USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=9 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 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 22 LMQ H : 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 46 GLN : amide:sc= 0.191 K(o=1.4,f=-1.3) USER MOD Set 1.2: A 47 2TL OG1 : rot 86:sc= 1.2 USER MOD Set 2.1: A 31 DHV OG3 : rot -74:sc= 0.863 USER MOD Set 2.2: A 37 HTN OG : rot 84:sc= 0.551 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HVA OG3 : rot 180:sc= 0 USER MOD Single : A 23 DHV OG3 : rot 180:sc= -0.104 USER MOD Single : A 29 HTN OG : rot -150:sc= 0.0622 USER MOD Single : A 41 DSN OG : rot 180:sc= 0 USER MOD Single : A 44 M2S CE :methyl -102:sc= -0.137 (180deg=-1.68!) USER MOD Single : A 48 THR OG1 : rot 180:sc=-0.00111 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 17.555 3.568 4.381 1.00 10.52 C HETATM 2 O1 MHE A 0 16.889 3.433 5.410 1.00 33.30 O HETATM 3 C2 MHE A 0 17.893 4.848 3.840 1.00 53.04 C HETATM 4 O2 MHE A 0 17.029 5.634 3.432 1.00 22.42 O HETATM 5 C3 MHE A 0 19.343 5.316 3.983 1.00 31.12 C HETATM 6 C4 MHE A 0 19.550 6.226 5.206 1.00 24.11 C HETATM 7 C5 MHE A 0 20.932 6.923 5.278 1.00 60.31 C HETATM 8 C6 MHE A 0 21.076 7.606 6.646 1.00 34.21 C HETATM 9 C7 MHE A 0 21.073 8.007 4.204 1.00 62.15 C HETATM 10 C8 MHE A 0 22.093 5.934 5.111 1.00 21.34 C HETATM 0 H8B MHE A 0 22.051 5.186 5.903 1.00 21.34 H new HETATM 0 H8A MHE A 0 22.014 5.441 4.142 1.00 21.34 H new HETATM 0 H8 MHE A 0 23.040 6.471 5.169 1.00 21.34 H new HETATM 0 H7B MHE A 0 20.966 7.557 3.217 1.00 62.15 H new HETATM 0 H7A MHE A 0 20.299 8.762 4.345 1.00 62.15 H new HETATM 0 H7 MHE A 0 22.055 8.474 4.285 1.00 62.15 H new HETATM 0 H6B MHE A 0 20.285 8.345 6.769 1.00 34.21 H new HETATM 0 H6A MHE A 0 21.000 6.859 7.436 1.00 34.21 H new HETATM 0 H6 MHE A 0 22.046 8.099 6.706 1.00 34.21 H new HETATM 0 H4A MHE A 0 18.774 6.991 5.206 1.00 24.11 H new HETATM 0 H4 MHE A 0 19.412 5.632 6.109 1.00 24.11 H new HETATM 0 H3A MHE A 0 19.995 4.447 4.066 1.00 31.12 H new HETATM 0 H3 MHE A 0 19.639 5.852 3.081 1.00 31.12 H new ATOM 24 N GLY A 1 17.918 2.522 3.618 1.00 51.12 N ATOM 25 CA GLY A 1 18.610 2.490 2.329 1.00 25.42 C ATOM 26 C GLY A 1 17.674 2.809 1.169 1.00 21.52 C ATOM 27 O GLY A 1 16.456 2.857 1.361 1.00 45.14 O ATOM 0 H3 GLY A 1 18.591 2.300 4.379 1.00 51.12 H new ATOM 0 HA2 GLY A 1 19.430 3.207 2.340 1.00 25.42 H new ATOM 0 HA3 GLY A 1 19.051 1.504 2.179 1.00 25.42 H new HETATM 31 N I2M A 2 18.252 3.033 -0.011 1.00 5.24 N HETATM 32 CA I2M A 2 17.554 3.358 -1.241 1.00 63.43 C HETATM 33 CB I2M A 2 17.967 4.774 -1.779 1.00 75.12 C HETATM 34 CG3 I2M A 2 19.305 4.798 -2.549 1.00 23.42 C HETATM 35 CG2 I2M A 2 16.876 5.228 -2.765 1.00 34.33 C HETATM 36 CG1 I2M A 2 18.188 5.864 -0.693 1.00 52.02 C HETATM 37 CD1 I2M A 2 17.013 6.226 0.208 1.00 63.15 C HETATM 38 C I2M A 2 17.796 2.191 -2.219 1.00 12.23 C HETATM 39 O I2M A 2 18.943 1.898 -2.569 1.00 21.31 O HETATM 0 HG33 I2M A 2 20.108 4.460 -1.894 1.00 23.42 H new HETATM 0 HG32 I2M A 2 19.240 4.137 -3.413 1.00 23.42 H new HETATM 0 HG31 I2M A 2 19.513 5.814 -2.885 1.00 23.42 H new HETATM 0 HG23 I2M A 2 16.807 4.514 -3.585 1.00 34.33 H new HETATM 0 HG22 I2M A 2 15.918 5.281 -2.248 1.00 34.33 H new HETATM 0 HG21 I2M A 2 17.130 6.211 -3.161 1.00 34.33 H new HETATM 0 HG13 I2M A 2 19.010 5.538 -0.055 1.00 52.02 H new HETATM 0 HG12 I2M A 2 18.516 6.774 -1.195 1.00 52.02 H new HETATM 0 HD13 I2M A 2 16.188 6.597 -0.401 1.00 63.15 H new HETATM 0 HD12 I2M A 2 16.690 5.342 0.757 1.00 63.15 H new HETATM 0 HD11 I2M A 2 17.320 6.999 0.913 1.00 63.15 H new HETATM 0 HA I2M A 2 16.479 3.452 -1.087 1.00 63.43 H new ATOM 53 N GLY A 3 16.740 1.511 -2.667 1.00 34.53 N ATOM 54 CA GLY A 3 16.827 0.404 -3.614 1.00 65.41 C ATOM 55 C GLY A 3 16.055 -0.836 -3.180 1.00 51.23 C ATOM 56 O GLY A 3 15.132 -0.755 -2.368 1.00 45.14 O ATOM 0 H GLY A 3 15.785 1.719 -2.376 1.00 34.53 H new ATOM 0 HA2 GLY A 3 16.451 0.735 -4.582 1.00 65.41 H new ATOM 0 HA3 GLY A 3 17.875 0.138 -3.753 1.00 65.41 H new HETATM 60 N TBG A 4 16.458 -1.998 -3.688 1.00 72.22 N HETATM 61 CA TBG A 4 15.813 -3.266 -3.376 1.00 33.02 C HETATM 62 CB TBG A 4 15.981 -4.251 -4.577 1.00 23.11 C HETATM 63 CG1 TBG A 4 17.434 -4.725 -4.798 1.00 65.44 C HETATM 64 CG2 TBG A 4 15.092 -5.488 -4.369 1.00 15.31 C HETATM 65 CG3 TBG A 4 15.555 -3.595 -5.907 1.00 12.33 C HETATM 66 C TBG A 4 16.413 -3.776 -2.054 1.00 44.24 C HETATM 67 O TBG A 4 17.630 -3.699 -1.882 1.00 41.54 O HETATM 0 HG33 TBG A 4 14.508 -3.298 -5.847 1.00 12.33 H new HETATM 0 HG32 TBG A 4 16.171 -2.715 -6.093 1.00 12.33 H new HETATM 0 HG31 TBG A 4 15.684 -4.307 -6.722 1.00 12.33 H new HETATM 0 HG23 TBG A 4 15.381 -5.993 -3.447 1.00 15.31 H new HETATM 0 HG22 TBG A 4 14.049 -5.179 -4.301 1.00 15.31 H new HETATM 0 HG21 TBG A 4 15.215 -6.170 -5.210 1.00 15.31 H new HETATM 0 HG13 TBG A 4 18.072 -3.863 -4.996 1.00 65.44 H new HETATM 0 HG12 TBG A 4 17.788 -5.241 -3.906 1.00 65.44 H new HETATM 0 HG11 TBG A 4 17.469 -5.406 -5.649 1.00 65.44 H new HETATM 0 HA TBG A 4 14.737 -3.162 -3.234 1.00 33.02 H new HETATM 0 H TBG A 4 16.925 -1.871 -4.586 1.00 72.22 H new HETATM 79 N