#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xrd n TRP 2 N 0.00 -1.75 -2.12 2.03 8.01 -1.26 0.11 117.44 122.46 1xrd n TRP 2 Ca 0.00 0.57 -0.15 0.00 -1.31 0.00 0.00 57.50 56.61 1xrd n TRP 2 Cb 0.00 -2.62 -0.03 0.00 -2.01 0.00 0.00 31.31 26.65 1xrd n TRP 2 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.69 177.22 1xrd n ARG 3 N -3.26 -1.83 -1.49 -0.99 5.12 -1.26 -0.76 116.66 112.20 1xrd n ARG 3 Ca -0.25 0.78 -0.17 0.00 -1.93 0.00 0.00 57.85 56.28 1xrd n ARG 3 Cb 0.63 -5.30 -0.07 0.00 -1.16 0.00 0.00 32.46 26.56 1xrd n ARG 3 CO 0.00 0.00 0.00 -0.89 -1.93 0.00 0.00 177.63 174.81 1xrd n ILE 4 N -3.10 0.00 0.00 0.55 2.08 0.29 -1.46 119.36 117.72 1xrd n ILE 4 Ca -0.17 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.14 1xrd n ILE 4 Cb 0.59 -1.77 0.00 0.00 -0.75 0.00 0.00 39.64 37.72 1xrd n ILE 4 CO 0.00 0.00 0.00 1.87 0.56 0.00 0.00 176.55 178.98 1xrd n TRP 5 N -2.26 0.00 0.13 1.39 -0.00 0.06 -4.80 117.44 111.95 1xrd n TRP 5 Ca -0.17 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.33 1xrd n TRP 5 Cb 0.63 0.00 0.30 0.00 -0.00 0.00 0.00 31.31 32.25 1xrd n TRP 5 CO 0.00 0.00 0.00 1.96 -0.00 0.00 0.00 177.69 179.65 1xrd h GLN 6 N 0.97 0.16 -5.31 5.87 4.20 -1.47 -3.48 115.11 116.05 1xrd h GLN 6 Ca 0.00 -0.06 -0.01 0.00 0.06 0.00 0.00 58.65 58.63 1xrd h GLN 6 Cb 0.00 -0.01 0.00 0.00 0.30 0.00 0.00 27.48 27.77 1xrd h GLN 6 CO 0.00 0.48 -0.62 1.28 -0.67 0.00 0.00 178.83 179.31 1xrd n LEU 7 N -4.11 -7.75 -1.57 1.46 4.77 -1.03 -3.26 117.00 105.51 1xrd n LEU 7 Ca -0.01 0.67 -0.15 0.00 -0.03 0.00 0.00 56.01 56.48 1xrd n LEU 7 Cb 0.41 -3.32 -0.06 0.00 -2.33 0.00 0.00 43.42 38.12 1xrd n LEU 7 CO 0.40 -2.43 -0.15 0.49 -1.33 0.00 0.00 177.39 174.37 1xrd n PHE 8 N -0.11 -0.41 -0.00 -1.77 3.72 -1.26 -4.85 117.46 112.77 1xrd n PHE 8 Ca 0.09 0.00 -0.12 0.00 -0.05 0.00 0.00 57.45 57.37 1xrd n PHE 8 Cb 0.39 -2.85 -0.10 0.00 -0.94 0.00 0.00 39.48 35.98 1xrd n PHE 8 CO 0.00 0.00 0.00 0.22 -0.05 0.00 0.00 176.76 176.93 1xrd h ASP 9 N 0.00 -0.07 -0.45 4.37 3.58 -1.88 -3.24 116.42 118.73 1xrd h ASP 9 Ca -0.32 -0.55 0.13 0.00 0.42 0.00 0.00 57.03 56.72 1xrd h ASP 9 Cb 1.03 0.02 -0.02 0.00 1.72 0.00 0.00 39.33 42.08 1xrd h ASP 9 CO 0.45 0.56 0.34 -0.65 -2.88 0.00 0.00 179.24 177.06 1xrd h PRO 10 N -0.74 0.00 0.00 0.28 