#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1occ n GLU 2 N 0.00 0.00 -1.34 -4.13 0.28 -1.26 -5.08 120.64 109.11 1occ n GLU 2 Ca 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.00 1occ n GLU 2 Cb 0.00 -0.23 0.00 0.00 1.43 0.00 0.00 31.44 32.64 1occ n GLU 2 CO 0.00 0.00 0.00 -1.71 -0.16 0.00 0.00 177.13 175.26 1occ n ASN 3 N 0.00 -1.79 -2.14 -1.84 4.05 -1.26 -5.05 115.26 107.23 1occ n ASN 3 Ca 0.00 0.00 -0.00 0.00 0.45 0.00 0.00 54.58 55.03 1occ n ASN 3 Cb 0.00 -0.90 0.05 0.00 1.23 0.00 0.00 39.78 40.16 1occ n ASN 3 CO 0.00 0.00 0.00 -2.11 -3.05 0.00 0.00 177.26 172.10 1occ n ARG 4 N -0.06 1.24 0.23 1.20 1.85 -1.26 -4.80 116.66 115.06 1occ n ARG 4 Ca 0.00 -2.99 0.06 0.00 -1.00 0.00 0.00 57.85 53.92 1occ n ARG 4 Cb 0.00 -1.07 0.53 0.00 -1.05 0.00 0.00 32.46 30.87 1occ n ARG 4 CO 0.00 0.00 0.00 -0.39 -0.01 0.00 0.00 177.63 177.23 1occ h VAL 5 N 5.55 1.08 -0.66 8.89 -1.51 -2.00 -1.89 116.25 125.72 1occ h VAL 5 Ca -0.12 -0.59 0.04 0.00 -1.23 0.00 0.00 66.70 64.80 1occ h VAL 5 Cb 1.51 1.32 -0.04 0.00 -2.13 0.00 0.00 31.29 31.95 1occ h VAL 5 CO 0.19 0.17 0.44 0.00 -1.23 0.00 0.00 177.57 177.13 1occ h ALA 6 N 1.83 1.65 -0.11 5.19 0.00 -1.99 0.44 119.26 126.27 1occ h ALA 6 Ca -0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 54.91 54.83 1occ h ALA 6 Cb 0.31 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.88 1occ h ALA 6 CO 0.02 0.28 -0.11 0.93 0.00 0.00 0.00 179.25 180.36 1occ h GLU 7 N 0.77 0.27 -0.44 0.00 5.08 -1.72 -2.94 114.58 115.60 1occ h GLU 7 Ca 0.27 -0.14 -0.08 0.00 -1.00 0.00 0.00 59.36 58.40 1occ h GLU 7 Cb 0.10 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.34 1occ h GLU 7 CO -0.08 0.68 -0.06 0.87 -1.00 0.00 0.00 179.01 179.42 1occ h LYS 8 N -0.14 0.76 -0.08 2.33 1.79 -1.15 -0.54 116.57 119.54 1occ h LYS 8 Ca 0.02 -0.23 0.03 0.00 -2.18 0.00 0.00 60.65 58.28 1occ h LYS 8 Cb 0.64 -0.08 -0.03 0.00 -1.58 0.00 0.00 32.23 31.19 1occ h LYS 8 CO 0.03 0.81 -0.08 1.96 -1.08 0.00 0.00 179.45 181.09 1occ h GLN 9 N 0.70 -0.09 -0.51 3.15 4.20 -0.23 0.16 115.11 122.47 1occ h GLN 9 Ca 0.13 0.01 0.03 0.00 0.06 0.00 0.00 58.65 58.88 1occ h GLN 9 Cb 0.52 0.02 -0.04 0.00 0.30 0.00 0.00 27.48 28.29 1occ h GLN 9 CO 0.03 -0.06 0.29 0.87 -0.67 0.00 0.00 178.83 179.28 1occ h LYS 10 N -0.10 0.55 -0.56 1.46 1.57 -1.27 0.23 116.57 118.45 1occ h LYS 10 Ca 0.06 -0.03 0.02 0.00 -1.87 0.00 0.00 60.65 58.82 1occ h LYS 10 Cb 0.18 -0.12 -0.03 0.00 0.08 0.00 0.00 32.23 32.34 1occ h LYS 10 CO -0.14 0.36 0.35 1.25 -0.57 0.00 0.00 179.45 180.70 1occ h LEU 11 N 0.56 0.59 0.00 2.94 6.46 -0.50 -1.96 115.31 123.40 1occ h LEU 11 Ca 0.22 -0.01 0.00 0.00 -0.12 0.00 0.00 57.88 57.97 1occ h LEU 11 Cb 0.08 -0.14 0.00 0.00 -0.73 0.00 0.00 40.66 39.87 1occ h LEU 11 CO -0.12 0.42 -0.02 -0.26 -0.62 0.00 0.00 178.44 177.84 1occ h PHE 12 N 0.71 0.00 0.00 1.25 0.04 -0.10 -3.14 116.94 115.70 1occ h PHE 12 Ca 0.21 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.98 1occ h PHE 12 Cb -0.03 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.12 1occ h PHE 12 CO -0.05 0.00 -0.52 1.04 -0.60 0.00 0.00 178.31 178.19 1occ n GLN 13 N -2.79 0.05 -1.68 1.51 6.02 0.76 -4.92 117.38 116.34 1occ n GLN 13 Ca 0.04 0.01 -0.47 0.00 -0.01 0.00 0.00 57.00 56.57 1occ n GLN 13 Cb 0.49 -1.53 -0.04 0.00 1.02 0.00 0.00 30.24 30.18 1occ n GLN 13 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 1occ n GLU 14 N -1.59 2.20 -1.16 -1.09 2.13 -0.76 -4.84 120.64 115.52 1occ n GLU 14 Ca 0.05 0.80 -0.36 0.00 0.66 0.00 0.00 57.16 58.32 1occ n GLU 14 Cb 0.35 -2.63 -0.03 0.00 0.27 0.00 0.00 31.44 29.40 1occ n GLU 14 CO 0.00 0.00 0.00 -3.47 -0.41 0.00 0.00 177.13 173.25 1occ n ASP 15 N 5.66 4.41 -1.08 4.31 2.03 -1.26 -4.54 116.55 126.08 1occ n ASP 15 Ca 0.21 -2.58 0.09 0.00 0.52 0.00 0.00 54.79 53.03 1occ n ASP 15 Cb 0.30 -1.28 0.26 0.00 -0.72 0.00 0.00 41.12 39.68 1occ n ASP 15 CO 0.00 0.00 0.00 -0.46 -1.92 0.00 0.00 177.20 174.82 1occ n ASN 16 N 5.64 3.14 -2.35 1.67 2.04 -1.26 -4.93 115.26 119.21 1occ n ASN 16 Ca 0.53 -2.00 -0.19 0.00 -0.44 0.00 0.00 54.58 52.47 1occ n ASN 16 Cb 0.29 -0.39 -0.01 0.00 -2.53 0.00 0.00 39.78 37.13 1occ n ASN 16 CO 0.00 0.00 0.00 0.61 -0.44 0.00 0.00 177.26 177.43 1occ n GLY 17 N 1.43 -0.34 3.80 4.83 0.00 -1.26 -4.98 105.19 108.67 1occ n GLY 17 Ca 0.20 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.89 1occ n GLY 17 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1occ s LEU 18 N -5.87 3.99 0.36 0.99 1.43 -1.26 -5.09 118.68 113.22 1occ s LEU 18 Ca 0.00 0.19 -0.25 0.00 -1.03 0.00 0.00 54.13 53.03 1occ s LEU 18 Cb 0.00 -2.33 -0.09 0.00 0.03 0.00 0.00 46.19 43.80 1occ s LEU 18 CO 0.00 0.27 1.06 -2.16 0.23 0.00 