TDD A 5 15.608 -4.346 -1.157 1.00 14.11 N HETATM 80 CA TDD A 5 16.044 -4.886 0.127 1.00 71.21 C HETATM 81 CB TDD A 5 16.292 -6.420 0.017 1.00 34.40 C HETATM 82 CG1 TDD A 5 15.106 -7.197 -0.581 1.00 52.21 C HETATM 83 CG2 TDD A 5 17.515 -6.711 -0.874 1.00 44.55 C HETATM 84 CG3 TDD A 5 16.596 -7.031 1.393 1.00 53.50 C HETATM 85 C TDD A 5 15.058 -4.455 1.228 1.00 31.14 C HETATM 86 O TDD A 5 13.888 -4.859 1.249 1.00 22.35 O HETATM 0 HG33 TDD A 5 17.488 -6.563 1.810 1.00 53.50 H new HETATM 0 HG32 TDD A 5 15.751 -6.862 2.061 1.00 53.50 H new HETATM 0 HG31 TDD A 5 16.765 -8.103 1.286 1.00 53.50 H new HETATM 0 HG23 TDD A 5 17.341 -6.310 -1.873 1.00 44.55 H new HETATM 0 HG22 TDD A 5 18.399 -6.241 -0.443 1.00 44.55 H new HETATM 0 HG21 TDD A 5 17.671 -7.788 -0.938 1.00 44.55 H new HETATM 0 HG13 TDD A 5 14.225 -7.055 0.045 1.00 52.21 H new HETATM 0 HG12 TDD A 5 14.900 -6.829 -1.586 1.00 52.21 H new HETATM 0 HG11 TDD A 5 15.352 -8.258 -0.626 1.00 52.21 H new HETATM 0 HA TDD A 5 17.009 -4.472 0.418 1.00 71.21 H new HETATM 98 N TBG A 6 15.571 -3.675 2.182 1.00 51.14 N HETATM 99 CA TBG A 6 14.860 -3.136 3.335 1.00 2.14 C HETATM 100 CB TBG A 6 15.183 -3.949 4.626 1.00 52.34 C HETATM 101 CG1 TBG A 6 14.591 -5.365 4.537 1.00 44.43 C HETATM 102 CG2 TBG A 6 16.691 -4.156 4.868 1.00 60.11 C HETATM 103 CG3 TBG A 6 14.533 -3.276 5.849 1.00 1.42 C HETATM 104 C TBG A 6 15.197 -1.635 3.376 1.00 52.15 C HETATM 105 O TBG A 6 16.353 -1.251 3.604 1.00 12.23 O HETATM 0 HG33 TBG A 6 14.922 -2.263 5.957 1.00 1.42 H new HETATM 0 HG32 TBG A 6 13.452 -3.237 5.711 1.00 1.42 H new HETATM 0 HG31 TBG A 6 14.764 -3.851 6.746 1.00 1.42 H new HETATM 0 HG23 TBG A 6 17.123 -4.698 4.027 1.00 60.11 H new HETATM 0 HG22 TBG A 6 17.180 -3.187 4.965 1.00 60.11 H new HETATM 0 HG21 TBG A 6 16.837 -4.729 5.783 1.00 60.11 H new HETATM 0 HG13 TBG A 6 13.509 -5.300 4.423 1.00 44.43 H new HETATM 0 HG12 TBG A 6 15.016 -5.884 3.678 1.00 44.43 H new HETATM 0 HG11 TBG A 6 14.827 -5.916 5.447 1.00 44.43 H new HETATM 0 HA TBG A 6 13.777 -3.236 3.260 1.00 2.14 H new HETATM 117 N DAL A 7 14.205 -0.785 3.125 1.00 35.32 N HETATM 118 CA DAL A 7 14.307 0.666 3.082 1.00 72.13 C HETATM 119 CB DAL A 7 14.013 1.274 4.457 1.00 13.41 C HETATM 120 C DAL A 7 13.299 1.143 2.037 1.00 44.04 C HETATM 121 O DAL A 7 12.217 0.559 1.926 1.00 44.44 O HETATM 0 HB3 DAL A 7 13.004 1.002 4.767 1.00 13.41 H new HETATM 0 HB2 DAL A 7 14.730 0.893 5.184 1.00 13.41 H new HETATM 0 HB1 DAL A 7 14.095 2.359 4.400 1.00 13.41 H new HETATM 0 HA DAL A 7 15.316 0.981 2.816 1.00 72.13 H new HETATM 127 N TBG A 8 13.555 2.295 1.417 1.00 74.22 N HETATM 128 CA TBG A 8 12.669 2.826 0.389 1.00 40.03 C HETATM 129 CB TBG A 8 12.638 4.379 0.406 1.00 24.02 C HETATM 130 CG1 TBG A 8 12.512 4.921 1.846 1.00 72.22 C HETATM 131 CG2 TBG A 8 13.900 5.004 -0.188 1.00 74.41 C HETATM 132 CG3 TBG A 8 11.438 4.887 -0.409 1.00 24.35 C HETATM 133 C TBG A 8 13.129 2.184 -0.931 1.00 54.43 C HETATM 134 O TBG A 8 14.341 2.092 -1.166 1.00 54.42 O HETATM 0 HG33 TBG A 8 11.525 4.541 -1.439 1.00 24.35 H new HETATM 0 HG32 TBG A 8 10.515 4.504 0.026 1.00 24.35 H new HETATM 0 HG31 TBG A 8 11.422 5.977 -0.393 1.00 24.35 H new HETATM 0 HG23 TBG A 8 14.770 4.683 0.385 1.00 74.41 H new HETATM 0 HG22 TBG A 8 14.011 4.685 -1.224 1.00 74.41 H new HETATM 0 HG21 TBG A 8 13.821 6.090 -0.149 1.00 74.41 H new HETATM 0 HG13 TBG A 8 11.590 4.551 2.295 1.00 72.22 H new HETATM 0 HG12 TBG A 8 13.364 4.585 2.437 1.00 72.22 H new HETATM 0 HG11 TBG A 8 12.493 6.011 1.824 1.00 72.22 H new HETATM 0 HA TBG A 8 11.623 2.569 0.556 1.00 40.03 H new HETATM 0 H TBG A 8 14.059 2.932 2.034 1.00 74.22 H new HETATM 146 N TDD A 9 12.209 1.823 -1.830 1.00 33.35 N HETATM 147 CA TDD A 9 12.544 1.202 -3.113 1.00 3.42 C HETATM 148 CB TDD A 9 12.571 2.216 -4.297 1.00 20.31 C HETATM 149 CG1 TDD A 9 11.287 3.044 -4.468 1.00 23.02 C HETATM 150 CG2 TDD A 9 13.704 3.233 -4.090 1.00 43.24 C HETATM 151 CG3 TDD A 9 12.883 1.497 -5.625 1.00 41.44 C HETATM 152 C TDD A 9 11.666 -0.034 -3.309 1.00 51.44 C HETATM 153 O TDD A 9 10.547 0.061 -3.816 1.00 61.32 O HETATM 0 HG33 TDD A 9 13.856 1.011 -5.556 1.00 41.44 H new HETATM 0 HG32 TDD A 9 12.117 0.747 -5.822 1.00 41.44 H new HETATM 0 HG31 TDD A 9 12.897 2.223 -6.438 1.00 41.44 H new HETATM 0 HG23 TDD A 9 13.542 3.774 -3.158 1.00 43.24 H new HETATM 0 HG22 TDD A 9 14.659 2.709 -4.044 1.00 43.24 H new HETATM 0 HG21 TDD A 9 13.716 3.938 -4.921 1.00 43.24 H new HETATM 0 HG13 TDD A 9 10.444 2.376 -4.647 1.00 23.02 H new HETATM 0 HG12 TDD A 9 11.105 3.624 -3.563 1.00 23.02 H new HETATM 0 HG11 TDD A 9 11.400 3.720 -5.315 1.00 23.02 H new HETATM 0 HA TDD A 9 13.576 0.853 -3.098 1.00 3.42 H new ATOM 165 N ALA A 10 12.200 -1.213 -2.995 1.00 31.12 N ATOM 166 CA ALA A 10 11.474 -2.462 -3.142 1.00 74.33 C ATOM 167 C ALA A 10 11.852 -3.446 -2.042 1.00 33.14 C ATOM 168 O ALA A 10 12.993 -3.450 -1.583 1.00 22.34 O ATOM 169 CB ALA A 10 11.791 -3.043 -4.524 1.00 2.04 C ATOM 0 H ALA A 10 13.147 -1.324 -2.633 1.00 31.12 H new ATOM 0 HA ALA A 10 10.403 -2.277 -3.054 1.00 74.33 H new ATOM 0 HB1 ALA A 10 11.255 -3.983 -4.655 1.00 2.04 H new ATOM 0 HB2 ALA A 10 