USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, 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 H1 : A 1 GLY N : A 0 MHE C1 :(NH2R) 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 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 27 MND H : 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 43 DSG H2 : A 43 DSG N : A 42 VAL C :(H bumps) USER MOD NoAdj-H: A 43 DSG H : 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 Single : A 1 GLY N :NH3+ -157:sc= 0.00857 (180deg=0) USER MOD Single : A 16 HVA OG3 : rot 29:sc= 0.713 USER MOD Single : A 23 DHV OG3 : rot 180:sc= -0.01 USER MOD Single : A 29 HTN OG : rot 95:sc= 0.108 USER MOD Single : A 31 DHV OG3 : rot 51:sc= 1.08 USER MOD Single : A 37 HTN OG : rot 180:sc= -0.0578 USER MOD Single : A 41 DSN OG : rot 180:sc= 0 USER MOD Single : A 44 M2S CE :methyl -176:sc= 0 (180deg=-0.0225) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 2TL OG1 : rot 2:sc= 0.938 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 17.786 3.955 4.018 1.00 14.23 C HETATM 2 O1 MHE A 0 18.556 4.850 3.649 1.00 2.44 O HETATM 3 C2 MHE A 0 17.027 3.962 5.226 1.00 31.14 C HETATM 4 O2 MHE A 0 17.454 3.434 6.261 1.00 22.14 O HETATM 5 C3 MHE A 0 15.624 4.581 5.143 1.00 22.34 C HETATM 6 C4 MHE A 0 14.669 3.999 6.207 1.00 41.20 C HETATM 7 C5 MHE A 0 13.210 4.513 6.192 1.00 44.13 C HETATM 8 C6 MHE A 0 12.502 4.242 4.859 1.00 32.32 C HETATM 9 C7 MHE A 0 13.140 6.018 6.484 1.00 45.41 C HETATM 10 C8 MHE A 0 12.445 3.766 7.291 1.00 33.14 C HETATM 0 H8B MHE A 0 12.473 2.695 7.090 1.00 33.14 H new HETATM 0 H8A MHE A 0 12.908 3.966 8.257 1.00 33.14 H new HETATM 0 H8 MHE A 0 11.409 4.105 7.308 1.00 33.14 H new HETATM 0 H7B MHE A 0 13.566 6.218 7.467 1.00 45.41 H new HETATM 0 H7A MHE A 0 13.705 6.562 5.727 1.00 45.41 H new HETATM 0 H7 MHE A 0 12.100 6.344 6.465 1.00 45.41 H new HETATM 0 H6B MHE A 0 13.040 4.741 4.053 1.00 32.32 H new HETATM 0 H6A MHE A 0 12.480 3.169 4.670 1.00 32.32 H new HETATM 0 H6 MHE A 0 11.482 4.623 4.905 1.00 32.32 H new HETATM 0 H4A MHE A 0 14.649 2.916 6.089 1.00 41.20 H new HETATM 0 H4 MHE A 0 15.091 4.204 7.191 1.00 41.20 H new HETATM 0 H3A MHE A 0 15.696 5.661 5.273 1.00 22.34 H new HETATM 0 H3 MHE A 0 15.209 4.407 4.150 1.00 22.34 H new ATOM 24 N GLY A 1 17.848 2.675 3.622 1.00 2.41 N ATOM 25 CA GLY A 1 18.598 2.305 2.426 1.00 61.33 C ATOM 26 C GLY A 1 17.844 2.747 1.182 1.00 10.34 C ATOM 27 O GLY A 1 16.626 2.916 1.245 1.00 35.02 O ATOM 0 H3 GLY A 1 18.496 2.738 4.433 1.00 2.41 H new ATOM 0 HA2 GLY A 1 19.584 2.769 2.447 1.00 61.33 H new ATOM 0 HA3 GLY A 1 18.753 1.226 2.403 1.00 61.33 H new HETATM 31 N I2M A 2 18.547 2.825 0.057 1.00 52.54 N HETATM 32 CA I2M A 2 18.012 3.236 -1.239 1.00 15.21 C HETATM 33 CB I2M A 2 18.569 4.640 -1.672 1.00 10.32 C HETATM 34 CG3 I2M A 2 20.013 4.593 -2.220 1.00 22.13 C HETATM 35 CG2 I2M A 2 17.692 5.194 -2.813 1.00 65.10 C HETATM 36 CG1 I2M A 2 18.650 5.693 -0.525 1.00 53.12 C HETATM 37 CD1 I2M A 2 17.349 6.111 0.164 1.00 31.23 C HETATM 38 C I2M A 2 18.290 2.086 -2.223 1.00 13.33 C HETATM 39 O I2M A 2 19.452 1.723 -2.436 1.00 53.03 O HETATM 0 HG33 I2M A 2 20.681 4.202 -1.453 1.00 22.13 H new HETATM 0 HG32 I2M A 2 20.049 3.946 -3.096 1.00 22.13 H new HETATM 0 HG31 I2M A 2 20.329 5.598 -2.498 1.00 22.13 H new HETATM 0 HG23 I2M A 2 17.721 4.509 -3.660 1.00 65.10 H new HETATM 0 HG22 I2M A 2 16.664 5.297 -2.465 1.00 65.10 H new HETATM 0 HG21 I2M A 2 18.070 6.169 -3.122 1.00 65.10 H new HETATM 0 HG13 I2M A 2 19.321 5.302 0.240 1.00 53.12 H new HETATM 0 HG12 I2M A 2 19.116 6.591 -0.930 1.00 53.12 H new HETATM 0 HD13 I2M A 2 16.672 6.547 -0.571 1.00 31.23 H new HETATM 0 HD12 I2M A 2 16.880 5.237 0.617 1.00 31.23 H new HETATM 0 HD11 I2M A 2 17.567 6.847 0.938 1.00 31.23 H new HETATM 0 HA I2M A 2 16.935 3.397 -1.206 1.00 15.21 H new ATOM 53 N GLY A 3 17.262 1.447 -2.785 1.00 63.23 N ATOM 54 CA GLY A 3 17.438 0.352 -3.737 1.00 4.43 C ATOM 55 C GLY A 3 16.562 -0.851 -3.424 1.00 53.41 C ATOM 56 O GLY A 3 15.432 -0.705 -2.960 1.00 62.52 O ATOM 0 H GLY A 3 16.287 1.675 -2.593 1.00 63.23 H new ATOM 0 HA2 GLY A 3 17.210 0.710 -4.741 1.00 4.43 H new ATOM 0 HA3 GLY A 3 18.483 0.043 -3.739 1.00 4.43 H new HETATM 60 N TBG A 4 16.997 -2.025 -3.869 1.00 41.25 N HETATM 61 CA TBG A 4 16.284 -3.277 -3.663 1.00 62.35 C HETATM 62 CB TBG A 4 16.456 -4.170 -4.930 1.00 0.41 C HETATM 63 CG1 TBG A 4 17.923 -4.547 -5.219 1.00 32.02 C HETATM 64 CG2 TBG A 4 15.646 -5.464 -4.809 1.00 51.55 C HETATM 65 CG3 TBG A 4 15.922 -3.434 -6.175 1.00 0.20 C HETATM 66 C TBG A 4 16.783 -3.892 -2.341 1.00 33.13 C HETATM 67 O TBG A 4 17.973 -3.789 -2.025 1.00 32.00 O HETATM 0 HG33 TBG A 4 14.864 -3.208 -6.038 1.00 0.20 H new HETATM 0 HG32 TBG A 4 16.476 -2.506 -6.315 1.00 0.20 H new HETATM 0 HG31 TBG A 4 16.047 -4.067 -7.053 1.00 0.20 H new HETATM 0 HG23 TBG A 4 15.986 -6.026 -3.939 1.00 51.55 H new HETATM 0 HG22 TBG A 4 14.589 -5.222 -4.695 1.00 51.55 H new HETATM 0 HG21 TBG A 4 15.786 -6.066 -5.707 1.00 51.55 H new HETATM 0 HG13 TBG A 4 18.507 -3.640 -5.376 1.00 32.02 H new HETATM 0 HG12 TBG A 4 18.330 -5.099 -4.372 1.00 32.02 H new HETATM 0 HG11 TBG A 4 17.970 -5.168 -6.113 1.00 32.02 H new HETATM 0 HA TBG A 4 15.208 -3.147 -3.551 1.00 62.35 H new HETATM 0 H TBG A 4 17.498 -1.861 -4.742 1.00 41.25 H new HETATM 79 N TDD A 5 15.909 -4.562 -1.588 1.00 3.33 N HETATM 80 CA TDD A 5 16.226 -5.215 -0.322 1.00 51.40 C HETATM 81 CB TDD A 5 16.275 -6.757 -0.493 1.00 23.50 C HETATM 82 CG1 TDD A 5 15.065 -7.348 -1.240 1.00 14.12 C HETATM 83 CG2 TDD A 5 17.554 -7.126 -1.273 1.00 14.51 C HETATM 84 CG3 TDD A 5 16.370 -7.473 0.864 1.00 44.43 C HETATM 85 C TDD A 5 15.291 -4.688 0.770 1.00 11.50 C HETATM 86 O TDD A 5 14.128 -5.087 0.888 1.00 14.51 O HETATM 0 HG33 TDD A 5 17.276 -7.155 1.381 1.00 44.43 H new HETATM 0 HG32 TDD A 5 15.500 -7.221 1.470 1.00 44.43 H new HETATM 0 HG31 TDD A 5 16.402 -8.551 0.705 1.00 44.43 H new HETATM 0 HG23 TDD A 5 17.535 -6.645 -2.251 1.00 14.51 H new HETATM 0 HG22 TDD A 5 18.429 -6.787 -0.719 1.00 14.51 H new HETATM 0 HG21 TDD A 5 17.603 -8.207 -1.401 1.00 14.51 H new HETATM 0 HG13 TDD A 5 14.151 -7.116 -0.693 1.00 14.12 H new HETATM 0 HG12 TDD A 5 15.009 -6.917 -2.240 1.00 14.12 H new HETATM 0 HG11 TDD A 5 15.177 -8.429 -1.317 1.00 14.12 H new HETATM 0 HA TDD A 5 17.232 -4.960 0.012 1.00 51.40 H new HETATM 98 N TBG A 6 15.853 -3.836 1.625 1.00 74.25 N HETATM 99 CA TBG A 6 15.168 -3.211 2.737 1.00 1.44 C HETATM 100 CB TBG A 6 15.493 -3.931 4.074 1.00 45.54 C HETATM 101 CG1 TBG A 6 14.683 -3.291 5.209 1.00 14.22 C HETATM 102 CG2 TBG A 6 15.108 -5.424 4.019 1.00 55.24 C HETATM 103 CG3 TBG A 6 16.988 -3.886 4.438 1.00 3.42 C HETATM 104 C TBG A 6 15.518 -1.721 2.667 1.00 41.30 C HETATM 105 O TBG A 6 16.701 -1.352 2.645 1.00 4.43 O HETATM 0 HG33 TBG A 6 17.568 -4.371 3.653 1.00 3.42 H new HETATM 0 HG32 TBG A 6 17.307 -2.849 4.537 1.00 3.42 H new HETATM 0 HG31 TBG A 6 17.148 -4.406 5.382 1.00 3.42 H new HETATM 0 HG23 TBG A 6 14.039 -5.517 3.828 1.00 55.24 H new HETATM 0 HG22 TBG A 6 15.664 -5.914 3.219 1.00 55.24 H new HETATM 0 HG21 TBG A 6 15.349 -5.897 4.971 1.00 55.24 H new HETATM 0 HG13 TBG A 6 14.944 -2.236 5.292 1.00 14.22 H new HETATM 0 HG12 TBG A 6 13.619 -3.386 4.995 1.00 14.22 H new HETATM 0 HG11 TBG A 6 14.911 -3.796 6.148 1.00 14.22 H new HETATM 0 HA TBG A 6 14.083 -3.303 2.681 1.00 1.44 H new HETATM 117 N DAL A 7 14.509 -0.860 2.580 1.00 63.23 N HETATM 118 CA DAL A 7 14.649 0.580 2.480 1.00 40.53 C HETATM 119 CB DAL A 7 14.503 1.209 3.864 1.00 33.53 C HETATM 120 C DAL A 7 13.581 1.094 1.517 1.00 62.53 C HETATM 121 O DAL A 7 12.434 0.654 1.603 1.00 61.14 O HETATM 0 HB3 DAL A 7 13.521 0.969 4.271 1.00 33.53 H new HETATM 0 HB2 DAL A 7 15.275 0.816 4.525 1.00 33.53 H new HETATM 0 HB1 DAL A 7 14.609 2.291 3.785 1.00 33.53 H new HETATM 0 HA DAL A 7 15.634 0.850 2.099 1.00 40.53 H new HETATM 127 N TBG A 8 13.892 2.162 0.782 1.00 73.41 N HETATM 128 CA TBG A 8 12.989 2.744 -0.200 1.00 1.44 C HETATM 129 CB TBG A 8 12.996 4.303 -0.157 1.00 4.10 C HETATM 130 CG1 TBG A 8 14.249 4.941 -0.775 1.00 51.13 C HETATM 131 CG2 TBG A 8 11.779 4.854 -0.921 1.00 52.42 C HETATM 132 CG3 TBG A 8 12.928 4.820 1.295 1.00 63.35 C HETATM 133 C TBG A 8 13.424 2.128 -1.535 1.00 53.03 C HETATM 134 O TBG A 8 14.615 2.154 -1.869 1.00 43.14 O HETATM 0 HG33 TBG A 8 12.012 4.463 1.766 1.00 63.35 H new HETATM 0 HG32 TBG A 8 13.789 4.453 1.853 1.00 63.35 H new HETATM 0 HG31 TBG A 8 12.934 5.910 1.294 1.00 63.35 H new HETATM 0 HG23 TBG A 8 11.821 4.523 -1.959 1.00 52.42 H new HETATM 0 HG22 TBG A 8 10.863 4.486 -0.459 1.00 52.42 H new HETATM 0 HG21 TBG A 8 11.791 5.943 -0.887 1.00 52.42 H new HETATM 0 HG13 TBG A 8 15.134 4.601 -0.236 1.00 51.13 H new HETATM 0 HG12 TBG A 8 14.327 4.649 -1.822 1.00 51.13 H new HETATM 0 HG11 TBG A 8 14.176 6.026 -0.706 1.00 51.13 H new HETATM 0 HA TBG A 8 11.941 2.516 -0.006 1.00 1.44 H new HETATM 0 H TBG A 8 14.437 2.768 1.396 1.00 73.41 H new HETATM 146 N TDD A 9 12.472 1.639 -2.329 1.00 33.52 N HETATM 147 CA TDD A 9 12.739 1.027 -3.624 1.00 2.13 C HETATM 148 CB TDD A 9 12.601 2.039 -4.799 1.00 43.43 C HETATM 149 CG1 TDD A 9 11.265 2.808 -4.809 1.00 71.03 C HETATM 150 CG2 TDD A 9 13.717 3.101 -4.722 1.00 2.50 C HETATM 151 CG3 TDD A 9 12.792 1.295 -6.137 1.00 11.40 C HETATM 152 C TDD A 9 11.883 -0.236 -3.726 1.00 3.31 C HETATM 153 O TDD A 9 10.682 -0.134 -3.974 1.00 31.14 O HETATM 0 HG33 TDD A 9 13.782 0.840 -6.162 1.00 11.40 H new HETATM 0 HG32 TDD A 9 12.033 0.519 -6.233 1.00 11.40 H new HETATM 0 HG31 TDD A 9 12.696 2.000 -6.962 1.00 11.40 H new HETATM 0 HG23 TDD A 9 13.642 3.640 -3.777 1.00 2.50 H new HETATM 0 HG22 TDD A 9 14.689 2.612 -4.785 1.00 2.50 H new HETATM 0 HG21 TDD A 9 13.609 3.803 -5.549 1.00 2.50 H new HETATM 0 HG13 TDD A 9 10.439 2.102 -4.894 1.00 71.03 H new HETATM 0 HG12 TDD A 9 11.164 3.374 -3.883 1.00 71.03 H new HETATM 0 HG11 TDD A 9 11.246 3.493 -5.657 1.00 71.03 H new HETATM 0 HA TDD A 9 13.782 0.721 -3.708 1.00 2.13 H new ATOM 165 N ALA A 10 12.476 -1.419 -3.528 1.00 70.12 N ATOM 166 CA ALA A 10 11.724 -2.662 -3.622 1.00 71.20 C ATOM 167 C ALA A 10 12.128 -3.699 -2.583 1.00 13.11 C ATOM 168 O ALA A 10 13.268 -4.169 -2.571 1.00 31.04 O ATOM 169 CB ALA A 10 11.879 -3.253 -5.023 1.00 24.10 C ATOM 0 H ALA A 10 13.464 -1.535 -3.304 1.00 