USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 375 hydrogens (257 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY 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 4 TBG H2 : A 4 TBG N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 4 TBG H : 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 29 HTN H2 : 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= 0.899 K(o=2,f=-4!) USER MOD Set 1.2: A 47 2TL OG1 : rot -79:sc= 1.1 USER MOD Set 2.1: A 31 DHV OG3 : rot -113:sc= 2.03 USER MOD Set 2.2: A 37 HTN OG : rot 69:sc= 0.891 USER MOD Single : A 1 GLY N :NH3+ 147:sc= 0.201 (180deg=0.0427) USER MOD Single : A 16 HVA OG3 : rot 180:sc= -0.0223 USER MOD Single : A 23 DHV OG3 : rot 10:sc= 0.898 USER MOD Single : A 29 HTN OG : rot -150:sc= 0.00628 USER MOD Single : A 41 DSN OG : rot 180:sc= 0 USER MOD Single : A 44 M2S CE :methyl 160:sc= -1.1 (180deg=-2.09!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 MHE A 0 17.700 3.943 3.718 1.00 14.52 C HETATM 2 O1 MHE A 0 17.220 5.081 3.769 1.00 55.51 O HETATM 3 C2 MHE A 0 18.082 3.157 4.854 1.00 1.35 C HETATM 4 O2 MHE A 0 19.208 2.645 4.971 1.00 75.44 O HETATM 5 C3 MHE A 0 17.150 3.310 6.059 1.00 71.21 C HETATM 6 C4 MHE A 0 17.457 4.551 6.922 1.00 61.41 C HETATM 7 C5 MHE A 0 18.293 4.322 8.200 1.00 24.52 C HETATM 8 C6 MHE A 0 18.635 5.700 8.784 1.00 41.44 C HETATM 9 C7 MHE A 0 19.610 3.578 7.932 1.00 14.51 C HETATM 10 C8 MHE A 0 17.481 3.551 9.253 1.00 5.44 C HETATM 0 H8B MHE A 0 16.590 4.121 9.514 1.00 5.44 H new HETATM 0 H8A MHE A 0 17.187 2.583 8.848 1.00 5.44 H new HETATM 0 H8 MHE A 0 18.090 3.401 10.144 1.00 5.44 H new HETATM 0 H7B MHE A 0 19.394 2.601 7.499 1.00 14.51 H new HETATM 0 H7A MHE A 0 20.220 4.156 7.238 1.00 14.51 H new HETATM 0 H7 MHE A 0 20.152 3.448 8.869 1.00 14.51 H new HETATM 0 H6B MHE A 0 19.207 6.273 8.054 1.00 41.44 H new HETATM 0 H6A MHE A 0 17.714 6.233 9.023 1.00 41.44 H new HETATM 0 H6 MHE A 0 19.227 5.574 9.691 1.00 41.44 H new HETATM 0 H4A MHE A 0 17.980 5.276 6.299 1.00 61.41 H new HETATM 0 H4 MHE A 0 16.510 5.005 7.213 1.00 61.41 H new HETATM 0 H3A MHE A 0 16.120 3.368 5.706 1.00 71.21 H new HETATM 0 H3 MHE A 0 17.224 2.418 6.681 1.00 71.21 H new ATOM 24 N GLY A 1 18.365 3.439 2.677 1.00 2.31 N ATOM 25 CA GLY A 1 18.611 4.186 1.460 1.00 21.40 C ATOM 26 C GLY A 1 17.644 3.800 0.360 1.00 52.50 C ATOM 27 O GLY A 1 16.618 3.158 0.609 1.00 44.20 O ATOM 0 H3 GLY A 1 19.265 3.275 3.172 1.00 2.31 H new ATOM 0 HA2 GLY A 1 18.523 5.253 1.664 1.00 21.40 H new ATOM 0 HA3 GLY A 1 19.633 4.009 1.125 1.00 21.40 H new HETATM 31 N I2M A 2 17.898 4.377 -0.810 1.00 22.51 N HETATM 32 CA I2M A 2 17.128 4.154 -2.014 1.00 1.14 C HETATM 33 CB I2M A 2 17.160 5.416 -2.934 1.00 75.14 C HETATM 34 CG3 I2M A 2 18.594 5.851 -3.294 1.00 12.45 C HETATM 35 CG2 I2M A 2 16.435 5.085 -4.250 1.00 3.53 C HETATM 36 CG1 I2M A 2 16.412 6.668 -2.383 1.00 61.30 C HETATM 37 CD1 I2M A 2 16.692 7.109 -0.941 1.00 25.45 C HETATM 38 C I2M A 2 17.747 2.876 -2.605 1.00 44.21 C HETATM 39 O I2M A 2 18.972 2.780 -2.765 1.00 41.54 O HETATM 0 HG33 I2M A 2 19.142 6.088 -2.382 1.00 12.45 H new HETATM 0 HG32 I2M A 2 19.099 5.041 -3.820 1.00 12.45 H new HETATM 0 HG31 I2M A 2 18.557 6.732 -3.935 1.00 12.45 H new HETATM 0 HG23 I2M A 2 16.939 4.254 -4.744 1.00 3.53 H new HETATM 0 HG22 I2M A 2 15.402 4.808 -4.037 1.00 3.53 H new HETATM 0 HG21 I2M A 2 16.449 5.958 -4.903 1.00 3.53 H new HETATM 0 HG13 I2M A 2 16.644 7.508 -3.038 1.00 61.30 H new HETATM 0 HG12 I2M A 2 15.342 6.481 -2.471 1.00 61.30 H new HETATM 0 HD13 I2M A 2 16.428 6.303 -0.256 1.00 25.45 H new HETATM 0 HD12 I2M A 2 17.750 7.346 -0.832 1.00 25.45 H new HETATM 0 HD11 I2M A 2 16.097 7.992 -0.708 1.00 25.45 H new HETATM 0 HA I2M A 2 16.059 4.007 -1.856 1.00 1.14 H new HETATM 0 H I2M A 2 18.367 5.271 -0.663 1.00 22.51 H new ATOM 53 N GLY A 3 16.928 1.910 -3.004 1.00 3.01 N ATOM 54 CA GLY A 3 17.442 0.666 -3.559 1.00 40.02 C ATOM 55 C GLY A 3 16.463 -0.495 -3.524 1.00 13.24 C ATOM 56 O GLY A 3 15.359 -0.417 -4.067 1.00 2.23 O ATOM 0 H GLY A 3 15.911 1.964 -2.954 1.00 3.01 H new ATOM 0 HA2 GLY A 3 17.741 0.841 -4.593 1.00 40.02 H new ATOM 0 HA3 GLY A 3 18.341 0.383 -3.011 1.00 40.02 H new HETATM 60 N TBG A 4 17.007 -1.657 -3.185 1.00 4.41 N HETATM 61 CA TBG A 4 16.304 -2.925 -3.065 1.00 11.30 C HETATM 62 CB TBG A 4 16.603 -3.832 -4.301 1.00 41.51 C HETATM 63 CG1 TBG A 4 16.246 -3.108 -5.615 1.00 4.30 C HETATM 64 CG2 TBG A 4 18.087 -4.229 -4.402 1.00 11.14 C HETATM 65 CG3 TBG A 4 15.790 -5.137 -4.281 1.00 52.31 C HETATM 66 C TBG A 4 16.710 -3.512 -1.700 1.00 75.52 C HETATM 67 O TBG A 4 17.803 -3.206 -1.205 1.00 40.14 O HETATM 0 HG33 TBG A 4 16.033 -5.703 -3.382 1.00 52.31 H new HETATM 0 HG32 TBG A 4 14.726 -4.903 -4.286 1.00 52.31 H new HETATM 0 HG31 TBG A 4 16.034 -5.731 -5.161 1.00 52.31 H new HETATM 0 HG23 TBG A 4 18.699 -3.331 -4.492 1.00 11.14 H new HETATM 0 HG22 TBG A 4 18.378 -4.779 -3.507 1.00 11.14 H new HETATM 0 HG21 TBG A 4 18.236 -4.859 -5.279 1.00 11.14 H new HETATM 0 HG13 TBG A 4 15.186 -2.855 -5.615 1.00 4.30 H new HETATM 0 HG12 TBG A 4 16.836 -2.196 -5.700 1.00 4.30 H new HETATM 0 HG11 TBG A 4 16.463 -3.761 -6.461 1.00 4.30 H new HETATM 0 HA TBG A 4 15.219 -2.821 -3.079 1.00 11.30 H new HETATM 79 N TDD A 5 15.923 -4.426 -1.138 1.00 23.14 N HETATM 80 CA TDD A 5 16.181 -5.077 0.140 1.00 33.31 C HETATM 81 CB TDD A 5 16.114 -6.625 0.013 1.00 64.22 C HETATM 82 CG1 TDD A 5 14.892 -7.142 -0.765 1.00 61.21 C HETATM 83 CG2 TDD A 5 17.365 -7.118 -0.740 1.00 23.02 C HETATM 84 CG3 TDD A 5 16.128 -7.289 1.401 1.00 72.50 C HETATM 85 C TDD A 5 15.257 -4.443 1.183 1.00 50.23 C HETATM 86 O TDD A 5 14.076 -4.772 1.288 1.00 41.12 O HETATM 0 HG33 TDD A 5 17.045 -7.019 1.924 1.00 72.50 H new HETATM 0 HG32 TDD A 5 15.268 -6.947 1.977 1.00 72.50 H new HETATM 0 HG31 TDD A 5 16.080 -8.372 1.287 1.00 72.50 H new HETATM 0 HG23 TDD A 5 17.393 -6.668 -1.732 1.00 23.02 H new HETATM 0 HG22 TDD A 5 18.259 -6.832 -0.186 1.00 23.02 H new HETATM 0 HG21 TDD A 5 17.328 -8.203 -0.835 1.00 23.02 H new HETATM 0 HG13 TDD A 5 13.979 -6.823 -0.262 1.00 61.21 H new HETATM 0 HG12 TDD A 5 14.908 -6.739 -1.778 1.00 61.21 H new HETATM 0 HG11 TDD A 5 14.922 -8.231 -0.807 1.00 61.21 H new HETATM 0 HA TDD A 5 17.202 -4.910 0.484 1.00 33.31 H new HETATM 98 N TBG A 6 15.830 -3.545 1.978 1.00 41.13 N HETATM 99 CA TBG A 6 15.155 -2.823 3.038 1.00 71.14 C HETATM 100 CB TBG A 6 15.548 -3.402 4.425 1.00 25.24 C HETATM 101 CG1 TBG A 6 17.074 -3.415 4.660 1.00 63.41 C HETATM 102 CG2 TBG A 6 14.865 -2.603 5.550 1.00 24.21 C HETATM 103 CG3 TBG A 6 15.067 -4.864 4.544 1.00 55.44 C HETATM 104 C TBG A 6 15.477 -1.347 2.802 1.00 25.22 C HETATM 105 O TBG A 6 16.649 -0.992 2.636 1.00 34.11 O HETATM 0 HG33 TBG A 6 13.983 -4.900 4.435 1.00 55.44 H new HETATM 0 HG32 TBG A 6 15.531 -5.464 3.761 1.00 55.44 H new HETATM 0 HG31 TBG A 6 15.347 -5.261 5.520 1.00 55.44 H new HETATM 0 HG23 TBG A 6 15.179 -1.560 5.498 1.00 24.21 H new HETATM 0 HG22 TBG A 6 13.783 -2.663 5.433 1.00 24.21 H new HETATM 0 HG21 TBG A 6 15.149 -3.020 6.516 1.00 24.21 H new HETATM 0 HG13 TBG A 6 17.554 -4.027 3.897 1.00 63.41 H new HETATM 0 HG12 TBG A 6 17.459 -2.397 4.604 1.00 63.41 H new HETATM 0 HG11 TBG A 6 17.287 -3.830 5.645 1.00 63.41 H new HETATM 0 HA TBG A 6 14.071 -2.933 3.030 1.00 71.14 H new HETATM 117 N DAL A 7 14.461 -0.489 2.807 1.00 42.03 N HETATM 118 CA DAL A 7 14.587 0.944 2.579 1.00 40.31 C HETATM 119 CB DAL A 7 14.469 1.699 3.904 1.00 2.22 C HETATM 120 C DAL A 7 13.485 1.344 1.605 1.00 44.10 C HETATM 121 O DAL A 7 12.389 0.775 1.656 1.00 63.32 O HETATM 0 HB3 DAL A 7 13.498 1.493 4.355 1.00 2.22 H new HETATM 0 HB2 DAL A 7 15.260 1.374 4.580 1.00 2.22 H new HETATM 0 HB1 DAL A 7 14.565 2.770 3.723 1.00 2.22 H new HETATM 0 HA DAL A 7 15.561 1.194 2.158 1.00 40.31 H new HETATM 127 N TBG A 8 13.692 2.427 0.859 1.00 61.53 N HETATM 128 CA TBG A 8 12.720 2.873 -0.129 1.00 11.21 C HETATM 129 CB TBG A 8 12.570 4.416 -0.132 1.00 74.04 C HETATM 130 CG1 TBG A 8 11.373 4.834 -1.007 1.00 53.20 C HETATM 131 CG2 TBG A 8 12.346 4.930 1.307 1.00 73.31 C HETATM 132 CG3 TBG A 8 13.813 5.123 -0.670 1.00 30.55 C HETATM 133 C TBG A 8 13.153 2.209 -1.448 1.00 1.22 C HETATM 134 O TBG A 8 14.356 2.074 -1.705 1.00 33.02 O HETATM 0 HG33 TBG A 8 14.673 4.871 -0.049 1.00 30.55 H new HETATM 0 HG32 TBG A 8 13.999 4.802 -1.695 1.00 30.55 H new HETATM 0 HG31 TBG A 8 13.655 6.201 -0.651 1.00 30.55 H new HETATM 0 HG23 TBG A 8 11.440 4.483 1.716 1.00 73.31 H new HETATM 0 HG22 TBG A 8 13.198 4.655 1.928 1.00 73.31 H new HETATM 0 HG21 TBG A 8 12.242 6.015 1.294 1.00 73.31 H new HETATM 0 HG13 TBG A 8 11.532 4.490 -2.029 1.00 53.20 H new HETATM 0 HG12 TBG A 8 10.460 4.388 -0.612 1.00 53.20 H new HETATM 0 HG11 TBG A 8 11.279 5.920 -1.000 1.00 53.20 H new HETATM 0 HA TBG A 8 11.697 2.564 0.088 1.00 11.21 H new HETATM 0 H TBG A 8 14.176 3.109 1.443 1.00 61.53 H new HETATM 146 N TDD A 9 12.216 1.788 -2.294 1.00 32.31 N HETATM 147 CA TDD A 9 12.518 1.137 -3.563 1.00 63.31 C HETATM 148 CB TDD A 9 12.314 2.081 -4.784 1.00 74.43 C HETATM 149 CG1 TDD A 9 13.393 3.175 -4.754 1.00 72.20 C HETATM 150 CG2 TDD A 9 12.502 1.310 -6.102 1.00 20.42 C HETATM 151 CG3 TDD A 9 10.950 2.790 -4.834 1.00 62.22 C HETATM 152 C TDD A 9 11.760 -0.187 -3.611 1.00 14.25 C HETATM 153 O TDD A 9 10.534 -0.170 -3.708 1.00 53.04 O HETATM 0 HG33 TDD A 9 10.155 2.046 -4.878 1.00 62.22 H new HETATM 0 HG32 TDD A 9 10.825 3.402 -3.941 1.00 62.22 H new HETATM 0 HG31 TDD A 9 10.902 3.425 -5.719 1.00 62.22 H new HETATM 0 HG23 TDD A 9 13.509 0.896 -6.141 1.00 20.42 H new HETATM 0 HG22 TDD A 9 11.774 0.500 -6.157 1.00 20.42 H new HETATM 0 HG21 TDD A 9 12.355 1.987 -6.944 1.00 20.42 H new HETATM 0 HG13 TDD A 9 13.307 3.746 -3.829 1.00 72.20 H new HETATM 0 HG12 TDD A 9 14.380 2.714 -4.806 1.00 72.20 H new HETATM 0 HG11 TDD A 9 13.259 3.842 -5.606 1.00 72.20 H new HETATM 0 HA TDD A 9 13.580 0.901 -3.633 1.00 63.31 H new ATOM 165 N ALA A 10 12.460 -1.323 -3.488 1.00 44.24 N ATOM 166 CA ALA A 10 11.805 -2.628 -3.540 1.00 33.02 C ATOM 167 C ALA A 10 12.220 -3.597 -2.440 1.00 4.43 C ATOM 168 O ALA A 10 13.387 -3.968 -2.327 1.00 61.31 O ATOM 169 CB ALA A 10 12.048 -3.247 -4.916 1.00 74.02 C ATOM 0 H ALA A 10 13.470 -1.361 -3.353 1.00 44.24 H new ATOM 0 HA ALA A 10 10.744 -2.450 -3.368 1.00 