USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, 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 8 TBG H : 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 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 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 Set 1.1: A 46 GLN : amide:sc= 0.274 K(o=1.4,f=0.21) USER MOD Set 1.2: A 47 2TL OG1 : rot 79:sc= 1.17 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HVA OG3 : rot -107:sc= 0.823 USER MOD Single : A 23 DHV OG3 : rot 180:sc= 0 USER MOD Single : A 29 HTN OG : rot -170:sc= 0.0668 USER MOD Single : A 31 DHV OG3 : rot -67:sc= 1.22 USER MOD Single : A 37 HTN OG : rot 54:sc= 0.285 USER MOD Single : A 41 DSN OG : rot 180:sc= -0.238 USER MOD Single : A 44 M2S CE :methyl 172:sc= -1.51 (180deg=-1.65) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 16.848 3.845 4.660 1.00 34.15 C HETATM 2 O1 MHE A 0 16.151 3.976 5.675 1.00 62.21 O HETATM 3 C2 MHE A 0 17.273 4.957 3.875 1.00 73.43 C HETATM 4 O2 MHE A 0 16.471 5.628 3.223 1.00 64.45 O HETATM 5 C3 MHE A 0 18.643 5.524 4.237 1.00 23.12 C HETATM 6 C4 MHE A 0 18.629 6.240 5.596 1.00 20.44 C HETATM 7 C5 MHE A 0 19.922 7.002 5.954 1.00 34.11 C HETATM 8 C6 MHE A 0 19.837 7.421 7.427 1.00 14.44 C HETATM 9 C7 MHE A 0 20.067 8.270 5.108 1.00 33.24 C HETATM 10 C8 MHE A 0 21.169 6.136 5.761 1.00 60.13 C HETATM 0 H8B MHE A 0 21.104 5.256 6.402 1.00 60.13 H new HETATM 0 H8A MHE A 0 21.236 5.822 4.719 1.00 60.13 H new HETATM 0 H8 MHE A 0 22.056 6.712 6.024 1.00 60.13 H new HETATM 0 H7B MHE A 0 20.102 8.001 4.052 1.00 33.24 H new HETATM 0 H7A MHE A 0 19.215 8.926 5.287 1.00 33.24 H new HETATM 0 H7 MHE A 0 20.987 8.787 5.382 1.00 33.24 H new HETATM 0 H6B MHE A 0 18.970 8.065 7.573 1.00 14.44 H new HETATM 0 H6A MHE A 0 19.739 6.534 8.053 1.00 14.44 H new HETATM 0 H6 MHE A 0 20.742 7.962 7.704 1.00 14.44 H new HETATM 0 H4A MHE A 0 17.797 6.944 5.609 1.00 20.44 H new HETATM 0 H4 MHE A 0 18.434 5.502 6.375 1.00 20.44 H new HETATM 0 H3A MHE A 0 19.375 4.717 4.260 1.00 23.12 H new HETATM 0 H3 MHE A 0 18.963 6.222 3.463 1.00 23.12 H new ATOM 24 N GLY A 1 17.264 2.648 4.203 1.00 24.11 N ATOM 25 CA GLY A 1 18.067 2.302 3.023 1.00 73.21 C ATOM 26 C GLY A 1 17.393 2.666 1.699 1.00 1.32 C ATOM 27 O GLY A 1 16.231 3.061 1.708 1.00 2.03 O ATOM 0 H3 GLY A 1 17.778 2.375 5.065 1.00 24.11 H new ATOM 0 HA2 GLY A 1 19.028 2.812 3.085 1.00 73.21 H new ATOM 0 HA3 GLY A 1 18.273 1.232 3.035 1.00 73.21 H new HETATM 31 N I2M A 2 18.091 2.491 0.577 1.00 22.31 N HETATM 32 CA I2M A 2 17.597 2.814 -0.758 1.00 1.24 C HETATM 33 CB I2M A 2 18.196 4.186 -1.211 1.00 74.44 C HETATM 34 CG3 I2M A 2 17.808 5.301 -0.215 1.00 70.21 C HETATM 35 CG2 I2M A 2 19.740 4.167 -1.272 1.00 64.22 C HETATM 36 CG1 I2M A 2 17.744 4.591 -2.635 1.00 10.54 C HETATM 37 CD1 I2M A 2 16.243 4.808 -2.828 1.00 71.44 C HETATM 38 C I2M A 2 17.901 1.674 -1.741 1.00 34.10 C HETATM 39 O I2M A 2 19.045 1.214 -1.836 1.00 33.14 O HETATM 0 HG33 I2M A 2 16.722 5.387 -0.170 1.00 70.21 H new HETATM 0 HG32 I2M A 2 18.194 5.056 0.774 1.00 70.21 H new HETATM 0 HG31 I2M A 2 18.233 6.249 -0.546 1.00 70.21 H new HETATM 0 HG23 I2M A 2 20.140 3.936 -0.285 1.00 64.22 H new HETATM 0 HG22 I2M A 2 20.067 3.408 -1.983 1.00 64.22 H new HETATM 0 HG21 I2M A 2 20.104 5.144 -1.592 1.00 64.22 H new HETATM 0 HG13 I2M A 2 18.262 5.510 -2.911 1.00 10.54 H new HETATM 0 HG12 I2M A 2 18.071 3.819 -3.331 1.00 10.54 H new HETATM 0 HD13 I2M A 2 15.709 3.887 -2.593 1.00 71.44 H new HETATM 0 HD12 I2M A 2 15.902 5.604 -2.166 1.00 71.44 H new HETATM 0 HD11 I2M A 2 16.046 5.088 -3.863 1.00 71.44 H new HETATM 0 HA I2M A 2 16.512 2.916 -0.740 1.00 1.24 H new ATOM 53 N GLY A 3 16.934 1.318 -2.586 1.00 22.42 N ATOM 54 CA GLY A 3 17.078 0.283 -3.599 1.00 70.33 C ATOM 55 C GLY A 3 16.319 -0.991 -3.275 1.00 71.42 C ATOM 56 O GLY A 3 15.269 -0.958 -2.632 1.00 3.13 O ATOM 0 H GLY A 3 16.011 1.752 -2.582 1.00 22.42 H new ATOM 0 HA2 GLY A 3 16.729 0.671 -4.556 1.00 70.33 H new ATOM 0 HA3 GLY A 3 18.135 0.046 -3.718 1.00 70.33 H new HETATM 60 N TBG A 4 16.795 -2.119 -3.792 1.00 35.32 N HETATM 61 CA TBG A 4 16.148 -3.399 -3.558 1.00 15.52 C HETATM 62 CB TBG A 4 16.361 -4.355 -4.769 1.00 23.13 C HETATM 63 CG1 TBG A 4 15.942 -3.655 -6.081 1.00 51.32 C HETATM 64 CG2 TBG A 4 17.814 -4.831 -4.947 1.00 4.10 C HETATM 65 CG3 TBG A 4 15.475 -5.602 -4.615 1.00 42.14 C HETATM 66 C TBG A 4 16.669 -3.908 -2.206 1.00 61.21 C HETATM 67 O TBG A 4 17.872 -3.838 -1.932 1.00 34.24 O HETATM 0 HG33 TBG A 4 15.738 -6.124 -3.695 1.00 42.14 H new HETATM 0 HG32 TBG A 4 14.428 -5.302 -4.575 1.00 42.14 H new HETATM 0 HG31 TBG A 4 15.630 -6.266 -5.466 1.00 42.14 H new HETATM 0 HG23 TBG A 4 18.463 -3.969 -5.102 1.00 4.10 H new HETATM 0 HG22 TBG A 4 18.132 -5.369 -4.054 1.00 4.10 H new HETATM 0 HG21 TBG A 4 17.877 -5.492 -5.811 1.00 4.10 H new HETATM 0 HG13 TBG A 4 14.889 -3.379 -6.026 1.00 51.32 H new HETATM 0 HG12 TBG A 4 16.545 -2.759 -6.224 1.00 51.32 H new HETATM 0 HG11 TBG A 4 16.096 -4.333 -6.920 1.00 51.32 H new HETATM 0 HA TBG A 4 15.063 -3.323 -3.489 1.00 15.52 H new HETATM 0 H TBG A 4 17.300 -1.955 -4.663 