0.11 -1.88 0.96 132.00 130.73 1xrd h PRO 10 Ca -0.01 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.10 1xrd h PRO 10 Cb 0.61 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.72 1xrd h PRO 10 CO 0.01 0.00 0.00 -2.13 -0.21 0.00 0.00 178.00 175.67 1xrd n ARG 11 N -4.29 0.00 -0.14 1.05 0.63 -1.22 -0.25 116.66 112.43 1xrd n ARG 11 Ca 0.08 0.37 0.04 0.00 -0.92 0.00 0.00 57.85 57.42 1xrd n ARG 11 Cb 0.54 -1.28 0.34 0.00 0.45 0.00 0.00 32.46 32.52 1xrd n ARG 11 CO 0.00 0.00 0.00 1.96 -2.51 0.00 0.00 177.63 177.08 1xrd h GLN 12 N 0.00 0.75 -0.29 -0.14 4.20 -1.57 -1.08 115.11 116.98 1xrd h GLN 12 Ca 0.00 -0.05 -0.02 0.00 0.06 0.00 0.00 58.65 58.64 1xrd h GLN 12 Cb 0.00 -0.17 -0.01 0.00 0.30 0.00 0.00 27.48 27.60 1xrd h GLN 12 CO 0.00 0.50 0.09 0.00 -0.67 0.00 0.00 178.83 178.74 1xrd h ALA 13 N 1.62 0.38 -0.26 3.87 0.00 -0.86 -1.41 119.26 122.60 1xrd h ALA 13 Ca 0.26 -0.16 -0.08 0.00 0.00 0.00 0.00 54.91 54.93 1xrd h ALA 13 Cb 0.06 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1xrd h ALA 13 CO -0.07 0.02 -0.17 -0.07 0.00 0.00 0.00 179.25 178.96 1xrd h LEU 14 N 0.31 0.45 -1.25 0.00 3.38 -0.08 -1.81 115.31 116.30 1xrd h LEU 14 Ca 0.09 -0.13 -0.08 0.00 0.09 0.00 0.00 57.88 57.86 1xrd h LEU 14 Cb 0.26 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.87 1xrd h LEU 14 CO -0.00 0.65 -0.36 0.58 0.09 0.00 0.00 178.44 179.40 1xrd h VAL 15 N 0.42 1.13 -0.07 1.22 2.07 -0.96 -1.65 116.25 118.42 1xrd h VAL 15 Ca 0.07 -1.28 -0.16 0.00 0.82 0.00 0.00 66.70 66.15 1xrd h VAL 15 Cb 0.55 1.71 0.01 0.00 -1.52 0.00 0.00 31.29 32.04 1xrd h VAL 15 CO 0.04 0.35 -0.58 1.23 0.02 0.00 0.00 177.57 178.63 1xrd h GLY 16 N 1.28 0.56 0.76 2.17 0.00 -0.47 -1.58 103.07 105.80 1xrd h GLY 16 Ca -0.00 -0.86 -0.04 0.00 0.00 0.00 0.00 47.33 46.43 1xrd h GLY 16 CO 0.05 0.76 -0.37 1.41 0.00 0.00 0.00 176.54 178.39 1xrd h LEU 17 N 0.08 -0.87 -0.38 3.11 3.38 -1.20 0.20 115.31 119.63 1xrd h LEU 17 Ca -0.05 0.03 0.05 0.00 0.09 0.00 0.00 57.88 58.00 1xrd h LEU 17 Cb 1.24 0.22 -0.05 0.00 0.09 0.00 0.00 40.66 42.17 1xrd h LEU 17 CO 0.12 -0.55 0.10 0.00 0.09 0.00 0.00 178.44 178.20 1xrd h ALA 18 N -1.38 0.43 0.09 1.53 0.00 -1.44 0.22 119.26 118.71 1xrd h ALA 18 Ca -0.10 0.06 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 1xrd h ALA 18 Cb 0.79 