#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s5f s PRO 2 N 0.00 4.75 0.02 -2.82 0.04 -1.26 -4.96 135.00 130.77 1s5f s PRO 2 Ca 0.00 1.53 0.25 0.00 0.04 0.00 0.00 61.00 62.82 1s5f s PRO 2 Cb 0.00 -3.17 0.52 0.00 0.04 0.00 0.00 34.50 31.89 1s5f s PRO 2 CO 0.00 0.40 1.43 1.04 0.04 0.00 0.00 177.00 179.91 1s5f n GLN 3 N 1.24 0.04 -3.85 4.56 1.13 -1.26 -4.94 117.38 114.30 1s5f n GLN 3 Ca -0.01 0.01 -0.05 0.00 -1.94 0.00 0.00 57.00 55.01 1s5f n GLN 3 Cb 0.47 -1.53 0.02 0.00 0.11 0.00 0.00 30.24 29.31 1s5f n GLN 3 CO 0.00 0.00 0.00 0.54 -1.44 0.00 0.00 177.06 176.16 1s5f s ASN 4 N -3.18 -0.02 0.27 1.08 2.20 -1.26 -5.05 114.94 108.98 1s5f s ASN 4 Ca 0.10 -0.77 -0.01 0.00 -0.94 0.00 0.00 52.86 51.24 1s5f s ASN 4 Cb 0.17 0.60 0.36 0.00 -2.00 0.00 0.00 41.25 40.38 1s5f s ASN 4 CO 0.69 -1.17 1.78 -0.29 -2.94 0.00 0.00 177.10 175.17 1s5f h ILE 5 N 2.00 1.24 -0.99 0.54 2.10 -1.96 -2.48 117.51 117.95 1s5f h ILE 5 Ca -0.28 -0.96 0.01 0.00 1.08 0.00 0.00 64.86 64.71 1s5f h ILE 5 Cb 1.23 0.84 -0.05 0.00 -1.09 0.00 0.00 36.82 37.75 1s5f h ILE 5 CO 0.36 0.34 0.64 0.74 -1.08 0.00 0.00 178.15 179.15 1s5f h THR 6 N 0.74 1.26 -0.55 2.19 2.02 -2.00 -2.37 112.91 114.20 1s5f h THR 6 Ca 0.15 -0.49 -0.10 0.00 0.77 0.00 0.00 66.41 66.74 1s5f h THR 6 Cb 0.41 -0.19 -0.02 0.00 -1.74 0.00 0.00 68.15 66.62 1s5f h THR 6 CO 0.01 0.25 -0.05 0.44 0.37 0.00 0.00 175.52 176.55 1s5f h ASP 7 N 1.35 0.99 -0.28 4.18 5.19 -1.92 -3.03 116.42 122.89 1s5f h ASP 7 Ca 0.36 -0.33 0.03 0.00 -0.62 0.00 0.00 57.03 56.47 1s5f h ASP 7 Cb -0.14 -0.27 -0.03 0.00 0.18 0.00 0.00 39.33 39.08 1s5f h ASP 7 CO -0.08 1.08 0.11 0.25 -3.12 0.00 0.00 179.24 177.48 1s5f h LEU 8 N 0.88 0.13 -1.04 1.55 5.85 -0.99 -2.92 115.31 118.78 1s5f h LEU 8 Ca 0.15 0.02 -0.06 0.00 0.84 0.00 0.00 57.88 58.84 1s5f h LEU 8 Cb 0.61 0.01 -0.02 0.00 0.37 0.00 0.00 40.66 41.62 1s5f h LEU 8 CO 0.04 0.11 0.06 0.00 -0.34 0.00 0.00 178.44 178.31 1s5f n ALA 10 N -2.47 1.69 0.59 0.00 0.00 -1.11 -2.38 120.51 116.83 1s5f n ALA 10 Ca 0.03 -0.01 0.13 0.00 0.00 0.00 0.00 53.44 53.59 1s5f n ALA 10 Cb 0.25 -1.29 0.43 0.00 0.00 0.00 0.00 19.45 18.84 1s5f n ALA 10 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1s5f n GLU 11 N -1.72 0.24 -4.97 0.00 1.02 -1.00 -4.80 120.64 109.40 1s5f n GLU 11 Ca 0.03 0.25 -0.32 0.00 -0.02 0.00 0.00 57.16 57.10 1s5f n GLU 11 Cb 0.19 -1.81 -0.14 0.00 -0.02 0.00 0.00 31.44 29.67 1s5f n GLU 11 CO 0.00 0.00 0.00 0.71 1.18 0.00 0.00 177.13 179.02 1s5f s TYR 12 N -3.14 2.58 0.22 -0.32 2.02 -1.00 -5.04 117.35 112.66 1s5f s TYR 12 Ca 0.09 -0.25 -0.02 0.00 -0.37 0.00 0.00 57.07 56.52 1s5f s TYR 12 Cb 0.12 -1.57 0.22 0.00 -0.40 0.00 0.00 41.96 40.33 1s5f s TYR 12 CO 0.55 0.13 1.61 1.25 -1.57 0.00 0.00 175.55 177.53 1s5f h HIS 13 N 5.26 0.75 -0.83 2.71 -0.00 -1.87 -3.36 115.15 117.82 1s5f h HIS 13 Ca -0.46 -0.19 -0.49 0.00 -0.00 0.00 0.00 60.37 59.23 1s5f h HIS 13 Cb 1.14 -0.17 -0.27 0.00 -0.00 0.00 0.00 27.41 28.11 1s5f h HIS 13 CO 0.47 0.89 0.43 0.27 -0.00 0.00 0.00 177.93 179.99 1s5f n ASN 14 N -4.07 4.66 -4.28 3.26 2.04 -1.26 -4.96 115.26 110.65 1s5f n ASN 14 Ca -0.01 -3.72 -0.15 0.00 -0.44 0.00 0.00 54.58 50.26 1s5f n ASN 14 Cb 0.48 -0.79 -0.10 0.00 -2.53 0.00 0.00 39.78 36.83 1s5f n ASN 14 CO 0.00 0.00 0.00 0.42 -0.44 0.00 0.00 177.26 177.24 1s5f s THR 15 N -3.83 1.06 0.19 5.53 -4.23 -1.26 -2.31 115.64 110.79 1s5f s THR 15 Ca 0.56 -2.04 -0.08 0.00 -1.18 0.00 0.00 61.69 58.94 1s5f s THR 15 Cb 0.47 -2.08 -0.01 0.00 1.34 0.00 0.00 72.50 72.22 1s5f s THR 15 CO 0.04 -0.55 0.30 0.00 -0.54 0.00 0.00 174.62 173.87 1s5f s GLN 16 N -3.81 1.24 -0.11 3.99 -2.07 -0.83 -4.92 119.66 113.15 1s5f s GLN 16 Ca 0.22 -1.27 -0.03 0.00 -1.82 0.00 0.00 55.36 52.46 1s5f s GLN 16 Cb 0.04 0.38 -0.03 0.00 -1.09 0.00 0.00 33.01 32.30 1s5f s GLN 16 CO 0.04 -0.46 0.03 0.42 -1.32 0.00 0.00 175.29 174.00 1s5f s ILE 17 N -4.01 4.52 -0.12 3.63 -1.09 -1.26 -2.07 121.20 120.81 1s5f s ILE 17 Ca 0.22 -0.16 -0.01 0.00 -2.23 0.00 0.00 60.65 58.47 1s5f s ILE 17 Cb 0.03 -2.94 -0.02 0.00 -1.58 0.00 0.00 42.46 37.95 1s5f s ILE 17 CO 0.04 0.58 -0.09 -1.00 -1.23 0.00 0.00 174.94 173.23 1s5f s HIS 18 N -0.64 2.89 -0.39 3.97 3.76 -0.91 -4.99 115.29 118.98 1s5f s HIS 18 Ca 0.11 -0.36 -0.12 0.00 -0.15 0.00 0.00 55.06 54.54 1s5f s HIS 18 Cb -0.12 -1.83 0.03 0.00 1.11 0.00 0.00 32.58 31.78 1s5f s HIS 18 CO 0.02 -0.01 0.23 0.99 -0.85 0.00 0.00 174.74 175.13 1s5f s THR 19 N 0.01 4.71 -0.22 1.30 2.01 -1.26 -1.78 115.64 120.41 1s5f s THR 19 Ca -0.02 -0.86 -0.10 0.00 0.31 0.00 0.00 61.69 61.02 1s5f s THR 19 Cb -0.14 -3.65 -0.19 0.00 0.01 0.00 0.00 72.50 68.54 1s5f s THR 19 CO 0.03 -0.28 -0.00 0.18 -0.69 0.00 0.00 174.62 173.86 1s5f n LEU 20 N 5.03 2.39 -4.10 4.42 7.99 -0.49 -5.01 117.00 127.22 1s5f n LEU 20 Ca -0.12 0.20 -0.39 0.00 -0.01 0.00 0.00 56.01 55.69 1s5f n LEU 20 Cb 0.46 -0.96 -0.01 0.00 -0.11 0.00 0.00 43.42 42.80 1s5f n LEU 20 CO 0.38 0.68 -0.24 0.59 -1.51 0.00 0.00 177.39 177.29 1s5f n ASN 21 N -3.83 -2.42 -3.62 -1.43 4.13 -0.39 -4.93 115.26 102.77 1s5f n ASN 21 Ca -0.41 -1.20 -0.10 0.00 1.68 0.00 0.00 54.58 54.55 1s5f n ASN 21 Cb 0.91 -1.45 -0.06 0.00 -1.54 0.00 0.00 39.78 37.64 1s5f n ASN 21 CO 0.00 0.00 0.00 -0.62 0.28 0.00 0.00 177.26 176.92 1s5f s ASP 22 N -3.83 -0.43 0.74 6.41 2.15 -0.88 -4.92 116.67 115.91 1s5f s ASP 22 Ca 0.33 0.73 -0.12 0.00 0.43 0.00 0.00 52.55 53.92 1s5f s ASP 22 Cb -0.18 0.71 0.04 0.00 -0.30 0.00 0.00 42.92 43.19 1s5f s ASP 22 CO 0.90 -0.21 1.11 -1.59 -0.17 0.00 0.00 175.17 175.21 1s5f s LYS 23 N -0.17 2.33 0.02 4.34 -2.85 -1.26 -2.06 119.74 120.08 1s5f s LYS 23 Ca 0.02 1.32 -0.30 0.00 -1.00 0.00 0.00 55.97 56.00 1s5f s LYS 23 Cb -0.04 -1.90 -0.07 0.00 -2.06 0.00 0.00 37.83 33.77 1s5f s LYS 23 CO -0.04 -1.61 1.56 0.42 0.10 0.00 0.00 175.35 175.79 1s5f s ILE 24 N -2.62 3.37 0.18 3.79 1.01 -1.26 -4.71 121.20 120.97 1s5f s ILE 24 Ca 0.65 0.74 0.05 0.00 0.00 0.00 0.00 60.65 62.09 1s5f s ILE 24 Cb -0.20 -3.48 -0.13 0.00 0.01 0.00 0.00 42.46 38.66 1s5f s ILE 24 CO 0.50 -0.01 1.41 0.15 0.00 0.00 0.00 174.94 176.99 1s5f h PHE 25 N 8.36 0.17 -2.32 3.97 3.57 -1.49 -3.47 116.94 125.74 1s5f h PHE 25 Ca -0.40 -0.09 -0.08 0.00 3.53 0.00 0.00 57.97 60.93 1s5f h PHE 25 Cb 1.19 -0.02 -0.21 0.00 2.79 0.00 0.00 35.95 39.69 1s5f h PHE 25 CO 0.79 0.90 -0.00 -1.54 -2.23 0.00 0.00 178.31 176.22 1s5f s SER 26 N -6.87 -0.58 -0.03 0.41 1.04 -1.00 -4.97 113.70 101.69 1s5f s SER 26 Ca -0.02 0.99 0.06 0.00 0.48 0.00 0.00 55.95 57.46 1s5f s SER 26 Cb 0.11 0.98 -0.01 0.00 0.10 0.00 0.00 66.02 67.20 1s5f s SER 26 CO 0.81 -0.31 -0.23 -0.47 0.98 0.00 0.00 173.24 174.02 1s5f s TYR 27 N -0.16 2.12 -0.04 5.02 5.04 -1.26 -1.90 117.35 126.17 1s5f s TYR 27 Ca -0.04 -0.51 -0.01 0.00 -2.44 0.00 0.00 57.07 54.08 1s5f s TYR 27 Cb -0.03 -1.38 0.03 0.00 0.35 0.00 0.00 41.96 40.92 1s5f s TYR 27 CO 0.03 -0.11 0.03 0.99 -1.34 0.00 0.00 175.55 175.14 1s5f s THR 28 N -0.33 0.06 0.05 4.34 2.01 -0.27 -4.99 115.64 116.52 1s5f s THR 28 Ca 0.03 0.23 0.04 0.00 0.31 0.00 0.00 61.69 62.31 1s5f s THR 28 Cb -0.11 -0.23 -0.02 0.00 0.01 0.00 0.00 72.50 72.15 1s5f s THR 28 CO 0.01 0.16 -0.13 -1.83 -0.69 0.00 0.00 174.62 172.15 1s5f s GLU 29 N 1.55 0.79 -0.01 4.92 -1.05 -1.26 -0.35 118.70 123.28 1s5f s GLU 29 Ca -0.03 -0.81 0.06 0.00 -0.15 0.00 0.00 54.97 54.04 1s5f s GLU 29 Cb -0.13 -0.76 -0.01 0.00 -0.44 0.00 0.00 34.13 32.79 1s5f s GLU 29 CO -0.03 0.18 -0.18 0.45 0.95 0.00 0.00 175.26 176.62 1s5f s SER 30 N -1.41 2.17 0.00 0.83 0.15 -0.87 -5.00 113.70 109.56 1s5f s SER 30 Ca -0.02 -0.33 0.20 0.00 0.70 0.00 0.00 55.95 56.50 1s5f