1.00 35.32 H new HETATM 79 N TDD A 5 15.767 -4.341 -1.330 1.00 72.43 N HETATM 80 CA TDD A 5 16.072 -4.871 -0.011 1.00 4.31 C HETATM 81 CB TDD A 5 16.089 -6.427 -0.081 1.00 42.13 C HETATM 82 CG1 TDD A 5 14.864 -7.035 -0.789 1.00 53.23 C HETATM 83 CG2 TDD A 5 17.351 -6.908 -0.830 1.00 53.41 C HETATM 84 CG3 TDD A 5 16.131 -7.057 1.313 1.00 14.24 C HETATM 85 C TDD A 5 15.083 -4.263 0.994 1.00 23.11 C HETATM 86 O TDD A 5 13.867 -4.423 0.857 1.00 23.31 O HETATM 0 HG33 TDD A 5 17.030 -6.728 1.834 1.00 14.24 H new HETATM 0 HG32 TDD A 5 15.251 -6.749 1.878 1.00 14.24 H new HETATM 0 HG31 TDD A 5 16.142 -8.143 1.221 1.00 14.24 H new HETATM 0 HG23 TDD A 5 17.350 -6.504 -1.842 1.00 53.41 H new HETATM 0 HG22 TDD A 5 18.241 -6.563 -0.303 1.00 53.41 H new HETATM 0 HG21 TDD A 5 17.355 -7.997 -0.874 1.00 53.41 H new HETATM 0 HG13 TDD A 5 13.957 -6.747 -0.258 1.00 53.23 H new HETATM 0 HG12 TDD A 5 14.817 -6.668 -1.814 1.00 53.23 H new HETATM 0 HG11 TDD A 5 14.950 -8.122 -0.797 1.00 53.23 H new HETATM 0 HA TDD A 5 17.065 -4.590 0.340 1.00 4.31 H new HETATM 98 N TBG A 6 15.602 -3.567 2.011 1.00 10.51 N HETATM 99 CA TBG A 6 14.795 -2.938 3.052 1.00 73.04 C HETATM 100 CB TBG A 6 14.896 -3.739 4.379 1.00 43.20 C HETATM 101 CG1 TBG A 6 14.558 -5.228 4.166 1.00 25.12 C HETATM 102 CG2 TBG A 6 16.308 -3.714 4.992 1.00 72.12 C HETATM 103 CG3 TBG A 6 13.885 -3.167 5.385 1.00 23.21 C HETATM 104 C TBG A 6 15.167 -1.452 3.150 1.00 55.44 C HETATM 105 O TBG A 6 16.350 -1.112 3.278 1.00 53.23 O HETATM 0 HG33 TBG A 6 14.111 -2.117 5.571 1.00 23.21 H new HETATM 0 HG32 TBG A 6 12.878 -3.255 4.978 1.00 23.21 H new HETATM 0 HG31 TBG A 6 13.948 -3.723 6.320 1.00 23.21 H new HETATM 0 HG23 TBG A 6 17.018 -4.149 4.289 1.00 72.12 H new HETATM 0 HG22 TBG A 6 16.594 -2.684 5.205 1.00 72.12 H new HETATM 0 HG21 TBG A 6 16.313 -4.291 5.917 1.00 72.12 H new HETATM 0 HG13 TBG A 6 13.541 -5.319 3.784 1.00 25.12 H new HETATM 0 HG12 TBG A 6 15.255 -5.660 3.448 1.00 25.12 H new HETATM 0 HG11 TBG A 6 14.639 -5.759 5.115 1.00 25.12 H new HETATM 0 HA TBG A 6 13.735 -2.964 2.799 1.00 73.04 H new HETATM 117 N DAL A 7 14.164 -0.573 3.151 1.00 23.40 N HETATM 118 CA DAL A 7 14.299 0.873 3.223 1.00 43.14 C HETATM 119 CB DAL A 7 14.162 1.332 4.679 1.00 42.21 C HETATM 120 C DAL A 7 13.214 1.451 2.314 1.00 14.51 C HETATM 121 O DAL A 7 12.036 1.383 2.672 1.00 60.22 O HETATM 0 HB3 DAL A 7 13.184 1.041 5.062 1.00 42.21 H new HETATM 0 HB2 DAL A 7 14.941 0.866 5.282 1.00 42.21 H new HETATM 0 HB1 DAL A 7 14.264 2.416 4.730 1.00 42.21 H new HETATM 0 HA DAL A 7 15.276 1.220 2.888 1.00 43.14 H new HETATM 127 N TBG A 8 13.588 2.017 1.167 1.00 12.32 N HETATM 128 CA TBG A 8 12.684 2.577 0.171 1.00 61.23 C HETATM 129 CB TBG A 8 12.600 4.130 0.205 1.00 52.20 C HETATM 130 CG1 TBG A 8 11.366 4.600 -0.592 1.00 45.05 C HETATM 131 CG2 TBG A 8 12.485 4.649 1.647 1.00 72.41 C HETATM 132 CG3 TBG A 8 13.819 4.831 -0.396 1.00 42.00 C HETATM 133 C TBG A 8 13.166 1.963 -1.148 1.00 3.43 C HETATM 134 O TBG A 8 14.368 1.970 -1.425 1.00 53.23 O HETATM 0 HG33 TBG A 8 14.713 4.545 0.158 1.00 42.00 H new HETATM 0 HG32 TBG A 8 13.930 4.538 -1.440 1.00 42.00 H new HETATM 0 HG31 TBG A 8 13.684 5.911 -0.335 1.00 42.00 H new HETATM 0 HG23 TBG A 8 11.586 4.242 2.109 1.00 72.41 H new HETATM 0 HG22 TBG A 8 13.360 4.336 2.217 1.00 72.41 H new HETATM 0 HG21 TBG A 8 12.428 5.737 1.638 1.00 72.41 H new HETATM 0 HG13 TBG A 8 11.451 4.265 -1.626 1.00 45.05 H new HETATM 0 HG12 TBG A 8 10.464 4.179 -0.148 1.00 45.05 H new HETATM 0 HG11 TBG A 8 11.309 5.688 -0.567 1.00 45.05 H new HETATM 0 HA TBG A 8 11.640 2.324 0.355 1.00 61.23 H new HETATM 146 N TDD A 9 12.260 1.475 -1.989 1.00 62.33 N HETATM 147 CA TDD A 9 12.604 0.852 -3.261 1.00 0.11 C HETATM 148 CB TDD A 9 12.508 1.836 -4.462 1.00 60.43 C HETATM 149 CG1 TDD A 9 11.144 2.540 -4.583 1.00 62.40 C HETATM 150 CG2 TDD A 9 13.574 2.942 -4.352 1.00 22.22 C HETATM 151 CG3 TDD A 9 12.819 1.068 -5.760 1.00 2.23 C HETATM 152 C TDD A 9 11.753 -0.412 -3.384 1.00 52.53 C HETATM 153 O TDD A 9 10.528 -0.311 -3.384 1.00 21.42 O HETATM 0 HG33 TDD A 9 13.825 0.651 -5.704 1.00 2.23 H new HETATM 0 HG32 TDD A 9 12.098 0.260 -5.886 1.00 2.23 H new HETATM 0 HG31 TDD A 9 12.755 1.748 -6.609 1.00 2.23 H new HETATM 0 HG23 TDD A 9 13.424 3.501 -3.428 1.00 22.22 H new HETATM 0 HG22 TDD A 9 14.567 2.491 -4.347 1.00 22.22 H new HETATM 0 HG21 TDD A 9 13.487 3.617 -5.203 1.00 22.22 H new HETATM 0 HG13 TDD A 9 10.360 1.794 -4.713 1.00 62.40 H new HETATM 0 HG12 TDD A 9 10.950 3.116 -3.678 1.00 62.40 H new HETATM 0 HG11 TDD A 9 11.155 3.209 -5.443 1.00 62.40 H new HETATM 0 HA TDD A 9 13.655 0.565 -3.286 1.00 0.11 H new ATOM 165 N ALA A 10 12.366 -1.597 -3.445 1.00 22.24 N ATOM 166 CA ALA A 10 11.615 -2.842 -3.582 1.00 3.11 C ATOM 167 C ALA A 10 11.984 -3.859 -2.517 1.00 21.44 C ATOM 168 O ALA A 10 13.140 -4.266 -2.409 1.00 22.15 O ATOM 169 CB ALA A 10 11.802 -3.436 -4.975 1.00 62.43 C ATOM 0 H ALA A 10 13.378 -1.718 -3.402 1.00 22.24 H new ATOM 0 HA ALA A 10 10.563 -2.595 -3.441 1.00 3.11 H new ATOM 0 HB1 ALA A 10 11.234 -4.363 -5.055 1.00 62.43 H new ATOM 0 HB2 ALA A 10 