0.00 176.35 175.75 1occ s PRO 19 N -1.76 4.30 0.40 1.29 0.04 -1.26 -4.67 135.00 133.35 1occ s PRO 19 Ca 0.23 1.58 0.24 0.00 0.04 0.00 0.00 61.00 63.09 1occ s PRO 19 Cb -0.12 -2.72 1.29 0.00 0.04 0.00 0.00 34.50 32.99 1occ s PRO 19 CO 0.15 -0.03 1.65 -0.24 0.04 0.00 0.00 177.00 178.56 1occ h VAL 20 N 2.44 0.21 0.00 -0.36 3.04 -1.98 0.32 116.25 119.92 1occ h VAL 20 Ca -0.48 -0.06 0.00 0.00 -1.01 0.00 0.00 66.70 65.15 1occ h VAL 20 Cb 1.21 0.01 0.00 0.00 -2.01 0.00 0.00 31.29 30.51 1occ h VAL 20 CO 0.64 0.03 0.00 0.00 -1.01 0.00 0.00 177.57 177.23 1occ n HIS 21 N -4.84 0.00 0.00 3.17 1.44 -1.26 -2.85 115.22 110.89 1occ n HIS 21 Ca 0.34 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 56.05 1occ n HIS 21 Cb 1.23 0.00 0.00 0.00 0.12 0.00 0.00 29.99 31.34 1occ n HIS 21 CO 0.00 0.00 0.00 1.28 -2.81 0.00 0.00 176.34 174.81 1occ n LEU 22 N -0.61 0.00 0.31 2.39 4.77 0.97 -4.72 117.00 120.11 1occ n LEU 22 Ca 0.03 -0.00 0.12 0.00 -0.03 0.00 0.00 56.01 56.13 1occ n LEU 22 Cb 0.02 0.00 0.59 0.00 -2.33 0.00 0.00 43.42 41.70 1occ n LEU 22 CO 0.03 0.00 1.10 0.11 -1.33 0.00 0.00 177.39 177.29 1occ h LYS 23 N 0.00 0.00 -0.54 3.23 1.79 -0.94 -2.70 116.57 117.41 1occ h LYS 23 Ca 0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 1occ h LYS 23 Cb 0.00 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.65 1occ h LYS 23 CO 0.00 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.78 1occ n GLY 24 N -1.32 1.55 0.00 3.86 0.00 -1.26 -4.83 105.19 103.20 1occ n GLY 24 Ca -0.01 -0.56 0.00 0.00 0.00 0.00 0.00 46.02 45.46 1occ n GLY 24 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1occ n GLY 25 N 1.14 0.62 0.11 -0.02 0.00 -1.02 -4.76 105.19 101.25 1occ n GLY 25 Ca 0.17 -2.15 -0.15 0.00 0.00 0.00 0.00 46.02 43.89 1occ n GLY 25 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1occ h ALA 26 N 0.00 0.45 -0.79 4.61 0.00 -1.98 -3.34 119.26 118.21 1occ h ALA 26 Ca 0.00 -1.26 -0.02 0.00 0.00 0.00 0.00 54.91 53.64 1occ h ALA 26 Cb 0.00 0.40 -0.04 0.00 0.00 0.00 0.00 17.79 18.15 1occ h ALA 26 CO 0.00 1.31 0.42 1.79 0.00 0.00 0.00 179.25 182.76 1occ h THR 27 N 0.05 1.23 -0.72 0.00 1.35 -1.97 -1.37 112.91 111.48 1occ h THR 27 Ca -0.28 -0.60 0.10 0.00 -0.55 0.00 0.00 66.41 65.08 1occ h THR 27 Cb 2.01 0.19 -0.08 0.00 -1.73 0.00 0.00 68.15 68.54 1occ h THR 27 CO 0.12 0.27 