11.481 -2.338 -5.295 1.00 2.04 H new ATOM 0 HB3 ALA A 10 12.863 -3.222 -4.606 1.00 2.04 H new ATOM 175 N GLY A 11 10.989 -4.433 -1.817 1.00 0.00 N ATOM 176 CA GLY A 11 11.159 -5.476 -0.823 1.00 1.40 C ATOM 177 C GLY A 11 10.307 -5.117 0.378 1.00 21.24 C ATOM 178 O GLY A 11 9.134 -5.504 0.427 1.00 52.24 O ATOM 0 H GLY A 11 10.121 -4.527 -2.345 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.859 -6.442 -1.229 1.00 1.40 H new ATOM 0 HA3 GLY A 11 12.207 -5.562 -0.536 1.00 1.40 H new ATOM 182 N ALA A 12 10.884 -4.394 1.339 1.00 12.21 N ATOM 183 CA ALA A 12 10.149 -3.988 2.527 1.00 52.41 C ATOM 184 C ALA A 12 10.532 -2.593 3.001 1.00 60.44 C ATOM 185 O ALA A 12 11.670 -2.163 2.804 1.00 14.21 O ATOM 186 CB ALA A 12 10.402 -4.995 3.644 1.00 64.21 C ATOM 0 H ALA A 12 11.854 -4.081 1.314 1.00 12.21 H new ATOM 0 HA ALA A 12 9.091 -3.962 2.266 1.00 52.41 H new ATOM 0 HB1 ALA A 12 9.853 -4.694 4.536 1.00 64.21 H new ATOM 0 HB2 ALA A 12 10.066 -5.982 3.327 1.00 64.21 H new ATOM 0 HB3 ALA A 12 11.468 -5.029 3.868 1.00 64.21 H new HETATM 192 N TDD A 13 9.623 -1.954 3.738 1.00 52.44 N HETATM 193 CA TDD A 13 9.790 -0.620 4.310 1.00 50.11 C HETATM 194 CB TDD A 13 9.824 -0.687 5.863 1.00 74.45 C HETATM 195 CG1 TDD A 13 9.887 0.724 6.477 1.00 24.23 C HETATM 196 CG2 TDD A 13 8.646 -1.483 6.460 1.00 35.32 C HETATM 197 CG3 TDD A 13 11.113 -1.414 6.307 1.00 14.31 C HETATM 198 C TDD A 13 8.762 0.304 3.637 1.00 71.41 C HETATM 199 O TDD A 13 7.625 0.509 4.091 1.00 2.12 O HETATM 0 HG33 TDD A 13 11.122 -2.423 5.895 1.00 14.31 H new HETATM 0 HG32 TDD A 13 11.983 -0.867 5.944 1.00 14.31 H new HETATM 0 HG31 TDD A 13 11.145 -1.466 7.395 1.00 14.31 H new HETATM 0 HG23 TDD A 13 7.706 -1.014 6.171 1.00 35.32 H new HETATM 0 HG22 TDD A 13 8.671 -2.506 6.085 1.00 35.32 H new HETATM 0 HG21 TDD A 13 8.727 -1.493 7.547 1.00 35.32 H new HETATM 0 HG13 TDD A 13 10.787 1.232 6.130 1.00 24.23 H new HETATM 0 HG12 TDD A 13 9.009 1.293 6.172 1.00 24.23 H new HETATM 0 HG11 TDD A 13 9.910 0.647 7.564 1.00 24.23 H new HETATM 0 HA TDD A 13 10.758 -0.168 4.094 1.00 50.11 H new ATOM 211 N ALA A 14 9.204 0.862 2.514 1.00 25.23 N ATOM 212 CA ALA A 14 8.442 1.751 1.666 1.00 70.10 C ATOM 213 C ALA A 14 8.819 1.419 0.224 1.00 44.25 C ATOM 214 O ALA A 14 9.962 1.041 -0.051 1.00 73.12 O ATOM 215 CB ALA A 14 8.741 3.205 2.031 1.00 22.43 C ATOM 0 H ALA A 14 10.146 0.694 2.161 1.00 25.23 H new ATOM 0 HA ALA A 14 7.368 1.619 1.798 1.00 70.10 H new ATOM 0 HB1 ALA A 14 8.163 3.868 1.387 1.00 22.43 H new ATOM 0 HB2 ALA A 14 8.470 3.382 3.072 1.00 22.43 H new ATOM 0 HB3 ALA A 14 9.804 3.403 1.895 1.00 22.43 H new HETATM 221 N MND A 15 7.909 1.602 -0.722 1.00 73.23 N HETATM 222 CA MND A 15 8.132 1.306 -2.131 1.00 74.20 C HETATM 223 CB MND A 15 8.123 2.564 -3.020 1.00 33.00 C HETATM 224 CG MND A 15 7.064 3.622 -2.724 1.00 50.12 C HETATM 225 OD1 MND A 15 6.286 3.500 -1.794 1.00 1.12 O HETATM 226 ND2 MND A 15 7.271 4.858 -3.194 1.00 34.20 N HETATM 227 CE2 MND A 15 6.319 5.945 -2.980 1.00 44.33 C HETATM 228 C MND A 15 7.196 0.184 -2.574 1.00 12.11 C HETATM 229 O MND A 15 6.066 0.063 -2.091 1.00 41.32 O HETATM 0 HE23 MND A 15 5.358 5.679 -3.421 1.00 44.33 H new HETATM 0 HE22 MND A 15 6.194 6.113 -1.910 1.00 44.33 H new HETATM 0 HE21 MND A 15 6.694 6.855 -3.449 1.00 44.33 H new HETATM 0 HD2 MND A 15 8.124 5.048 -3.720 1.00 34.20 H new HETATM 0 HB3 MND A 15 9.102 3.037 -2.946 1.00 33.00 H new HETATM 0 HB2 MND A 15 8.001 2.245 -4.055 1.00 33.00 H new HETATM 0 HA MND A 15 9.147 0.931 -2.262 1.00 74.20 H new HETATM 238 N HVA A 16 7.697 -0.684 -3.455 1.00 63.42 N HETATM 239 CA HVA A 16 6.978 -1.836 -3.987 1.00 12.43 C HETATM 240 CB HVA A 16 7.234 -1.980 -5.504 1.00 45.43 C HETATM 241 CG1 HVA A 16 8.704 -2.070 -5.928 1.00 60.21 C HETATM 242 CG2 HVA A 16 6.483 -3.198 -6.060 1.00 3.31 C HETATM 243 OG3 HVA A 16 6.723 -0.848 -6.168 1.00 40.32 O HETATM 244 C HVA A 16 7.300 -3.087 -3.145 1.00 62.12 C HETATM 245 O HVA A 16 8.413 -3.621 -3.198 1.00 4.35 O HETATM 0 HOG3 HVA A 16 6.884 -0.933 -7.131 1.00 40.32 H new HETATM 0 HG23 HVA A 16 6.828 -4.100 -5.555 1.00 3.31 H new HETATM 0 HG22 HVA A 16 5.413 -3.074 -5.891 1.00 3.31 H new HETATM 0 HG21 HVA A 16 6.673 -3.286 -7.130 1.00 3.31 H new HETATM 0 HG13 HVA A 16 9.229 -1.167 -5.616 1.00 60.21 H new HETATM 0 HG12 HVA A 16 9.166 -2.939 -5.458 1.00 60.21 H new HETATM 0 HG11 HVA A 16 8.765 -2.169 -7.012 1.00 60.21 H new HETATM 0 HA HVA A 16 5.901 -1.694 -3.899 1.00 12.43 H new HETATM 0 H HVA A 16 8.267 -0.108 -4.074 1.00 63.42 H new ATOM 255 N GLY A 17 6.345 -3.561 -2.344 1.00 64.32 N ATOM 256 CA GLY A 17 6.498 -4.733 -1.487 1.00 71.15 C ATOM 257 C GLY A 17 5.705 -4.542 -0.200 1.00 44.22 C ATOM 258 O GLY A 17 4.635 -3.927 -0.227 1.00 73.23 O ATOM 0 H GLY A 17 5.423 -3.130 -2.273 1.00 64.32 H new ATOM 0 HA2 GLY A 17 6.150 -5.624 -2.010 1.00 71.15 H new ATOM 0 HA3 GLY A 17 7.551 -4.890 -1.255 1.00 71.15 H new ATOM 262 N ALA A 18 6.134 -5.172 0.898 1.00 34.32 N ATOM 263 CA ALA A 18 5.407 -5.002 2.150 1.00 23.10 C ATOM 264 C ALA A 18 5.902 -3.737 2.832 1.00 74.44 C ATOM 265 O ALA A 18 7.053 -3.631 3.268 1.00 22.33 O ATOM 266 CB ALA A 18 5.524 -6.169 3.102 1.00 22.11 C ATOM 0 H ALA A 18 6.951 -5.782 0.944 1.00 34.32 H new ATOM 0 HA ALA A 18 4.350 -4.935 1.892 1.00 23.10 H new ATOM 0 HB1 ALA A 18 4.954 -5.959 4.007 1.00 22.11 H new ATOM 0 HB2 ALA A 18 5.132 -7.068 2.626 1.00 22.11 H new ATOM 0 HB3 ALA A 18 6.571 -6.324 3.361 1.00 22.11 H new ATOM 272 N GLY A 19 4.977 -2.821 3.020 1.00 24.21 N ATOM 273 CA GLY A 19 5.226 -1.532 3.619 1.00 61.21 C ATOM 274 C GLY A 19 4.302 -0.509 2.982 1.00 10.35 C ATOM 275 O GLY A 19 3.204 -0.859 2.536 1.00 53.35 O ATOM 0 H GLY A 19 4.003 -2.959 2.752 1.00 24.21 H new ATOM 0 HA2 GLY A 19 5.055 -1.576 4.695 1.00 61.21 H new ATOM 0 HA3 GLY A 19 6.267 -1.243 3.473 1.00 61.21 H new HETATM 279 N TBG A 20 4.696 0.761 3.010 1.00 15.34 N HETATM 280 CA TBG A 20 3.878 1.833 2.438 1.00 20.43 C HETATM 281 CB TBG A 20 3.907 3.082 3.356 1.00 75.12 C HETATM 282 CG1 TBG A 20 5.323 3.608 3.661 1.00 33.44 C HETATM 283 CG2 TBG A 20 3.046 4.199 2.746 1.00 41.22 C HETATM 284 CG3 TBG A 20 3.260 2.718 4.707 1.00 2.22 C HETATM 285 C TBG A 20 4.287 2.038 0.972 1.00 64.32 C HETATM 286 O TBG A 20 5.470 2.226 0.701 1.00 22.21 O HETATM 0 HG33 TBG A 20 2.229 2.403 4.544 1.00 2.22 H new HETATM 0 HG32 TBG A 20 3.819 1.905 5.171 1.00 2.22 H new HETATM 0 HG31 TBG A 20 3.274 3.588 5.363 1.00 2.22 H new HETATM 0 HG23 TBG A 20 3.438 4.465 1.764 1.00 41.22 H new HETATM 0 HG22 TBG A 20 2.018 3.852 2.644 1.00 41.22 H new HETATM 0 HG21 TBG A 20 3.071 5.074 3.396 1.00 41.22 H new HETATM 0 HG13 TBG A 20 5.900 2.830 4.161 1.00 33.44 H new HETATM 0 HG12 TBG A 20 5.817 3.884 2.729 1.00 33.44 H new HETATM 0 HG11 TBG A 20 5.255 4.482 4.309 1.00 33.44 H new HETATM 0 HA TBG A 20 2.820 1.573 2.403 1.00 20.43 H new HETATM 0 H TBG A 20 5.181 0.907 3.895 1.00 15.34 H new HETATM 298 N MND A 21 3.328 2.080 0.043 1.00 45.50 N HETATM 299 CA MND A 21 3.520 2.245 -1.399 1.00 4.51 C HETATM 300 CB MND A 21 3.251 3.678 -1.891 1.00 5.01 C HETATM 301 CG MND A 21 3.522 3.841 -3.402 1.00 14.50 C HETATM 302 OD1 MND A 21 4.348 3.153 -4.008 1.00 74.31 O HETATM 303 ND2 MND A 21 2.894 4.841 -4.029 1.00 50.34 N HETATM 304 CE2 MND A 21 3.371 5.466 -5.255 1.00 22.11 C HETATM 305 C MND A 21 2.561 1.309 -2.098 1.00 64.12 C HETATM 306 O MND A 21 1.351 1.509 -2.013 1.00 72.43 O HETATM 0 HE23 MND A 21 4.357 5.898 -5.083 1.00 22.11 H new HETATM 0 HE22 MND A 21 3.435 4.717 -6.044 1.00 22.11 H new HETATM 0 HE21 MND A 21 2.678 6.252 -5.556 1.00 22.11 H new HETATM 0 HD2 MND A 21 2.025 5.188 -3.623 1.00 50.34 H new HETATM 0 HB3 MND A 21 2.215 3.944 -1.680 1.00 5.01 H new HETATM 0 HB2 MND A 21 3.879 4.374 -1.335 1.00 5.01 H new HETATM 0 HA MND A 21 4.563 2.024 -1.624 1.00 4.51 H new HETATM 315 N LMQ A 22 3.063 0.254 -2.731 1.00 1.43 N HETATM 316 CA LMQ A 22 2.211 -0.693 -3.436 1.00 72.20 C HETATM 317 CB LMQ A 22 2.234 -0.428 -4.961 1.00 53.11 C HETATM 318 CB2 LMQ A 22 1.774 1.015 -5.239 1.00 41.52 C HETATM 319 CG LMQ A 22 3.610 -0.701 -5.608 1.00 44.44 C HETATM 320 CD LMQ A 22 3.820 -0.038 -6.962 1.00 74.45 C HETATM 321 OE1 LMQ A 22 4.481 0.990 -7.068 1.00 33.10 O HETATM 322 NE2 LMQ A 22 3.147 -0.490 -8.001 1.00 54.34 N HETATM 323 C LMQ A 22 2.611 -2.101 -3.020 1.00 11.52 C HETATM 324 O LMQ A 22 3.765 -2.507 -3.190 1.00 61.30 O HETATM 0 HE22 LMQ A 22 3.273 -0.059 -8.917 1.00 54.34 H new HETATM 0 HE21 LMQ A 22 2.500 -1.270 -7.889 1.00 54.34 H new HETATM 0 HB23 LMQ A 22 0.761 1.153 -4.862 1.00 41.52 H new HETATM 0 HB22 LMQ A 22 2.445 1.713 -4.739 1.00 41.52 H new HETATM 0 HB21 LMQ A 22 1.790 1.202 -6.313 1.00 41.52 H new HETATM 0 HG3 LMQ A 22 4.390 -0.360 -4.927 1.00 44.44 H new HETATM 0 HG2 LMQ A 22 3.735 -1.778 -5.723 1.00 44.44 H new HETATM 0 HB3 LMQ A 22 1.543 -1.133 -5.423 1.00 53.11 H new HETATM 0 HA LMQ A 22 1.164 -0.567 -3.160 1.00 72.20 H new HETATM 335 N DHV A 23 1.652 -2.895 -2.557 1.00 24.05 N HETATM 336 CA DHV A 23 1.896 -4.257 -2.120 1.00 2.25 C HETATM 337 CB DHV A 23 1.824 -5.224 -3.324 1.00 45.01 C HETATM 338 CG1 DHV A 23 2.056 -6.674 -2.895 1.00 61.40 C HETATM 339 CG2 DHV A 23 0.540 -5.129 -4.161 1.00 60.11 C HETATM 340 OG3 DHV A 23 2.896 -4.888 -4.182 1.00 52.24 O HETATM 341 C DHV A 23 1.002 -4.574 -0.917 1.00 61.15 C HETATM 342 O DHV A 23 -0.202 -4.794 -1.067 1.00 61.45 O HETATM 0 HOG3 DHV A 23 2.889 -5.481 -4.962 1.00 52.24 H new HETATM 0 HG23 DHV A 23 -0.322 -5.352 -3.532 1.00 60.11 H new HETATM 0 HG22 DHV A 23 0.443 -4.122 -4.566 1.00 60.11 H new HETATM 0 HG21 DHV A 23 0.586 -5.846 -4.981 1.00 60.11 H new HETATM 0 HG13 DHV A 23 3.042 -6.765 -2.439 1.00 61.40 H new HETATM 0 HG12 DHV A 23 1.294 -6.966 -2.173 1.00 61.40 H new HETATM 0 HG11 DHV A 23 1.998 -7.325 -3.767 1.00 61.40 H new HETATM 0 HA DHV A 23 2.911 -4.392 -1.745 1.00 2.25 H new ATOM 352 N ALA A 24 1.596 -4.571 0.283 1.00 60.44 N ATOM 353 CA ALA A 24 0.874 -4.878 1.513 1.00 41.42 C ATOM 354 C ALA A 24 1.366 -4.057 2.703 1.00 71.22 C ATOM 355 O ALA A 24 2.456 -4.312 3.229 1.00 41.44 O ATOM 356 CB ALA A 24 1.008 -6.380 1.795 1.00 32.11 C ATOM 0 H ALA A 24 2.583 -4.357 0.423 1.00 60.44 H new ATOM 0 HA ALA A 24 -0.173 -4.610 1.374 1.00 41.42 H new ATOM 0 HB1 ALA A 24 0.473 -6.627 2.712 1.00 32.11 H new ATOM 0 HB2 ALA A 24 