11.447 -2.727 -5.723 1.00 62.43 H new ATOM 0 HB3 ALA A 10 12.859 -3.643 -5.143 1.00 62.43 H new ATOM 175 N GLY A 11 10.966 -4.376 -1.839 1.00 60.40 N ATOM 176 CA GLY A 11 11.098 -5.368 -0.789 1.00 1.31 C ATOM 177 C GLY A 11 10.253 -4.958 0.399 1.00 54.41 C ATOM 178 O GLY A 11 9.035 -5.141 0.368 1.00 31.41 O ATOM 0 H GLY A 11 9.998 -4.105 -2.013 1.00 60.40 H new ATOM 0 HA2 GLY A 11 10.782 -6.345 -1.155 1.00 1.31 H new ATOM 0 HA3 GLY A 11 12.142 -5.462 -0.491 1.00 1.31 H new ATOM 182 N ALA A 12 10.874 -4.346 1.409 1.00 22.44 N ATOM 183 CA ALA A 12 10.179 -3.927 2.619 1.00 70.44 C ATOM 184 C ALA A 12 10.515 -2.502 3.041 1.00 12.10 C ATOM 185 O ALA A 12 11.572 -1.963 2.702 1.00 62.03 O ATOM 186 CB ALA A 12 10.489 -4.914 3.746 1.00 43.52 C ATOM 0 H ALA A 12 11.871 -4.129 1.408 1.00 22.44 H new ATOM 0 HA ALA A 12 9.111 -3.930 2.402 1.00 70.44 H new ATOM 0 HB1 ALA A 12 9.971 -4.604 4.654 1.00 43.52 H new ATOM 0 HB2 ALA A 12 10.154 -5.911 3.459 1.00 43.52 H new ATOM 0 HB3 ALA A 12 11.563 -4.931 3.929 1.00 43.52 H new HETATM 192 N TDD A 13 9.642 -1.941 3.869 1.00 52.33 N HETATM 193 CA TDD A 13 9.721 -0.606 4.440 1.00 60.13 C HETATM 194 CB TDD A 13 9.491 -0.673 5.982 1.00 22.24 C HETATM 195 CG1 TDD A 13 9.130 0.684 6.606 1.00 21.34 C HETATM 196 CG2 TDD A 13 8.407 -1.680 6.424 1.00 74.00 C HETATM 197 CG3 TDD A 13 10.822 -1.126 6.620 1.00 35.22 C HETATM 198 C TDD A 13 8.776 0.266 3.610 1.00 43.34 C HETATM 199 O TDD A 13 7.606 0.451 3.935 1.00 22.15 O HETATM 0 HG33 TDD A 13 11.098 -2.106 6.230 1.00 35.22 H new HETATM 0 HG32 TDD A 13 11.604 -0.406 6.379 1.00 35.22 H new HETATM 0 HG31 TDD A 13 10.705 -1.186 7.702 1.00 35.22 H new HETATM 0 HG23 TDD A 13 7.453 -1.409 5.973 1.00 74.00 H new HETATM 0 HG22 TDD A 13 8.689 -2.682 6.102 1.00 74.00 H new HETATM 0 HG21 TDD A 13 8.314 -1.661 7.510 1.00 74.00 H new HETATM 0 HG13 TDD A 13 9.938 1.393 6.427 1.00 21.34 H new HETATM 0 HG12 TDD A 13 8.211 1.059 6.155 1.00 21.34 H new HETATM 0 HG11 TDD A 13 8.984 0.564 7.679 1.00 21.34 H new HETATM 0 HA TDD A 13 10.703 -0.137 4.376 1.00 60.13 H new ATOM 211 N ALA A 14 9.280 0.733 2.469 1.00 64.14 N ATOM 212 CA ALA A 14 8.529 1.567 1.559 1.00 43.32 C ATOM 213 C ALA A 14 8.887 1.284 0.102 1.00 55.24 C ATOM 214 O ALA A 14 9.950 0.731 -0.204 1.00 64.52 O ATOM 215 CB ALA A 14 8.743 3.043 1.908 1.00 64.41 C ATOM 0 H ALA A 14 10.231 0.536 2.156 1.00 64.14 H new ATOM 0 HA ALA A 14 7.471 1.329 1.673 1.00 43.32 H new ATOM 0 HB1 ALA A 14 8.174 3.666 1.218 1.00 64.41 H new ATOM 0 HB2 ALA A 14 8.405 3.229 2.928 1.00 64.41 H new ATOM 0 HB3 ALA A 14 9.802 3.286 1.827 1.00 64.41 H new HETATM 221 N MND A 15 7.993 1.698 -0.795 1.00 3.44 N HETATM 222 CA MND A 15 8.108 1.573 -2.241 1.00 31.24 C HETATM 223 CB MND A 15 7.972 2.942 -2.938 1.00 3.10 C HETATM 224 CG MND A 15 6.828 3.860 -2.488 1.00 5.20 C HETATM 225 OD1 MND A 15 6.326 3.778 -1.367 1.00 33.13 O HETATM 226 ND2 MND A 15 6.780 5.053 -3.095 1.00 13.44 N HETATM 227 CE2 MND A 15 5.677 5.991 -2.929 1.00 21.12 C HETATM 228 C MND A 15 7.143 0.520 -2.784 1.00 51.40 C HETATM 229 O MND A 15 5.923 0.682 -2.687 1.00 64.12 O HETATM 0 HE23 MND A 15 4.750 5.525 -3.264 1.00 21.12 H new HETATM 0 HE22 MND A 15 5.587 6.264 -1.878 1.00 21.12 H new HETATM 0 HE21 MND A 15 5.868 6.886 -3.521 1.00 21.12 H new HETATM 0 HD2 MND A 15 7.554 5.318 -3.704 1.00 13.44 H new HETATM 0 HB3 MND A 15 8.909 3.482 -2.802 1.00 3.10 H new HETATM 0 HB2 MND A 15 7.859 2.764 -4.007 1.00 3.10 H new HETATM 0 HA MND A 15 9.111 1.216 -2.474 1.00 31.24 H new HETATM 238 N HVA A 16 7.677 -0.646 -3.154 1.00 23.42 N HETATM 239 CA HVA A 16 6.919 -1.762 -3.708 1.00 24.53 C HETATM 240 CB HVA A 16 7.160 -1.838 -5.246 1.00 41.22 C HETATM 241 CG1 HVA A 16 8.606 -2.135 -5.664 1.00 35.14 C HETATM 242 CG2 HVA A 16 6.279 -2.918 -5.887 1.00 52.04 C HETATM 243 OG3 HVA A 16 6.898 -0.573 -5.840 1.00 12.24 O HETATM 244 C HVA A 16 7.211 -3.065 -2.937 1.00 72.21 C HETATM 245 O HVA A 16 8.365 -3.496 -2.845 1.00 64.12 O HETATM 0 HOG3 HVA A 16 6.059 -0.616 -6.345 1.00 12.24 H new HETATM 0 HG23 HVA A 16 6.514 -3.887 -5.448 1.00 52.04 H new HETATM 0 HG22 HVA A 16 5.229 -2.684 -5.709 1.00 52.04 H new HETATM 0 HG21 HVA A 16 6.466 -2.951 -6.960 1.00 52.04 H new HETATM 0 HG13 HVA A 16 9.263 -1.352 -5.285 1.00 35.14 H new HETATM 0 HG12 HVA A 16 8.913 -3.097 -5.253 1.00 35.14 H new HETATM 0 HG11 HVA A 16 8.671 -2.168 -6.752 1.00 35.14 H new HETATM 0 HA HVA A 16 5.849 -1.603 -3.576 1.00 24.53 H new ATOM 255 N GLY A 17 6.180 -3.733 -2.411 1.00 32.44 N ATOM 256 CA GLY A 17 6.299 -4.993 -1.679 1.00 64.25 C ATOM 257 C GLY A 17 5.472 -4.988 -0.404 1.00 54.25 C ATOM 258 O GLY A 17 4.297 -5.360 -0.440 1.00 62.24 O ATOM 0 H GLY A 17 5.218 -3.403 -2.485 1.00 32.44 H new ATOM 0 HA2 GLY A 17 5.977 -5.816 -2.317 1.00 64.25 H new ATOM 0 HA3 GLY A 17 7.345 -5.172 -1.432 1.00 64.25 H new ATOM 262 N ALA A 18 6.092 -4.652 0.728 1.00 33.42 N ATOM 263 CA ALA A 18 5.397 -4.602 2.005 1.00 75.20 C ATOM 264 C ALA A 18 5.830 -3.393 2.819 1.00 3.10 C ATOM 265 O ALA A 18 6.988 -3.269 3.234 1.00 12.41 O ATOM 266 CB ALA A 18 5.591 -5.888 2.797 1.00 63.31 C ATOM 0 H ALA A 18 