0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.64 1xrd h ALA 18 CO 0.17 -0.30 -0.04 1.15 0.00 0.00 0.00 179.25 180.23 1xrd h THR 19 N 0.24 1.09 -0.58 0.00 2.02 -1.33 -1.32 112.91 113.03 1xrd h THR 19 Ca 0.18 -0.66 0.02 0.00 0.77 0.00 0.00 66.41 66.72 1xrd h THR 19 Cb 0.19 1.51 -0.03 0.00 -1.74 0.00 0.00 68.15 68.08 1xrd h THR 19 CO -0.22 0.16 0.38 0.15 0.37 0.00 0.00 175.52 176.37 1xrd h PHE 20 N -0.42 0.70 0.54 3.16 3.04 -0.44 -0.24 116.94 123.28 1xrd h PHE 20 Ca -0.01 0.02 -0.03 0.00 3.98 0.00 0.00 57.97 61.93 1xrd h PHE 20 Cb 0.35 -0.24 0.01 0.00 2.56 0.00 0.00 35.95 38.63 1xrd h PHE 20 CO 0.02 0.43 -0.26 1.25 -2.02 0.00 0.00 178.31 177.73 1xrd h LEU 21 N 0.74 -0.62 -0.71 0.59 6.46 -0.46 -1.54 115.31 119.78 1xrd h LEU 21 Ca 0.22 0.02 0.10 0.00 -0.12 0.00 0.00 57.88 58.10 1xrd h LEU 21 Cb -0.03 0.16 -0.08 0.00 -0.73 0.00 0.00 40.66 39.99 1xrd h LEU 21 CO -0.05 -0.27 0.33 0.15 -0.62 0.00 0.00 178.44 177.98 1xrd h PHE 22 N -1.07 0.59 -0.05 1.25 3.57 -1.14 0.42 116.94 120.51 1xrd h PHE 22 Ca -0.07 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.45 1xrd h PHE 22 Cb 0.56 -0.16 -0.00 0.00 2.79 0.00 0.00 35.95 39.14 1xrd h PHE 22 CO 0.02 0.19 0.01 -0.39 -2.23 0.00 0.00 178.31 175.90 1xrd h VAL 23 N 0.56 1.21 -0.47 1.41 -1.51 -1.11 -1.50 116.25 114.84 1xrd h VAL 23 Ca 0.36 -0.65 0.00 0.00 -1.23 0.00 0.00 66.70 65.18 1xrd h VAL 23 Cb 0.42 1.54 -0.02 0.00 -2.13 0.00 0.00 31.29 31.10 1xrd h VAL 23 CO -0.30 0.18 0.29 0.25 -1.23 0.00 0.00 177.57 176.76 1xrd h LEU 24 N -0.16 0.55 -1.04 4.19 6.46 -0.93 -1.43 115.31 122.96 1xrd h LEU 24 Ca 0.02 -0.04 0.01 0.00 -0.12 0.00 0.00 57.88 57.75 1xrd h LEU 24 Cb 0.27 -0.14 -0.05 0.00 -0.73 0.00 0.00 40.66 40.02 1xrd h LEU 24 CO 0.00 0.42 0.65 0.00 -0.62 0.00 0.00 178.44 178.90 1xrd h ALA 25 N 1.15 1.30 -0.62 1.25 0.00 -0.88 -1.30 119.26 120.16 1xrd h ALA 25 Ca 0.17 -0.07 -0.06 0.00 0.00 0.00 0.00 54.91 54.95 1xrd h ALA 25 Cb -0.04 -0.40 -0.03 0.00 0.00 0.00 0.00 17.79 17.33 1xrd h ALA 25 CO -0.03 0.65 0.17 -0.07 0.00 0.00 0.00 179.25 179.96 1xrd h LEU 26 N 1.33 0.92 0.64 0.00 3.38 -0.78 0.12 115.31 120.93 1xrd h LEU 26 Ca 0.36 -0.22 -0.03 0.00 0.09 0.00 0.00 57.88 58.08 1xrd h LEU 26 Cb -0.16 -0.24 0.01 0.00 0.09 0.00 0.00 40.66 40.36 1xrd h LEU 26 CO -0.08 0.90 -0.31 -0.07 0.09 0.00 0.00 178.44 178.98 1xrd h LEU 27 N 0.90 -0.73 0.10 1.67 4.07 -0.67 0.70 115.31 121.34 1xrd h LEU 27 Ca 0.20 -0.01 -0.00 0.00 0.08 0.00 0.00 57.88 58.14 1xrd h LEU 27 Cb 0.33 0.19 0.00 0.00 1.08 0.00 0.00 40.66 42.26 1xrd h LEU 27 CO -0.00 -0.43 -0.05 0.16 -1.08 0.00 0.00 178.44 177.05 1xrd h ILE 28 N -1.02 0.93 -0.88 1.22 -0.00 -1.26 -1.64 117.51 114.86 1xrd h ILE 28 Ca -0.09 -0.08 0.08 0.00 -0.00 0.00 0.00 64.86 64.77 1xrd h ILE 28 Cb 0.70 0.98 -0.06 0.00 -0.00 0.00 0.00 36.82 38.44 1xrd h ILE 28 CO 0.15 0.02 0.57 -0.74 -0.00 0.00 0.00 178.15 178.15 1xrd h HIS 29 N -0.17 0.97 -0.27 0.16 2.76 -0.79 -0.09 115.15 117.72 1xrd h HIS 29 Ca -0.01 0.03 -0.06 0.00 -2.20 0.00 0.00 60.37 58.12 1xrd h HIS 29 Cb 0.13 -0.32 -0.02 0.00 1.55 0.00 0.00 27.41 28.76 1xrd h HIS 29 CO -0.06 0.48 -0.08 0.35 -1.30 0.00 0.00 177.93 177.32 1xrd h PHE 30 N 0.93 0.46 -0.13 5.26 3.04 -0.43 0.12 116.94 126.18 1xrd h PHE 30 Ca 0.39 -0.06 -0.08 0.00 3.98 0.00 0.00 57.97 62.20 1xrd h PHE 30 Cb 0.30 -0.13 0.00 0.00 2.56 0.00 0.00 35.95 38.68 1xrd h PHE 30 CO -0.00 0.52 -0.24 0.97 -2.02 0.00 0.00 178.31 177.54 1xrd h ILE 31 N 0.41 1.37 0.29 1.41 2.10 -0.09 0.75 117.51 123.75 1xrd h ILE 31 Ca 0.08 -1.50 -0.01 0.00 1.08 0.00 0.00 64.86 64.51 1xrd h ILE 31 Cb 0.41 2.02 0.00 0.00 -1.09 0.00 0.00 36.82 38.16 1xrd h ILE 31 CO 0.02 0.44 -0.14 -0.07 -1.08 0.00 0.00 178.15 177.32 1xrd h LEU 32 N -0.01 -0.33 -0.92 2.19 3.38 -1.14 -0.04 115.31 118.44 1xrd h LEU 32 Ca 0.01 -0.16 0.05 0.00 0.09 0.00 0.00 57.88 57.87 1xrd h LEU 32 Cb 0.82 0.09 -0.06 0.00 0.09 0.00 0.00 40.66 41.60 1xrd h LEU 32 CO 0.05 -0.01 0.59 0.25 0.09 0.00 0.00 178.44 179.41 1xrd h LEU 33 N -0.67 0.95 -0.02 1.67 6.46 -0.86 0.10 115.31 122.94 1xrd h LEU 33 Ca -0.04 0.00 -0.00 0.00 -0.12 0.00 0.00 57.88 57.72 1xrd h LEU 33 Cb 0.47 -0.20 -0.00 0.00 -0.73 0.00 0.00 40.66 40.20 1xrd h LEU 33 CO 0.07 0.63 0.01 0.77 -0.62 0.00 0.00 178.44 179.29 1xrd h SER 34 N 1.10 0.02 -0.80 1.25 4.64 -0.75 -0.11 113.55 118.90 1xrd h SER 34 Ca 0.39 -0.13 -0.02 0.00 -0.47 0.00 0.00 61.79 61.55 1xrd h SER 34 Cb 0.10 -0.01 -0.04 0.00 -0.31 0.00 0.00 62.40 62.15 1xrd h SER 34 CO -0.15 0.15 0.43 0.74 -0.87 0.00 0.00 176.83 177.13 1xrd h THR 35 N -0.10 1.24 0.27 2.95 2.02 -0.51 0.24 112.91 119.01 