683 -5.696 1.00 52.44 H new ATOM 0 HD12 ILE A 28 -0.802 2.249 -6.208 1.00 52.44 H new ATOM 0 HD13 ILE A 28 -2.581 2.203 -6.188 1.00 52.44 H new HETATM 412 O HTN A 29 -5.048 -3.468 -0.892 1.00 10.51 O HETATM 413 C HTN A 29 -3.836 -3.666 -0.785 1.00 15.44 C HETATM 414 CE HTN A 29 -2.808 -7.922 -4.032 1.00 1.42 C HETATM 415 N HTN A 29 -2.922 -1.995 -2.266 1.00 51.13 N HETATM 416 CA HTN A 29 -2.935 -3.427 -1.986 1.00 10.42 C HETATM 417 CB HTN A 29 -3.356 -4.202 -3.242 1.00 32.12 C HETATM 418 OG HTN A 29 -2.424 -3.937 -4.286 1.00 74.24 O HETATM 419 CG HTN A 29 -3.436 -5.724 -3.044 1.00 33.44 C HETATM 420 OD1 HTN A 29 -4.143 -6.247 -2.187 1.00 64.33 O HETATM 421 ND2 HTN A 29 -2.765 -6.465 -3.922 1.00 13.44 N HETATM 0 HD22 HTN A 29 -2.164 -5.970 -4.581 1.00 13.44 H new HETATM 0 HOG HTN A 29 -1.536 -4.256 -4.021 1.00 74.24 H new HETATM 0 HE3 HTN A 29 -2.472 -8.368 -3.096 1.00 1.42 H new HETATM 0 HE2 HTN A 29 -3.829 -8.241 -4.240 1.00 1.42 H new HETATM 0 HE1 HTN A 29 -2.155 -8.245 -4.843 1.00 1.42 H new HETATM 0 HB3 HTN A 29 -4.361 -3.859 -3.488 1.00 32.12 H new HETATM 0 HA HTN A 29 -1.942 -3.796 -1.731 1.00 10.42 H new HETATM 430 N TBG A 30 -3.246 -4.038 0.355 1.00 35.00 N HETATM 431 CA TBG A 30 -3.964 -4.292 1.599 1.00 14.05 C HETATM 432 CB TBG A 30 -3.813 -5.773 2.069 1.00 72.10 C HETATM 433 CG1 TBG A 30 -4.069 -6.754 0.912 1.00 24.20 C HETATM 434 CG2 TBG A 30 -2.427 -6.153 2.618 1.00 34.33 C HETATM 435 CG3 TBG A 30 -4.863 -6.076 3.151 1.00 24.45 C HETATM 436 C TBG A 30 -3.485 -3.220 2.585 1.00 64.21 C HETATM 437 O TBG A 30 -2.283 -3.161 2.874 1.00 73.50 O HETATM 0 HG33 TBG A 30 -4.714 -5.408 4.000 1.00 24.45 H new HETATM 0 HG32 TBG A 30 -5.862 -5.925 2.741 1.00 24.45 H new HETATM 0 HG31 TBG A 30 -4.759 -7.110 3.480 1.00 24.45 H new HETATM 0 HG23 TBG A 30 -1.674 -5.997 1.845 1.00 34.33 H new HETATM 0 HG22 TBG A 30 -2.195 -5.530 3.482 1.00 34.33 H new HETATM 0 HG21 TBG A 30 -2.429 -7.201 2.916 1.00 34.33 H new HETATM 0 HG13 TBG A 30 -5.081 -6.612 0.532 1.00 24.20 H new HETATM 0 HG12 TBG A 30 -3.352 -6.569 0.113 1.00 24.20 H new HETATM 0 HG11 TBG A 30 -3.956 -7.777 1.271 1.00 24.20 H new HETATM 0 HA TBG A 30 -5.045 -4.202 1.490 1.00 14.05 H new HETATM 449 N DHV A 31 -4.402 -2.408 3.124 1.00 44.34 N HETATM 450 CA DHV A 31 -4.058 -1.344 4.060 1.00 50.44 C HETATM 451 CB DHV A 31 -4.105 -1.824 5.541 1.00 44.04 C HETATM 452 CG1 DHV A 31 -5.544 -1.987 6.050 1.00 62.41 C HETATM 453 CG2 DHV A 31 -3.371 -3.143 5.824 1.00 31.31 C HETATM 454 OG3 DHV A 31 -3.432 -0.879 6.345 1.00 5.44 O HETATM 455 C DHV A 31 -4.904 -0.087 3.789 1.00 30.31 C HETATM 456 O DHV A 31 -6.059 -0.160 3.343 1.00 2.04 O HETATM 0 HOG3 DHV A 31 -2.514 -0.767 6.020 1.00 5.44 H new HETATM 0 HG23 DHV A 31 -3.812 -3.940 5.225 1.00 31.31 H new HETATM 0 HG22 DHV A 31 -2.317 -3.036 5.566 1.00 31.31 H new HETATM 0 HG21 DHV A 31 -3.462 -3.390 6.882 1.00 31.31 H new HETATM 0 HG13 DHV A 31 -6.063 -1.030 5.987 1.00 62.41 H new HETATM 0 HG12 DHV A 31 -6.065 -2.723 5.438 1.00 62.41 H new HETATM 0 HG11 DHV A 31 -5.527 -2.323 7.087 1.00 62.41 H new HETATM 0 HA DHV A 31 -3.019 -1.062 3.891 1.00 50.44 H new ATOM 466 N GLY A 32 -4.348 1.053 4.203 1.00 44.44 N ATOM 467 CA GLY A 32 -4.916 2.378 4.075 1.00 52.12 C ATOM 468 C GLY A 32 -4.494 2.952 2.730 1.00 33.24 C ATOM 469 O GLY A 32 -3.294 3.127 2.503 1.00 44.31 O ATOM 0 H GLY A 32 -3.437 1.067 4.662 1.00 44.44 H new ATOM 0 HA2 GLY A 32 -6.003 2.333 4.144 1.00 52.12 H new ATOM 0 HA3 GLY A 32 -4.571 3.019 4.886 1.00 52.12 H new HETATM 473 N MND A 33 -5.459 3.312 1.892 1.00 50.33 N HETATM 474 CA MND A 33 -5.297 3.862 0.554 1.00 25.42 C HETATM 475 CB MND A 33 -5.543 5.377 0.507 1.00 21.31 C HETATM 476 CG MND A 33 -5.557 5.879 -0.942 1.00 43.10 C HETATM 477 OD1 MND A 33 -4.700 5.518 -1.749 1.00 2.45 O HETATM 478 ND2 MND A 33 -6.580 6.642 -1.339 1.00 14.35 N HETATM 479 CE2 MND A 33 -6.853 6.952 -2.730 1.00 12.21 C HETATM 480 C MND A 33 -6.282 3.134 -0.355 1.00 5.14 C HETATM 481 O MND A 33 -7.443 2.952 0.030 1.00 41.11 O HETATM 0 HE23 MND A 33 -5.998 7.473 -3.161 1.00 12.21 H new HETATM 0 HE22 MND A 33 -7.030 6.028 -3.281 1.00 12.21 H new HETATM 0 HE21 MND A 33 -7.736 7.588 -2.795 1.00 12.21 H new HETATM 0 HD2 MND A 33 -7.201 7.026 -0.627 1.00 14.35 H new HETATM 0 HB3 MND A 33 -6.493 5.611 0.988 1.00 21.31 H new HETATM 0 HB2 MND A 33 -4.765 5.894 1.069 1.00 21.31 H new HETATM 0 HA MND A 33 -4.268 3.715 0.226 1.00 25.42 H new ATOM 490 N ILE A 34 -5.841 