7.081 -4.410 0.781 1.00 33.42 H new ATOM 0 HA ALA A 18 4.333 -4.502 1.793 1.00 75.20 H new ATOM 0 HB1 ALA A 18 5.058 -5.815 3.745 1.00 63.31 H new ATOM 0 HB2 ALA A 18 5.201 -6.730 2.225 1.00 63.31 H new ATOM 0 HB3 ALA A 18 6.653 -6.041 2.989 1.00 63.31 H new ATOM 272 N GLY A 19 4.836 -2.622 3.223 1.00 74.23 N ATOM 273 CA GLY A 19 4.939 -1.415 4.008 1.00 53.23 C ATOM 274 C GLY A 19 4.164 -0.284 3.338 1.00 62.30 C ATOM 275 O GLY A 19 3.092 -0.509 2.763 1.00 52.51 O ATOM 0 H GLY A 19 3.868 -2.844 2.992 1.00 74.23 H new ATOM 0 HA2 GLY A 19 4.548 -1.590 5.010 1.00 53.23 H new ATOM 0 HA3 GLY A 19 5.986 -1.133 4.119 1.00 53.23 H new HETATM 279 N TBG A 20 4.680 0.940 3.386 1.00 75.11 N HETATM 280 CA TBG A 20 3.984 2.073 2.786 1.00 11.12 C HETATM 281 CB TBG A 20 4.240 3.377 3.590 1.00 21.44 C HETATM 282 CG1 TBG A 20 3.263 4.466 3.123 1.00 0.34 C HETATM 283 CG2 TBG A 20 3.951 3.156 5.091 1.00 35.30 C HETATM 284 CG3 TBG A 20 5.684 3.887 3.471 1.00 64.41 C HETATM 285 C TBG A 20 4.326 2.112 1.285 1.00 65.11 C HETATM 286 O TBG A 20 5.482 1.961 0.885 1.00 13.13 O HETATM 0 HG33 TBG A 20 6.370 3.128 3.847 1.00 64.41 H new HETATM 0 HG32 TBG A 20 5.911 4.095 2.425 1.00 64.41 H new HETATM 0 HG31 TBG A 20 5.797 4.800 4.055 1.00 64.41 H new HETATM 0 HG23 TBG A 20 2.910 2.860 5.221 1.00 35.30 H new HETATM 0 HG22 TBG A 20 4.602 2.371 5.475 1.00 35.30 H new HETATM 0 HG21 TBG A 20 4.136 4.081 5.637 1.00 35.30 H new HETATM 0 HG13 TBG A 20 3.414 4.659 2.061 1.00 0.34 H new HETATM 0 HG12 TBG A 20 2.239 4.132 3.289 1.00 0.34 H new HETATM 0 HG11 TBG A 20 3.442 5.382 3.687 1.00 0.34 H new HETATM 0 HA TBG A 20 2.901 1.962 2.843 1.00 11.12 H new HETATM 0 H TBG A 20 5.242 1.074 4.226 1.00 75.11 H new HETATM 298 N MND A 21 3.310 2.144 0.428 1.00 21.22 N HETATM 299 CA MND A 21 3.430 2.174 -1.026 1.00 53.11 C HETATM 300 CB MND A 21 3.030 3.557 -1.537 1.00 71.21 C HETATM 301 CG MND A 21 3.148 3.648 -3.058 1.00 31.10 C HETATM 302 OD1 MND A 21 4.109 3.161 -3.650 1.00 72.33 O HETATM 303 ND2 MND A 21 2.204 4.326 -3.714 1.00 73.10 N HETATM 304 CE2 MND A 21 2.258 4.654 -5.130 1.00 21.11 C HETATM 305 C MND A 21 2.522 1.117 -1.641 1.00 3.10 C HETATM 306 O MND A 21 1.431 0.878 -1.120 1.00 21.34 O HETATM 0 HE23 MND A 21 3.140 5.262 -5.329 1.00 21.11 H new HETATM 0 HE22 MND A 21 2.311 3.735 -5.714 1.00 21.11 H new HETATM 0 HE21 MND A 21 1.363 5.210 -5.409 1.00 21.11 H new HETATM 0 HD2 MND A 21 1.388 4.636 -3.186 1.00 73.10 H new HETATM 0 HB3 MND A 21 2.005 3.774 -1.237 1.00 71.21 H new HETATM 0 HB2 MND A 21 3.664 4.314 -1.076 1.00 71.21 H new HETATM 0 HA MND A 21 4.462 1.965 -1.309 1.00 53.11 H new HETATM 315 N LMQ A 22 2.906 0.504 -2.759 1.00 3.23 N HETATM 316 CA LMQ A 22 2.074 -0.514 -3.401 1.00 54.04 C HETATM 317 CB LMQ A 22 2.046 -0.353 -4.942 1.00 0.24 C HETATM 318 CB2 LMQ A 22 1.777 1.121 -5.292 1.00 42.44 C HETATM 319 CG LMQ A 22 3.315 -0.901 -5.623 1.00 30.33 C HETATM 320 CD LMQ A 22 3.537 -0.502 -7.076 1.00 62.40 C HETATM 321 OE1 LMQ A 22 4.616 -0.033 -7.434 1.00 32.33 O HETATM 322 NE2 LMQ A 22 2.585 -0.713 -7.961 1.00 3.41 N HETATM 323 C LMQ A 22 2.503 -1.895 -2.900 1.00 24.42 C HETATM 324 O LMQ A 22 3.697 -2.204 -2.864 1.00 24.21 O HETATM 0 HE22 LMQ A 22 2.727 -0.448 -8.936 1.00 3.41 H new HETATM 0 HE21 LMQ A 22 1.706 -1.141 -7.672 1.00 3.41 H new HETATM 0 HB23 LMQ A 22 0.817 1.425 -4.875 1.00 42.44 H new HETATM 0 HB22 LMQ A 22 2.567 1.744 -4.874 1.00 42.44 H new HETATM 0 HB21 LMQ A 22 1.756 1.240 -6.375 1.00 42.44 H new HETATM 0 HG3 LMQ A 22 4.180 -0.575 -5.045 1.00 30.33 H new HETATM 0 HG2 LMQ A 22 3.287 -1.989 -5.569 1.00 30.33 H new HETATM 0 HB3 LMQ A 22 1.233 -0.961 -5.338 1.00 0.24 H new HETATM 0 HA LMQ A 22 1.030 -0.385 -3.114 1.00 54.04 H new HETATM 0 H LMQ A 22 3.382 1.206 -3.326 1.00 3.23 H new HETATM 335 N DHV A 23 1.534 -2.729 -2.539 1.00 32.23 N HETATM 336 CA DHV A 23 1.746 -4.076 -2.036 1.00 12.24 C HETATM 337 CB DHV A 23 1.564 -5.124 -3.170 1.00 11.14 C HETATM 338 CG1 DHV A 23 0.249 -4.981 -3.948 1.00 31.53 C HETATM 339 CG2 DHV A 23 2.728 -5.056 -4.173 1.00 55.34 C HETATM 340 OG3 DHV A 23 1.584 -6.433 -2.647 1.00 0.14 O HETATM 341 C DHV A 23 0.870 -4.282 -0.788 1.00 34.34 C HETATM 342 O DHV A 23 -0.366 -4.242 -0.862 1.00 62.24 O HETATM 0 HOG3 DHV A 23 1.466 -7.078 -3.375 1.00 0.14 H new HETATM 0 HG23 DHV A 23 2.767 -4.062 -4.618 1.00 55.34 H new HETATM 0 HG22 DHV A 23 3.666 -5.259 -3.656 1.00 55.34 H new HETATM 0 HG21 DHV A 23 2.577 -5.799 -4.956 1.00 55.34 H new HETATM 0 HG13 DHV A 23 -0.592 -5.098 -3.265 1.00 31.53 H new HETATM 0 HG12 DHV A 23 0.206 -3.995 -4.412 1.00 31.53 H new HETATM 0 HG11 DHV A 23 0.198 -5.748 -4.721 1.00 31.53 H new HETATM 0 HA DHV A 23 2.775 -4.223 -1.709 1.00 12.24 H new ATOM 352 N ALA A 24 1.504 -4.399 0.384 1.00 3.13 N ATOM 353 CA ALA A 24 0.820 -4.621 1.653 1.00 21.55 C ATOM 354 C ALA A 24 1.303 -3.737 2.803 1.00 71.44 C ATOM 355 O ALA A 24 2.394 -3.964 3.331 1.00 63.13 O ATOM 356 CB ALA A 24 0.997 -6.097 2.027 1.00 64.31 C ATOM 0 H ALA A 24 2.518 -4.341 0.474 1.00 3.13 H new ATOM 0 HA ALA A 24 -0.226 -4.351 1.506 1.00 21.55 H new ATOM 0 HB1 ALA A 24 0.495 -6.295 2.974 1.00 