0.34 0.44 -0.25 0.00 0.00 175.52 176.44 1occ h ASP 28 N 1.10 0.43 -0.13 5.36 5.19 -1.86 0.16 116.42 126.67 1occ h ASP 28 Ca 0.28 0.07 -0.01 0.00 -0.62 0.00 0.00 57.03 56.74 1occ h ASP 28 Cb 0.05 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 39.55 1occ h ASP 28 CO -0.04 0.23 0.03 -1.13 -3.12 0.00 0.00 179.24 175.21 1occ h ASN 29 N 0.57 0.20 -0.42 6.45 -1.24 -1.49 -0.43 115.58 119.23 1occ h ASN 29 Ca 0.36 -0.25 -0.04 0.00 0.71 0.00 0.00 56.30 57.09 1occ h ASN 29 Cb 0.41 -0.05 -0.02 0.00 0.73 0.00 0.00 38.32 39.39 1occ h ASN 29 CO -0.29 0.40 0.12 0.16 -1.29 0.00 0.00 177.43 176.52 1occ h ILE 30 N -0.00 1.22 -0.43 2.57 3.07 -0.49 -1.39 117.51 122.07 1occ h ILE 30 Ca 0.04 -0.76 0.08 0.00 1.55 0.00 0.00 64.86 65.77 1occ h ILE 30 Cb 0.28 0.93 -0.07 0.00 -0.27 0.00 0.00 36.82 37.69 1occ h ILE 30 CO 0.00 0.27 0.04 -0.07 -1.05 0.00 0.00 178.15 177.34 1occ h LEU 31 N 0.53 -0.09 0.09 0.16 3.38 -0.64 0.88 115.31 119.61 1occ h LEU 31 Ca 0.13 0.09 0.02 0.00 0.09 0.00 0.00 57.88 58.21 1occ h LEU 31 Cb 0.29 0.14 -0.04 0.00 0.09 0.00 0.00 40.66 41.14 1occ h LEU 31 CO -0.00 -0.01 -0.30 0.22 0.09 0.00 0.00 178.44 178.43 1occ h TYR 32 N 0.16 -0.82 -0.52 1.13 3.20 -0.67 -0.32 116.97 119.13 1occ h TYR 32 Ca 0.21 0.02 -0.04 0.00 3.14 0.00 0.00 58.73 62.07 1occ h TYR 32 Cb 0.29 0.35 -0.02 0.00 1.54 0.00 0.00 36.73 38.89 1occ h TYR 32 CO -0.25 -0.40 0.18 0.00 -1.64 0.00 0.00 178.16 176.04 1occ h ARG 33 N -0.50 0.76 0.14 1.82 3.08 -0.68 0.87 114.38 119.87 1occ h ARG 33 Ca 0.04 -0.13 -0.01 0.00 0.07 0.00 0.00 59.98 59.96 1occ h ARG 33 Cb 0.55 -0.13 0.00 0.00 0.08 0.00 0.00 29.97 30.47 1occ h ARG 33 CO -0.20 0.65 -0.07 0.28 -1.07 0.00 0.00 179.97 179.57 1occ h VAL 34 N 0.75 0.96 0.22 2.04 2.07 -0.46 0.11 116.25 121.94 1occ h VAL 34 Ca 0.18 -0.43 0.01 0.00 0.82 0.00 0.00 66.70 67.27 1occ h VAL 34 Cb 0.20 1.23 -0.03 0.00 -1.52 0.00 0.00 31.29 31.17 1occ h VAL 34 CO -0.01 0.10 -0.37 0.74 0.02 0.00 0.00 177.57 178.06 1occ h THR 35 N -0.40 0.25 -0.94 2.57 2.02 -0.79 -0.29 112.91 115.33 1occ h THR 35 Ca -0.02 0.00 0.11 0.00 0.77 0.00 0.00 66.41 67.27 1occ h THR 35 Cb 0.32 0.25 -0.08 0.00 -1.74 0.00 0.00 68.15 66.89 1occ h THR 35 CO 0.03 0.00 0.57 0.24 0.37 0.00 0.00 175.52 176.74 1occ h MET 36 N -0.66 0.89 0.41 6.66 2.07 -0.73 -0.93 114.93 122.63 1occ h MET 36 Ca 0.01 -0.05 -0.02 