1xrd h THR 35 Ca 0.01 -0.62 -0.01 0.00 0.77 0.00 0.00 66.41 66.56 1xrd h THR 35 Cb 0.13 0.18 0.00 0.00 -1.74 0.00 0.00 68.15 66.73 1xrd h THR 35 CO -0.00 0.27 -0.13 -0.08 0.37 0.00 0.00 175.52 175.95 1xrd h GLU 36 N 1.12 -0.35 -0.38 6.66 4.57 -0.65 -1.55 114.58 123.99 1xrd h GLU 36 Ca 0.28 0.02 -0.05 0.00 -1.18 0.00 0.00 59.36 58.44 1xrd h GLU 36 Cb 0.05 0.08 -0.02 0.00 -0.16 0.00 0.00 28.75 28.70 1xrd h GLU 36 CO -0.04 -0.11 0.03 -0.09 -1.18 0.00 0.00 179.01 177.62 1xrd h ARG 37 N -0.54 0.59 0.38 1.92 2.43 -0.91 -0.84 114.38 117.40 1xrd h ARG 37 Ca -0.04 -0.12 -0.02 0.00 -0.81 0.00 0.00 59.98 58.99 1xrd h ARG 37 Cb 0.40 -0.09 0.00 0.00 -0.42 0.00 0.00 29.97 29.87 1xrd h ARG 37 CO 0.06 0.59 -0.18 0.35 -1.51 0.00 0.00 179.97 179.28 1xrd h PHE 38 N 0.57 -0.47 0.00 2.20 3.57 -0.36 -1.79 116.94 120.66 1xrd h PHE 38 Ca 0.12 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.61 1xrd h PHE 38 Cb 0.32 0.16 0.00 0.00 2.79 0.00 0.00 35.95 39.21 1xrd h PHE 38 CO 0.01 -0.29 0.01 -0.91 -2.23 0.00 0.00 178.31 174.90 1xrd h ASN 39 N -0.51 0.00 0.00 0.41 2.35 -1.28 0.27 115.58 116.82 1xrd h ASN 39 Ca -0.05 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.70 1xrd h ASN 39 Cb 0.39 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.76 1xrd h ASN 39 CO 0.09 0.00 0.00 0.79 -1.65 0.00 0.00 177.43 176.66 1xrd n TRP 40 N -2.68 0.00 0.26 1.19 7.02 -0.32 -0.01 117.44 122.89 1xrd n TRP 40 Ca -0.02 0.00 0.14 0.00 -1.02 0.00 0.00 57.50 56.60 1xrd n TRP 40 Cb 0.07 -0.20 0.70 0.00 -2.42 0.00 0.00 31.31 29.45 1xrd n TRP 40 CO 0.00 0.00 0.00 1.37 -2.02 0.00 0.00 177.69 177.04 1xrd h LEU 41 N 0.00 0.00 0.46 -0.99 8.10 -1.28 0.13 115.31 121.73 1xrd h LEU 41 Ca 0.00 0.00 -0.02 0.00 0.11 0.00 0.00 57.88 57.97 1xrd h LEU 41 Cb 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 40.22 1xrd h LEU 41 CO 0.00 0.00 -0.22 -0.33 -4.11 0.00 0.00 178.44 173.78 1xrd h GLU 42 N 0.00 -0.60 0.00 0.17 4.39 -0.46 -3.46 114.58 114.62 1xrd h GLU 42 Ca 0.00 0.04 0.00 0.00 0.34 0.00 0.00 59.36 59.74 1xrd h GLU 42 Cb 0.12 0.14 0.00 0.00 -0.10 0.00 0.00 28.75 28.90 1xrd h GLU 42 CO 0.00 -0.30 0.00 0.41 -1.16 0.00 0.00 179.01 177.96 1xrd n GLY 43 N -0.68 0.00 0.28 -3.84 0.00 -0.78 -4.94 105.19 95.24 1xrd n GLY 43 Ca -0.11 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.06 