70.12 H new ATOM 0 HA ALA A 10 10.683 -2.410 -3.422 1.00 71.20 H new ATOM 0 HB1 ALA A 10 11.315 -4.183 -5.090 1.00 24.10 H new ATOM 0 HB2 ALA A 10 11.500 -2.545 -5.760 1.00 24.10 H new ATOM 0 HB3 ALA A 10 12.932 -3.453 -5.219 1.00 24.10 H new ATOM 175 N GLY A 11 11.126 -4.261 -1.917 1.00 42.31 N ATOM 176 CA GLY A 11 11.277 -5.277 -0.893 1.00 3.43 C ATOM 177 C GLY A 11 10.487 -4.888 0.346 1.00 71.22 C ATOM 178 O GLY A 11 9.262 -5.037 0.339 1.00 73.11 O ATOM 0 H GLY A 11 10.152 -4.009 -2.085 1.00 42.31 H new ATOM 0 HA2 GLY A 11 10.929 -6.239 -1.269 1.00 3.43 H new ATOM 0 HA3 GLY A 11 12.331 -5.396 -0.640 1.00 3.43 H new ATOM 182 N ALA A 12 11.154 -4.408 1.397 1.00 12.30 N ATOM 183 CA ALA A 12 10.490 -4.019 2.637 1.00 42.22 C ATOM 184 C ALA A 12 10.905 -2.621 3.078 1.00 10.04 C ATOM 185 O ALA A 12 12.091 -2.295 3.075 1.00 61.11 O ATOM 186 CB ALA A 12 10.810 -5.048 3.725 1.00 4.42 C ATOM 0 H ALA A 12 12.166 -4.279 1.410 1.00 12.30 H new ATOM 0 HA ALA A 12 9.414 -3.995 2.464 1.00 42.22 H new ATOM 0 HB1 ALA A 12 10.316 -4.761 4.653 1.00 4.42 H new ATOM 0 HB2 ALA A 12 10.455 -6.030 3.413 1.00 4.42 H new ATOM 0 HB3 ALA A 12 11.888 -5.086 3.884 1.00 4.42 H new HETATM 192 N TDD A 13 9.962 -1.872 3.646 1.00 4.04 N HETATM 193 CA TDD A 13 10.171 -0.519 4.140 1.00 72.30 C HETATM 194 CB TDD A 13 10.144 -0.474 5.695 1.00 35.41 C HETATM 195 CG1 TDD A 13 11.367 -1.248 6.236 1.00 72.14 C HETATM 196 CG2 TDD A 13 10.283 0.974 6.198 1.00 40.42 C HETATM 197 CG3 TDD A 13 8.884 -1.108 6.323 1.00 64.21 C HETATM 198 C TDD A 13 9.202 0.386 3.376 1.00 52.32 C HETATM 199 O TDD A 13 8.102 0.717 3.830 1.00 41.01 O HETATM 0 HG33 TDD A 13 7.997 -0.580 5.972 1.00 64.21 H new HETATM 0 HG32 TDD A 13 8.821 -2.157 6.032 1.00 64.21 H new HETATM 0 HG31 TDD A 13 8.943 -1.036 7.409 1.00 64.21 H new HETATM 0 HG23 TDD A 13 11.228 1.391 5.849 1.00 40.42 H new HETATM 0 HG22 TDD A 13 9.458 1.574 5.813 1.00 40.42 H new HETATM 0 HG21 TDD A 13 10.262 0.984 7.288 1.00 40.42 H new HETATM 0 HG13 TDD A 13 11.323 -2.283 5.896 1.00 72.14 H new HETATM 0 HG12 TDD A 13 12.283 -0.784 5.869 1.00 72.14 H new HETATM 0 HG11 TDD A 13 11.360 -1.224 7.326 1.00 72.14 H new HETATM 0 HA TDD A 13 11.169 -0.130 3.938 1.00 72.30 H new ATOM 211 N ALA A 14 9.637 0.796 2.186 1.00 12.32 N ATOM 212 CA ALA A 14 8.866 1.656 1.318 1.00 70.52 C ATOM 213 C ALA A 14 9.104 1.309 -0.149 1.00 54.01 C ATOM 214 O ALA A 14 10.170 0.809 -0.523 1.00 54.12 O ATOM 215 CB ALA A 14 9.268 3.103 1.593 1.00 43.51 C ATOM 0 H ALA A 14 10.545 0.533 1.802 1.00 12.32 H new ATOM 0 HA ALA A 14 7.804 1.517 1.519 1.00 70.52 H new ATOM 0 HB1 ALA A 14 8.696 3.769 0.947 1.00 43.51 H new ATOM 0 HB2 ALA A 14 9.063 3.346 2.636 1.00 43.51 H new ATOM 0 HB3 ALA A 14 10.332 3.229 1.393 1.00 43.51 H new HETATM 221 N MND A 15 8.169 1.716 -1.001 1.00 3.55 N HETATM 222 CA MND A 15 8.198 1.525 -2.439 1.00 44.44 C HETATM 223 CB MND A 15 7.883 2.830 -3.209 1.00 11.32 C HETATM 224 CG MND A 15 7.190 3.995 -2.478 1.00 61.14 C HETATM 225 OD1 MND A 15 6.636 3.901 -1.381 1.00 52.40 O HETATM 226 ND2 MND A 15 7.430 5.222 -2.956 1.00 71.43 N HETATM 227 CE2 MND A 15 6.540 6.338 -2.693 1.00 33.22 C HETATM 228 C MND A 15 7.290 0.381 -2.890 1.00 75.11 C HETATM 229 O MND A 15 6.093 0.352 -2.585 1.00 23.13 O HETATM 0 HE23 MND A 15 5.549 6.114 -3.087 1.00 33.22 H new HETATM 0 HE22 MND A 15 6.474 6.505 -1.618 1.00 33.22 H new HETATM 0 HE21 MND A 15 6.928 7.235 -3.176 1.00 33.22 H new HETATM 0 HD2 MND A 15 8.264 5.378 -3.522 1.00 71.43 H new HETATM 0 HB3 MND A 15 8.824 3.209 -3.608 1.00 11.32 H new HETATM 0 HB2 MND A 15 7.259 2.563 -4.062 1.00 11.32 H new HETATM 0 HA MND A 15 9.221 1.242 -2.687 1.00 44.44 H new HETATM 238 N HVA A 16 7.888 -0.629 -3.526 1.00 34.00 N HETATM 239 CA HVA A 16 7.201 -1.790 -4.072 1.00 20.45 C HETATM 240 CB HVA A 16 7.596 -1.928 -5.566 1.00 11.12 C HETATM 241 CG1 HVA A 16 6.756 -3.017 -6.237 1.00 54.02 C HETATM 242 CG2 HVA A 16 7.461 -0.613 -6.352 1.00 54.34 C HETATM 243 OG3 HVA A 16 8.950 -2.286 -5.697 1.00 51.42 O HETATM 244 C HVA A 16 7.474 -3.060 -3.248 1.00 20.01 C HETATM 245 O HVA A 16 8.590 -3.594 -3.289 1.00 45.42 O HETATM 0 HOG3 HVA A 16 9.230 -2.800 -4.911 1.00 51.42 H new HETATM 0 HG23 HVA A 16 6.426 -0.272 -6.315 1.00 54.34 H new HETATM 0 HG22 HVA A 16 8.108 0.144 -5.909 1.00 54.34 H new HETATM 0 HG21 HVA A 16 7.752 -0.778 -7.389 1.00 54.34 H new HETATM 0 HG13 HVA A 16 6.926 -3.969 -5.734 1.00 54.02 H new HETATM 0 HG12 HVA A 16 5.700 -2.755 -6.170 1.00 54.02 H new HETATM 0 HG11 HVA A 16 7.043 -3.104 -7.285 1.00 54.02 H new HETATM 0 HA HVA A 16 6.122 -1.651 -4.010 1.00 20.45 H new ATOM 255 N GLY A 17 6.466 -3.590 -2.556 1.00 23.41 N ATOM 256 CA GLY A 17 6.600 -4.806 -1.760 1.00 32.42 C ATOM 257 C GLY A 17 5.782 -4.749 -0.480 1.00 63.40 C ATOM 258 O GLY A 17 4.600 -5.089 -0.499 1.00 24.25 O ATOM 0 H GLY A 17 5.530 -3.185 -2.533 1.00 23.41 H new ATOM 0 HA2 GLY A 17 6.283 -5.663 -2.354 1.00 32.42 H new ATOM 0 HA3 GLY A 17 7.650 -4.961 -1.511 1.00 32.42 H new ATOM 262 N ALA A 18 6.386 -4.349 0.639 1.00 22.03 N ATOM 263 CA ALA A 18 5.673 -4.263 1.903 1.00 11.31 C ATOM 264 C ALA A 18 6.144 -3.071 2.717 1.00 72.34 C ATOM 