0.00 -2.07 0.00 0.00 59.70 57.56 1occ h MET 36 Cb 0.65 -0.20 0.00 0.00 -1.87 0.00 0.00 31.60 30.18 1occ h MET 36 CO -0.15 0.59 -0.20 1.15 1.07 0.00 0.00 176.91 179.37 1occ h THR 37 N 0.92 0.56 -0.60 2.22 2.02 -0.37 -1.96 112.91 115.70 1occ h THR 37 Ca 0.47 -0.38 0.10 0.00 0.77 0.00 0.00 66.41 67.37 1occ h THR 37 Cb 0.46 0.74 -0.08 0.00 -1.74 0.00 0.00 68.15 67.53 1occ h THR 37 CO -0.27 0.07 0.19 -0.07 0.37 0.00 0.00 175.52 175.81 1occ h LEU 38 N -0.79 0.13 0.18 2.58 3.38 -0.65 -0.07 115.31 120.08 1occ h LEU 38 Ca -0.06 0.09 -0.00 0.00 0.09 0.00 0.00 57.88 58.00 1occ h LEU 38 Cb 0.53 0.10 -0.01 0.00 0.09 0.00 0.00 40.66 41.38 1occ h LEU 38 CO 0.09 0.08 -0.13 0.00 0.09 0.00 0.00 178.44 178.58 1occ h LEU 40 N -0.31 0.34 0.38 0.00 3.38 -1.02 0.89 115.31 118.97 1occ h LEU 40 Ca -0.01 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 57.85 1occ h LEU 40 Cb 0.27 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.93 1occ h LEU 40 CO 0.00 0.34 -0.25 1.23 0.09 0.00 0.00 178.44 179.85 1occ h GLY 41 N 0.31 -0.65 -0.12 0.83 0.00 -0.89 0.84 103.07 103.40 1occ h GLY 41 Ca 0.09 0.28 0.10 0.00 0.00 0.00 0.00 47.33 47.80 1occ h GLY 41 CO -0.01 -0.25 -0.19 -1.33 0.00 0.00 0.00 176.54 174.76 1occ h GLY 42 N -0.62 0.20 0.76 4.60 0.00 -0.35 0.62 103.07 108.29 1occ h GLY 42 Ca -0.04 0.25 0.09 0.00 0.00 0.00 0.00 47.33 47.64 1occ h GLY 42 CO 0.03 -0.21 0.56 -0.84 0.00 0.00 0.00 176.54 176.08 1occ h THR 43 N -0.08 0.97 -0.08 4.70 2.02 -0.38 0.35 112.91 120.41 1occ h THR 43 Ca 0.24 -0.30 -0.02 0.00 0.77 0.00 0.00 66.41 67.10 1occ h THR 43 Cb 0.45 0.03 -0.00 0.00 -1.74 0.00 0.00 68.15 66.89 1occ h THR 43 CO -0.56 0.16 -0.04 -0.07 0.37 0.00 0.00 175.52 175.38 1occ h LEU 44 N 0.86 0.18 -0.63 2.58 3.38 0.25 -2.20 115.31 119.73 1occ h LEU 44 Ca 0.40 -0.41 0.08 0.00 0.09 0.00 0.00 57.88 58.04 1occ h LEU 44 Cb 0.40 -0.05 -0.06 0.00 0.09 0.00 0.00 40.66 41.04 1occ h LEU 44 CO -0.17 0.55 0.30 0.22 0.09 0.00 0.00 178.44 179.43 1occ h TYR 45 N -0.19 0.53 -0.51 1.13 3.20 0.14 -1.70 116.97 119.58 1occ h TYR 45 Ca 0.02 0.03 0.01 0.00 3.14 0.00 0.00 58.73 61.92 1occ h TYR 45 Cb 0.48 -0.15 -0.03 0.00 1.54 0.00 0.00 36.73 38.58 1occ h TYR 45 CO 0.07 0.21 0.33 0.66 -1.64 0.00 0.00 178.16 177.78 1occ h SER 46 N 0.53 0.56 -0.88 -2.11 4.64 -0.28 -1.38 113.55 114.65 1occ h SER 46 Ca 0.30 -0.01 0.06 0.00 -0.47 0.00 0.00 61.79 61.67 1occ h SER 46 Cb 0.29 -0.14 -0.06 0.00 -0.31 0.00 0.00 62.40 62.19 1occ h SER 46 CO -0.24 0.41 0.57 -0.07 -0.87 0.00 0.00 176.83 176.63 1occ h LEU 47 N 0.67 0.89 -0.14 5.97 4.07 -0.69 -1.62 115.31 124.46 1occ h LEU 47 Ca 0.19 0.00 -0.00 0.00 0.08 0.00 0.00 57.88 58.15 1occ h LEU 47 Cb -0.06 -0.19 -0.01 0.00 1.08 0.00 0.00 40.66 41.49 1occ h LEU 47 CO -0.05 0.58 0.08 0.22 -1.08 0.00 0.00 178.44 178.18 1occ h TYR 48 N 1.01 0.19 -0.99 1.13 3.20 -0.56 -1.52 116.97 119.43 1occ h TYR 48 Ca 0.37 -0.00 0.07 0.00 3.14 0.00 0.00 58.73 62.31 1occ h TYR 48 Cb 0.17 -0.06 -0.07 0.00 1.54 0.00 0.00 36.73 38.31 1occ h TYR 48 CO -0.00 0.19 0.64 0.00 -1.64 0.00 0.00 178.16 177.35 1occ h LEU 50 N 1.14 1.00 -0.93 0.00 3.38 -1.02 0.14 115.31 119.03 1occ h LEU 50 Ca 0.43 -0.45 -0.04 0.00 0.09 0.00 0.00 57.88 57.90 1occ h LEU 50 Cb 0.19 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.63 1occ h LEU 50 CO -0.17 1.24 0.26 1.23 0.09 0.00 0.00 178.44 181.09 1occ h GLY 51 N 0.77 1.12 0.77 0.83 0.00 -0.78 -0.53 103.07 105.25 1occ h GLY 51 Ca 0.07 -0.61 -0.03 0.00 0.00 0.00 0.00 47.33 46.77 1occ h GLY 51 CO 0.09 0.57 -0.01 -0.25 0.00 0.00 0.00 176.54 176.94 1occ h TRP 52 N 1.02 0.28 0.00 5.60 7.01 -0.77 -3.14 115.95 125.95 1occ h TRP 52 Ca 0.23 -0.05 0.00 0.00 2.11 0.00 0.00 58.89 61.18 1occ h TRP 52 Cb 0.22 -0.07 0.00 0.00 -2.10 0.00 0.00 29.16 27.21 1occ h TRP 52 CO 0.02 0.51 0.00 0.00 -2.79 0.00 0.00 178.44 176.18 1occ h ALA 53 N 0.74 1.00 0.00 2.65 0.00 -0.30 -3.11 119.26 120.24 1occ h ALA 53 Ca 0.04 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 1occ h ALA 53 Cb 0.40 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 1occ h ALA 53 CO 0.01 0.00 -0.17 0.77 0.00 0.00 0.00 179.25 179.86 1occ h SER 54 N 0.00 0.00 -3.54 0.00 0.02 -1.05 -3.44 113.55 105.54 1occ h SER 54 Ca 0.00 0.00 -0.52 0.00 -0.84 0.00 0.00 61.79 60.43 1occ h SER 54 Cb 0.55 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.06 1occ h SER 54 CO 0.00 0.17 -0.04 -0.36 -1.14 0.00 0.00 176.83 175.46 1occ s PHE 55 N -4.66 3.41 -2.00 3.45 0.08 -1.18 -5.12 117.98 111.96 1occ s PHE 55 Ca -0.04 0.99 0.08 0.00 0.12 0.00 0.00 56.93 58.09 1occ s PHE 55 Cb 0.16 -2.36 0.48 0.00 -0.57 0.00 0.00 43.02 40.73 1occ s PHE 55 CO 0.70 0.21 0.94 -2.30 -0.10 0.00 0.00 175.22 174.66