2.684 -1.529 1.00 40.42 N ATOM 491 CA ILE A 34 -6.695 1.991 -2.486 1.00 60.35 C ATOM 492 C ILE A 34 -6.372 0.490 -2.539 1.00 45.13 C ATOM 493 O ILE A 34 -5.219 0.085 -2.391 1.00 12.32 O ATOM 494 CB ILE A 34 -6.644 2.731 -3.845 1.00 75.03 C ATOM 495 CG1 ILE A 34 -7.652 2.115 -4.832 1.00 72.21 C ATOM 496 CG2 ILE A 34 -5.229 2.807 -4.435 1.00 11.51 C ATOM 497 CD1 ILE A 34 -8.020 3.041 -5.998 1.00 33.23 C ATOM 0 H ILE A 34 -4.876 2.792 -1.842 1.00 40.42 H new ATOM 0 HA ILE A 34 -7.736 2.021 -2.165 1.00 60.35 H new ATOM 0 HB ILE A 34 -6.936 3.765 -3.661 1.00 75.03 H new ATOM 0 HG12 ILE A 34 -7.236 1.190 -5.232 1.00 72.21 H new ATOM 0 HG13 ILE A 34 -8.560 1.849 -4.291 1.00 72.21 H new ATOM 0 HG21 ILE A 34 -5.260 3.337 -5.387 1.00 11.51 H new ATOM 0 HG22 ILE A 34 -4.575 3.339 -3.744 1.00 11.51 H new ATOM 0 HG23 ILE A 34 -4.846 1.799 -4.593 1.00 11.51 H new ATOM 0 HD11 ILE A 34 -8.734 2.538 -6.651 1.00 33.23 H new ATOM 0 HD12 ILE A 34 -8.466 3.956 -5.609 1.00 33.23 H new ATOM 0 HD13 ILE A 34 -7.122 3.287 -6.564 1.00 33.23 H new HETATM 509 N MND A 35 -7.362 -0.353 -2.820 1.00 1.24 N HETATM 510 CA MND A 35 -7.194 -1.803 -2.921 1.00 23.41 C HETATM 511 CB MND A 35 -7.322 -2.250 -4.387 1.00 24.11 C HETATM 512 CG MND A 35 -7.046 -3.735 -4.664 1.00 64.42 C HETATM 513 OD1 MND A 35 -6.533 -4.082 -5.731 1.00 72.01 O HETATM 514 ND2 MND A 35 -7.392 -4.664 -3.770 1.00 35.22 N HETATM 515 CE2 MND A 35 -7.010 -6.069 -3.829 1.00 42.40 C HETATM 516 C MND A 35 -8.240 -2.409 -2.005 1.00 65.45 C HETATM 517 O MND A 35 -9.409 -2.516 -2.376 1.00 2.14 O HETATM 0 HE23 MND A 35 -7.390 -6.511 -4.750 1.00 42.40 H new HETATM 0 HE22 MND A 35 -5.923 -6.152 -3.809 1.00 42.40 H new HETATM 0 HE21 MND A 35 -7.430 -6.597 -2.973 1.00 42.40 H new HETATM 0 HD2 MND A 35 -7.969 -4.367 -2.983 1.00 35.22 H new HETATM 0 HB3 MND A 35 -8.330 -2.018 -4.730 1.00 24.11 H new HETATM 0 HB2 MND A 35 -6.635 -1.655 -4.989 1.00 24.11 H new HETATM 0 HA MND A 35 -6.205 -2.138 -2.609 1.00 23.41 H new ATOM 526 N VAL A 36 -7.832 -2.814 -0.807 1.00 72.22 N ATOM 527 CA VAL A 36 -8.733 -3.380 0.177 1.00 62.53 C ATOM 528 C VAL A 36 -8.320 -2.945 1.578 1.00 34.12 C ATOM 529 O VAL A 36 -7.150 -3.023 1.953 1.00 25.34 O ATOM 530 CB VAL A 36 -8.860 -4.916 0.068 1.00 61.03 C ATOM 531 CG1 VAL A 36 -9.720 -5.346 -1.123 1.00 54.12 C ATOM 532 CG2 VAL A 36 -7.528 -5.667 0.008 1.00 73.31 C ATOM 0 H VAL A 36 -6.863 -2.757 -0.495 1.00 72.22 H new ATOM 0 HA VAL A 36 -9.729 -2.989 -0.032 1.00 62.53 H new ATOM 0 HB VAL A 36 -9.349 -5.194 1.002 1.00 61.03 H new ATOM 0 HG11 VAL A 36 -9.778 -6.434 -1.156 1.00 54.12 H new ATOM 0 HG12 VAL A 36 -10.723 -4.932 -1.016 1.00 54.12 H new ATOM 0 HG13 VAL A 36 -9.272 -4.979 -2.046 1.00 54.12 H new ATOM 0 HG21 VAL A 36 -7.717 -6.738 -0.067 1.00 73.31 H new ATOM 0 HG22 VAL A 36 -6.963 -5.336 -0.863 1.00 73.31 H new ATOM 0 HG23 VAL A 36 -6.954 -5.463 0.912 1.00 73.31 H new HETATM 542 O HTN A 37 -10.982 -0.694 4.285 1.00 23.44 O HETATM 543 C HTN A 37 -9.781 -0.706 4.001 1.00 44.14 C HETATM 544 CE HTN A 37 -10.333 -1.750 8.147 1.00 3.22 C HETATM 545 N HTN A 37 -9.298 -2.473 2.349 1.00 60.53 N HETATM 546 CA HTN A 37 -9.097 -2.044 3.722 1.00 5.32 C HETATM 547 CB HTN A 37 -9.682 -3.135 4.631 1.00 14.14 C HETATM 548 OG HTN A 37 -9.106 -4.405 4.387 1.00 60.52 O HETATM 549 CG HTN A 37 -9.445 -2.780 6.097 1.00 14.04 C HETATM 550 OD1 HTN A 37 -8.404 -3.149 6.630 1.00 41.21 O HETATM 551 ND2 HTN A 37 -10.420 -2.175 6.760 1.00 11.03 N HETATM 0 HD22 HTN A 37 -11.292 -1.995 6.262 1.00 11.03 H new HETATM 0 HOG HTN A 37 -8.502 -4.637 5.123 1.00 60.52 H new HETATM 0 HE3 HTN A 37 -10.144 -2.616 8.782 1.00 3.22 H new HETATM 0 HE2 HTN A 37 -9.519 -1.034 8.258 1.00 3.22 H new HETATM 0 HE1 HTN A 37 -11.271 -1.281 8.443 1.00 3.22 H new HETATM 0 HB3 HTN A 37 -10.748 -3.187 4.410 1.00 14.14 H new HETATM 0 HA HTN A 37 -8.033 -1.901 3.910 1.00 5.32 H new HETATM 0 H HTN A 37 -9.843 -1.895 1.709 1.00 60.53 H new ATOM 560 N ALA A 38 -9.059 0.414 3.949 1.00 61.00 N ATOM 561 CA ALA A 38 -9.637 1.723 4.222 1.00 54.24 C ATOM 562 C ALA A 38 -9.177 2.766 3.216 1.00 55.00 C ATOM 563 O ALA A 38 -7.984 2.898 2.985 1.00 12.50 O ATOM 564 CB ALA A 38 -9.232 2.167 5.626 1.00 14.13 C ATOM 0 H ALA A 38 -8.066 0.436 3.718 1.00 61.00 H new ATOM 0 HA ALA A 38 -10.721 1.635 4.143 1.00 54.24 H new ATOM 0 HB1 ALA A 38 -9.662 3.146 5.836 1.00 14.13 H new ATOM 0 HB2 ALA A 38 -9.599 1.445 6.356 1.00 14.13 H new ATOM 0 HB3 ALA A 38 -8.145 2.226 5.690 1.00 14.13 H new HETATM 570 N MND A 39 -10.110 3.540 2.668 1.00 65.25 N HETATM 571 CA MND A 39 -9.843 4.606 1.709 1.00 64.22 C HETATM 572 CB MND A 39 -10.080 5.952 2.416 1.00 41.23 C HETATM 573 CG MND A 39 -9.331 7.112 1.766 1.00 72.33 C HETATM 574 OD1 MND A 39 -8.601 7.830 2.452 1.00 50.02 O HETATM 575 ND2 MND A 39 -9.526 7.380 0.474 1.00 65.35 N HETATM 576 CE2 MND A 39 -8.877 8.500 -0.197 1.00 32.21 C HETATM 577 C MND A 39 -10.702 4.392 0.462 1.00 64.23 C HETATM 578 O MND A 39 -11.762 5.011 0.306 1.00 63.14 O HETATM 0 HE23 MND A 39 -9.168 9.432 0.287 1.00 32.21 H new HETATM 0 HE22 MND A 39 -7.795 8.382 -0.138 1.00 32.21 H new HETATM 0 HE21 MND A 39 -9.182 8.524 -1.243 1.00 32.21 H new HETATM 0 HD2 MND A 39 -10.151 6.780 -0.064 1.00 65.35 H new HETATM 0 HB3 MND A 39 -11.148 6.172 2.416 1.00 41.23 H new HETATM 0 HB2 MND A 39 -9.772 5.867 3.458 1.00 41.23 H new HETATM 0 HA MND A 39 -8.810 4.601 1.362 1.00 64.22 H new ATOM 587 N VAL A 40 -10.275 3.480 -0.412 1.00 25.50 N ATOM 588 CA VAL A 40 -10.980 3.141 -1.645 1.00 40.43 C ATOM 589 C VAL A 40 -10.818 1.648 -1.957 1.00 20.11 C ATOM 590 O VAL A 40 -9.756 1.074 -1.701 1.00 12.42 O ATOM 591 CB VAL A 40 -10.518 4.006 -2.848 1.00 75.44 C ATOM 592 CG1 VAL A 40 -11.638 4.920 -3.345 1.00 40.14 C ATOM 593 CG2 VAL A 40 -9.304 4.906 -2.590 1.00 52.22 C ATOM 0 H VAL A 40 -9.415 2.948 -0.279 1.00 25.50 H new ATOM 0 HA VAL A 40 -12.036 3.360 -1.485 1.00 40.43 H new ATOM 0 HB VAL A 40 -10.233 3.256 -3.586 1.00 75.44 H new ATOM 0 HG11 VAL A 40 -11.279 5.511 -4.188 1.00 40.14 H new ATOM 0 HG12 VAL A 40 -12.488 4.315 -3.662 1.00 40.14 H new ATOM 0 HG13 VAL A 40 -11.948 5.587 -2.540 1.00 40.14 H new ATOM 0 HG21 VAL A 40 -9.067 5.465 -3.495 1.00 52.22 H new ATOM 0 HG22 VAL A 40 -9.532 5.602 -1.783 1.00 52.22 H new ATOM 0 HG23 VAL A 40 -8.449 4.292 -2.309 1.00 52.22 H new HETATM 603 N DSN A 41 -11.830 1.028 -2.567 1.00 14.51 N HETATM 604 CA DSN A 41 -11.796 -0.385 -2.934 1.00 45.33 C HETATM 605 C DSN A 41 -12.773 -1.192 -2.075 1.00 62.21 C HETATM 606 O DSN A 41 -13.884 -0.729 -1.789 1.00 3.21 O HETATM 607 CB DSN A 41 -12.065 -0.548 -4.436 1.00 20.01 C HETATM 608 OG DSN A 41 -11.286 0.363 -5.202 1.00 12.52 O HETATM 0 HG