33.02 H new ATOM 0 HB1 ALA A 10 11.564 -4.222 -4.967 1.00 74.02 H new ATOM 0 HB2 ALA A 10 11.635 -2.596 -5.686 1.00 74.02 H new ATOM 0 HB3 ALA A 10 13.119 -3.365 -5.078 1.00 74.02 H new ATOM 175 N GLY A 11 11.229 -4.216 -1.811 1.00 73.40 N ATOM 176 CA GLY A 11 11.405 -5.181 -0.744 1.00 23.53 C ATOM 177 C GLY A 11 10.522 -4.786 0.424 1.00 14.41 C ATOM 178 O GLY A 11 9.311 -4.988 0.345 1.00 11.32 O ATOM 0 H GLY A 11 10.249 -4.051 -2.041 1.00 73.40 H new ATOM 0 HA2 GLY A 11 11.145 -6.180 -1.093 1.00 23.53 H new ATOM 0 HA3 GLY A 11 12.449 -5.214 -0.433 1.00 23.53 H new ATOM 182 N ALA A 12 11.096 -4.203 1.480 1.00 75.32 N ATOM 183 CA ALA A 12 10.348 -3.774 2.655 1.00 0.44 C ATOM 184 C ALA A 12 10.758 -2.357 3.062 1.00 10.13 C ATOM 185 O ALA A 12 11.949 -2.048 3.145 1.00 50.42 O ATOM 186 CB ALA A 12 10.580 -4.766 3.803 1.00 41.44 C ATOM 0 H ALA A 12 12.097 -4.017 1.540 1.00 75.32 H new ATOM 0 HA ALA A 12 9.284 -3.757 2.418 1.00 0.44 H new ATOM 0 HB1 ALA A 12 10.020 -4.444 4.681 1.00 41.44 H new ATOM 0 HB2 ALA A 12 10.242 -5.757 3.501 1.00 41.44 H new ATOM 0 HB3 ALA A 12 11.643 -4.802 4.043 1.00 41.44 H new HETATM 192 N TDD A 13 9.781 -1.563 3.500 1.00 24.22 N HETATM 193 CA TDD A 13 9.962 -0.187 3.946 1.00 31.45 C HETATM 194 CB TDD A 13 9.944 -0.096 5.503 1.00 23.40 C HETATM 195 CG1 TDD A 13 11.207 -0.786 6.066 1.00 73.34 C HETATM 196 CG2 TDD A 13 10.005 1.371 5.962 1.00 41.53 C HETATM 197 CG3 TDD A 13 8.730 -0.782 6.167 1.00 32.34 C HETATM 198 C TDD A 13 8.940 0.654 3.173 1.00 21.21 C HETATM 199 O TDD A 13 7.828 0.909 3.639 1.00 40.22 O HETATM 0 HG33 TDD A 13 7.810 -0.318 5.811 1.00 32.34 H new HETATM 0 HG32 TDD A 13 8.725 -1.841 5.910 1.00 32.34 H new HETATM 0 HG31 TDD A 13 8.797 -0.671 7.249 1.00 32.34 H new HETATM 0 HG23 TDD A 13 10.922 1.830 5.593 1.00 41.53 H new HETATM 0 HG22 TDD A 13 9.145 1.912 5.568 1.00 41.53 H new HETATM 0 HG21 TDD A 13 9.991 1.412 7.051 1.00 41.53 H new HETATM 0 HG13 TDD A 13 11.217 -1.832 5.761 1.00 73.34 H new HETATM 0 HG12 TDD A 13 12.096 -0.287 5.681 1.00 73.34 H new HETATM 0 HG11 TDD A 13 11.200 -0.726 7.154 1.00 73.34 H new HETATM 0 HA TDD A 13 10.944 0.225 3.716 1.00 31.45 H new ATOM 211 N ALA A 14 9.342 1.154 2.006 1.00 65.03 N ATOM 212 CA ALA A 14 8.478 1.944 1.147 1.00 13.51 C ATOM 213 C ALA A 14 8.805 1.669 -0.316 1.00 1.42 C ATOM 214 O ALA A 14 9.923 1.269 -0.635 1.00 34.22 O ATOM 215 CB ALA A 14 8.577 3.433 1.492 1.00 41.11 C ATOM 0 H ALA A 14 10.282 1.019 1.633 1.00 65.03 H new ATOM 0 HA ALA A 14 7.442 1.651 1.317 1.00 13.51 H new ATOM 0 HB1 ALA A 14 7.921 4.003 0.835 1.00 41.11 H new ATOM 0 HB2 ALA A 14 8.276 3.587 2.528 1.00 41.11 H new ATOM 0 HB3 ALA A 14 9.605 3.770 1.359 1.00 41.11 H new HETATM 221 N MND A 15 7.883 1.981 -1.219 1.00 54.54 N HETATM 222 CA MND A 15 8.042 1.792 -2.656 1.00 55.21 C HETATM 223 CB MND A 15 7.808 3.094 -3.449 1.00 43.11 C HETATM 224 CG MND A 15 6.571 3.921 -3.096 1.00 15.24 C HETATM 225 OD1 MND A 15 5.959 3.754 -2.049 1.00 62.03 O HETATM 226 ND2 MND A 15 6.479 5.126 -3.671 1.00 61.44 N HETATM 227 CE2 MND A 15 5.403 6.079 -3.396 1.00 2.03 C HETATM 228 C MND A 15 7.166 0.633 -3.118 1.00 2.41 C HETATM 229 O MND A 15 5.960 0.781 -3.299 1.00 65.23 O HETATM 0 HE23 MND A 15 4.444 5.631 -3.658 1.00 2.03 H new HETATM 0 HE22 MND A 15 5.406 6.335 -2.337 1.00 2.03 H new HETATM 0 HE21 MND A 15 5.556 6.981 -3.988 1.00 2.03 H new HETATM 0 HD2 MND A 15 7.201 5.396 -4.340 1.00 61.44 H new HETATM 0 HB3 MND A 15 8.685 3.728 -3.321 1.00 43.11 H new HETATM 0 HB2 MND A 15 7.751 2.838 -4.507 1.00 43.11 H new HETATM 0 HA MND A 15 9.078 1.527 -2.865 1.00 55.21 H new HETATM 238 N HVA A 16 7.763 -0.552 -3.256 1.00 51.10 N HETATM 239 CA HVA A 16 7.077 -1.759 -3.696 1.00 72.10 C HETATM 240 CB HVA A 16 7.377 -2.041 -5.202 1.00 60.12 C HETATM 241 CG1 HVA A 16 7.424 -0.769 -6.071 1.00 35.10 C HETATM 242 CG2 HVA A 16 8.708 -2.752 -5.417 1.00 61.11 C HETATM 243 OG3 HVA A 16 6.401 -2.905 -5.743 1.00 34.01 O HETATM 244 C HVA A 16 7.433 -2.925 -2.764 1.00 12.31 C HETATM 245 O HVA A 16 8.496 -2.935 -2.129 1.00 64.34 O HETATM 0 HOG3 HVA A 16 6.600 -3.072 -6.688 1.00 34.01 H new HETATM 0 HG23 HVA A 16 9.517 -2.135 -5.027 1.00 61.11 H new HETATM 0 HG22 HVA A 16 8.698 -3.709 -4.895 1.00 61.11 H new HETATM 0 HG21 HVA A 16 8.862 -2.921 -6.483 1.00 61.11 H new HETATM 0 HG13 HVA A 16 6.462 -0.259 -6.021 1.00 35.10 H new HETATM 0 HG12 HVA A 16 8.206 -0.105 -5.703 1.00 35.10 H new HETATM 0 HG11 HVA A 16 7.637 -1.042 -7.105 1.00 35.10 H new HETATM 0 HA HVA A 16 5.997 -1.624 -3.629 1.00 72.10 H new ATOM 255 N GLY A 17 6.567 -3.935 -2.737 1.00 64.33 N ATOM 256 CA GLY A 17 6.731 -5.149 -1.942 1.00 64.51 C ATOM 257 C GLY A 17 5.917 -5.070 -0.660 1.00 72.30 C ATOM 258 O GLY A 17 4.760 -5.483 -0.628 1.00 14.45 O ATOM 0 H GLY A 17 5.706 -3.931 -3.284 1.00 64.33 H new ATOM 0 HA2 GLY A 17 6.417 -6.015 -2.524 1.00 64.51 H new ATOM 0 HA3 GLY A 17 7.784 -5.291 -1.701 1.00 64.51 H new ATOM 262 N ALA A 18 6.500 -4.508 0.392 1.00 50.10 N ATOM 263 CA ALA A 18 5.855 -4.343 1.682 1.00 23.33 C ATOM 264 C ALA A 18 6.185 -2.965 2.237 1.00 14.00 C ATOM 265 O ALA A 18 7.277 -2.425 2.009 1.00 31.11 O ATOM 266 CB ALA