265 O ALA A 18 7.322 -2.965 3.071 1.00 54.55 O ATOM 266 CB ALA A 18 5.838 -5.556 2.697 1.00 14.31 C ATOM 0 H ALA A 18 7.369 -4.080 0.691 1.00 22.03 H new ATOM 0 HA ALA A 18 4.614 -4.122 1.685 1.00 11.31 H new ATOM 0 HB1 ALA A 18 5.298 -5.475 3.640 1.00 14.31 H new ATOM 0 HB2 ALA A 18 5.438 -6.390 2.121 1.00 14.31 H new ATOM 0 HB3 ALA A 18 6.896 -5.727 2.898 1.00 14.31 H new ATOM 272 N GLY A 19 5.170 -2.344 3.239 1.00 51.45 N ATOM 273 CA GLY A 19 5.331 -1.159 4.044 1.00 12.24 C ATOM 274 C GLY A 19 4.539 -0.058 3.358 1.00 43.45 C ATOM 275 O GLY A 19 3.422 -0.314 2.886 1.00 65.53 O ATOM 0 H GLY A 19 4.189 -2.586 3.100 1.00 51.45 H new ATOM 0 HA2 GLY A 19 4.965 -1.326 5.057 1.00 12.24 H new ATOM 0 HA3 GLY A 19 6.383 -0.886 4.126 1.00 12.24 H new HETATM 279 N TBG A 20 5.102 1.143 3.252 1.00 70.14 N HETATM 280 CA TBG A 20 4.382 2.231 2.597 1.00 61.23 C HETATM 281 CB TBG A 20 4.766 3.612 3.196 1.00 2.12 C HETATM 282 CG1 TBG A 20 6.225 4.001 2.911 1.00 3.22 C HETATM 283 CG2 TBG A 20 3.835 4.704 2.643 1.00 73.12 C HETATM 284 CG3 TBG A 20 4.574 3.610 4.726 1.00 32.42 C HETATM 285 C TBG A 20 4.628 2.072 1.086 1.00 2.04 C HETATM 286 O TBG A 20 5.700 1.615 0.677 1.00 12.44 O HETATM 0 HG33 TBG A 20 3.531 3.400 4.961 1.00 32.42 H new HETATM 0 HG32 TBG A 20 5.208 2.843 5.171 1.00 32.42 H new HETATM 0 HG31 TBG A 20 4.848 4.585 5.128 1.00 32.42 H new HETATM 0 HG23 TBG A 20 3.928 4.746 1.558 1.00 73.12 H new HETATM 0 HG22 TBG A 20 2.804 4.472 2.910 1.00 73.12 H new HETATM 0 HG21 TBG A 20 4.112 5.668 3.069 1.00 73.12 H new HETATM 0 HG13 TBG A 20 6.892 3.255 3.343 1.00 3.22 H new HETATM 0 HG12 TBG A 20 6.385 4.050 1.834 1.00 3.22 H new HETATM 0 HG11 TBG A 20 6.435 4.975 3.354 1.00 3.22 H new HETATM 0 HA TBG A 20 3.307 2.183 2.773 1.00 61.23 H new HETATM 0 H TBG A 20 5.761 1.347 4.004 1.00 70.14 H new HETATM 298 N MND A 21 3.655 2.422 0.246 1.00 0.44 N HETATM 299 CA MND A 21 3.783 2.310 -1.205 1.00 32.20 C HETATM 300 CB MND A 21 3.490 3.653 -1.885 1.00 74.31 C HETATM 301 CG MND A 21 3.894 3.660 -3.366 1.00 4.24 C HETATM 302 OD1 MND A 21 4.716 2.863 -3.812 1.00 11.04 O HETATM 303 ND2 MND A 21 3.397 4.633 -4.139 1.00 62.23 N HETATM 304 CE2 MND A 21 4.073 5.051 -5.365 1.00 52.23 C HETATM 305 C MND A 21 2.838 1.246 -1.740 1.00 32.43 C HETATM 306 O MND A 21 1.753 1.037 -1.187 1.00 11.55 O HETATM 0 HE23 MND A 21 5.073 5.411 -5.124 1.00 52.23 H new HETATM 0 HE22 MND A 21 4.146 4.204 -6.047 1.00 52.23 H new HETATM 0 HE21 MND A 21 3.504 5.851 -5.839 1.00 52.23 H new HETATM 0 HD2 MND A 21 2.528 5.092 -3.867 1.00 62.23 H new HETATM 0 HB3 MND A 21 2.426 3.875 -1.800 1.00 74.31 H new HETATM 0 HB2 MND A 21 4.024 4.446 -1.362 1.00 74.31 H new HETATM 0 HA MND A 21 4.810 2.022 -1.431 1.00 32.20 H new HETATM 315 N LMQ A 22 3.181 0.642 -2.871 1.00 55.13 N HETATM 316 CA LMQ A 22 2.352 -0.374 -3.494 1.00 73.11 C HETATM 317 CB LMQ A 22 2.353 -0.243 -5.029 1.00 62.23 C HETATM 318 CB2 LMQ A 22 1.907 1.178 -5.419 1.00 24.43 C HETATM 319 CG LMQ A 22 3.707 -0.592 -5.680 1.00 53.11 C HETATM 320 CD LMQ A 22 3.792 -0.214 -7.149 1.00 14.52 C HETATM 321 OE1 LMQ A 22 4.478 0.735 -7.525 1.00 13.45 O HETATM 322 NE2 LMQ A 22 3.001 -0.842 -7.994 1.00 72.22 N HETATM 323 C LMQ A 22 2.756 -1.746 -2.971 1.00 32.24 C HETATM 324 O LMQ A 22 3.903 -2.185 -3.114 1.00 14.04 O HETATM 0 HE22 LMQ A 22 3.032 -0.613 -8.988 1.00 72.22 H new HETATM 0 HE21 LMQ A 22 2.358 -1.557 -7.655 1.00 72.22 H new HETATM 0 HB23 LMQ A 22 0.902 1.361 -5.038 1.00 24.43 H new HETATM 0 HB22 LMQ A 22 2.596 1.906 -4.991 1.00 24.43 H new HETATM 0 HB21 LMQ A 22 1.907 1.274 -6.505 1.00 24.43 H new HETATM 0 HG3 LMQ A 22 4.504 -0.084 -5.136 1.00 53.11 H new HETATM 0 HG2 LMQ A 22 3.884 -1.663 -5.578 1.00 53.11 H new HETATM 0 HB3 LMQ A 22 1.647 -0.978 -5.415 1.00 62.23 H new HETATM 0 HA LMQ A 22 1.308 -0.229 -3.215 1.00 73.11 H new HETATM 0 H LMQ A 22 3.672 1.324 -3.449 1.00 55.13 H new HETATM 335 N DHV A 23 1.800 -2.473 -2.407 1.00 44.23 N HETATM 336 CA DHV A 23 2.021 -3.794 -1.865 1.00 60.40 C HETATM 337 CB DHV A 23 1.853 -4.855 -2.984 1.00 22.45 C HETATM 338 CG1 DHV A 23 1.981 -6.292 -2.459 1.00 41.33 C HETATM 339 CG2 DHV A 23 0.536 -4.727 -3.765 1.00 42.51 C HETATM 340 OG3 DHV A 23 2.902 -4.668 -3.914 1.00 70.10 O HETATM 341 C DHV A 23 1.150 -3.982 -0.620 1.00 31.21 C HETATM 342 O DHV A 23 -0.051 -3.681 -0.627 1.00 2.51 O HETATM 0 HOG3 DHV A 23 2.822 -5.328 -4.634 1.00 70.10 H new HETATM 0 HG23 DHV A 23 -0.305 -4.841 -3.081 1.00 42.51 H new HETATM 0 HG22 DHV A 23 0.488 -3.746 -4.239 1.00 42.51 H new HETATM 0 HG21 DHV A 23 0.490 -5.502 -4.530 1.00 42.51 H new HETATM 0 HG13 DHV A 23 2.966 -6.430 -2.013 1.00 41.33 H new HETATM 0 HG12 DHV A 23 1.213 -6.474 -1.707 1.00 41.33 H new HETATM 0 HG11 DHV A 23 1.855 -6.993 -3.284 1.00 41.33 H new HETATM 0 HA DHV A 23 3.045 -3.927 -1.516 1.00 60.40 H new ATOM 352 N ALA A 24 1.786 -4.395 0.478 1.00 21.15 N ATOM 353 CA ALA A 24 1.137 -4.652 1.753 1.00 44.12 C ATOM 354 C ALA A 24 1.638 -3.741 2.872 1.00 33.43 C ATOM 355 O ALA A 24 2.771 -3.882 3.341 1.00 23.33 O ATOM 356 CB ALA A 24 1.354 -6.123 2.109 1.00 43.41 C ATOM 0 H ALA A 24 2.792 -4.562 0.500 1.00 21.15 H new ATOM 0 