DSN A 41 -11.476 0.236 -6.155 1.00 12.52 H new HETATM 0 HB3 DSN A 41 -11.837 -1.570 -4.740 1.00 20.01 H new HETATM 0 HB2 DSN A 41 -13.123 -0.384 -4.638 1.00 20.01 H new HETATM 0 HA DSN A 41 -10.801 -0.783 -2.736 1.00 45.33 H new ATOM 614 N VAL A 42 -12.392 -2.399 -1.648 1.00 31.03 N ATOM 615 CA VAL A 42 -13.266 -3.237 -0.824 1.00 74.41 C ATOM 616 C VAL A 42 -12.829 -3.142 0.639 1.00 41.13 C ATOM 617 O VAL A 42 -11.765 -3.625 1.041 1.00 0.31 O ATOM 618 CB VAL A 42 -13.429 -4.660 -1.390 1.00 62.12 C ATOM 619 CG1 VAL A 42 -14.573 -5.368 -0.654 1.00 52.44 C ATOM 620 CG2 VAL A 42 -13.750 -4.601 -2.894 1.00 43.23 C ATOM 0 H VAL A 42 -11.486 -2.817 -1.859 1.00 31.03 H new ATOM 0 HA VAL A 42 -14.287 -2.856 -0.858 1.00 74.41 H new ATOM 0 HB VAL A 42 -12.498 -5.209 -1.248 1.00 62.12 H new ATOM 0 HG11 VAL A 42 -14.692 -6.376 -1.051 1.00 52.44 H new ATOM 0 HG12 VAL A 42 -14.343 -5.422 0.410 1.00 52.44 H new ATOM 0 HG13 VAL A 42 -15.498 -4.810 -0.797 1.00 52.44 H new ATOM 0 HG21 VAL A 42 -13.863 -5.613 -3.282 1.00 43.23 H new ATOM 0 HG22 VAL A 42 -14.677 -4.048 -3.047 1.00 43.23 H new ATOM 0 HG23 VAL A 42 -12.938 -4.099 -3.420 1.00 43.23 H new HETATM 630 N DSG A 43 -13.689 -2.555 1.464 1.00 73.23 N HETATM 631 CA DSG A 43 -13.482 -2.328 2.880 1.00 64.21 C HETATM 632 C DSG A 43 -14.375 -1.163 3.259 1.00 75.12 C HETATM 633 O DSG A 43 -15.598 -1.328 3.256 1.00 42.41 O HETATM 634 CB DSG A 43 -13.837 -3.555 3.725 1.00 31.11 C HETATM 635 CG DSG A 43 -13.716 -3.235 5.209 1.00 41.54 C HETATM 636 OD1 DSG A 43 -12.819 -2.507 5.634 1.00 55.23 O HETATM 637 ND2 DSG A 43 -14.572 -3.801 6.034 1.00 42.45 N HETATM 0 HD22 DSG A 43 -14.519 -3.609 7.034 1.00 42.45 H new HETATM 0 HD21 DSG A 43 -15.288 -4.432 5.673 1.00 42.45 H new HETATM 0 HB3 DSG A 43 -14.853 -3.878 3.498 1.00 31.11 H new HETATM 0 HB2 DSG A 43 -13.175 -4.383 3.470 1.00 31.11 H new HETATM 0 HA DSG A 43 -12.429 -2.121 3.072 1.00 64.21 H new HETATM 0 H DSG A 43 -14.341 -1.968 0.943 1.00 73.23 H new HETATM 644 N M2S A 44 -13.793 -0.011 3.580 1.00 24.22 N HETATM 645 CA M2S A 44 -14.525 1.188 3.948 1.00 55.15 C HETATM 646 CB M2S A 44 -14.598 1.341 5.501 1.00 62.22 C HETATM 647 CG1 M2S A 44 -15.360 2.634 5.832 1.00 72.14 C HETATM 648 CG2 M2S