A 18 6.298 -5.452 2.642 1.00 23.41 C ATOM 0 H ALA A 18 7.454 -4.148 0.368 1.00 50.10 H new ATOM 0 HA ALA A 18 4.774 -4.420 1.565 1.00 23.33 H new ATOM 0 HB1 ALA A 18 5.807 -5.317 3.606 1.00 23.41 H new ATOM 0 HB2 ALA A 18 6.024 -6.422 2.228 1.00 23.41 H new ATOM 0 HB3 ALA A 18 7.379 -5.407 2.776 1.00 23.41 H new ATOM 272 N GLY A 19 5.325 -2.521 3.147 1.00 70.43 N ATOM 273 CA GLY A 19 5.412 -1.242 3.810 1.00 5.05 C ATOM 274 C GLY A 19 4.425 -0.288 3.153 1.00 14.11 C ATOM 275 O GLY A 19 3.303 -0.687 2.823 1.00 34.51 O ATOM 0 H GLY A 19 4.520 -3.070 3.449 1.00 70.43 H new ATOM 0 HA2 GLY A 19 5.186 -1.349 4.871 1.00 5.05 H new ATOM 0 HA3 GLY A 19 6.425 -0.847 3.739 1.00 5.05 H new HETATM 279 N TBG A 20 4.802 0.978 3.001 1.00 30.15 N HETATM 280 CA TBG A 20 3.940 1.984 2.394 1.00 54.13 C HETATM 281 CB TBG A 20 3.949 3.290 3.232 1.00 74.50 C HETATM 282 CG1 TBG A 20 5.360 3.831 3.528 1.00 64.53 C HETATM 283 CG2 TBG A 20 3.103 4.366 2.531 1.00 14.05 C HETATM 284 CG3 TBG A 20 3.277 3.018 4.593 1.00 74.52 C HETATM 285 C TBG A 20 4.312 2.112 0.909 1.00 12.02 C HETATM 286 O TBG A 20 5.438 2.488 0.586 1.00 42.21 O HETATM 0 HG33 TBG A 20 2.249 2.692 4.433 1.00 74.52 H new HETATM 0 HG32 TBG A 20 3.827 2.239 5.121 1.00 74.52 H new HETATM 0 HG31 TBG A 20 3.279 3.931 5.189 1.00 74.52 H new HETATM 0 HG23 TBG A 20 3.518 4.569 1.544 1.00 14.05 H new HETATM 0 HG22 TBG A 20 2.077 4.012 2.428 1.00 14.05 H new HETATM 0 HG21 TBG A 20 3.113 5.280 3.124 1.00 14.05 H new HETATM 0 HG13 TBG A 20 5.926 3.085 4.087 1.00 64.53 H new HETATM 0 HG12 TBG A 20 5.871 4.046 2.590 1.00 64.53 H new HETATM 0 HG11 TBG A 20 5.283 4.745 4.117 1.00 64.53 H new HETATM 0 HA TBG A 20 2.890 1.691 2.407 1.00 54.13 H new HETATM 0 H TBG A 20 5.306 1.191 3.862 1.00 30.15 H new HETATM 298 N MND A 21 3.352 1.877 0.016 1.00 13.21 N HETATM 299 CA MND A 21 3.480 1.932 -1.438 1.00 2.32 C HETATM 300 CB MND A 21 2.953 3.267 -1.979 1.00 64.34 C HETATM 301 CG MND A 21 2.932 3.325 -3.516 1.00 63.23 C HETATM 302 OD1 MND A 21 3.854 2.875 -4.196 1.00 13.14 O HETATM 303 ND2 MND A 21 1.846 3.846 -4.093 1.00 20.53 N HETATM 304 CE2 MND A 21 1.607 3.908 -5.524 1.00 61.42 C HETATM 305 C MND A 21 2.652 0.797 -2.021 1.00 42.42 C HETATM 306 O MND A 21 1.609 0.450 -1.463 1.00 32.43 O HETATM 0 HE23 MND A 21 2.397 4.489 -6.000 1.00 61.42 H new HETATM 0 HE22 MND A 21 1.600 2.899 -5.936 1.00 61.42 H new HETATM 0 HE21 MND A 21 0.644 4.383 -5.712 1.00 61.42 H new HETATM 0 HD2 MND A 21 1.127 4.231 -3.480 1.00 20.53 H new HETATM 0 HB3 MND A 21 1.944 3.434 -1.601 1.00 64.34 H new HETATM 0 HB2 MND A 21 3.574 4.078 -1.599 1.00 64.34 H new HETATM 0 HA MND A 21 4.530 1.839 -1.717 1.00 2.32 H new HETATM 315 N LMQ A 22 3.050 0.245 -3.159 1.00 31.02 N HETATM 316 CA LMQ A 22 2.317 -0.843 -3.778 1.00 33.42 C HETATM 317 CB LMQ A 22 2.488 -0.892 -5.310 1.00 70.40 C HETATM 318 CB2 LMQ A 22 1.556 -0.003 -6.148 1.00 40.52 C HETATM 319 CG LMQ A 22 3.936 -0.621 -5.754 1.00 12.04 C HETATM 320 CD LMQ A 22 4.184 -0.920 -7.222 1.00 4.23 C HETATM 321 OE1 LMQ A 22 4.601 -0.047 -7.975 1.00 21.11 O HETATM 322 NE2 LMQ A 22 3.657 -2.015 -7.740 1.00 65.42 N HETATM 323 C LMQ A 22 2.764 -2.165 -3.139 1.00 31.51 C HETATM 324 O LMQ A 22 3.878 -2.665 -3.364 1.00 12.23 O HETATM 0 HE22 LMQ A 22 3.809 -2.238 -8.724 1.00 65.42 H new HETATM 0 HE21 LMQ A 22 3.098 -2.637 -7.156 1.00 65.42 H new HETATM 0 HB23 LMQ A 22 0.520 -0.285 -5.961 1.00 40.52 H new HETATM 0 HB22 LMQ A 22 1.704 1.041 -5.872 1.00 40.52 H new HETATM 0 HB21 LMQ A 22 1.783 -0.134 -7.206 1.00 40.52 H new HETATM 0 HG3 LMQ A 22 4.179 0.423 -5.558 1.00 12.04 H new HETATM 0 HG2 LMQ A 22 4.612 -1.225 -5.149 1.00 12.04 H new HETATM 0 HB3 LMQ A 22 2.195 -1.921 -5.519 1.00 70.40 H new HETATM 0 HA LMQ A 22 1.254 -0.675 -3.602 1.00 33.42 H new HETATM 0 H LMQ A 22 3.604 0.879 -3.735 1.00 31.02 H new HETATM 335 N DHV A 23 1.853 -2.813 -2.420 1.00 12.23 N HETATM 336 CA DHV A 23 2.112 -4.083 -1.779 1.00 25.52 C HETATM 337 CB DHV A 23 1.882 -5.212 -2.827 1.00 43.42 C HETATM 338 CG1 DHV A 23 1.975 -6.626 -2.252 1.00 55.25 C HETATM 339 CG2 DHV A 23 0.543 -5.102 -3.569 1.00 31.44 C HETATM 340 OG3 DHV A 23 2.883 -5.104 -3.821 1.00 30.55 O HETATM 341 C DHV A 23 1.303 -4.222 -0.485 1.00 2.33 C HETATM 342 O DHV A 23 0.138 -3.824 -0.401 1.00 13.04 O HETATM 0 HOG3 DHV A 23 3.565 -4.463 -3.530 1.00 30.55 H new HETATM 0 HG23 DHV A 23 -0.276 -5.154 -2.852 1.00 31.44 H new HETATM 0 HG22 DHV A 23 0.499 -4.152 -4.101 1.00 31.44 H new HETATM 0 HG21 DHV A 23 0.454 -5.922 -4.282 1.00 31.44 H new HETATM 0 HG13 DHV A 23 2.966 -6.781 -1.826 1.00 55.25 H new HETATM 0 HG12 DHV A 23 1.222 -6.753 -1.474 1.00 55.25 H new HETATM 0 HG11 DHV A 23 1.803 -7.353 -3.045 1.00 55.25 H new HETATM 0 HA DHV A 23 3.148 -4.159 -1.450 1.00 25.52 H new ATOM 352 N ALA A 24 1.928 -4.844 0.516 1.00 44.24 N ATOM 353 CA ALA A 24 1.345 -5.109 1.819 1.00 3.40 C ATOM 354 C ALA A 24 1.739 -4.086 2.892 1.00 41.53 C ATOM 355 O ALA A 24 2.893 -4.056 3.334 1.00 11.44 O ATOM 356 CB ALA A 24 1.801 -6.504 2.242 1.00 42.33 C ATOM 0 H ALA A 24 2.885 -5.186 0.433 1.00 44.24 H new ATOM 0 HA ALA A 24 0.261 -5.037 1.730 1.00 3.40 H new ATOM 0 HB1 