HA ALA A 24 0.074 -4.433 1.651 1.00 44.12 H new ATOM 0 HB1 ALA A 24 0.875 -6.341 3.064 1.00 43.41 H new ATOM 0 HB2 ALA A 24 0.919 -6.753 1.333 1.00 43.41 H new ATOM 0 HB3 ALA A 24 2.422 -6.325 2.184 1.00 43.41 H new ATOM 362 N GLY A 25 0.770 -2.865 3.369 1.00 42.55 N ATOM 363 CA GLY A 25 1.063 -1.933 4.443 1.00 35.21 C ATOM 364 C GLY A 25 0.103 -0.765 4.342 1.00 54.22 C ATOM 365 O GLY A 25 -0.928 -0.793 5.013 1.00 54.23 O ATOM 0 H GLY A 25 -0.186 -2.785 3.022 1.00 42.55 H new ATOM 0 HA2 GLY A 25 0.960 -2.425 5.410 1.00 35.21 H new ATOM 0 HA3 GLY A 25 2.093 -1.584 4.371 1.00 35.21 H new ATOM 369 N GLY A 26 0.495 0.300 3.646 1.00 41.02 N ATOM 370 CA GLY A 26 -0.307 1.497 3.421 1.00 25.34 C ATOM 371 C GLY A 26 0.021 2.061 2.043 1.00 65.22 C ATOM 372 O GLY A 26 1.203 2.211 1.733 1.00 62.34 O ATOM 0 H GLY A 26 1.414 0.353 3.208 1.00 41.02 H new ATOM 0 HA2 GLY A 26 -1.368 1.257 3.487 1.00 25.34 H new ATOM 0 HA3 GLY A 26 -0.099 2.240 4.191 1.00 25.34 H new HETATM 376 N MND A 27 -0.974 2.404 1.226 1.00 12.21 N HETATM 377 CA MND A 27 -0.760 2.968 -0.108 1.00 31.00 C HETATM 378 CB MND A 27 -0.928 4.491 -0.037 1.00 24.35 C HETATM 379 CG MND A 27 -0.578 5.224 -1.332 1.00 2.15 C HETATM 380 OD1 MND A 27 0.124 4.716 -2.204 1.00 2.45 O HETATM 381 ND2 MND A 27 -0.957 6.507 -1.423 1.00 41.20 N HETATM 382 CE2 MND A 27 -0.554 7.447 -2.470 1.00 43.40 C HETATM 383 C MND A 27 -1.731 2.322 -1.089 1.00 1.44 C HETATM 384 O MND A 27 -2.894 2.726 -1.147 1.00 53.13 O HETATM 0 HE23 MND A 27 0.531 7.555 -2.464 1.00 43.40 H new HETATM 0 HE22 MND A 27 -0.876 7.070 -3.441 1.00 43.40 H new HETATM 0 HE21 MND A 27 -1.016 8.417 -2.286 1.00 43.40 H new HETATM 0 HD2 MND A 27 -1.582 6.859 -0.698 1.00 41.20 H new HETATM 0 HB3 MND A 27 -1.960 4.719 0.228 1.00 24.35 H new HETATM 0 HB2 MND A 27 -0.300 4.877 0.766 1.00 24.35 H new HETATM 0 HA MND A 27 0.249 2.760 -0.463 1.00 31.00 H new ATOM 393 N ILE A 28 -1.289 1.292 -1.822 1.00 20.31 N ATOM 394 CA ILE A 28 -2.130 0.576 -2.788 1.00 1.43 C ATOM 395 C ILE A 28 -1.928 -0.930 -2.617 1.00 53.42 C ATOM 396 O ILE A 28 -0.793 -1.401 -2.684 1.00 71.14 O ATOM 397 CB ILE A 28 -1.904 1.024 -4.253 1.00 15.03 C ATOM 398 CG1 ILE A 28 -1.983 2.566 -4.372 1.00 1.33 C ATOM 399 CG2 ILE A 28 -2.918 0.290 -5.162 1.00 0.05 C ATOM 400 CD1 ILE A 28 -2.044 3.118 -5.797 1.00 2.24 C ATOM 0 H ILE A 28 -0.337 0.932 -1.761 1.00 20.31 H new ATOM 0 HA ILE A 28 -3.168 0.829 -2.573 1.00 1.43 H new ATOM 0 HB ILE A 28 -0.902 0.751 -4.584 1.00 15.03 H new ATOM 0 HG12 ILE A 28 -2.865 2.909 -3.831 1.00 1.33 H new ATOM 0 HG13 ILE A 28 -1.115 2.996 -3.872 1.00 1.33 H new ATOM 0 HG21 ILE A 28 -2.768 0.598 -6.197 1.00 0.05 H new ATOM 0 HG22 ILE A 28 -2.769 -0.786 -5.078 1.00 0.05 H new ATOM 0 HG23 ILE A 28 -3.932 0.541 -4.852 1.00 0.05 H new ATOM 0 HD11 ILE A 28 -2.097 4.206 -5.764 1.00 2.24 H new ATOM 0 HD12 ILE A 28 -1.151 2.815 -6.343 1.00 2.24 H new ATOM 0 HD13 ILE A 28 -2.928 2.727 -6.301 1.00 2.24 H new HETATM 412 O HTN A 29 -5.016 -3.709 -1.121 1.00 62.31 O HETATM 413 C HTN A 29 -3.793 -3.546 -1.048 1.00 13.45 C HETATM 414 CE HTN A 29 -4.673 -7.414 -2.633 1.00 53.50 C HETATM 415 N HTN A 29 -3.019 -1.684 -2.451 1.00 54.23 N HETATM 416 CA HTN A 29 -3.000 -3.136 -2.289 1.00 64.15 C HETATM 417 CB HTN A 29 -3.567 -3.819 -3.544 1.00 34.35 C HETATM 418 OG HTN A 29 -2.797 -3.546 -4.700 1.00 44.43 O HETATM 419 CG HTN A 29 -3.548 -5.343 -3.362 1.00 22.12 C HETATM 420 OD1 HTN A 29 -2.517 -5.960 -3.632 1.00 41.41 O HETATM 421 ND2 HTN A 29 -4.647 -6.000 -3.013 1.00 74.15 N HETATM 0 HD22 HTN A 29 -5.529 -5.488 -3.009 1.00 74.15 H new HETATM 0 HOG HTN A 29 -2.155 -4.272 -4.845 1.00 44.43 H new HETATM 0 HE3 HTN A 29 -4.307 -8.020 -3.461 1.00 53.50 H new HETATM 0 HE2 HTN A 29 -4.037 -7.568 -1.761 1.00 53.50 H new HETATM 0 HE1 HTN A 29 -5.695 -7.707 -2.393 1.00 53.50 H new HETATM 0 HB3 HTN A 29 -4.577 -3.431 -3.673 1.00 34.35 H new HETATM 0 HA HTN A 29 -1.967 -3.459 -2.157 1.00 64.15 H new HETATM 430 N TBG A 30 -3.120 -3.738 0.085 1.00 61.53 N HETATM 431 CA TBG A 30 -3.748 -4.135 1.338 1.00 12.32 C HETATM 432 CB TBG A 30 -3.558 -5.659 1.608 1.00 32.21 C HETATM 433 CG1 TBG A 30 -4.183 -6.058 2.957 1.00 21.53 C HETATM 434 CG2 TBG A 30 -4.239 -6.480 0.499 1.00 60.32 C HETATM 435 CG3 TBG A 30 -2.096 -6.135 1.598 1.00 31.11 C HETATM 436 C TBG A 30 -3.243 -3.181 2.426 1.00 64.41 C HETATM 437 O TBG A 30 -2.069 -3.237 2.811 1.00 62.30 O HETATM 0 HG33 TBG A 30 -1.653 -5.930 0.623 1.00 31.11 H new HETATM 0 HG32 TBG A 30 -1.536 -5.606 2.369 1.00 31.11 H new HETATM 0 HG31 TBG A 30 -2.061 -7.207 1.794 1.00 31.11 H new HETATM 0 HG23 TBG A 30 -5.304 -6.250 0.478 1.00 60.32 H new HETATM 0 HG22 TBG A 30 -3.795 -6.229 -0.464 1.00 60.32 H new HETATM 0 HG21 TBG A 30 -4.101 -7.543 0.696 1.00 60.32 H new HETATM 0 HG13 TBG A 30 -3.704 -5.497 3.760 1.00 21.53 H new HETATM 0 HG12 TBG A 30 -5.250 -5.834 2.944 1.00 21.53 H new HETATM 0 HG11 TBG A 30 -4.038 -7.125 3.124 1.00 21.53 H new HETATM 0 HA TBG A 30 -4.833 -4.034 1.310 1.00 12.32 H new HETATM 449 N DHV A 31 -4.137 -2.310 2.896 1.00 4.25 N HETATM 450 CA DHV A 31 -3.889 -1.321 3.935 1.00 60.12 C HETATM 451 CB DHV A 31 -3.978 -2.002 5.334 1.00 74.30 C HETATM 452 CG1 DHV A 31 -4.032 -1.038 6.525 1.00 0.13 C HETATM 453 CG2 DHV A 31 -5.172 -2.966 5.420 1.00 41.21 C HETATM 454 OG3 DHV A 31 -2.811 -2.764 5.548 1.00 20.20 O HETATM 455 C DHV A 31 -4.812 -0.104 3.725 1.00 21.52 C HETATM 456 O DHV A 31 -5.859 -0.186 3.068 1.00 22.44 O HETATM 0 HOG3 DHV A 31 -2.022 -2.208 5.380 1.00 20.20 H new HETATM 0 HG23 DHV A 31 -6.097 -2.416 5.246 1.00 41.21 H new HETATM 0 HG22 DHV A 31 -5.066 -3.745 4.665 1.00 41.21 H new HETATM 0 HG21 DHV A 31 -5.201 -3.422 6.410 1.00 41.21 H new HETATM 0 HG13 DHV A 31 -3.133 -0.422 6.536 1.00 0.13 H new HETATM 0 HG12 DHV A 31 -4.909 -0.397 6.435 1.00 0.13 H new HETATM 0 HG11 DHV A 31 -4.093 -1.608 7.452 1.00 0.13 H new HETATM 0 HA DHV A 31 -2.877 -0.920 3.877 1.00 60.12 H new ATOM 466 N GLY A 32 -4.398 1.049 4.255 1.00 24.45 N ATOM 467 CA GLY A 32 -5.121 2.299 4.158 1.00 73.14 C ATOM 468 C GLY A 32 -4.722 2.957 2.854 1.00 61.03 C ATOM 469 O GLY A 32 -3.536 3.206 2.613 1.00 70.51 O ATOM 0 H GLY A 32 -3.525 1.131 4.776 1.00 24.45 H new ATOM 0 HA2 GLY A 32 -6.196 2.123 4.185 1.00 73.14 H new ATOM 0 HA3 GLY A 32 -4.883 2.946 5.002 1.00 73.14 H new HETATM 473 N MND A 33 -5.715 3.260 2.028 1.00 35.52 N HETATM 474 CA MND A 33 -5.527 3.885 0.737 1.00 74.14 C HETATM 475 CB MND A 33 -5.930 5.355 0.804 1.00 1.22 C HETATM 476 CG MND A 33 -5.536 6.087 -0.472 1.00 2.53 C HETATM 477 OD1 MND A 33 -4.355 6.120 -0.813 1.00 13.20 O HETATM 478 ND2 MND A 33 -6.439 6.882 -1.049 1.00 10.12 N HETATM 479 CE2 MND A 33 -6.164 7.796 -2.152 1.00 72.10 C HETATM 480 C MND A 33 -6.374 3.134 -0.269 1.00 1.55 C HETATM 481 O MND A 33 -7.564 2.894 -0.030 1.00 62.20 O HETATM 0 HE23 MND A 33 -5.409 8.519 -1.845 1.00 72.10 H new HETATM 0 HE22 MND A 33 -5.799 7.231 -3.010 1.00 72.10 H new HETATM 0 HE21 MND A 33 -7.079 8.321 -2.426 1.00 72.10 H new HETATM 0 HD2 MND A 33 -7.394 6.848 -0.692 1.00 10.12 H new HETATM 0 HB3 MND A 33 -7.007 5.434 0.955 1.00 1.22 H new HETATM 0 HB2 MND A 33 -5.452 5.828 1.662 1.00 1.22 H new HETATM 0 HA MND A 33 -4.480 3.846 0.438 1.00 74.14 H new ATOM 490 N ILE A 34 -5.781 2.774 -1.396 1.00 32.05 N ATOM 491 CA ILE A 34 -6.480 2.048 -2.435 1.00 42.14 C ATOM 492 C ILE A 34 -6.285 0.552 -2.189 1.00 15.31 C ATOM 493 O ILE A 34 -5.189 0.105 -1.853 1.00 25.45 O ATOM 494 CB ILE A 34 -5.949 2.487 -3.818 1.00 10.54 C ATOM 495 CG1 ILE A 34 -5.991 4.017 -4.035 1.00 34.11 C ATOM 496 CG2 ILE A 34 -6.677 1.771 -4.968 1.00 2.22 C ATOM 497 CD1 ILE A 34 -7.390 4.631 -3.928 1.00 25.01 C ATOM 0 H ILE A 34 -4.805 2.978 -1.612 1.00 32.05 H new ATOM 0 HA ILE A 34 -7.548 2.264 -2.417 1.00 42.14 H new ATOM 0 HB ILE A 34 -4.901 2.189 -3.827 1.00 10.54 H new ATOM 0 HG12 ILE A 34 -5.341 4.494 -3.302 1.00 34.11 H new ATOM 0 HG13 ILE A 34 -5.582 4.244 -5.019 1.00 34.11 H new ATOM 0 HG21 ILE A 34 -6.272 2.110 -5.922 1.00 2.22 H new ATOM 0 HG22 ILE A 34 -6.534 0.694 -4.875 1.00 2.22 H new ATOM 0 HG23 ILE A 34 -7.742 2.001 -4.924 1.00 2.22 H new ATOM 0 HD11 ILE A 34 -7.329 5.707 -4.093 1.00 25.01 H new ATOM 0 HD12 ILE A 34 -8.042 4.185 -4.679 1.00 25.01 H new ATOM 0 HD13 ILE A 34 -7.797 4.439 -2.935 1.00 25.01 H new HETATM 509 N MND A 35 -7.322 -0.247 -2.407 1.00 53.35 N HETATM 510 CA MND A 35 -7.264 -1.696 -2.260 1.00 13.13 C HETATM 511 CB MND A 35 -7.602 -2.274 -3.639 1.00 33.44 C HETATM 512 CG MND A 35 -7.057 -3.661 -3.954 1.00 55.23 C HETATM 513 OD1 MND A 35 -6.556 -3.880 -5.049 1.00 54.25 O HETATM 514 ND2 MND A 35 -7.173 -4.680 -3.097 1.00 72.02 N HETATM 515 CE2 MND A 35 -7.442 -6.022 -3.609 1.00 14.02 C HETATM 516 C MND A 35 -8.235 -2.135 -1.172 1.00 1.23 C HETATM 517 O MND A 35 -9.391 -1.719 -1.217 1.00 13.32 O HETATM 0 HE23 MND A 35 -8.386 -6.021 -4.154 1.00 14.02 H new HETATM 0 HE22 MND A 35 -6.637 -6.324 -4.278 1.00 14.02 H new HETATM 0 HE21 MND A 35 -7.505 -6.723 -2.777 1.00 14.02 H new HETATM 0 HD2 MND A 35 -7.075 -4.522 -2.094 1.00 72.02 H new HETATM 0 HB3 MND A 35 -8.687 -2.305 -3.738 1.00 33.44 H new HETATM 0 HB2 MND A 35 -7.232 -1.583 -4.397 1.00 33.44 H new HETATM 0 HA MND A 35 -6.283 -2.055 -1.948 1.00 13.13 H new ATOM 526 N VAL A 36 -7.873 -3.112 -0.331 1.00 71.34 N ATOM 527 CA VAL A 36 -8.769 -3.551 0.747 1.00 50.45 C ATOM 528 C VAL A 36 -8.343 -2.794 2.002 1.00 34.13 C ATOM 529 O VAL A 36 -7.169 -2.845 2.391 1.00 54.55 O ATOM 530 CB VAL A 36 -8.887 -5.086 0.901 1.00 74.33 C ATOM 531 CG1 VAL A 36 -8.812 -5.808 -0.452 1.00 10.01 C ATOM 532 CG2 VAL A 36 -7.864 -5.730 1.841 1.00 71.53 C ATOM 0 H VAL A 36 -6.982 -3.606 -0.374 1.00 71.34 H new ATOM 0 HA VAL A 36 -9.802 -3.300 0.508 1.00 50.45 H new ATOM 0 HB VAL A 36 -9.870 -5.212 1.356 1.00 74.33 H new ATOM 0 HG11 VAL A 36 -8.899 -6.883 -0.296 1.00 10.01 H new ATOM 0 HG12 VAL A 36 -9.626 -5.467 -1.092 1.00 10.01 H new ATOM 0 HG13 VAL A 36 -7.858 -5.587 -0.930 1.00 10.01 H new ATOM 0 HG21 VAL A 36 -8.032 -6.806 1.879 1.00 71.53 H new ATOM 0 HG22 VAL A 36 -6.857 -5.533 1.473 1.00 71.53 H new ATOM 0 HG23 VAL A 36 -7.974 -5.310 2.841 1.00 71.53 H new HETATM 542 O HTN A 37 -11.197 -0.437 4.068 1.00 10.15 O HETATM 543 C HTN A 37 -9.985 -0.232 3.973 1.00 52.13 C HETATM 544 CE HTN A 37 -10.449 -1.549 