1xrd n GLY 43 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xrd h ALA 44 N 0.00 1.27 -0.16 4.61 0.00 -0.12 0.29 119.26 125.14 1xrd h ALA 44 Ca 0.00 -0.06 -0.18 0.00 0.00 0.00 0.00 54.91 54.67 1xrd h ALA 44 Cb 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 17.78 1xrd h ALA 44 CO 0.00 0.09 -0.63 1.03 0.00 0.00 0.00 179.25 179.73 1xrd h SER 45 N 0.00 0.65 0.51 0.00 0.87 -1.16 -3.25 113.55 111.18 1xrd h SER 45 Ca -0.00 -0.38 -0.29 0.00 -1.23 0.00 0.00 61.79 59.89 1xrd h SER 45 Cb 0.24 -0.19 -0.04 0.00 -0.44 0.00 0.00 62.40 61.97 1xrd h SER 45 CO 0.01 1.12 -1.63 0.71 -0.53 0.00 0.00 176.83 176.51 1xrd h THR 46 N 0.42 0.96 -3.62 2.23 1.35 -1.63 -3.50 112.91 109.12 1xrd h THR 46 Ca -0.01 -2.77 0.00 0.00 -0.55 0.00 0.00 66.41 63.08 1xrd h THR 46 Cb 1.20 2.52 0.00 0.00 -1.73 0.00 0.00 68.15 70.14 1xrd h THR 46 CO 0.12 0.63 -0.26 1.17 -0.25 0.00 0.00 175.52 176.93 1xrd n LYS 47 N -3.17 -0.95 0.00 4.72 4.81 0.95 -5.07 118.16 119.45 1xrd n LYS 47 Ca -0.16 1.12 0.00 0.00 -0.87 0.00 0.00 58.31 58.40 1xrd n LYS 47 Cb 1.04 -2.37 0.00 0.00 0.02 0.00 0.00 35.03 33.72 1xrd n LYS 47 CO 0.00 0.00 0.00 -0.35 1.17 0.00 0.00 177.40 178.22 1xrd n PRO 48 N 0.06 -0.52 -1.36 1.64 -0.04 -1.25 -4.94 135.00 128.59 1xrd n PRO 48 Ca 0.01 0.00 0.17 0.00 -0.04 0.00 0.00 63.50 63.64 1xrd n PRO 48 Cb 0.03 0.00 -0.06 0.00 -0.04 0.00 0.00 33.50 33.43 1xrd n PRO 48 CO 0.00 0.00 0.00 1.55 -0.04 0.00 0.00 175.50 177.01 1xrd n VAL 49 N -2.05 0.00 0.00 0.52 3.14 -1.26 -5.01 118.33 113.67 1xrd n VAL 49 Ca 0.00 0.33 0.00 0.00 -2.96 0.00 0.00 64.34 61.71 1xrd n VAL 49 Cb 0.00 -0.77 0.00 0.00 -1.06 0.00 0.00 33.84 32.01 1xrd n VAL 49 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1xrd n GLN 50 N -4.04 0.00 -2.57 1.45 3.00 -1.26 -5.04 117.38 108.91 1xrd n GLN 50 Ca -0.02 0.00 -0.42 0.00 -0.01 0.00 0.00 57.00 56.55 1xrd n GLN 50 Cb 0.66 0.00 -0.02 0.00 0.00 0.00 0.00 30.24 30.89 1xrd n GLN 50 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.06 178.05 1xrd s THR 51 N -1.41 4.01 -2.52 5.09 2.01 -1.26 -5.33 115.64 116.23 1xrd s THR 51 Ca 0.00 -1.21 0.28 0.00 0.31 0.00 0.00 61.69 61.07 1xrd s THR 51 Cb 0.00 -5.11 0.54 0.00 0.01 0.00 0.00 72.50 67.94 1xrd s THR 51 CO 0.00 -1.97 1.73 -1.54 -0.69 0.00 0.00 174.62 172.15