ALA A 24 1.383 -6.742 3.220 1.00 42.33 H new ATOM 0 HB2 ALA A 24 1.457 -7.236 1.512 1.00 42.33 H new ATOM 0 HB3 ALA A 24 2.889 -6.530 2.296 1.00 42.33 H new ATOM 362 N GLY A 25 0.760 -3.353 3.427 1.00 53.04 N ATOM 363 CA GLY A 25 0.968 -2.363 4.477 1.00 62.32 C ATOM 364 C GLY A 25 0.000 -1.207 4.310 1.00 52.14 C ATOM 365 O GLY A 25 -1.019 -1.137 4.998 1.00 23.42 O ATOM 0 H GLY A 25 -0.214 -3.435 3.136 1.00 53.04 H new ATOM 0 HA2 GLY A 25 0.828 -2.825 5.454 1.00 62.32 H new ATOM 0 HA3 GLY A 25 1.994 -1.995 4.442 1.00 62.32 H new ATOM 369 N GLY A 26 0.378 -0.222 3.504 1.00 72.51 N ATOM 370 CA GLY A 26 -0.418 0.957 3.197 1.00 64.52 C ATOM 371 C GLY A 26 -0.135 1.375 1.765 1.00 40.55 C ATOM 372 O GLY A 26 0.938 1.064 1.255 1.00 55.40 O ATOM 0 H GLY A 26 1.281 -0.224 3.030 1.00 72.51 H new ATOM 0 HA2 GLY A 26 -1.479 0.741 3.325 1.00 64.52 H new ATOM 0 HA3 GLY A 26 -0.173 1.768 3.883 1.00 64.52 H new HETATM 376 N MND A 27 -1.019 2.163 1.159 1.00 2.22 N HETATM 377 CA MND A 27 -0.870 2.661 -0.205 1.00 52.21 C HETATM 378 CB MND A 27 -1.236 4.156 -0.251 1.00 72.11 C HETATM 379 CG MND A 27 -0.984 4.721 -1.646 1.00 24.03 C HETATM 380 OD1 MND A 27 0.172 4.930 -2.002 1.00 61.10 O HETATM 381 ND2 MND A 27 -2.009 4.931 -2.475 1.00 0.14 N HETATM 382 CE2 MND A 27 -1.820 5.376 -3.851 1.00 1.22 C HETATM 383 C MND A 27 -1.761 1.872 -1.153 1.00 62.51 C HETATM 384 O MND A 27 -2.981 2.025 -1.067 1.00 32.24 O HETATM 0 HE23 MND A 27 -1.307 6.338 -3.855 1.00 1.22 H new HETATM 0 HE22 MND A 27 -1.221 4.643 -4.391 1.00 1.22 H new HETATM 0 HE21 MND A 27 -2.790 5.480 -4.336 1.00 1.22 H new HETATM 0 HD2 MND A 27 -2.958 4.775 -2.134 1.00 0.14 H new HETATM 0 HB3 MND A 27 -2.284 4.289 0.019 1.00 72.11 H new HETATM 0 HB2 MND A 27 -0.646 4.705 0.483 1.00 72.11 H new HETATM 0 HA MND A 27 0.166 2.537 -0.520 1.00 52.21 H new HETATM 0 H MND A 27 -1.326 2.792 1.901 1.00 2.22 H new ATOM 393 N ILE A 28 -1.223 0.933 -1.940 1.00 73.21 N ATOM 394 CA ILE A 28 -2.024 0.163 -2.886 1.00 32.32 C ATOM 395 C ILE A 28 -1.872 -1.316 -2.577 1.00 44.12 C ATOM 396 O ILE A 28 -0.754 -1.827 -2.604 1.00 73.40 O ATOM 397 CB ILE A 28 -1.592 0.494 -4.322 1.00 62.04 C ATOM 398 CG1 ILE A 28 -1.573 2.022 -4.540 1.00 34.20 C ATOM 399 CG2 ILE A 28 -2.464 -0.278 -5.333 1.00 23.05 C ATOM 400 CD1 ILE A 28 -1.637 2.462 -5.997 1.00 25.35 C ATOM 0 H ILE A 28 -0.232 0.691 -1.937 1.00 73.21 H new ATOM 0 HA ILE A 28 -3.078 0.424 -2.792 1.00 32.32 H new ATOM 0 HB ILE A 28 -0.569 0.158 -4.492 1.00 62.04 H new ATOM 0 HG12 ILE A 28 -2.415 2.461 -4.005 1.00 34.20 H new ATOM 0 HG13 ILE A 28 -0.665 2.427 -4.093 1.00 34.20 H new ATOM 0 HG21 ILE A 28 -2.147 -0.034 -6.347 1.00 23.05 H new ATOM 0 HG22 ILE A 28 -2.353 -1.349 -5.166 1.00 23.05 H new ATOM 0 HG23 ILE A 28 -3.509 0.003 -5.202 1.00 23.05 H new ATOM 0 HD11 ILE A 28 -1.618 3.551 -6.049 1.00 25.35 H new ATOM 0 HD12 ILE A 28 -0.781 2.058 -6.537 1.00 25.35 H new ATOM 0 HD13 ILE A 28 -2.558 2.093 -6.448 1.00 25.35 H new HETATM 412 O HTN A 29 -5.138 -3.850 -1.257 1.00 43.11 O HETATM 413 C HTN A 29 -3.931 -3.786 -0.991 1.00 14.22 C HETATM 414 CE HTN A 29 -2.050 -7.876 -4.147 1.00 12.34 C HETATM 415 N HTN A 29 -2.977 -2.032 -2.389 1.00 31.35 N HETATM 416 CA HTN A 29 -2.923 -3.460 -2.083 1.00 52.23 C HETATM 417 CB HTN A 29 -3.169 -4.286 -3.349 1.00 24.44 C HETATM 418 OG HTN A 29 -2.302 -3.862 -4.397 1.00 62.33 O HETATM 419 CG HTN A 29 -2.888 -5.782 -3.118 1.00 33.44 C HETATM 420 OD1 HTN A 29 -2.841 -6.284 -1.999 1.00 30.42 O HETATM 421 ND2 HTN A 29 -2.521 -6.488 -4.179 1.00 33.35 N HETATM 0 HD22 HTN A 29 -2.570 -6.029 -5.089 1.00 33.35 H new HETATM 0 HOG HTN A 29 -2.738 -4.009 -5.262 1.00 62.33 H new HETATM 0 HE3 HTN A 29 -1.154 -7.942 -3.530 1.00 12.34 H new HETATM 0 HE2 HTN A 29 -2.828 -8.514 -3.728 1.00 12.34 H new HETATM 0 HE1 HTN A 29 -1.818 -8.205 -5.160 1.00 12.34 H new HETATM 0 HB3 HTN A 29 -4.216 -4.138 -3.614 1.00 24.44 H new HETATM 0 HA HTN A 29 -1.930 -3.718 -1.715 1.00 52.23 H new HETATM 0 H HTN A 29 -3.629 -1.427 -1.889 1.00 31.35 H new HETATM 430 N TBG A 30 -3.446 -3.954 0.240 1.00 52.23 N HETATM 431 CA TBG A 30 -4.269 -4.260 1.398 1.00 24.23 C HETATM 432 CB TBG A 30 -4.391 -5.798 1.617 1.00 24.32 C HETATM 433 CG1 TBG A 30 -5.213 -6.445 0.487 1.00 3.44 C HETATM 434 CG2 TBG A 30 -3.046 -6.548 1.650 1.00 35.15 C HETATM 435 CG3 TBG A 30 -5.168 -6.069 2.912 1.00 5.22 C HETATM 436 C TBG A 30 -3.728 -3.444 2.584 1.00 72.34 C HETATM 437 O TBG A 30 -2.543 -3.557 2.933 1.00 34.15 O HETATM 0 HG33 TBG A 30 -4.639 -5.623 3.754 1.00 5.22 H new HETATM 0 HG32 TBG A 30 -6.164 -5.632 2.837 1.00 5.22 H new HETATM 0 HG31 TBG A 30 -5.254 -7.145 3.066 1.00 5.22 H new HETATM 0 HG23 TBG A 30 -2.526 -6.404 0.703 1.00 35.15 H new HETATM 0 HG22 TBG A 30 -2.433 -6.160 2.464 1.00 35.15 H new HETATM 0 HG21 TBG A 30 -3.226 -7.612 1.807 1.00 35.15 H new HETATM 0 HG13 TBG A 30 -6.213 -6.011 0.470 1.00 3.44 H new HETATM 0 HG12 TBG A 30 -4.723 -6.263 -0.469 1.00 3.44 H new HETATM 0 HG11 TBG A 30 -5.286 -7.519 0.659 1.00 3.44 H new HETATM 0 HA TBG A 30 -5.306 -3.956 1.256 1.00 24.23 H new HETATM 449 N DHV A 31 -4.601 -2.631 3.187 1.00 11.02 N HETATM 450 CA DHV A 31 -4.326 -1.749 4.319 1.00 72.55 C HETATM 451 CB DHV A 31 -4.749 -2.433 5.651 1.00 20.31 C HETATM 452 CG1 DHV A 31 -3.795 -3.588 5.994 1.00 74.50 C HETATM 453 CG2 DHV A 31 -4.717 -1.468 6.844 1.00 42.35 C HETATM 454 OG3 DHV A 31 -6.057 -2.971 5.561 1.00 65.32 O HETATM 455 C DHV A 31 -5.010 -0.394 4.060 1.00 31.22 C HETATM 456 O DHV A 31 -6.101 -0.342 3.483 1.00 34.15 O HETATM 0 HOG3 DHV A 31 -6.657 -2.474 6.156 1.00 65.32 H new HETATM 0 HG23 DHV A 31 -3.706 -1.081 6.972 1.00 42.35 H new HETATM 0 HG22 DHV A 31 -5.402 -0.640 6.661 1.00 42.35 H new HETATM 0 HG21 DHV A 31 -5.021 -1.996 7.748 1.00 42.35 H new HETATM 0 HG13 DHV A 31 -3.818 -4.329 5.195 1.00 74.50 H new HETATM 0 HG12 DHV A 31 -2.781 -3.203 6.102 1.00 74.50 H new HETATM 0 HG11 DHV A 31 -4.108 -4.053 6.929 1.00 74.50 H new HETATM 0 HA DHV A 31 -3.258 -1.556 4.422 1.00 72.55 H new ATOM 466 N GLY A 32 -4.418 0.707 4.528 1.00 42.31 N ATOM 467 CA GLY A 32 -4.970 2.042 4.359 1.00 11.12 C ATOM 468 C GLY A 32 -4.559 2.606 3.007 1.00 54.31 C ATOM 469 O GLY A 32 -3.362 2.765 2.743 1.00 33.05 O ATOM 0 H GLY A 32 -3.535 0.691 5.038 1.00 42.31 H new ATOM 0 HA2 GLY A 32 -6.057 2.007 4.433 1.00 11.12 H new ATOM 0 HA3 GLY A 32 -4.617 2.695 5.157 1.00 11.12 H new HETATM 473 N MND A 33 -5.531 2.907 2.152 1.00 35.13 N HETATM 474 CA MND A 33 -5.349 3.463 0.821 1.00 21.44 C HETATM 475 CB MND A 33 -5.541 4.980 0.876 1.00 55.43 C HETATM 476 CG MND A 33 -5.537 5.595 -0.522 1.00 42.15 C HETATM 477 OD1 MND A 33 -4.699 5.250 -1.356 1.00 42.13 O HETATM 478 ND2 MND A 33 -6.459 6.518 -0.794 1.00 71.04 N HETATM 479 CE2 MND A 33 -6.572 7.248 -2.047 1.00 0.23 C HETATM 480 C MND A 33 -6.350 2.843 -0.147 1.00 31.31 C HETATM 481 O MND A 33 -7.543 2.749 0.160 1.00 63.21 O HETATM 0 HE23 MND A 33 -5.655 7.809 -2.225 1.00 0.23 H new HETATM 0 HE22 MND A 33 -6.732 6.545 -2.865 1.00 0.23 H new HETATM 0 HE21 MND A 33 -7.414 7.938 -1.992 1.00 0.23 H new HETATM 0 HD2 MND A 33 -7.140 6.730 -0.065 1.00 71.04 H new HETATM 0 HB3 MND A 33 -6.483 5.211 1.374 1.00 55.43 H new HETATM 0 HB2 MND A 33 -4.747 5.427 1.474 1.00 55.43 H new HETATM 0 HA MND A 33 -4.342 3.238 0.470 1.00 21.44 H new ATOM 490 N ILE A 34 -5.872 2.418 -1.313 1.00 14.10 N ATOM 491 CA ILE A 34 -6.688 1.818 -2.351 1.00 43.11 C ATOM 492 C ILE A 34 -6.408 0.318 -2.436 1.00 33.20 C ATOM 493 O ILE A 34 -5.264 -0.131 -2.334 1.00 50.41 O ATOM 494 CB ILE A 34 -6.501 2.591 -3.678 1.00 40.14 C ATOM 495 CG1 ILE A 34 -7.375 1.969 -4.787 1.00 52.34 C ATOM 496 CG2 ILE A 34 -5.036 2.686 -4.123 1.00 32.13 C ATOM 497 CD1 ILE A 34 -7.585 2.874 -6.006 1.00 60.33 C ATOM 0 H ILE A 34 -4.885 2.485 -1.563 1.00 14.10 H new ATOM 0 HA ILE A 34 -7.748 1.901 -2.109 1.00 43.11 H new ATOM 0 HB ILE A 34 -6.827 3.615 -3.494 1.00 40.14 H new ATOM 0 HG12 ILE A 34 -6.915 1.037 -5.116 1.00 52.34 H new ATOM 0 HG13 ILE A 34 -8.348 1.714 -4.367 1.00 52.34 H new ATOM 0 HG21 ILE A 34 -4.975 3.240 -5.060 1.00 32.13 H new ATOM 0 HG22 ILE A 34 -4.456 3.202 -3.358 1.00 32.13 H new ATOM 0 HG23 ILE A 34 -4.634 1.683 -4.268 1.00 32.13 H new ATOM 0 HD11 ILE A 34 -8.210 2.361 -6.737 1.00 60.33 H new ATOM 0 HD12 ILE A 34 -8.075 3.797 -5.694 1.00 60.33 H new ATOM 0 HD13 ILE A 34 -6.620 3.109 -6.455 1.00 60.33 H new HETATM 509 N MND A 35 -7.450 -0.472 -2.652 1.00 71.33 N HETATM 510 CA MND A 35 -7.373 -1.924 -2.781 1.00 24.04 C HETATM 511 CB MND A 35 -7.555 -2.266 -4.256 1.00 21.40 C HETATM 512 CG MND A 35 -7.723 -3.758 -4.469 1.00 62.12 C HETATM 513 OD1 MND A 35 -6.758 -4.456 -4.776 1.00 73.01 O HETATM 514 ND2 MND A 35 -8.930 -4.281 -4.253 1.00 42.34 N HETATM 515 CE2 MND A 35 -9.183 -5.710 -4.223 1.00 15.23 C HETATM 516 C MND A 35 -8.447 -2.496 -1.856 1.00 70.00 C HETATM 517 O MND A 35 -9.636 -2.312 -2.134 1.00 31.13 O HETATM 0 HE23 MND A 35 -8.910 -6.148 -5.183 1.00 15.23 H new HETATM 0 HE22 MND A 35 -8.588 -6.168 -3.433 1.00 15.23 H new HETATM 0 HE21 MND A 35 -10.241 -5.888 -4.030 1.00 15.23 H new HETATM 0 HD2 MND A 35 -9.714 -3.646 -4.101 1.00 42.34 H new HETATM 0 HB3 MND A 35 -8.428 -1.742 -4.646 1.00 21.40 H new HETATM 0 HB2 MND A 35 -6.692 -1.913 -4.821 1.00 21.40 H new HETATM 0 HA MND A 35 -6.418 -2.357 -2.482 1.00 24.04 H new ATOM 526 N VAL A 36 -8.034 -3.115 -0.745 1.00 2.21 N ATOM 527 CA VAL A 36 -8.909 -3.676 0.284 1.00 0.21 C ATOM 528 C VAL A 36 -8.486 -3.081 1.628 1.00 34.31 C ATOM 529 O VAL A 36 -7.364 -3.312 2.084 1.00 23.23 O ATOM 530 CB VAL A 36 -8.894 -5.214 0.376 1.00 22.24 C ATOM 531 CG1 VAL A 36 -10.074 -5.734 1.210 1.00 32.42 C ATOM 532 CG2 VAL A 36 -8.915 -5.900 -0.984 1.00 64.52 C ATOM 0 H VAL A 36 -7.045 -3.243 -0.532 1.00 2.21 H new ATOM 0 HA VAL A 36 -9.932 -3.415 0.012 1.00 0.21 H new ATOM 0 HB VAL A 36 -7.951 -5.463 0.863 1.00 22.24 H new ATOM 0 HG11 VAL A 36 -10.035 -6.822 1.256 1.00 32.42 H new ATOM 0 HG12 VAL A 36 -10.014 -5.326 2.219 1.00 32.42 H new ATOM 0 HG13 VAL A 36 -11.011 -5.423 0.748 1.00 32.42 H new ATOM 0 HG21 VAL A 36 -8.903 -6.981 -0.846 1.00 64.52 H new ATOM 0 HG22 VAL A 36 -9.818 -5.613 -1.522 1.00 64.52 H new ATOM 0 HG23 VAL A 36 -8.039 -5.598 -1.558 1.00 64.52 H new HETATM 542 O HTN A 37 -11.136 -0.622 3.954 1.00 22.51 O HETATM 543 C HTN A 37 -9.911 -0.547 3.834 1.00 74.32 C HETATM 544 CE HTN A 37 -10.582 -1.121 7.979 1.00 1.00 C HETATM 545 N HTN A 37 -9.401 -2.412 2.324 1.00 21.21 N HETATM 546 CA HTN A 37 -9.113 -1.827 3.624 1.00 13.40 C HETATM 547 CB HTN A 37 -9.470 -2.823 4.734 1.00 51.35 C HETATM 548 OG HTN A 37 -8.615 -3.957 4.763 1.00 54.50 O HETATM 549 CG HTN A 37 -9.369 -2.105 6.084 1.00 40.34 C HETATM 550 OD1 HTN A 37 -8.261 -1.794 6.522 1.00 42.43 O HETATM 551 ND2 HTN A 37 -10.495 -1.890 6.749 1.00 41.13 N HETATM 0 HD22 HTN A 37 -11.355 -2.290 6.374 1.00 41.13 H new HETATM 0 HOG HTN A 37 -7.718 -3.683 5.046 1.00 54.50 H new HETATM 0 HE3 HTN A 37 -9.959 -1.586 8.743 1.00 1.00 H new HETATM 0 HE2 HTN A 37 -10.235 -0.104 7.797 1.00 1.00 H new HETATM 0 HE1 HTN A 37 -11.617 -1.096 8.320 1.00 1.00 H new HETATM 0 HB3 HTN A 37 -10.480 -3.182 4.535 1.00 51.35 H new HETATM 0 HA HTN A 37 -8.049 -1.592 3.660 1.00 13.40 H new HETATM 0 H HTN A 37 -10.065 -1.958 1.696 1.00 21.21 H new ATOM 560 N ALA A 38 -9.230 0.572 4.073 1.00 62.34 N ATOM 561 CA ALA A 38 -9.875 1.853 4.298 1.00 73.24 C ATOM 562 C ALA A 38 -9.335 2.841 3.287 1.00 23.10 C ATOM 563 O ALA A 38 -8.121 3.010 3.198 1.00 61.34 O ATOM 564 CB ALA A 38 -9.631 2.356 5.714 1.00 31.04 C ATOM 0 H ALA A 38 -8.212 0.610 4.115 1.00 62.34 H new ATOM 0 HA ALA A 38 -10.952 1.740 4.178 1.00 73.24 H new ATOM 0 HB1 ALA A 38 -10.127 3.317 5.849 1.00 31.04 H new ATOM 0 HB2 ALA A 38 -10.031 1.637 6.429 1.00 31.04 H new ATOM 0 HB3 ALA A 38 -8.560 2.474 5.879 1.00 31.04 H new HETATM 570 N MND A 39 -10.232 3.523 2.586 1.00 24.44 N HETATM 571 CA MND A 39 -9.893 4.511 1.573 1.00 32.42 C HETATM 572 CB MND A 39 -9.978 5.918 2.178 1.00 72.24 C HETATM 573 CG MND A 39 -9.623 6.971 1.134 1.00 11.35 C HETATM 574 OD1 MND A 39 -8.504 7.479 1.113 1.00 2.24 O HETATM 575 ND2 MND A 39 -10.559 7.315 0.247 1.00 14.24 N HETATM 576 CE2 MND A 39 -10.248 7.947 -1.029 1.00 51.12 C HETATM 577 C MND A 39 -10.827 4.324 0.379 1.00 24.25 C HETATM 578 O MND A 39 -11.956 4.817 0.418 1.00 72.13 O HETATM 0 HE23 MND A 39 -9.736 8.893 -0.851 1.00 51.12 H new HETATM 0 HE22 MND A 39 -9.604 7.290 -1.613 1.00 51.12 H new HETATM 0 HE21 MND A 39 -11.171 8.132 -1.578 1.00 51.12 H new HETATM 0 HD2 MND A 39 -11.536 7.127 0.472 1.00 14.24 H new HETATM 0 HB3 MND A 39 -10.984 6.097 2.556 1.00 72.24 H new HETATM 0 HB2 MND A 39 -9.300 5.997 3.027 1.00 72.24 H new HETATM 0 HA MND A 39 -8.870 4.379 1.222 1.00 32.42 H new ATOM 587 N VAL A 40 -10.414 3.572 -0.641 1.00 61.34 N ATOM 588 CA VAL A 40 -11.241 3.348 -1.826 1.00 23.54 C ATOM 589 C VAL A 40 -11.060 1.923 -2.366 1.00 72.34 C ATOM 590 O VAL A 40 -9.960 1.365 -2.361 1.00 32.12 O ATOM 591 CB VAL A 40 -10.980 4.483 -2.851 1.00 20.13 C ATOM 592 CG1 VAL A 40 -9.488 4.729 -3.113 1.00 73.41 C ATOM 593 CG2 VAL A 40 -11.681 4.266 -4.200 1.00 44.12 C ATOM 0 H VAL A 40 -9.507 3.106 -0.670 1.00 61.34 H new ATOM 0 HA VAL A 40 -12.300 3.402 -1.575 1.00 23.54 H new ATOM 0 HB VAL A 40 -11.409 5.363 -2.371 1.00 20.13 H new ATOM 0 HG11 VAL A 40 -9.374 5.534 -3.838 1.00 73.41 H new ATOM 0 HG12 VAL A 40 -8.996 5.008 -2.181 1.00 73.41 H new ATOM 0 HG13 VAL A 40 -9.033 3.820 -3.506 1.00 73.41 H new ATOM 0 HG21 VAL A 40 -11.454 5.098 -4.866 1.00 44.12 H new ATOM 0 HG22 VAL A 40 -11.329 3.336 -4.647 1.00 44.12 H new ATOM 0 HG23 VAL A 40 -12.758 4.209 -4.045 1.00 44.12 H new HETATM 603 N DSN A 41 -12.147 1.354 -2.888 1.00 10.04 N HETATM 604 CA DSN A 41 -12.223 0.026 -3.467 1.00 10.41 C HETATM 605 C DSN A 41 -13.076 -0.838 -2.547 1.00 22.12 C HETATM 606 O DSN A 41 -14.266 -0.565 -2.366 1.00 31.15 O HETATM 607 CB DSN A 41 -12.823 0.148 -4.878 1.00 73.25 C HETATM 608 OG DSN A 41 -12.924 -1.101 -5.546 1.00 23.43 O HETATM 0 HG DSN A 41 -13.312 -0.966 -6.436 1.00 23.43 H new HETATM 0 HB3 DSN A 41 -13.813 0.598 -4.808 1.00 73.25 H new HETATM 0 HB2 DSN A 41 -12.207 0.823 -5.472 1.00 73.25 H new HETATM 0 HA DSN A 41 -11.243 -0.441 -3.561 1.00 10.41 H new ATOM 614 N VAL A 42 -12.501 -1.907 -2.007 1.00 11.34 N ATOM 615 CA VAL A 42 -13.176 -2.847 -1.123 1.00 42.11 C ATOM 616 C VAL A 42 -12.826 -2.489 0.327 1.00 54.00 C ATOM 617 O VAL A 42 -11.719 -2.041 0.619 1.00 3.21 O ATOM 618 CB VAL A 42 -12.733 -4.281 -1.503 1.00 4.54 C ATOM 619 CG1 VAL A 42 -13.527 -5.356 -0.744 1.00 5.20 C ATOM 620 CG2 VAL A 42 -12.873 -4.568 -3.010 1.00 43.03 C ATOM 0 H VAL A 42 -11.525 -2.149 -2.178 1.00 11.34 H new ATOM 0 HA VAL A 42 -14.260 -2.795 -1.226 1.00 42.11 H new ATOM 0 HB VAL A 42 -11.681 -4.329 -1.222 1.00 4.54 H new ATOM 0 HG11 VAL A 42 -13.180 -6.345 -1.045 1.00 5.20 H new ATOM 0 HG12 VAL A 42 -13.378 -5.229 0.328 1.00 5.20 H new ATOM 0 HG13 VAL A 42 -14.587 -5.257 -0.977 1.00 5.20 H new ATOM 0 HG21 VAL A 42 -12.548 -5.587 -3.218 1.00 43.03 H new ATOM 0 HG22 VAL A 42 -13.915 -4.452 -3.307 1.00 43.03 H new ATOM 0 HG23 VAL A 42 -12.255 -3.868 -3.573 1.00 43.03 H new HETATM 630 N DSG A 43 -13.729 -2.767 1.268 1.00 44.52 N HETATM 631 CA DSG A 43 -13.515 -2.492 2.683 1.00 20.14 C HETATM 632 C DSG A 43 -14.505 -1.433 3.141 1.00 10.31 C HETATM 633 O DSG A 43 -15.706 -1.718 3.221 1.00 15.33 O HETATM 634 CB DSG A 43 -13.580 -3.787 3.494 1.00 64.11 C HETATM 635 CG DSG A 43 -13.591 -3.498 4.988 1.00 4.54 C HETATM 636 OD1 DSG A 43 -12.659 -2.899 5.524 1.00 1.42 O HETATM 637 ND2 DSG A 43 -14.658 -3.843 5.682 1.00 4.23 N HETATM 0 HD22 DSG A 43 -14.694 -3.662 6.685 1.00 4.23 H new HETATM 0 HD21 DSG A 43 -15.447 -4.291 5.216 1.00 4.23 H new HETATM 0 HB3 DSG A 43 -14.476 -4.345 3.222 1.00 64.11 H new HETATM 0 HB2 DSG A 43 -12.725 -4.417 3.249 1.00 64.11 H new HETATM 0 HA DSG A 43 -12.516 -2.089 2.849 1.00 20.14 H new HETATM 644 N M2S A 44 -13.993 -0.250 3.488 1.00 61.50 N HETATM 645 CA M2S A 44 -14.742 0.919 3.927 1.00 42.22 C HETATM 646 CB M2S A 44 -14.851 1.026 5.491 1.00 63.41 C HETATM 647 CG1 M2S A 44 -15.969 2.039 5.821 1.00 14.02 C HETATM 648 CG2 M2S A 44 -15.351 -0.319 6.057 1.00 32.22 C HETATM 649 CG M2S A 44 -13.495 1.390 6.174 1.00 33.22 C HETATM 650 SD M2S A 44 -13.459 2.359 7.729 1.00 30.13 S HETATM 651 OE M2S A 44 -11.753 2.030 8.268 1.00 34.22 O HETATM 652 CE M2S A 44 -14.266 1.246 8.895 1.00 13.12 C HETATM 653 C M2S A 44 -14.101 2.147 3.258 1.00 61.22 C HETATM 654 O M2S A 44 -12.898 2.153 2.970 1.00 30.30 O HETATM 0 HG23 M2S A 44 -16.330 -0.549 5.637 1.00 32.22 H new HETATM 0 HG22 M2S A 44 -14.648 -1.109 5.792 1.00 32.22 H new HETATM 0 HG21 M2S A 44 -15.429 -0.251 7.142 1.00 32.22 H new HETATM 0 HG13 M2S A 44 -15.718 3.010 5.393 1.00 14.02 H new HETATM 0 HG12 M2S A 44 -16.912 1.690 5.400 1.00 14.02 H new HETATM 0 HG11 M2S A 44 -16.067 2.133 6.902 1.00 14.02 H new HETATM 0 HG3 M2S A 44 -12.972 0.453 6.368 1.00 33.22 H new HETATM 0 HG2 M2S A 44 -12.904 1.939 5.441 1.00 33.22 H new HETATM 0 HE3 M2S A 44 -14.003 1.533 9.913 1.00 13.12 H new HETATM 0 HE2 M2S A 44 -15.347 1.307 8.768 1.00 13.12 H new HETATM 0 HE1 M2S A 44 -13.936 0.224 8.710 1.00 13.12 H new HETATM 0 HA M2S A 44 -15.783 0.842 3.614 1.00 42.22 H new HETATM 668 N DSG A 45 -14.878 3.209 3.069 1.00 32.50 N HETATM 669 CA DSG A 45 -14.434 4.459 2.485 1.00 43.40 C HETATM 670 C DSG A 45 -15.298 4.817 1.282 1.00 44.31 C HETATM 671 O DSG A 45 -16.400 5.351 1.439 1.00 43.44 O HETATM 672 CB DSG A 45 -14.448 5.522 3.584 1.00 74.55 C HETATM 673 CG DSG A 45 -14.293 6.929 3.036 1.00 65.41 C HETATM 674 OD1 DSG A 45 -13.201 7.338 2.663 1.00 51.02 O HETATM 675 ND2 DSG A 45 -15.267 7.779 3.313 1.00 44.55 N HETATM 0 HD22 DSG A 45 -15.219 8.739 2.972 1.00 44.55 H new HETATM 0 HD21 DSG A 45 -16.067 7.475 3.868 1.00 44.55 H new HETATM 0 HB3 DSG A 45 -15.383 5.453 4.139 1.00 74.55 H new HETATM 0 HB2 DSG A 45 -13.643 5.320 4.290 1.00 74.55 H new HETATM 0 HA DSG A 45 -13.416 4.381 2.102 1.00 43.40 H new ATOM 682 N GLN A 46 -14.839 4.450 0.087 1.00 23.13 N ATOM 683 CA GLN A 46 -15.516 4.710 -1.174 1.00 33.42 C ATOM 684 C GLN A 46 -15.517 3.425 -2.002 1.00 25.31 C ATOM 685 O GLN A 46 -14.468 2.986 -2.471 1.00 1.22 O ATOM 686 CB GLN A 46 -14.834 5.902 -1.876 1.00 62.13 C ATOM 687 CG GLN A 46 -15.810 6.855 -2.580 1.00 32.02 C ATOM 688 CD GLN A 46 -16.324 6.344 -3.926 1.00 65.01 C ATOM 689 OE1 GLN A 46 -16.860 5.246 -4.045 1.00 52.13 O ATOM 690 NE2 GLN A 46 -16.320 7.189 -4.943 1.00 21.22 N ATOM 0 H GLN A 46 -13.959 3.948 -0.030 1.00 23.13 H new ATOM 0 HA GLN A 46 -16.558 4.993 -1.025 1.00 33.42 H new ATOM 0 HB2 GLN A 46 -14.261 6.465 -1.139 1.00 62.13 H new ATOM 0 HB3 GLN A 46 -14.123 5.520 -2.609 1.00 62.13 H new ATOM 0 HG2 GLN A 46 -16.661 7.035 -1.924 1.00 32.02 H new ATOM 0 HG3 GLN A 46 -15.316 7.815 -2.733 1.00 32.02 H new ATOM 0 HE21 GLN A 46 -15.875 8.102 -4.846 1.00 21.22 H new ATOM 0 HE22 GLN A 46 -16.762 6.928 -5.825 1.00 21.22 H new HETATM 699 N 2TL A 47 -16.670 2.772 -2.119 1.00 30.22 N HETATM 700 CA 2TL A 47 -16.838 1.544 -2.885 1.00 4.14 C HETATM 701 CB 2TL A 47 -17.569 1.855 -4.205 1.00 11.20 C HETATM 702 OG1 2TL A 47 -16.742 2.633 -5.041 1.00 30.42 O HETATM 703 CG2 2TL A 47 -18.897 2.610 -4.052 1.00 63.33 C HETATM 704 C 2TL A 47 -17.570 0.488 -2.057 1.00 74.23 C HETATM 705 O 2TL A 47 -18.582 0.786 -1.414 1.00 61.23 O HETATM 0 HG23 2TL A 47 -19.585 2.018 -3.448 1.00 63.33 H new HETATM 0 HG22 2TL A 47 -18.717 3.568 -3.563 1.00 63.33 H new HETATM 0 HG21 2TL A 47 -19.334 2.781 -5.036 1.00 63.33 H new HETATM 0 HG1 2TL A 47 -16.762 3.567 -4.744 1.00 30.42 H new HETATM 0 HB 2TL A 47 -17.797 0.876 -4.628 1.00 11.20 H new HETATM 0 HA 2TL A 47 -15.860 1.131 -3.131 1.00 4.14 H new ATOM 713 N THR A 48 -17.100 -0.761 -2.106 1.00 52.50 N ATOM 714 CA THR A 48 -17.681 -1.897 -1.400 1.00 33.14 C ATOM 715 C THR A 48 -16.923 -2.176 -0.097 1.00 61.33 C ATOM 716 O THR A 48 -16.393 -3.277 0.107 1.00 63.10 O ATOM 717 CB THR A 48 -17.773 -3.089 -2.359 1.00 64.41 C ATOM 718 OG1 THR A 48 -16.515 -3.407 -2.923 1.00 61.32 O ATOM 719 CG2 THR A 48 -18.731 -2.776 -3.514 1.00 24.23 C ATOM 720 OXT THR A 48 -16.899 -1.279 0.732 1.00 33.22 O ATOM 0 H THR A 48 -16.279 -1.013 -2.656 1.00 52.50 H new ATOM 0 HA THR A 48 -18.700 -1.676 -1.082 1.00 33.14 H new ATOM 0 HB THR A 48 -18.135 -3.933 -1.772 1.00 64.41 H new ATOM 0 HG1 THR A 48 -16.612 -4.172 -3.527 1.00 61.32 H new ATOM 0 HG21 THR A 48 -18.784 -3.633 -4.185 1.00 24.23 H new ATOM 0 HG22 THR A 48 -19.724 -2.564 -3.116 1.00 24.23 H new ATOM 0 HG23 THR A 48 -18.367 -1.907 -4.063 1.00 24.23 H new TER 728 THR A 48