64.31 H new ATOM 0 HB2 ALA A 24 0.563 -6.724 1.248 1.00 64.31 H new ATOM 0 HB3 ALA A 24 2.059 -6.323 2.125 1.00 64.31 H new ATOM 362 N GLY A 25 0.446 -2.842 3.299 1.00 32.21 N ATOM 363 CA GLY A 25 0.756 -1.948 4.410 1.00 35.22 C ATOM 364 C GLY A 25 -0.133 -0.712 4.374 1.00 30.35 C ATOM 365 O GLY A 25 -1.152 -0.674 5.062 1.00 54.24 O ATOM 0 H GLY A 25 -0.498 -2.718 2.932 1.00 32.21 H new ATOM 0 HA2 GLY A 25 0.618 -2.473 5.355 1.00 35.22 H new ATOM 0 HA3 GLY A 25 1.803 -1.650 4.361 1.00 35.22 H new ATOM 369 N GLY A 26 0.268 0.324 3.647 1.00 5.05 N ATOM 370 CA GLY A 26 -0.484 1.566 3.503 1.00 1.15 C ATOM 371 C GLY A 26 -0.247 2.096 2.100 1.00 10.31 C ATOM 372 O GLY A 26 0.899 2.395 1.780 1.00 15.40 O ATOM 0 H GLY A 26 1.146 0.324 3.128 1.00 5.05 H new ATOM 0 HA2 GLY A 26 -1.547 1.390 3.670 1.00 1.15 H new ATOM 0 HA3 GLY A 26 -0.161 2.296 4.246 1.00 1.15 H new HETATM 376 N MND A 27 -1.261 2.180 1.243 1.00 21.02 N HETATM 377 CA MND A 27 -1.104 2.671 -0.122 1.00 52.10 C HETATM 378 CB MND A 27 -1.383 4.177 -0.220 1.00 74.30 C HETATM 379 CG MND A 27 -1.047 4.705 -1.616 1.00 11.03 C HETATM 380 OD1 MND A 27 -0.196 4.148 -2.302 1.00 52.33 O HETATM 381 ND2 MND A 27 -1.653 5.814 -2.044 1.00 44.54 N HETATM 382 CE2 MND A 27 -1.239 6.556 -3.234 1.00 22.03 C HETATM 383 C MND A 27 -2.033 1.902 -1.044 1.00 52.24 C HETATM 384 O MND A 27 -3.247 1.949 -0.833 1.00 72.30 O HETATM 0 HE23 MND A 27 -0.210 6.893 -3.113 1.00 22.03 H new HETATM 0 HE22 MND A 27 -1.308 5.909 -4.108 1.00 22.03 H new HETATM 0 HE21 MND A 27 -1.890 7.419 -3.369 1.00 22.03 H new HETATM 0 HD2 MND A 27 -2.449 6.164 -1.511 1.00 44.54 H new HETATM 0 HB3 MND A 27 -2.432 4.372 0.004 1.00 74.30 H new HETATM 0 HB2 MND A 27 -0.793 4.709 0.526 1.00 74.30 H new HETATM 0 HA MND A 27 -0.069 2.512 -0.425 1.00 52.10 H new ATOM 393 N ILE A 28 -1.493 1.131 -1.994 1.00 11.55 N ATOM 394 CA ILE A 28 -2.314 0.367 -2.937 1.00 22.42 C ATOM 395 C ILE A 28 -2.173 -1.132 -2.662 1.00 20.13 C ATOM 396 O ILE A 28 -1.044 -1.613 -2.555 1.00 11.02 O ATOM 397 CB ILE A 28 -2.028 0.765 -4.402 1.00 41.23 C ATOM 398 CG1 ILE A 28 -2.187 2.293 -4.574 1.00 54.35 C ATOM 399 CG2 ILE A 28 -2.987 0.001 -5.330 1.00 62.34 C ATOM 400 CD1 ILE A 28 -2.100 2.822 -6.007 1.00 3.31 C ATOM 0 H ILE A 28 -0.488 1.020 -2.130 1.00 11.55 H new ATOM 0 HA ILE A 28 -3.363 0.618 -2.780 1.00 22.42 H new ATOM 0 HB ILE A 28 -1.003 0.502 -4.665 1.00 41.23 H new ATOM 0 HG12 ILE A 28 -3.151 2.587 -4.158 1.00 54.35 H new ATOM 0 HG13 ILE A 28 -1.419 2.787 -3.979 1.00 54.35 H new ATOM 0 HG21 ILE A 28 -2.789 0.278 -6.365 1.00 62.34 H new ATOM 0 HG22 ILE A 28 -2.836 -1.071 -5.206 1.00 62.34 H new ATOM 0 HG23 ILE A 28 -4.017 0.254 -5.077 1.00 62.34 H new ATOM 0 HD11 ILE A 28 -2.226 3.905 -6.003 1.00 3.31 H new ATOM 0 HD12 ILE A 28 -1.127 2.571 -6.429 1.00 3.31 H new ATOM 0 HD13 ILE A 28 -2.885 2.368 -6.611 1.00 3.31 H new HETATM 412 O HTN A 29 -5.335 -3.466 -1.085 1.00 34.41 O HETATM 413 C HTN A 29 -4.112 -3.599 -1.060 1.00 45.25 C HETATM 414 CE HTN A 29 -3.665 -7.797 -4.299 1.00 4.54 C HETATM 415 N HTN A 29 -3.286 -1.869 -2.578 1.00 61.01 N HETATM 416 CA HTN A 29 -3.305 -3.314 -2.327 1.00 3.14 C HETATM 417 CB HTN A 29 -3.873 -4.070 -3.545 1.00 74.41 C HETATM 418 OG HTN A 29 -3.001 -3.937 -4.668 1.00 30.15 O HETATM 419 CG HTN A 29 -4.072 -5.579 -3.286 1.00 41.41 C HETATM 420 OD1 HTN A 29 -4.916 -6.040 -2.514 1.00 52.35 O HETATM 421 ND2 HTN A 29 -3.360 -6.384 -4.067 1.00 54.43 N HETATM 0 HD22 HTN A 29 -2.545 -5.991 -4.537 1.00 54.43 H new HETATM 0 HOG HTN A 29 -3.445 -4.284 -5.470 1.00 30.15 H new HETATM 0 HE3 HTN A 29 -3.640 -8.335 -3.351 1.00 4.54 H new HETATM 0 HE2 HTN A 29 -4.657 -7.887 -4.741 1.00 4.54 H new HETATM 0 HE1 HTN A 29 -2.926 -8.222 -4.978 1.00 4.54 H new HETATM 0 HB3 HTN A 29 -4.846 -3.619 -3.741 1.00 74.41 H new HETATM 0 HA HTN A 29 -2.286 -3.670 -2.174 1.00 3.14 H new HETATM 430 N TBG A 30 -3.447 -3.986 0.033 1.00 32.03 N HETATM 431 CA TBG A 30 -4.091 -4.304 1.310 1.00 43.51 C HETATM 432 CB TBG A 30 -3.829 -5.799 1.684 1.00 13.42 C HETATM 433 CG1 TBG A 30 -2.350 -6.123 1.949 1.00 74.14 C HETATM 434 CG2 TBG A 30 -4.653 -6.228 2.910 1.00 63.31 C HETATM 435 CG3 TBG A 30 -4.207 -6.755 0.543 1.00 53.03 C HETATM 436 C TBG A 30 -3.598 -3.289 2.353 1.00 53.51 C HETATM 437 O TBG A 30 -2.384 -3.082 2.460 1.00 25.34 O HETATM 0 HG33 TBG A 30 -5.266 -6.644 0.311 1.00 53.03 H new HETATM 0 HG32 TBG A 30 -3.615 -6.518 -0.341 1.00 53.03 H new HETATM 0 HG31 TBG A 30 -4.008 -7.782 0.848 1.00 53.03 H new HETATM 0 HG23 TBG A 30 -4.384 -5.607 3.765 1.00 63.31 H new HETATM 0 HG22 TBG A 30 -5.715 -6.108 2.695 1.00 63.31 H new HETATM 0 HG21 TBG A 30 -4.445 -7.273 3.141 1.00 63.31 H new HETATM 0 HG13 TBG A 30 -1.764 -5.906 1.056 1.00 74.14 H new HETATM 0 HG12 TBG A 30 -1.987 -5.515 2.777 1.00 74.14 H new HETATM 0 HG11 TBG A 30 -2.248 -7.178 2.202 1.00 74.14 H new HETATM 0 HA TBG A 30 -5.176 -4.212 1.256 1.00 43.51 H new HETATM 449 N DHV A 31 -4.486 -2.770 3.214 1.00 40.52 N HETATM 450 CA DHV A 31 -4.083 -1.803 4.241 1.00 34.30 C HETATM 451 CB DHV A 31 -3.742 -2.498 5.601 1.00 32.15 C HETATM 452 CG1 DHV A 31 -4.919 -3.154 6.337 1.00 22.14 C HETATM 453 CG2 DHV A 31 -2.664 -3.589 5.483 1.00 74.33 C HETATM 454 OG3 DHV A 31 -3.185 -1.548 6.474 1.00 53.34 O HETATM 455 C DHV A 31 -5.097 -0.646 4.291 1.00 34.01 C HETATM 456 O DHV A 31 -6.194 -0.788 4.841 1.00 70.21 O HETATM 0 HOG3 DHV A 31 -2.315 -1.257 6.129 1.00 53.34 H new HETATM 0 HG23 DHV A 31 -3.005 -4.365 4.798 1.00 74.33 H new HETATM 0 HG22 DHV A 31 -1.742 -3.150 5.103 1.00 74.33 H new HETATM 0 HG21 DHV A 31 -2.480 -4.026 6.464 1.00 74.33 H new HETATM 0 HG13 DHV A 31 -5.672 -2.399 6.564 1.00 22.14 H new HETATM 0 HG12 DHV A 31 -5.358 -3.926 5.705 1.00 22.14 H new HETATM 0 HG11 DHV A 31 -4.563 -3.603 7.265 1.00 22.14 H new HETATM 0 HA DHV A 31 -3.135 -1.337 3.974 1.00 34.30 H new ATOM 466 N GLY A 32 -4.670 0.545 3.872 1.00 5.35 N ATOM 467 CA GLY A 32 -5.454 1.772 3.811 1.00 43.34 C ATOM 468 C GLY A 32 -4.970 2.562 2.598 1.00 43.23 C ATOM 469 O GLY A 32 -3.755 2.701 2.429 1.00 42.03 O ATOM 0 H GLY A 32 -3.713 0.684 3.548 1.00 5.35 H new ATOM 0 HA2 GLY A 32 -6.516 1.545 3.722 1.00 43.34 H new ATOM 0 HA3 GLY A 32 -5.328 2.354 4.724 1.00 43.34 H new HETATM 473 N MND A 33 -5.870 3.145 1.809 1.00 40.40 N HETATM 474 CA MND A 33 -5.569 3.919 0.607 1.00 35.21 C HETATM 475 CB MND A 33 -5.683 5.429 0.847 1.00 61.11 C HETATM 476 CG MND A 33 -5.277 6.201 -0.413 1.00 70.54 C HETATM 477 OD1 MND A 33 -4.092 6.440 -0.653 1.00 14.41 O HETATM 478 ND2 MND A 33 -6.229 6.520 -1.295 1.00 50.32 N HETATM 479 CE2 MND A 33 -6.005 7.319 -2.497 1.00 64.50 C HETATM 480 C MND A 33 -6.522 3.447 -0.484 1.00 1.22 C HETATM 481 O MND A 33 -7.705 3.794 -0.471 1.00 62.52 O HETATM 0 HE23 MND A 33 -5.629 8.303 -2.215 1.00 64.50 H new HETATM 0 HE22 MND A 33 -5.275 6.821 -3.134 1.00 64.50 H new HETATM 0 HE21 MND A 33 -6.944 7.431 -3.040 1.00 64.50 H new HETATM 0 HD2 MND A 33 -7.175 6.183 -1.117 1.00 50.32 H new HETATM 0 HB3 MND A 33 -6.706 5.684 1.124 1.00 61.11 H new HETATM 0 HB2 MND A 33 -5.045 5.720 1.681 1.00 61.11 H new HETATM 0 HA MND A 33 -4.534 3.753 0.306 1.00 35.21 H new ATOM 490 N ILE A 34 -6.025 2.635 -1.414 1.00 43.12 N ATOM 491 CA ILE A 34 -6.803 2.077 -2.510 1.00 43.01 C ATOM 492 C ILE A 34 -6.579 0.572 -2.474 1.00 34.43 C ATOM 493 O ILE A 34 -5.459 0.086 -2.326 1.00 52.51 O ATOM 494 CB ILE A 34 -6.459 2.761 -3.859 1.00 34.42 C ATOM 495 CG1 ILE A 34 -7.106 4.173 -3.916 1.00 51.31 C ATOM 496 CG2 ILE A 34 -6.817 1.893 -5.081 1.00 31.42 C ATOM 497 CD1 ILE A 34 -7.973 4.538 -5.131 1.00 72.23 C ATOM 0 H ILE A 34 -5.048 2.342 -1.424 1.00 43.12 H new ATOM 0 HA ILE A 34 -7.870 2.271 -2.400 1.00 43.01 H new ATOM 0 HB ILE A 34 -5.377 2.880 -3.909 1.00 34.42 H new ATOM 0 HG12 ILE A 34 -7.721 4.291 -3.024 1.00 51.31 H new ATOM 0 HG13 ILE A 34 -6.303 4.907 -3.850 1.00 51.31 H new ATOM 0 HG21 ILE A 34 -6.553 2.425 -5.995 1.00 31.42 H new ATOM 0 HG22 ILE A 34 -6.265 0.954 -5.035 1.00 31.42 H new ATOM 0 HG23 ILE A 34 -7.887 1.685 -5.078 1.00 31.42 H new ATOM 0 HD11 ILE A 34 -8.349 5.555 -5.017 1.00 72.23 H new ATOM 0 HD12 ILE A 34 -7.373 4.472 -6.039 1.00 72.23 H new ATOM 0 HD13 ILE A 34 -8.813 3.846 -5.200 1.00 72.23 H new HETATM 509 N MND A 35 -7.621 -0.182 -2.784 1.00 14.34 N HETATM 510 CA MND A 35 -7.590 -1.633 -2.792 1.00 63.53 C HETATM 511 CB MND A 35 -7.994 -2.141 -4.170 1.00 75.44 C HETATM 512 CG MND A 35 -8.196 -3.651 -4.179 1.00 44.12 C HETATM 513 OD1 MND A 35 -7.236 -4.418 -4.243 1.00 2.24 O HETATM 514 ND2 MND A 35 -9.444 -4.117 -4.186 1.00 11.21 N HETATM 515 CE2 MND A 35 -9.834 -5.515 -4.329 1.00 75.23 C HETATM 516 C MND A 35 -8.541 -2.070 -1.698 1.00 41.02 C HETATM 517 O MND A 35 -9.653 -1.542 -1.621 1.00 3.24 O HETATM 0 HE23 MND A 35 -9.469 -5.899 -5.281 1.00 75.23 H new HETATM 0 HE22 MND A 35 -9.404 -6.098 -3.514 1.00 75.23 H new HETATM 0 HE21 MND A 35 -10.921 -5.595 -4.298 1.00 75.23 H new HETATM 0 HD2 MND A 35 -10.195 -3.434 -4.082 1.00 11.21 H new HETATM 0 HB3 MND A 35 -8.915 -1.649 -4.483 1.00 75.44 H new HETATM 0 HB2 MND A 35 -7.226 -1.873 -4.896 1.00 75.44 H new HETATM 0 HA MND A 35 -6.598 -2.042 -2.601 1.00 63.53 H new ATOM 526 N VAL A 36 -8.141 -3.036 -0.881 1.00 22.53 N ATOM 527 CA VAL A 36 -8.951 -3.515 0.220 1.00 44.44 C ATOM 528 C VAL A 36 -8.405 -2.868 1.493 1.00 13.11 C ATOM 529 O VAL A 36 -7.190 -2.849 1.743 1.00 21.24 O ATOM 530 CB VAL A 36 -9.039 -5.049 0.224 1.00 32.43 C ATOM 531 CG1 VAL A 36 -7.689 -5.719 0.460 1.00 13.35 C ATOM 532 CG2 VAL A 36 -10.029 -5.531 1.288 1.00 64.33 C ATOM 0 H VAL A 36 -7.241 -3.508 -0.968 1.00 22.53 H new ATOM 0 HA VAL A 36 -9.996 -3.218 0.129 1.00 44.44 H new ATOM 0 HB VAL A 36 -9.386 -5.335 -0.769 1.00 32.43 H new ATOM 0 HG11 VAL A 36 -7.814 -6.802 0.452 1.00 13.35 H new ATOM 0 HG12 VAL A 36 -6.996 -5.428 -0.329 1.00 13.35 H new ATOM 0 HG13 VAL A 36 -7.292 -5.407 1.426 1.00 13.35 H new ATOM 0 HG21 VAL A 36 -10.076 -6.620 1.274 1.00 64.33 H new ATOM 0 HG22 VAL A 36 -9.699 -5.195 2.271 1.00 64.33 H new ATOM 0 HG23 VAL A 36 -11.017 -5.122 1.077 1.00 64.33 H new HETATM 542 O HTN A 37 -11.135 -0.759 4.147 1.00 63.32 O HETATM 543 C HTN A 37 -9.963 -0.524 3.838 1.00 41.23 C HETATM 544 CE HTN A 37 -8.103 -0.877 7.903 