A 44 -15.454 0.182 6.056 1.00 60.35 C HETATM 649 CG M2S A 44 -13.182 1.327 6.147 1.00 13.24 C HETATM 650 SD M2S A 44 -12.877 2.076 7.786 1.00 51.11 S HETATM 651 OE M2S A 44 -11.227 1.386 8.082 1.00 21.31 O HETATM 652 CE M2S A 44 -13.768 0.969 8.891 1.00 33.14 C HETATM 653 C M2S A 44 -13.907 2.391 3.224 1.00 51.41 C HETATM 654 O M2S A 44 -12.685 2.497 3.106 1.00 12.00 O HETATM 0 HG23 M2S A 44 -16.454 0.230 5.626 1.00 60.35 H new HETATM 0 HG22 M2S A 44 -14.992 -0.770 5.793 1.00 60.35 H new HETATM 0 HG21 M2S A 44 -15.521 0.266 7.141 1.00 60.35 H new HETATM 0 HG13 M2S A 44 -14.835 3.486 5.400 1.00 72.14 H new HETATM 0 HG12 M2S A 44 -16.367 2.579 5.417 1.00 72.14 H new HETATM 0 HG11 M2S A 44 -15.419 2.755 6.914 1.00 72.14 H new HETATM 0 HG3 M2S A 44 -12.873 0.284 6.212 1.00 13.24 H new HETATM 0 HG2 M2S A 44 -12.507 1.816 5.444 1.00 13.24 H new HETATM 0 HE3 M2S A 44 -13.308 0.993 9.879 1.00 33.14 H new HETATM 0 HE2 M2S A 44 -14.807 1.290 8.967 1.00 33.14 H new HETATM 0 HE1 M2S A 44 -13.730 -0.047 8.497 1.00 33.14 H new HETATM 0 HA M2S A 44 -15.563 1.120 3.624 1.00 55.15 H new HETATM 668 N DSG A 45 -14.747 3.388 2.945 1.00 23.04 N HETATM 669 CA DSG A 45 -14.413 4.639 2.291 1.00 44.13 C HETATM 670 C DSG A 45 -15.321 4.743 1.072 1.00 62.32 C HETATM 671 O DSG A 45 -16.527 4.927 1.219 1.00 4.52 O HETATM 672 CB DSG A 45 -14.523 5.828 3.270 1.00 3.15 C HETATM 673 CG DSG A 45 -15.945 6.266 3.611 1.00 12.21 C HETATM 674 OD1 DSG A 45 -16.330 7.406 3.365 1.00 12.12 O HETATM 675 ND2 DSG A 45 -16.690 5.481 4.379 1.00 34.45 N HETATM 0 HD22 DSG A 45 -17.643 5.757 4.618 1.00 34.45 H new HETATM 0 HD21 DSG A 45 -16.310 4.602 4.730 1.00 34.45 H new HETATM 0 HB3 DSG A 45 -14.011 5.564 4.195 1.00 3.15 H new HETATM 0 HB2 DSG A 45 -13.991 6.679 2.843 1.00 3.15 H new HETATM 0 HA DSG A 45 -13.374 4.667 1.961 1.00 44.13 H new ATOM 682 N GLN A 46 -14.766 4.481 -0.109 1.00 2.53 N ATOM 683 CA GLN A 46 -15.484 4.506 -1.376 1.00 11.10 C ATOM 684 C GLN A 46 -15.231 3.165 -2.054 1.00 14.44 C ATOM 685 O GLN A 46 -14.083 2.769 -2.227 1.00 13.24 O ATOM 686 CB GLN A 46 -14.996 5.687 -2.223 1.00 3.14 C ATOM 687 CG GLN A 46 -15.804 6.964 -1.981 1.00 55.44 C ATOM 688 CD GLN A 46 -16.975 7.086 -2.955 1.00 23.05 