0.585 -6.945 0.965 1.00 32.11 H new ATOM 0 HB3 ALA A 24 2.061 -6.636 1.909 1.00 32.11 H new ATOM 362 N GLY A 25 0.540 -3.126 3.173 1.00 24.41 N ATOM 363 CA GLY A 25 0.824 -2.258 4.303 1.00 54.15 C ATOM 364 C GLY A 25 -0.028 -1.009 4.177 1.00 71.05 C ATOM 365 O GLY A 25 -0.954 -0.807 4.956 1.00 20.11 O ATOM 0 H GLY A 25 -0.376 -2.952 2.760 1.00 24.41 H new ATOM 0 HA2 GLY A 25 0.607 -2.772 5.239 1.00 54.15 H new ATOM 0 HA3 GLY A 25 1.882 -1.995 4.322 1.00 54.15 H new ATOM 369 N GLY A 26 0.392 -0.083 3.327 1.00 1.42 N ATOM 370 CA GLY A 26 -0.323 1.157 3.071 1.00 44.12 C ATOM 371 C GLY A 26 -0.135 1.575 1.622 1.00 65.22 C ATOM 372 O GLY A 26 0.849 1.177 0.995 1.00 21.54 O ATOM 0 H GLY A 26 1.253 -0.175 2.788 1.00 1.42 H new ATOM 0 HA2 GLY A 26 -1.384 1.026 3.286 1.00 44.12 H new ATOM 0 HA3 GLY A 26 0.042 1.941 3.735 1.00 44.12 H new HETATM 376 N MND A 27 -1.014 2.433 1.120 1.00 52.15 N HETATM 377 CA MND A 27 -0.984 2.981 -0.230 1.00 34.44 C HETATM 378 CB MND A 27 -1.322 4.479 -0.154 1.00 14.44 C HETATM 379 CG MND A 27 -1.109 5.246 -1.461 1.00 42.10 C HETATM 380 OD1 MND A 27 -0.679 4.712 -2.477 1.00 1.32 O HETATM 381 ND2 MND A 27 -1.264 6.575 -1.403 1.00 42.24 N HETATM 382 CE2 MND A 27 -1.071 7.599 -2.429 1.00 15.03 C HETATM 383 C MND A 27 -1.967 2.207 -1.100 1.00 53.30 C HETATM 384 O MND A 27 -3.181 2.381 -0.959 1.00 45.31 O HETATM 0 HE23 MND A 27 -0.037 7.579 -2.773 1.00 15.03 H new HETATM 0 HE22 MND A 27 -1.737 7.402 -3.269 1.00 15.03 H new HETATM 0 HE21 MND A 27 -1.295 8.580 -2.010 1.00 15.03 H new HETATM 0 HD2 MND A 27 -1.566 6.931 -0.496 1.00 42.24 H new HETATM 0 HB3 MND A 27 -2.363 4.588 0.151 1.00 14.44 H new HETATM 0 HB2 MND A 27 -0.712 4.937 0.625 1.00 14.44 H new HETATM 0 HA MND A 27 0.003 2.880 -0.681 1.00 34.44 H new HETATM 0 H MND A 27 -1.235 3.038 1.911 1.00 52.15 H new ATOM 393 N ILE A 28 -1.485 1.217 -1.856 1.00 3.51 N ATOM 394 CA ILE A 28 -2.314 0.401 -2.742 1.00 2.43 C ATOM 395 C ILE A 28 -2.079 -1.090 -2.481 1.00 15.45 C ATOM 396 O ILE A 28 -0.939 -1.509 -2.260 1.00 40.34 O ATOM 397 CB ILE A 28 -2.089 0.801 -4.224 1.00 73.21 C ATOM 398 CG1 ILE A 28 -2.254 2.333 -4.396 1.00 64.24 C ATOM 399 CG2 ILE A 28 -3.014 -0.015 -5.143 1.00 1.53 C ATOM 400 CD1 ILE A 28 -2.613 2.865 -5.788 1.00 45.13 C ATOM 0 H ILE A 28 -0.498 0.958 -1.869 1.00 3.51 H new ATOM 0 HA ILE A 28 -3.365 0.592 -2.525 1.00 2.43 H new ATOM 0 HB ILE A 28 -1.068 0.562 -4.520 1.00 73.21 H new ATOM 0 HG12 ILE A 28 -3.026 2.666 -3.702 1.00 64.24 H new ATOM 0 HG13 ILE A 28 -1.322 2.806 -4.088 1.00 64.24 H new ATOM 0 HG21 ILE A 28 -2.846 0.276 -6.180 1.00 1.53 H new ATOM 0 HG22 ILE A 28 -2.800 -1.077 -5.025 1.00 1.53 H new ATOM 0 HG23 ILE A 28 -4.053 0.177 -4.877 1.00 1.53 H new ATOM 0 HD11 ILE A 28 -2.694 3.951 -5.752 1.00 45.13 H new ATOM 0 HD12 ILE A 28 -1.835 2.582 -6.497 1.00 45.13 H new ATOM 0 HD13 ILE A 28 -3.565 2.440 -6.105 1.00 45.13 H new HETATM 412 O HTN A 29 -5.210 -3.707 -1.207 1.00 63.32 O HETATM 413 C HTN A 29 -3.980 -3.701 -1.107 1.00 11.24 C HETATM 414 CE HTN A 29 -2.271 -7.533 -4.281 1.00 45.50 C HETATM 415 N HTN A 29 -3.152 -1.887 -2.520 1.00 2.24 N HETATM 416 CA HTN A 29 -3.126 -3.337 -2.323 1.00 53.43 C HETATM 417 CB HTN A 29 -3.598 -4.028 -3.623 1.00 32.13 C HETATM 418 OG HTN A 29 -2.735 -3.673 -4.701 1.00 41.30 O HETATM 419 CG HTN A 29 -3.583 -5.560 -3.523 1.00 33.21 C HETATM 420 OD1 HTN A 29 -4.261 -6.196 -2.722 1.00 33.11 O HETATM 421 ND2 HTN A 29 -2.841 -6.193 -4.425 1.00 2.15 N HETATM 0 HD22 HTN A 29 -2.651 -5.700 -5.298 1.00 2.15 H new HETATM 0 HOG HTN A 29 -3.240 -3.682 -5.541 1.00 41.30 H new HETATM 0 HE3 HTN A 29 -1.604 -7.554 -3.419 1.00 45.50 H new HETATM 0 HE2 HTN A 29 -3.074 -8.256 -4.136 1.00 45.50 H new HETATM 0 HE1 HTN A 29 -1.711 -7.789 -5.180 1.00 45.50 H new HETATM 0 HB3 HTN A 29 -4.622 -3.692 -3.790 1.00 32.13 H new HETATM 0 HA HTN A 29 -2.115 -3.688 -2.116 1.00 53.43 H new HETATM 430 N TBG A 30 -3.350 -3.942 0.049 1.00 40.12 N HETATM 431 CA TBG A 30 -4.028 -4.297 1.296 1.00 21.04 C HETATM 432 CB TBG A 30 -3.849 -5.817 1.620 1.00 15.32 C HETATM 433 CG1 TBG A 30 -4.698 -6.212 2.843 1.00 32.21 C HETATM 434 CG2 TBG A 30 -4.317 -6.685 0.443 1.00 52.12 C HETATM 435 CG3 TBG A 30 -2.398 -6.272 1.844 1.00 43.35 C HETATM 436 C TBG A 30 -3.535 -3.328 2.383 1.00 62.33 C HETATM 437 O TBG A 30 -2.340 -3.325 2.692 1.00 11.31 O HETATM 0 HG33 TBG A 30 -1.812 -6.075 0.946 1.00 43.35 H new HETATM 0 HG32 TBG A 30 -1.970 -5.724 2.683 1.00 43.35 H new HETATM 0 HG31 TBG A 30 -2.381 -7.340 2.062 1.00 43.35 H new HETATM 0 HG23 TBG A 30 -5.371 -6.490 0.244 1.00 52.12 H new HETATM 0 HG22 TBG A 30 -3.730 -6.444 -0.443 1.00 52.12 H new HETATM 0 HG21 TBG A 30 -4.183 -7.738 0.691 1.00 52.12 H new HETATM 0 HG13 TBG A 30 -4.385 -5.627 3.708 1.00 32.21 H new HETATM 0 HG12 TBG A 30 -5.750 -6.016 2.634 1.00 32.21 H new HETATM 0 HG11 TBG A 30 -4.561 -7.273 3.054 1.00 32.21 H new HETATM 0 HA TBG A 30 -5.109 -4.178 1.222 1.00 21.04 H new HETATM 449 N DHV A 31 -4.440 -2.580 3.028 1.00 0.03 N HETATM 450 CA DHV A 31 -4.067 -1.623 4.074 1.00 70.41 C HETATM 451 CB DHV A 31 -4.172 -2.277 5.487 1.00 33.50 C HETATM 452 CG1 DHV A 31 -3.179 -3.432 5.685 1.00 75.40 C HETATM 453 CG2 DHV A 31 -3.900 -1.286 6.627 1.00 41.05 C HETATM 454 OG3 DHV A 31 -5.447 -2.826 5.738 1.00 73.44 O HETATM 455 C DHV A 31 -4.857 -0.314 3.902 1.00 31.04 C HETATM 456 O DHV A 31 -6.012 -0.319 3.469 1.00 42.42 O HETATM 0 HOG3 DHV A 31 -6.087 -2.103 5.905 1.00 73.44 H new HETATM 0 HG23 DHV A 31 -2.894 -0.880 6.524 1.00 41.05 H new HETATM 0 HG22 DHV A 31 -4.625 -0.473 6.583 1.00 41.05 H new HETATM 0 HG21 DHV A 31 -3.988 -1.800 7.584 1.00 41.05 H new HETATM 0 HG13 DHV A 31 -3.372 -4.208 4.945 1.00 75.40 H new HETATM 0 HG12 DHV A 31 -2.161 -3.061 5.566 1.00 75.40 H new HETATM 0 HG11 DHV A 31 -3.299 -3.847 6.686 1.00 75.40 H new HETATM 0 HA DHV A 31 -3.018 -1.345 3.973 1.00 70.41 H new ATOM 466 N GLY A 32 -4.272 0.804 4.342 1.00 13.42 N ATOM 467 CA GLY A 32 -4.876 2.126 4.275 1.00 23.12 C ATOM 468 C GLY A 32 -4.617 2.748 2.913 1.00 44.24 C ATOM 469 O GLY A 32 -3.458 2.981 2.560 1.00 61.15 O ATOM 0 H GLY A 32 -3.343 0.808 4.764 1.00 13.42 H new ATOM 0 HA2 GLY A 32 -5.949 2.054 4.453 1.00 23.12 H new ATOM 0 HA3 GLY A 32 -4.465 2.763 5.059 1.00 23.12 H new HETATM 473 N MND A 33 -5.683 3.099 2.195 1.00 33.41 N HETATM 474 CA MND A 33 -5.605 3.698 0.869 1.00 23.20 C HETATM 475 CB MND A 33 -5.931 5.195 0.917 1.00 41.25 C HETATM 476 CG MND A 33 -5.734 5.776 -0.481 1.00 30.22 C HETATM 477 OD1 MND A 33 -4.595 5.932 -0.921 1.00 11.33 O HETATM 478 ND2 MND A 33 -6.809 5.964 -1.252 1.00 23.44 N HETATM 479 CE2 MND A 33 -6.721 6.188 -2.687 1.00 62.24 C HETATM 480 C MND A 33 -6.576 2.966 -0.049 1.00 20.11 C HETATM 481 O MND A 33 -7.720 2.739 0.350 1.00 31.41 O HETATM 0 HE23 MND A 33 -6.134 7.086 -2.880 1.00 62.24 H new HETATM 0 HE22 MND A 33 -6.240 5.332 -3.160 1.00 62.24 H new HETATM 0 HE21 MND A 33 -7.723 6.314 -3.098 1.00 62.24 H new HETATM 0 HD2 MND A 33 -7.731 5.950 -0.816 1.00 23.44 H new HETATM 0 HB3 MND A 33 -6.957 5.349 1.251 1.00 41.25 H new HETATM 0 HB2 MND A 33 -5.284 5.701 1.633 1.00 41.25 H new HETATM 0 HA MND A 33 -4.588 3.602 0.488 1.00 23.20 H new ATOM 490 N ILE A 34 -6.153 2.545 -1.240 1.00 52.02 N ATOM 491 CA ILE A 34 -7.026 1.849 -2.182 1.00 34.02 C ATOM 492 C ILE A 34 -6.662 0.363 -2.306 1.00 62.25 C ATOM 493 O ILE A 34 -5.507 -0.029 -2.133 1.00 35.34 O ATOM 494 CB ILE A 34 -7.089 2.641 -3.508 1.00 75.43 C ATOM 495 CG1 ILE A 34 -8.060 1.999 -4.520 1.00 44.52 C ATOM 496 CG2 ILE A 34 -5.699 2.846 -4.123 1.00 61.13 C ATOM 497 CD1 ILE A 34 -8.501 2.966 -5.623 1.00 35.22 C ATOM 0 H ILE A 34 -5.199 2.676 -1.577 1.00 52.02 H new ATOM 0 HA ILE A 34 -8.048 1.822 -1.804 1.00 34.02 H new ATOM 0 HB ILE A 34 -7.483 3.627 -3.261 1.00 75.43 H new ATOM 0 HG12 ILE A 34 -7.581 1.132 -4.975 1.00 44.52 H new ATOM 0 HG13 ILE A 34 -8.940 1.635 -3.990 1.00 44.52 H new ATOM 0 HG21 ILE A 34 -5.792 3.407 -5.053 1.00 61.13 H new ATOM 0 HG22 ILE A 34 -5.071 3.400 -3.426 1.00 61.13 H new ATOM 0 HG23 ILE A 34 -5.245 1.876 -4.328 1.00 61.13 H new ATOM 0 HD11 ILE A 34 -9.183 2.456 -6.303 1.00 35.22 H new ATOM 0 HD12 ILE A 34 -9.007 3.821 -5.176 1.00 35.22 H new ATOM 0 HD13 ILE A 34 -7.627 3.310 -6.176 1.00 35.22 H new HETATM 509 N MND A 35 -7.633 -0.463 -2.686 1.00 64.53 N HETATM 510 CA MND A 35 -7.487 -1.904 -2.875 1.00 43.42 C HETATM 511 CB MND A 35 -7.693 -2.245 -4.355 1.00 2.31 C HETATM 512 CG MND A 35 -7.430 -3.710 -4.706 1.00 2.12 C HETATM 513 OD1 MND A 35 -6.770 -3.987 -5.705 1.00 70.43 O HETATM 514 ND2 MND A 35 -8.029 -4.679 -4.006 1.00 74.55 N HETATM 515 CE2 MND A 35 -7.608 -6.071 -4.116 1.00 64.34 C HETATM 516 C MND A 35 -8.515 -2.507 -1.937 1.00 45.13 C HETATM 517 O MND A 35 -9.706 -2.504 -2.247 1.00 52.44 O HETATM 0 HE23 MND A 35 -7.721 -6.405 -5.148 1.00 64.34 H new HETATM 0 HE22 MND A 35 -6.563 -6.160 -3.818 1.00 64.34 H new HETATM 0 HE21 MND A 35 -8.225 -6.690 -3.465 1.00 64.34 H new HETATM 0 HD2 MND A 35 -8.798 -4.439 -3.381 1.00 74.55 H new HETATM 0 HB3 MND A 35 -8.716 -1.995 -4.634 1.00 2.31 H new HETATM 0 HB2 MND A 35 -7.036 -1.616 -4.956 1.00 2.31 H new HETATM 0 HA MND A 35 -6.500 -2.301 -2.639 1.00 43.42 H new ATOM 526 N VAL A 36 -8.074 -3.012 -0.791 1.00 52.42 N ATOM 527 CA VAL A 36 -8.949 -3.558 0.234 1.00 20.13 C ATOM 528 C VAL A 36 -8.446 -2.994 1.560 1.00 61.01 C ATOM 529 O VAL A 36 -7.242 -3.012 1.839 1.00 32.35 O ATOM 530 CB VAL A 36 -9.129 -5.083 0.182 1.00 71.42 C ATOM 531 CG1 VAL A 36 -9.922 -5.510 -1.056 1.00 44.24 C ATOM 532 CG2 VAL A 36 -7.810 -5.851 0.213 1.00 73.11 C ATOM 0 H VAL A 36 -7.085 -3.053 -0.546 1.00 52.42 H new ATOM 0 HA VAL A 36 -9.980 -3.245 0.069 1.00 20.13 H new ATOM 0 HB VAL A 36 -9.684 -5.335 1.086 1.00 71.42 H new ATOM 0 HG11 VAL A 36 -10.031 -6.595 -1.062 1.00 44.24 H new ATOM 0 HG12 VAL A 36 -10.908 -5.046 -1.034 1.00 44.24 H new ATOM 0 HG13 VAL A 36 -9.392 -5.194 -1.954 1.00 44.24 H new ATOM 0 HG21 VAL A 36 -8.011 -6.922 0.173 1.00 73.11 H new ATOM 0 HG22 VAL A 36 -7.202 -5.564 -0.645 1.00 73.11 H new ATOM 0 HG23 VAL A 36 -7.274 -5.616 1.133 1.00 73.11 H new HETATM 542 O HTN A 37 -11.295 -0.984 3.810 1.00 1.45 O HETATM 543 C HTN A 37 -10.074 -0.795 3.854 1.00 2.21 C HETATM 544 CE HTN A 37 -11.243 -2.479 7.068 1.00 14.44 C HETATM 545 