1.00 64.53 C HETATM 545 N HTN A 37 -9.314 -2.298 2.282 1.00 3.34 N HETATM 546 CA HTN A 37 -8.982 -1.646 3.533 1.00 34.11 C HETATM 547 CB HTN A 37 -8.957 -2.702 4.641 1.00 41.34 C HETATM 548 OG HTN A 37 -7.720 -3.386 4.627 1.00 32.34 O HETATM 549 CG HTN A 37 -9.168 -2.138 6.042 1.00 1.55 C HETATM 550 OD1 HTN A 37 -10.137 -2.489 6.712 1.00 12.14 O HETATM 551 ND2 HTN A 37 -8.169 -1.426 6.549 1.00 72.02 N HETATM 0 HD22 HTN A 37 -7.373 -1.245 5.937 1.00 72.02 H new HETATM 0 HOG HTN A 37 -6.987 -2.737 4.672 1.00 32.34 H new HETATM 0 HE3 HTN A 37 -8.937 -0.193 8.059 1.00 64.53 H new HETATM 0 HE2 HTN A 37 -8.159 -1.689 8.628 1.00 64.53 H new HETATM 0 HE1 HTN A 37 -7.164 -0.340 8.032 1.00 64.53 H new HETATM 0 HB3 HTN A 37 -9.792 -3.369 4.427 1.00 41.34 H new HETATM 0 HA HTN A 37 -7.997 -1.184 3.463 1.00 34.11 H new HETATM 0 H HTN A 37 -10.118 -1.982 1.740 1.00 3.34 H new ATOM 560 N ALA A 38 -9.435 0.694 3.857 1.00 75.43 N ATOM 561 CA ALA A 38 -10.161 1.914 4.111 1.00 52.43 C ATOM 562 C ALA A 38 -9.677 2.937 3.095 1.00 53.14 C ATOM 563 O ALA A 38 -8.465 3.088 2.932 1.00 14.00 O ATOM 564 CB ALA A 38 -9.895 2.399 5.533 1.00 32.44 C ATOM 0 H ALA A 38 -8.442 0.856 3.687 1.00 75.43 H new ATOM 0 HA ALA A 38 -11.236 1.758 4.016 1.00 52.43 H new ATOM 0 HB1 ALA A 38 -10.449 3.321 5.713 1.00 32.44 H new ATOM 0 HB2 ALA A 38 -10.217 1.638 6.243 1.00 32.44 H new ATOM 0 HB3 ALA A 38 -8.829 2.586 5.660 1.00 32.44 H new HETATM 570 N MND A 39 -10.603 3.659 2.466 1.00 34.11 N HETATM 571 CA MND A 39 -10.276 4.680 1.480 1.00 21.11 C HETATM 572 CB MND A 39 -10.350 6.076 2.121 1.00 15.05 C HETATM 573 CG MND A 39 -9.765 7.161 1.217 1.00 64.02 C HETATM 574 OD1 MND A 39 -9.282 6.893 0.119 1.00 14.15 O HETATM 575 ND2 MND A 39 -9.664 8.404 1.708 1.00 4.43 N HETATM 576 CE2 MND A 39 -8.971 9.492 1.013 1.00 30.23 C HETATM 577 C MND A 39 -11.168 4.531 0.249 1.00 45.03 C HETATM 578 O MND A 39 -12.287 5.054 0.227 1.00 53.31 O HETATM 0 HE23 MND A 39 -7.926 9.220 0.862 1.00 30.23 H new HETATM 0 HE22 MND A 39 -9.444 9.666 0.046 1.00 30.23 H new HETATM 0 HE21 MND A 39 -9.027 10.401 1.613 1.00 30.23 H new HETATM 0 HD2 MND A 39 -10.092 8.603 2.612 1.00 4.43 H new HETATM 0 HB3 MND A 39 -11.389 6.315 2.346 1.00 15.05 H new HETATM 0 HB2 MND A 39 -9.812 6.067 3.069 1.00 15.05 H new HETATM 0 HA MND A 39 -9.250 4.549 1.135 1.00 21.11 H new ATOM 587 N VAL A 40 -10.720 3.765 -0.750 1.00 4.21 N ATOM 588 CA VAL A 40 -11.443 3.511 -1.999 1.00 43.22 C ATOM 589 C VAL A 40 -11.169 2.071 -2.481 1.00 42.41 C ATOM 590 O VAL A 40 -10.093 1.524 -2.222 1.00 63.32 O ATOM 591 CB VAL A 40 -10.985 4.560 -3.047 1.00 63.24 C ATOM 592 CG1 VAL A 40 -11.560 4.345 -4.449 1.00 71.11 C ATOM 593 CG2 VAL A 40 -11.330 6.008 -2.689 1.00 10.42 C ATOM 0 H VAL A 40 -9.818 3.291 -0.711 1.00 4.21 H new ATOM 0 HA VAL A 40 -12.518 3.604 -1.848 1.00 43.22 H new ATOM 0 HB VAL A 40 -9.906 4.404 -3.039 1.00 63.24 H new ATOM 0 HG11 VAL A 40 -11.189 5.122 -5.118 1.00 71.11 H new ATOM 0 HG12 VAL A 40 -11.253 3.368 -4.822 1.00 71.11 H new ATOM 0 HG13 VAL A 40 -12.648 4.392 -4.407 1.00 71.11 H new ATOM 0 HG21 VAL A 40 -10.973 6.672 -3.476 1.00 10.42 H new ATOM 0 HG22 VAL A 40 -12.411 6.111 -2.590 1.00 10.42 H new ATOM 0 HG23 VAL A 40 -10.852 6.273 -1.746 1.00 10.42 H new HETATM 603 N DSN A 41 -12.127 1.443 -3.175 1.00 44.44 N HETATM 604 CA DSN A 41 -11.994 0.093 -3.730 1.00 14.52 C HETATM 605 C DSN A 41 -12.890 -0.932 -3.023 1.00 31.41 C HETATM 606 O DSN A 41 -13.993 -1.234 -3.492 1.00 41.22 O HETATM 607 CB DSN A 41 -12.258 0.126 -5.248 1.00 23.10 C HETATM 608 OG DSN A 41 -11.673 1.247 -5.878 1.00 44.11 O HETATM 0 HG DSN A 41 -11.867 1.221 -6.838 1.00 44.11 H new HETATM 0 HB3 DSN A 41 -11.867 -0.785 -5.701 1.00 23.10 H new HETATM 0 HB2 DSN A 41 -13.333 0.134 -5.426 1.00 23.10 H new HETATM 0 HA DSN A 41 -10.971 -0.239 -3.554 1.00 14.52 H new ATOM 614 N VAL A 42 -12.409 -1.518 -1.927 1.00 1.42 N ATOM 615 CA VAL A 42 -13.102 -2.525 -1.130 1.00 11.03 C ATOM 616 C VAL A 42 -12.834 -2.229 0.353 1.00 41.42 C ATOM 617 O VAL A 42 -11.745 -1.782 0.720 1.00 63.30 O ATOM 618 CB VAL A 42 -12.621 -3.943 -1.542 1.00 60.32 C ATOM 619 CG1 VAL A 42 -13.354 -5.069 -0.793 1.00 1.10 C ATOM 620 CG2 VAL A 42 -12.805 -4.222 -3.044 1.00 5.22 C ATOM 0 H VAL A 42 -11.486 -1.293 -1.556 1.00 1.42 H new ATOM 0 HA VAL A 42 -14.178 -2.491 -1.303 1.00 11.03 H new ATOM 0 HB VAL A 42 -11.563 -3.943 -1.280 1.00 60.32 H new ATOM 0 HG11 VAL A 42 -12.973 -6.035 -1.125 1.00 1.10 H new ATOM 0 HG12 VAL A 42 -13.187 -4.962 0.279 1.00 1.10 H new ATOM 0 HG13 VAL A 42 -14.422 -5.009 -1.001 1.00 1.10 H new ATOM 0 HG21 VAL A 42 -12.452 -5.227 -3.273 1.00 5.22 H new ATOM 0 HG22 VAL A 42 -13.861 -4.141 -3.303 1.00 5.22 H new ATOM 0 HG23 VAL A 42 -12.233 -3.496 -3.622 1.00 5.22 H new HETATM 630 N DSG A 43 -13.749 -2.643 1.228 1.00 45.11 N HETATM 631 CA DSG A 43 -13.668 -2.461 2.670 1.00 1.11 C HETATM 632 C DSG A 43 -14.550 -1.275 3.033 1.00 50.03 C HETATM 633 O DSG A 43 -15.752 -1.340 2.782 1.00 60.33 O HETATM 634 CB DSG A 43 -14.147 -3.729 3.384 1.00 22.21 C HETATM 635 CG DSG A 43 -14.040 -3.550 4.891 1.00 15.31 C HETATM 