C ATOM 689 OE1 GLN A 46 -18.132 6.836 -2.631 1.00 21.23 O ATOM 690 NE2 GLN A 46 -16.713 7.456 -4.196 1.00 3.32 N ATOM 0 H GLN A 46 -13.780 4.240 -0.211 1.00 2.53 H new ATOM 0 HA GLN A 46 -16.556 4.645 -1.236 1.00 11.10 H new ATOM 0 HB2 GLN A 46 -13.946 5.879 -2.000 1.00 3.14 H new ATOM 0 HB3 GLN A 46 -15.054 5.420 -3.278 1.00 3.14 H new ATOM 0 HG2 GLN A 46 -16.180 6.968 -0.958 1.00 55.44 H new ATOM 0 HG3 GLN A 46 -15.153 7.832 -2.085 1.00 55.44 H new ATOM 0 HE21 GLN A 46 -15.754 7.666 -4.474 1.00 3.32 H new ATOM 0 HE22 GLN A 46 -17.469 7.532 -4.876 1.00 3.32 H new HETATM 699 N 2TL A 47 -16.280 2.479 -2.487 1.00 53.50 N HETATM 700 CA 2TL A 47 -16.164 1.186 -3.136 1.00 41.44 C HETATM 701 CB 2TL A 47 -16.086 1.305 -4.665 1.00 15.41 C HETATM 702 OG1 2TL A 47 -14.759 1.620 -5.034 1.00 12.14 O HETATM 703 CG2 2TL A 47 -17.039 2.338 -5.284 1.00 64.32 C HETATM 704 C 2TL A 47 -17.292 0.296 -2.638 1.00 42.03 C HETATM 705 O 2TL A 47 -18.467 0.617 -2.838 1.00 54.10 O HETATM 0 HG23 2TL A 47 -18.069 2.073 -5.044 1.00 64.32 H new HETATM 0 HG22 2TL A 47 -16.815 3.326 -4.882 1.00 64.32 H new HETATM 0 HG21 2TL A 47 -16.910 2.349 -6.366 1.00 64.32 H new HETATM 0 HG1 2TL A 47 -14.286 1.996 -4.263 1.00 12.14 H new HETATM 0 HB 2TL A 47 -16.403 0.338 -5.057 1.00 15.41 H new HETATM 0 HA 2TL A 47 -15.219 0.716 -2.865 1.00 41.44 H new ATOM 713 N THR A 48 -16.933 -0.766 -1.916 1.00 34.11 N ATOM 714 CA THR A 48 -17.898 -1.718 -1.370 1.00 74.42 C ATOM 715 C THR A 48 -17.508 -2.098 0.057 1.00 74.30 C ATOM 716 O THR A 48 -16.309 -2.231 0.322 1.00 52.53 O ATOM 717 CB THR A 48 -17.990 -2.949 -2.284 1.00 30.33 C ATOM 718 OG1 THR A 48 -18.169 -2.567 -3.635 1.00 21.51 O ATOM 719 CG2 THR A 48 -19.149 -3.877 -1.904 1.00 51.54 C ATOM 720 OXT THR A 48 -18.406 -2.328 0.865 1.00 70.44 O ATOM 0 H THR A 48 -15.963 -0.990 -1.694 1.00 34.11 H new ATOM 0 HA THR A 48 -18.885 -1.258 -1.330 1.00 74.42 H new ATOM 0 HB THR A 48 -17.048 -3.482 -2.156 1.00 30.33 H new ATOM 0 HG1 THR A 48 -18.223 -3.368 -4.197 1.00 21.51 H new ATOM 0 HG21 THR A 48 -19.169 -4.731 -2.581 1.00 51.54 H new ATOM 0 HG22 THR A 48 -19.013 -4.228 -0.881 1.00 51.54 H new ATOM 0 HG23 THR A 48 -20.090 -3.333 -1.979 1.00 51.54 H new TER 728 THR A 48