7.856 1.00 65.43 C HETATM 545 N HTN A 37 -9.299 -2.174 2.693 1.00 63.41 N HETATM 546 CA HTN A 37 -9.022 -1.395 3.887 1.00 64.40 C HETATM 547 CB HTN A 37 -9.090 -2.210 5.178 1.00 33.13 C HETATM 548 OG HTN A 37 -8.367 -3.425 5.010 1.00 1.22 O HETATM 549 CG HTN A 37 -8.486 -1.346 6.303 1.00 45.12 C HETATM 550 OD1 HTN A 37 -7.421 -0.774 6.128 1.00 30.24 O HETATM 551 ND2 HTN A 37 -9.072 -1.236 7.483 1.00 54.51 N HETATM 0 HD22 HTN A 37 -8.481 -0.884 8.236 1.00 54.51 H new HETATM 0 HOG HTN A 37 -8.409 -3.948 5.838 1.00 1.22 H new HETATM 0 HE3 HTN A 37 -11.133 -0.938 7.267 1.00 65.43 H new HETATM 0 HE2 HTN A 37 -10.647 -2.603 7.664 1.00 65.43 H new HETATM 0 HE1 HTN A 37 -10.596 -1.339 8.916 1.00 65.43 H new HETATM 0 HB3 HTN A 37 -10.117 -2.472 5.432 1.00 33.13 H new HETATM 0 HA HTN A 37 -7.995 -1.041 3.793 1.00 64.40 H new HETATM 0 H HTN A 37 -10.054 -1.896 2.066 1.00 63.41 H new ATOM 560 N ALA A 38 -9.437 0.975 4.043 1.00 23.44 N ATOM 561 CA ALA A 38 -10.195 2.199 4.118 1.00 70.45 C ATOM 562 C ALA A 38 -9.600 3.154 3.101 1.00 21.01 C ATOM 563 O ALA A 38 -8.396 3.426 3.152 1.00 11.24 O ATOM 564 CB ALA A 38 -10.157 2.776 5.525 1.00 51.23 C ATOM 0 H ALA A 38 -8.428 1.124 4.049 1.00 23.44 H new ATOM 0 HA ALA A 38 -11.246 2.021 3.892 1.00 70.45 H new ATOM 0 HB1 ALA A 38 -10.736 3.699 5.556 1.00 51.23 H new ATOM 0 HB2 ALA A 38 -10.583 2.057 6.225 1.00 51.23 H new ATOM 0 HB3 ALA A 38 -9.125 2.986 5.804 1.00 51.23 H new HETATM 570 N MND A 39 -10.462 3.711 2.261 1.00 50.34 N HETATM 571 CA MND A 39 -10.112 4.648 1.200 1.00 4.22 C HETATM 572 CB MND A 39 -10.286 6.100 1.681 1.00 33.22 C HETATM 573 CG MND A 39 -9.749 7.142 0.693 1.00 0.53 C HETATM 574 OD1 MND A 39 -9.217 6.820 -0.366 1.00 23.25 O HETATM 575 ND2 MND A 39 -9.787 8.431 1.064 1.00 11.00 N HETATM 576 CE2 MND A 39 -9.251 9.564 0.305 1.00 61.43 C HETATM 577 C MND A 39 -10.989 4.318 -0.001 1.00 1.15 C HETATM 578 O MND A 39 -12.153 4.737 -0.026 1.00 21.23 O HETATM 0 HE23 MND A 39 -8.179 9.429 0.158 1.00 61.43 H new HETATM 0 HE22 MND A 39 -9.746 9.619 -0.664 1.00 61.43 H new HETATM 0 HE21 MND A 39 -9.428 10.488 0.856 1.00 61.43 H new HETATM 0 HD2 MND A 39 -10.230 8.642 1.958 1.00 11.00 H new HETATM 0 HB3 MND A 39 -11.344 6.291 1.858 1.00 33.22 H new HETATM 0 HB2 MND A 39 -9.776 6.221 2.637 1.00 33.22 H new HETATM 0 HA MND A 39 -9.064 4.553 0.916 1.00 4.22 H new ATOM 587 N VAL A 40 -10.481 3.552 -0.970 1.00 1.23 N ATOM 588 CA VAL A 40 -11.256 3.167 -2.154 1.00 43.43 C ATOM 589 C VAL A 40 -10.863 1.753 -2.585 1.00 31.45 C ATOM 590 O VAL A 40 -9.679 1.415 -2.597 1.00 50.04 O ATOM 591 CB VAL A 40 -11.061 4.185 -3.307 1.00 24.30 C ATOM 592 CG1 VAL A 40 -11.774 3.815 -4.617 1.00 60.11 C ATOM 593 CG2 VAL A 40 -11.526 5.598 -2.942 1.00 53.33 C ATOM 0 H VAL A 40 -9.530 3.184 -0.958 1.00 1.23 H new ATOM 0 HA VAL A 40 -12.316 3.173 -1.900 1.00 43.43 H new ATOM 0 HB VAL A 40 -9.983 4.155 -3.463 1.00 24.30 H new ATOM 0 HG11 VAL A 40 -11.582 4.584 -5.366 1.00 60.11 H new ATOM 0 HG12 VAL A 40 -11.400 2.856 -4.977 1.00 60.11 H new ATOM 0 HG13 VAL A 40 -12.847 3.742 -4.439 1.00 60.11 H new ATOM 0 HG21 VAL A 40 -11.364 6.265 -3.789 1.00 53.33 H new ATOM 0 HG22 VAL A 40 -12.587 5.579 -2.693 1.00 53.33 H new ATOM 0 HG23 VAL A 40 -10.958 5.957 -2.084 1.00 53.33 H new HETATM 603 N DSN A 41 -11.853 0.924 -2.923 1.00 3.40 N HETATM 604 CA DSN A 41 -11.646 -0.441 -3.384 1.00 52.02 C HETATM 605 C DSN A 41 -12.582 -1.427 -2.676 1.00 53.03 C HETATM 606 O DSN A 41 -13.638 -1.806 -3.193 1.00 4.34 O HETATM 607 CB DSN A 41 -11.807 -0.468 -4.909 1.00 5.44 C HETATM 608 OG DSN A 41 -10.815 0.340 -5.516 1.00 21.44 O HETATM 0 HG DSN A 41 -10.924 0.316 -6.490 1.00 21.44 H new HETATM 0 HB3 DSN A 41 -11.726 -1.492 -5.273 1.00 5.44 H new HETATM 0 HB2 DSN A 41 -12.799 -0.109 -5.184 1.00 5.44 H new HETATM 0 HA DSN A 41 -10.637 -0.767 -3.130 1.00 52.02 H new HETATM 0 H DSN A 41 -12.556 1.121 -2.211 1.00 3.40 H new ATOM 614 N VAL A 42 -12.189 -1.876 -1.489 1.00 12.01 N ATOM 615 CA VAL A 42 -12.920 -2.824 -0.655 1.00 45.52 C ATOM 616 C VAL A 42 -12.751 -2.394 0.802 1.00 60.05 C ATOM 617 O VAL A 42 -11.725 -1.812 1.167 1.00 14.44 O ATOM 618 CB VAL A 42 -12.361 -4.246 -0.916 1.00 54.20 C ATOM 619 CG1 VAL A 42 -12.897 -5.347 0.010 1.00 42.05 C ATOM 620 CG2 VAL A 42 -12.614 -4.690 -2.363 1.00 41.31 C ATOM 0 H VAL A 42 -11.313 -1.576 -1.062 1.00 12.01 H new ATOM 0 HA VAL A 42 -13.985 -2.839 -0.888 1.00 45.52 H new ATOM 0 HB VAL A 42 -11.297 -4.138 -0.707 1.00 54.20 H new ATOM 0 HG11 VAL A 42 -12.442 -6.301 -0.258 1.00 42.05 H new ATOM 0 HG12 VAL A 42 -12.650 -5.105 1.044 1.00 42.05 H new ATOM 0 HG13 VAL A 42 -13.979 -5.418 -0.098 1.00 42.05 H new ATOM 0 HG21 VAL A 42 -12.210 -5.691 -2.512 1.00 41.31 H new ATOM 0 HG22 VAL A 42 -13.686 -4.699 -2.559 1.00 41.31 H new ATOM 0 HG23 VAL A 42 -12.126 -3.996 -3.047 1.00 41.31 H new HETATM 630 N DSG A 43 -13.696 -2.791 1.652 1.00 34.02 N HETATM 631 CA DSG A 43 -13.696 -2.495 3.073 1.00 4.14 C HETATM 632 C DSG A 43 -14.635 -1.323 3.337 1.00 53.43 C HETATM 633 O DSG A 43 -15.856 -1.474 3.212 1.00 23.25 O HETATM 634 CB DSG A 43 -14.103 -3.742 3.865 1.00 52.24 C HETATM 635 CG DSG A 43 -13.837 -3.494 5.338 1.00 12.23 C HETATM 636 OD1 DSG A 43 -12.687 -3.365 5.757 1.00 13.34 O HETATM 637 ND2 DSG A 43 -14.875 -3.390 6.147 1.00 4.31 N HETATM 0 HD22 DSG A 43 -14.731 -3.223 7.143 1.00 4.31 H new HETATM 0 HD21 DSG A 43 -15.821 -3.476 5.776 1.00 4.31 H new HETATM 0 HB3 DSG A 43 -15.158 -3.964 3.704 1.00 52.24 H new HETATM 0 HB2 DSG A 43 -13.539 -4.609 3.520 1.00 52.24 H new HETATM 0 HA DSG A 43 -12.696 -2.212 3.401 1.00 4.14 H new HETATM 644 N M2S A 44 -14.092 -0.157 3.692 1.00 74.40 N HETATM 645 CA M2S A 44 -14.856 1.059 3.960 1.00 51.25 C HETATM 646 CB M2S A 44 -14.905 1.390 5.485 1.00 45.05 C HETATM 647 CG1 M2S A 44 -13.483 1.637 6.024 1.00 51.34 C HETATM 648 CG2 M2S A 44 -15.732 2.671 5.735 1.00 13.11 C HETATM 649 CG M2S A 44 -15.575 0.201 6.226 1.00 60.32 C HETATM 650 SD M2S A 44 -16.260 0.460 7.897 1.00 41.13 S HETATM 651 OE M2S A 44 -14.742 0.689 8.896 1.00 34.44 O HETATM 652 CE M2S A 44 -16.726 -1.221 8.336 1.00 53.21 C HETATM 653 C M2S A 44 -14.298 2.170 3.056 1.00 63.31 C HETATM 654 O M2S A 44 -13.146 2.140 2.617 1.00 63.25 O HETATM 0 HG23 M2S A 44 -15.276 3.508 5.206 1.00 13.11 H new HETATM 0 HG22 M2S A 44 -16.749 2.524 5.372 1.00 13.11 H new HETATM 0 HG21 M2S A 44 -15.755 2.886 6.803 1.00 13.11 H new HETATM 0 HG13 M2S A 44 -12.876 0.744 5.873 1.00 51.34 H new HETATM 0 HG12 M2S A 44 -13.033 2.475 5.492 1.00 51.34 H new HETATM 0 HG11 M2S A 44 -13.532 1.867 7.088 1.00 51.34 H new HETATM 0 HG3 M2S A 44 -16.384 -0.165 5.594 1.00 60.32 H new HETATM 0 HG2 M2S A 44 -14.838 -0.599 6.295 1.00 60.32 H new HETATM 0 HE3 M2S A 44 -17.226 -1.219 9.304 1.00 53.21 H new HETATM 0 HE2 M2S A 44 -17.402 -1.621 7.580 1.00 53.21 H new HETATM 0 HE1 M2S A 44 -15.833 -1.844 8.390 1.00 53.21 H new HETATM 0 HA M2S A 44 -15.909 0.933 3.707 1.00 51.25 H new HETATM 668 N DSG A 45 -15.116 3.173 2.771 1.00 45.13 N HETATM 669 CA DSG A 45 -14.779 4.311 1.937 1.00 54.23 C HETATM 670 C DSG A 45 -15.690 4.214 0.722 1.00 23.42 C HETATM 671 O DSG A 45 -16.910 4.189 0.884 1.00 51.24 O HETATM 672 CB DSG A 45 -14.920 5.613 2.733 1.00 3.32 C HETATM 673 CG DSG A 45 -16.315 5.871 3.301 1.00 72.52 C HETATM 674 OD1 DSG A 45 -16.551 5.598 4.473 1.00 53.34 O HETATM 675 ND2 DSG A 45 -17.160 6.594 2.595 1.00 33.21 N HETATM 0 HD22 DSG A 45 -18.097 6.779 2.954 1.00 33.21 H new HETATM 0 HD21 DSG A 45 -16.878 6.969 1.689 1.00 33.21 H new HETATM 0 HB3 DSG A 45 -14.205 5.598 3.556 1.00 3.32 H new HETATM 0 HB2 DSG A 45 -14.646 6.448 2.088 1.00 3.32 H new HETATM 0 HA DSG A 45 -13.741 4.310 1.604 1.00 54.23 H new ATOM 682 N GLN A 46 -15.126 4.050 -0.474 1.00 60.22 N ATOM 683 CA GLN A 46 -15.900 3.920 -1.702 1.00 65.51 C ATOM 684 C GLN A 46 -15.463 2.619 -2.362 1.00 30.42 C ATOM 685 O GLN A 46 -14.347 2.508 -2.863 1.00 44.23 O ATOM 686 CB GLN A 46 -15.729 5.153 -2.601 1.00 45.01 C ATOM 687 CG GLN A 46 -16.738 5.139 -3.758 1.00 44.32 C ATOM 688 CD GLN A 46 -16.535 6.335 -4.682 1.00 22.31 C ATOM 689 OE1 GLN A 46 -17.293 7.302 -4.654 1.00 1.14 O ATOM 690 NE2 GLN A 46 -15.553 6.275 -5.561 1.00 4.43 N ATOM 0 H GLN A 46 -14.117 4.004 -0.616 1.00 60.22 H new ATOM 0 HA GLN A 46 -16.970 3.876 -1.499 1.00 65.51 H new ATOM 0 HB2 GLN A 46 -15.862 6.059 -2.010 1.00 45.01 H new ATOM 0 HB3 GLN A 46 -14.715 5.178 -2.999 1.00 45.01 H new ATOM 0 HG2 GLN A 46 -16.631 4.215 -4.326 1.00 44.32 H new ATOM 0 HG3 GLN A 46 -17.752 5.152 -3.359 1.00 44.32 H new ATOM 0 HE21 GLN A 46 -14.930 5.468 -5.575 1.00 4.43 H new ATOM 0 HE22 GLN A 46 -15.417 7.036 -6.226 1.00 4.43 H new HETATM 699 N 2TL A 47 -16.331 1.615 -2.394 1.00 3.24 N HETATM 700 CA 2TL A 47 -16.026 0.321 -2.989 1.00 22.11 C HETATM 701 CB 2TL A 47 -16.197 0.378 -4.517 1.00 20.15 C HETATM 702 OG1 2TL A 47 -15.209 1.223 -5.066 1.00 74.32 O HETATM 703 CG2 2TL A 47 -17.548 0.939 -4.964 1.00 61.35 C HETATM 704 C 2TL A 47 -16.887 -0.741 -2.310 1.00 53.44 C HETATM 705 O 2TL A 47 -17.974 -0.423 -1.815 1.00 1.52 O HETATM 0 HG23 2TL A 47 -18.350 0.314 -4.571 1.00 61.35 H new HETATM 0 HG22 2TL A 47 -17.663 1.955 -4.587 1.00 61.35 H new HETATM 0 HG21 2TL A 47 -17.596 0.949 -6.053 1.00 61.35 H new HETATM 0 HG1 2TL A 47 -14.627 1.554 -4.350 1.00 74.32 H new HETATM 0 HB 2TL A 47 -16.117 -0.652 -4.863 1.00 20.15 H new HETATM 0 HA 2TL A 47 -14.983 0.050 -2.824 1.00 22.11 H new ATOM 713 N THR A 48 -16.455 -2.002 -2.316 1.00 31.05 N ATOM 714 CA THR A 48 -17.196 -3.077 -1.664 1.00 14.13 C ATOM 715 C THR A 48 -16.826 -3.047 -0.172 1.00 63.31 C ATOM 716 O THR A 48 -16.073 -3.910 0.290 1.00 43.12 O ATOM 717 CB THR A 48 -16.944 -4.417 -2.373 1.00 65.02 C ATOM 718 OG1 THR A 48 -17.246 -4.243 -3.745 1.00 10.22 O ATOM 719 CG2 THR A 48 -17.825 -5.548 -1.830 1.00 21.31 C ATOM 720 OXT THR A 48 -17.353 -2.203 0.543 1.00 4.10 O ATOM 0 H THR A 48 -15.592 -2.303 -2.768 1.00 31.05 H new ATOM 0 HA THR A 48 -18.275 -2.940 -1.738 1.00 14.13 H new ATOM 0 HB THR A 48 -15.904 -4.698 -2.205 1.00 65.02 H new ATOM 0 HG1 THR A 48 -17.092 -5.084 -4.223 1.00 10.22 H new ATOM 0 HG21 THR A 48 -17.605 -6.471 -2.367 1.00 21.31 H new ATOM 0 HG22 THR A 48 -17.623 -5.689 -0.768 1.00 21.31 H new ATOM 0 HG23 THR A 48 -18.875 -5.290 -1.968 1.00 21.31 H new TER 728 THR A 48