636 OD1 DSG A 43 -12.940 -3.484 5.427 1.00 41.04 O HETATM 637 ND2 DSG A 43 -15.151 -3.394 5.588 1.00 52.24 N HETATM 0 HD22 DSG A 43 -15.105 -3.272 6.600 1.00 52.24 H new HETATM 0 HD21 DSG A 43 -16.054 -3.395 5.115 1.00 52.24 H new HETATM 0 HB3 DSG A 43 -15.179 -3.944 3.108 1.00 22.21 H new HETATM 0 HB2 DSG A 43 -13.548 -4.583 3.068 1.00 22.21 H new HETATM 0 HA DSG A 43 -12.640 -2.273 2.980 1.00 1.11 H new HETATM 644 N M2S A 44 -14.015 -0.257 3.702 1.00 24.40 N HETATM 645 CA M2S A 44 -14.774 0.934 4.075 1.00 14.42 C HETATM 646 CB M2S A 44 -14.803 1.152 5.622 1.00 52.51 C HETATM 647 CG1 M2S A 44 -15.187 2.605 5.998 1.00 43.13 C HETATM 648 CG2 M2S A 44 -15.968 0.288 6.139 1.00 72.12 C HETATM 649 CG M2S A 44 -13.453 0.861 6.350 1.00 74.31 C HETATM 650 SD M2S A 44 -13.107 -0.767 7.115 1.00 73.40 S HETATM 651 OE M2S A 44 -14.302 -0.702 8.518 1.00 53.15 O HETATM 652 CE M2S A 44 -11.633 -0.323 8.047 1.00 23.40 C HETATM 653 C M2S A 44 -14.263 2.097 3.223 1.00 45.33 C HETATM 654 O M2S A 44 -13.105 2.115 2.799 1.00 12.42 O HETATM 0 HG23 M2S A 44 -16.898 0.615 5.674 1.00 72.12 H new HETATM 0 HG22 M2S A 44 -15.785 -0.757 5.888 1.00 72.12 H new HETATM 0 HG21 M2S A 44 -16.047 0.393 7.221 1.00 72.12 H new HETATM 0 HG13 M2S A 44 -14.459 3.296 5.571 1.00 43.13 H new HETATM 0 HG12 M2S A 44 -16.178 2.833 5.605 1.00 43.13 H new HETATM 0 HG11 M2S A 44 -15.195 2.710 7.083 1.00 43.13 H new HETATM 0 HG3 M2S A 44 -12.658 1.047 5.628 1.00 74.31 H new HETATM 0 HG2 M2S A 44 -13.350 1.608 7.137 1.00 74.31 H new HETATM 0 HE3 M2S A 44 -11.350 -1.151 8.697 1.00 23.40 H new HETATM 0 HE2 M2S A 44 -10.817 -0.108 7.357 1.00 23.40 H new HETATM 0 HE1 M2S A 44 -11.838 0.560 8.653 1.00 23.40 H new HETATM 0 HA M2S A 44 -15.835 0.827 3.849 1.00 14.42 H new HETATM 668 N DSG A 45 -15.123 3.070 2.944 1.00 34.02 N HETATM 669 CA DSG A 45 -14.786 4.233 2.148 1.00 45.44 C HETATM 670 C DSG A 45 -15.700 4.278 0.937 1.00 41.31 C HETATM 671 O DSG A 45 -16.909 4.400 1.120 1.00 11.11 O HETATM 672 CB DSG A 45 -14.972 5.501 2.983 1.00 33.21 C HETATM 673 CG DSG A 45 -14.741 6.750 2.147 1.00 0.23 C HETATM 674 OD1 DSG A 45 -13.726 7.416 2.298 1.00 32.40 O HETATM 675 ND2 DSG A 45 -15.684 7.139 1.304 1.00 11.10 N HETATM 0 HD22 DSG A 45 -15.547 7.974 0.735 1.00 11.10 H new HETATM 0 HD21 DSG A 45 -16.548 6.603 1.223 1.00 11.10 H new HETATM 0 HB3 DSG A 45 -15.979 5.520 3.400 1.00 33.21 H new HETATM 0 HB2 DSG A 45 -14.279 5.490 3.824 1.00 33.21 H new HETATM 0 HA DSG A 45 -13.747 4.172 1.825 1.00 45.44 H new ATOM 682 N GLN A 46 -15.146 4.284 -0.272 1.00 52.51 N ATOM 683 CA GLN A 46 -15.925 4.358 -1.498 1.00 22.43 C ATOM 684 C GLN A 46 -15.625 3.113 -2.327 1.00 65.41 C ATOM 685 O GLN A 46 -14.549 3.006 -2.915 1.00 55.12 O ATOM 686 CB GLN A 46 -15.599 5.694 -2.200 1.00 62.10 C ATOM 687 CG GLN A 46 -16.630 6.150 -3.240 1.00 71.21 C ATOM 688 CD GLN A 46 -16.882 5.101 -4.309 1.00 45.42 C ATOM 689 OE1 GLN A 46 -17.916 4.438 -4.305 1.00 3.52 O ATOM 690 NE2 GLN A 46 -15.919 4.837 -5.175 1.00 13.33 N ATOM 0 H GLN A 46 -14.139 4.237 -0.426 1.00 52.51 H new ATOM 0 HA GLN A 46 -17.001 4.360 -1.321 1.00 22.43 H new ATOM 0 HB2 GLN A 46 -15.502 6.471 -1.442 1.00 62.10 H new ATOM 0 HB3 GLN A 46 -14.629 5.603 -2.688 1.00 62.10 H new ATOM 0 HG2 GLN A 46 -17.568 6.385 -2.738 1.00 71.21 H new ATOM 0 HG3 GLN A 46 -16.283 7.069 -3.712 1.00 71.21 H new ATOM 0 HE21 GLN A 46 -15.064 5.393 -5.171 1.00 13.33 H new ATOM 0 HE22 GLN A 46 -16.031 4.078 -5.847 1.00 13.33 H new HETATM 699 N 2TL A 47 -16.580 2.192 -2.434 1.00 4.14 N HETATM 700 CA 2TL A 47 -16.404 0.968 -3.195 1.00 75.40 C HETATM 701 CB 2TL A 47 -16.767 1.257 -4.665 1.00 52.34 C HETATM 702 OG1 2TL A 47 -18.072 1.804 -4.788 1.00 25.45 O HETATM 703 CG2 2TL A 47 -16.654 0.054 -5.600 1.00 61.41 C HETATM 704 C 2TL A 47 -17.199 -0.156 -2.522 1.00 42.02 C HETATM 705 O 2TL A 47 -18.233 0.083 -1.897 1.00 13.21 O HETATM 0 HG23 2TL A 47 -15.628 -0.315 -5.596 1.00 61.41 H new HETATM 0 HG22 2TL A 47 -17.324 -0.735 -5.260 1.00 61.41 H new HETATM 0 HG21 2TL A 47 -16.929 0.352 -6.612 1.00 61.41 H new HETATM 0 HG1 2TL A 47 -18.049 2.759 -4.567 1.00 25.45 H new HETATM 0 HB 2TL A 47 -16.017 1.983 -4.979 1.00 52.34 H new HETATM 0 HA 2TL A 47 -15.372 0.618 -3.206 1.00 75.40 H new ATOM 713 N THR A 48 -16.785 -1.404 -2.717 1.00 20.45 N ATOM 714 CA THR A 48 -17.448 -2.559 -2.124 1.00 65.41 C ATOM 715 C THR A 48 -17.258 -2.528 -0.604 1.00 1.25 C ATOM 716 O THR A 48 -16.204 -2.069 -0.148 1.00 43.35 O ATOM 717 CB THR A 48 -16.891 -3.838 -2.766 1.00 10.44 C ATOM 718 OG1 THR A 48 -16.904 -3.696 -4.172 1.00 73.15 O ATOM 719 CG2 THR A 48 -17.687 -5.096 -2.424 1.00 1.44 C ATOM 720 OXT THR A 48 -18.163 -2.962 0.098 1.00 3.35 O ATOM 0 H THR A 48 -15.978 -1.643 -3.293 1.00 20.45 H new ATOM 0 HA THR A 48 -18.521 -2.536 -2.315 1.00 65.41 H new ATOM 0 HB THR A 48 -15.884 -3.962 -2.368 1.00 10.44 H new ATOM 0 HG1 THR A 48 -16.548 -4.510 -4.586 1.00 73.15 H new ATOM 0 HG21 THR A 48 -17.233 -5.958 -2.913 1.00 1.44 H new ATOM 0 HG22 THR A 48 -17.682 -5.247 -1.345 1.00 1.44 H new ATOM 0 HG23 THR A 48 -18.714 -4.982 -2.770 1.00 1.44 H new TER 728 THR A 48