N HTN A 37 -9.384 -2.567 2.399 1.00 14.25 N HETATM 546 CA HTN A 37 -9.095 -1.943 3.679 1.00 42.40 C HETATM 547 CB HTN A 37 -9.129 -2.876 4.887 1.00 52.22 C HETATM 548 OG HTN A 37 -8.076 -3.823 4.780 1.00 4.44 O HETATM 549 CG HTN A 37 -8.940 -2.019 6.161 1.00 74.23 C HETATM 550 OD1 HTN A 37 -7.955 -1.293 6.292 1.00 74.21 O HETATM 551 ND2 HTN A 37 -9.887 -1.942 7.088 1.00 44.41 N HETATM 0 HD22 HTN A 37 -9.630 -1.435 7.935 1.00 44.41 H new HETATM 0 HOG HTN A 37 -7.247 -3.431 5.126 1.00 4.44 H new HETATM 0 HE3 HTN A 37 -11.792 -2.049 6.231 1.00 14.44 H new HETATM 0 HE2 HTN A 37 -11.204 -3.563 6.958 1.00 14.44 H new HETATM 0 HE1 HTN A 37 -11.748 -2.227 8.001 1.00 14.44 H new HETATM 0 HB3 HTN A 37 -10.078 -3.410 4.933 1.00 52.22 H new HETATM 0 HA HTN A 37 -8.060 -1.603 3.648 1.00 42.40 H new HETATM 0 H HTN A 37 -10.137 -2.205 1.814 1.00 14.25 H new ATOM 560 N ALA A 38 -9.524 0.394 4.081 1.00 23.03 N ATOM 561 CA ALA A 38 -10.271 1.613 4.272 1.00 54.32 C ATOM 562 C ALA A 38 -9.635 2.689 3.406 1.00 71.52 C ATOM 563 O ALA A 38 -8.430 2.953 3.513 1.00 61.22 O ATOM 564 CB ALA A 38 -10.291 1.991 5.747 1.00 24.41 C ATOM 0 H ALA A 38 -8.515 0.530 4.137 1.00 23.03 H new ATOM 0 HA ALA A 38 -11.311 1.488 3.971 1.00 54.32 H new ATOM 0 HB1 ALA A 38 -10.858 2.913 5.879 1.00 24.41 H new ATOM 0 HB2 ALA A 38 -10.760 1.192 6.321 1.00 24.41 H new ATOM 0 HB3 ALA A 38 -9.270 2.140 6.098 1.00 24.41 H new HETATM 570 N MND A 39 -10.485 3.341 2.617 1.00 24.41 N HETATM 571 CA MND A 39 -10.131 4.397 1.679 1.00 73.45 C HETATM 572 CB MND A 39 -10.239 5.787 2.322 1.00 23.15 C HETATM 573 CG MND A 39 -9.686 6.884 1.405 1.00 44.04 C HETATM 574 OD1 MND A 39 -9.232 6.629 0.290 1.00 55.14 O HETATM 575 ND2 MND A 39 -9.656 8.136 1.871 1.00 71.13 N HETATM 576 CE2 MND A 39 -9.262 9.299 1.086 1.00 52.53 C HETATM 577 C MND A 39 -11.013 4.235 0.436 1.00 60.32 C HETATM 578 O MND A 39 -12.085 4.841 0.346 1.00 64.01 O HETATM 0 HE23 MND A 39 -8.237 9.172 0.737 1.00 52.53 H new HETATM 0 HE22 MND A 39 -9.927 9.402 0.229 1.00 52.53 H new HETATM 0 HE21 MND A 39 -9.326 10.194 1.704 1.00 52.53 H new HETATM 0 HD2 MND A 39 -9.927 8.288 2.842 1.00 71.13 H new HETATM 0 HB3 MND A 39 -11.282 6.000 2.554 1.00 23.15 H new HETATM 0 HB2 MND A 39 -9.694 5.794 3.266 1.00 23.15 H new HETATM 0 HA MND A 39 -9.086 4.309 1.383 1.00 73.45 H new ATOM 587 N VAL A 40 -10.615 3.365 -0.498 1.00 71.52 N ATOM 588 CA VAL A 40 -11.351 3.081 -1.738 1.00 61.11 C ATOM 589 C VAL A 40 -11.179 1.591 -2.085 1.00 52.45 C ATOM 590 O VAL A 40 -10.139 0.999 -1.779 1.00 14.23 O ATOM 591 CB VAL A 40 -10.842 3.987 -2.890 1.00 61.33 C ATOM 592 CG1 VAL A 40 -11.621 3.813 -4.206 1.00 53.25 C ATOM 593 CG2 VAL A 40 -10.831 5.486 -2.564 1.00 21.33 C ATOM 0 H VAL A 40 -9.753 2.826 -0.413 1.00 71.52 H new ATOM 0 HA VAL A 40 -12.410 3.296 -1.598 1.00 61.11 H new ATOM 0 HB VAL A 40 -9.816 3.640 -3.014 1.00 61.33 H new ATOM 0 HG11 VAL A 40 -11.208 4.479 -4.964 1.00 53.25 H new ATOM 0 HG12 VAL A 40 -11.537 2.780 -4.545 1.00 53.25 H new ATOM 0 HG13 VAL A 40 -12.671 4.057 -4.042 1.00 53.25 H new ATOM 0 HG21 VAL A 40 -10.461 6.043 -3.425 1.00 21.33 H new ATOM 0 HG22 VAL A 40 -11.843 5.814 -2.327 1.00 21.33 H new ATOM 0 HG23 VAL A 40 -10.181 5.667 -1.708 1.00 21.33 H new HETATM 603 N DSN A 41 -12.145 0.993 -2.784 1.00 62.13 N HETATM 604 CA DSN A 41 -12.103 -0.407 -3.193 1.00 12.25 C HETATM 605 C DSN A 41 -13.166 -1.201 -2.437 1.00 42.55 C HETATM 606 O DSN A 41 -14.362 -0.886 -2.520 1.00 3.03 O HETATM 607 CB DSN A 41 -12.252 -0.535 -4.717 1.00 35.43 C HETATM 608 OG DSN A 41 -10.996 -0.720 -5.355 1.00 44.41 O HETATM 0 HG DSN A 41 -11.129 -0.799 -6.323 1.00 44.41 H new HETATM 0 HB3 DSN A 41 -12.905 -1.376 -4.949 1.00 35.43 H new HETATM 0 HB2 DSN A 41 -12.732 0.360 -5.112 1.00 35.43 H new HETATM 0 HA DSN A 41 -11.131 -0.828 -2.937 1.00 12.25 H new ATOM 614 N VAL A 42 -12.726 -2.192 -1.659 1.00 35.23 N ATOM 615 CA VAL A 42 -13.610 -3.052 -0.884 1.00 24.43 C ATOM 616 C VAL A 42 -13.219 -3.019 0.593 1.00 22.14 C ATOM 617 O VAL A 42 -12.079 -3.278 0.992 1.00 31.04 O ATOM 618 CB VAL A 42 -13.642 -4.488 -1.455 1.00 24.14 C ATOM 619 CG1 VAL A 42 -14.780 -5.287 -0.810 1.00 35.12 C ATOM 620 CG2 VAL A 42 -13.784 -4.520 -2.988 1.00 32.03 C ATOM 0 H VAL A 42 -11.737 -2.419 -1.551 1.00 35.23 H new ATOM 0 HA VAL A 42 -14.627 -2.669 -0.963 1.00 24.43 H new ATOM 0 HB VAL A 42 -12.682 -4.944 -1.213 1.00 24.14 H new ATOM 0 HG11 VAL A 42 -14.793 -6.297 -1.220 1.00 35.12 H new ATOM 0 HG12 VAL A 42 -14.626 -5.335 0.268 1.00 35.12 H new ATOM 0 HG13 VAL A 42 -15.732 -4.798 -1.019 1.00 35.12 H new ATOM 0 HG21 VAL A 42 -13.801 -5.555 -3.330 1.00 32.03 H new ATOM 0 HG22 VAL A 42 -14.712 -4.027 -3.278 1.00 32.03 H new ATOM 0 HG23 VAL A 42 -12.940 -4.001 -3.442 1.00 32.03 H new HETATM 630 N DSG A 43 -14.217 -2.786 1.433 1.00 52.34 N HETATM 631 CA DSG A 43 -14.108 -2.720 2.869 1.00 30.33 C HETATM 632 C DSG A 43 -14.934 -1.530 3.323 1.00 21.41 C HETATM 633 O DSG A 43 -16.153 -1.656 3.451 1.00 53.12 O HETATM 634 CB DSG A 43 -14.629 -4.033 3.462 1.00 43.34 C HETATM 635 CG DSG A 43 -14.393 -4.031 4.955 1.00 23.24 C HETATM 636 OD1 DSG A 43 -13.300 -4.373 5.392 1.00 70.42 O HETATM 637 ND2 DSG A 43 -15.409 -3.736 5.749 1.00 33.22 N HETATM 0 HD22 DSG A 43 -15.280 -3.727 6.761 1.00 33.22 H new HETATM 0 HD21 DSG A 43 -16.322 -3.518 5.350 1.00 33.22 H new HETATM 0 HB3 DSG A 43 -15.692 -4.145 3.250 1.00 43.34 H new HETATM 0 HB2 DSG A 43 -14.121 -4.881 3.002 1.00 43.34 H new HETATM 0 HA DSG A 43 -13.078 -2.592 3.202 1.00 30.33 H new HETATM 0 H DSG A 43 -14.779 -2.098 0.932 1.00 52.34 H new HETATM 644 N M2S A 44 -14.298 -0.373 3.493 1.00 51.40 N HETATM 645 CA M2S A 44 -14.978 0.844 3.916 1.00 33.13 C HETATM 646 CB M2S A 44 -14.900 1.024 5.486 1.00 24.31 C HETATM 647 CG1 M2S A 44 -14.419 -0.245 6.238 1.00 22.34 C HETATM 648 CG2 M2S A 44 -13.920 2.142 5.904 1.00 44.25 C HETATM 649 CG M2S A 44 -16.339 1.355 5.953 1.00 72.40 C HETATM 650 SD M2S A 44 -16.766 1.420 7.723 1.00 65.24 S HETATM 651 OE M2S A 44 -18.566 1.728 7.564 1.00 3.42 O HETATM 652 CE M2S A 44 -16.261 3.100 8.146 1.00 54.22 C HETATM 653 C M2S A 44 -14.419 2.029 3.109 1.00 74.42 C HETATM 654 O M2S A 44 -13.236 2.046 2.741 1.00 11.42 O HETATM 0 HG23 M2S A 44 -12.920 1.903 5.543 1.00 44.25 H new HETATM 0 HG22 M2S A 44 -14.244 3.089 5.473 1.00 44.25 H new HETATM 0 HG21 M2S A 44 -13.904 2.224 6.991 1.00 44.25 H new HETATM 0 HG13 M2S A 44 -15.106 -1.067 6.040 1.00 22.34 H new HETATM 0 HG12 M2S A 44 -13.421 -0.516 5.893 1.00 22.34 H new HETATM 0 HG11 M2S A 44 -14.391 -0.045 7.309 1.00 22.34 H new HETATM 0 HG3 M2S A 44 -16.596 2.325 5.528 1.00 72.40 H new HETATM 0 HG2 M2S A 44 -17.000 0.620 5.493 1.00 72.40 H new HETATM 0 HE3 M2S A 44 -15.304 3.072 8.667 1.00 54.22 H new HETATM 0 HE2 M2S A 44 -16.161 3.690 7.235 1.00 54.22 H new HETATM 0 HE1 M2S A 44 -17.012 3.554 8.792 1.00 54.22 H new HETATM 0 HA M2S A 44 -16.045 0.785 3.701 1.00 33.13 H new HETATM 668 N DSG A 45 -15.236 3.064 2.922 1.00 1.02 N HETATM 669 CA DSG A 45 -14.858 4.284 2.221 1.00 1.24 C HETATM 670 C DSG A 45 -15.642 4.457 0.921 1.00 33.01 C HETATM 671 O DSG A 45 -16.855 4.669 0.978 1.00 71.45 O HETATM 672 CB DSG A 45 -15.117 5.449 3.180 1.00 43.45 C HETATM 673 CG DSG A 45 -14.588 6.749 2.617 1.00 21.14 C HETATM 674 OD1 DSG A 45 -13.493 7.169 2.970 1.00 33.20 O HETATM 675 ND2 DSG A 45 -15.379 7.471 1.851 1.00 22.05 N HETATM 0 HD22 DSG A 45 -15.045 8.352 1.459 1.00 22.05 H new HETATM 0 HD21 DSG A 45 -16.326 7.150 1.649 1.00 22.05 H new HETATM 0 HB3 DSG A 45 -16.187 5.539 3.366 1.00 43.45 H new HETATM 0 HB2 DSG A 45 -14.642 5.246 4.140 1.00 43.45 H new HETATM 0 HA DSG A 45 -13.807 4.243 1.935 1.00 1.24 H new ATOM 682 N GLN A 46 -14.976 4.414 -0.237 1.00 31.42 N ATOM 683 CA GLN A 46 -15.610 4.575 -1.543 1.00 35.04 C ATOM 684 C GLN A 46 -15.560 3.236 -2.277 1.00 51.24 C ATOM 685 O GLN A 46 -14.484 2.793 -2.684 1.00 11.43 O ATOM 686 CB GLN A 46 -14.909 5.709 -2.314 1.00 4.03 C ATOM 687 CG GLN A 46 -15.695 6.269 -3.508 1.00 2.22 C ATOM 688 CD GLN A 46 -16.050 5.239 -4.574 1.00 13.14 C ATOM 689 OE1 GLN A 46 -17.194 4.802 -4.643 1.00 31.52 O ATOM 690 NE2 GLN A 46 -15.124 4.855 -5.439 1.00 62.24 N ATOM 0 H GLN A 46 -13.968 4.264 -0.291 1.00 31.42 H new ATOM 0 HA GLN A 46 -16.658 4.859 -1.444 1.00 35.04 H new ATOM 0 HB2 GLN A 46 -14.702 6.524 -1.621 1.00 4.03 H new ATOM 0 HB3 GLN A 46 -13.947 5.343 -2.672 1.00 4.03 H new ATOM 0 HG2 GLN A 46 -16.615 6.723 -3.140 1.00 2.22 H new ATOM 0 HG3 GLN A 46 -15.110 7.064 -3.970 1.00 2.22 H new ATOM 0 HE21 GLN A 46 -14.176 5.226 -5.370 1.00 62.24 H new ATOM 0 HE22 GLN A 46 -15.358 4.188 -6.174 1.00 62.24 H new HETATM 699 N 2TL A 47 -16.717 2.622 -2.506 1.00 52.51 N HETATM 700 CA 2TL A 47 -16.821 1.348 -3.196 1.00 33.52 C HETATM 701 CB 2TL A 47 -17.270 1.592 -4.645 1.00 70.25 C HETATM 702 OG1 2TL A 47 -18.439 2.389 -4.724 1.00 72.41 O HETATM 703 CG2 2TL A 47 -17.488 0.299 -5.421 1.00 43.21 C HETATM 704 C 2TL A 47 -17.721 0.452 -2.348 1.00 55.44 C HETATM 705 O 2TL A 47 -18.802 0.884 -1.935 1.00 22.14 O HETATM 0 HG23 2TL A 47 -16.558 -0.268 -5.452 1.00 43.21 H new HETATM 0 HG22 2TL A 47 -18.259 -0.295 -4.929 1.00 43.21 H new HETATM 0 HG21 2TL A 47 -17.804 0.534 -6.437 1.00 43.21 H new HETATM 0 HG1 2TL A 47 -18.191 3.337 -4.707 1.00 72.41 H new HETATM 0 HB 2TL A 47 -16.445 2.135 -5.106 1.00 70.25 H new HETATM 0 HA 2TL A 47 -15.872 0.822 -3.298 1.00 33.52 H new ATOM 713 N THR A 48 -17.315 -0.798 -2.124 1.00 52.02 N ATOM 714 CA THR A 48 -18.080 -1.733 -1.307 1.00 1.21 C ATOM 715 C THR A 48 -17.373 -1.844 0.051 1.00 15.25 C ATOM 716 O THR A 48 -16.845 -2.915 0.365 1.00 11.02 O ATOM 717 CB THR A 48 -18.307 -3.066 -2.052 1.00 2.43 C ATOM 718 OG1 THR A 48 -17.159 -3.515 -2.746 1.00 70.52 O ATOM 719 CG2 THR A 48 -19.435 -2.959 -3.077 1.00 11.04 C ATOM 720 OXT THR A 48 -17.318 -0.848 0.768 1.00 10.45 O ATOM 0 H THR A 48 -16.451 -1.187 -2.502 1.00 52.02 H new ATOM 0 HA THR A 48 -19.092 -1.377 -1.116 1.00 1.21 H new ATOM 0 HB THR A 48 -18.562 -3.778 -1.267 1.00 2.43 H new ATOM 0 HG1 THR A 48 -17.360 -4.362 -3.197 1.00 70.52 H new ATOM 0 HG21 THR A 48 -19.563 -3.918 -3.579 1.00 11.04 H new ATOM 0 HG22 THR A 48 -20.362 -2.688 -2.571 1.00 11.04 H new ATOM 0 HG23 THR A 48 -19.187 -2.194 -3.813 1.00 11.04 H new TER 728 THR A 48