s SER 30 Cb -0.09 -0.24 0.16 0.00 -1.71 0.00 0.00 66.02 64.14 1s5f s SER 30 CO 0.01 0.23 1.14 0.00 1.20 0.00 0.00 173.24 175.82 1s5f n LEU 31 N 2.63 2.68 -4.75 3.45 -0.00 -1.26 -3.18 117.00 116.57 1s5f n LEU 31 Ca -0.15 -1.00 -0.38 0.00 -0.00 0.00 0.00 56.01 54.48 1s5f n LEU 31 Cb 0.54 -0.00 0.04 0.00 -0.00 0.00 0.00 43.42 43.99 1s5f n LEU 31 CO 0.24 0.46 0.97 0.00 -0.00 0.00 0.00 177.39 179.06 1s5f s ALA 32 N -1.68 2.82 0.22 1.47 0.00 -1.26 -4.83 121.76 118.50 1s5f s ALA 32 Ca 0.24 1.30 -0.32 0.00 0.00 0.00 0.00 51.96 53.18 1s5f s ALA 32 Cb 0.17 -3.55 -0.13 0.00 0.00 0.00 0.00 23.12 19.61 1s5f s ALA 32 CO 0.25 -1.33 1.57 0.41 0.00 0.00 0.00 175.76 176.66 1s5f n GLY 33 N 0.71 1.17 2.66 0.00 0.00 -1.26 -1.98 105.19 106.48 1s5f n GLY 33 Ca 0.10 0.56 -0.04 0.00 0.00 0.00 0.00 46.02 46.64 1s5f n GLY 33 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1s5f n LYS 34 N 2.87 -1.37 -2.81 1.61 4.01 -1.26 -4.80 118.16 116.40 1s5f n LYS 34 Ca 0.13 0.56 -0.00 0.00 -0.51 0.00 0.00 58.31 58.49 1s5f n LYS 34 Cb 0.33 -4.68 0.06 0.00 -0.51 0.00 0.00 35.03 30.22 1s5f n LYS 34 CO 0.00 0.00 0.00 0.54 -1.11 0.00 0.00 177.40 176.83 1s5f n ARG 35 N -0.74 1.67 -2.78 1.97 5.12 -0.84 -4.98 116.66 116.09 1s5f n ARG 35 Ca -0.04 -3.19 -0.43 0.00 -1.93 0.00 0.00 57.85 52.26 1s5f n ARG 35 Cb 0.41 -1.32 -0.01 0.00 -1.16 0.00 0.00 32.46 30.37 1s5f n ARG 35 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 1s5f s GLU 36 N -3.25 3.82 0.34 5.56 8.01 -1.20 -4.41 118.70 127.56 1s5f s GLU 36 Ca 0.25 -1.91 0.02 0.00 0.01 0.00 0.00 54.97 53.34 1s5f s GLU 36 Cb 0.34 -5.18 -0.01 0.00 -4.31 0.00 0.00 34.13 24.97 1s5f s GLU 36 CO -0.05 -1.96 0.40 0.00 0.01 0.00 0.00 175.26 173.65 1s5f s MET 37 N 3.17 1.87 0.11 1.61 0.23 -1.19 -4.30 119.30 120.79 1s5f s MET 37 Ca 0.43 -1.89 0.04 0.00 -1.03 0.00 0.00 55.69 53.24 1s5f s MET 37 Cb -0.01 0.39 -0.04 0.00 -1.53 0.00 0.00 34.83 33.64 1s5f s MET 37 CO -0.03 -0.74 -0.11 0.00 -2.03 0.00 0.00 175.02 172.10 1s5f s ALA 38 N -3.18 1.28 -0.17 3.16 0.00 -1.18 -2.05 121.76 119.62 1s5f s ALA 38 Ca 0.35 -1.28 -0.04 0.00 0.00 0.00 0.00 51.96 50.99 1s5f s ALA 38 Cb 0.01 0.01 0.09 0.00 0.00 0.00 0.00 23.12 23.22 1s5f s ALA 38 CO 0.24 -0.01 0.27 0.42 0.00 0.00 0.00 175.76 176.67 1s5f s ILE 39 N -2.54 -0.42 0.08 0.00 1.01 0.52 -1.29 121.20 118.56 1s5f s ILE 39 Ca 0.09 0.09 0.03 0.00 0.00 0.00 0.00 60.65 60.86 1s5f s ILE 39 Cb -0.02 -0.58 -0.04 0.00 0.01 0.00 0.00 42.46 41.82 1s5f s ILE 39 CO 0.01 -0.03 0.06 0.27 0.00 0.00 0.00 174.94 175.25 1s5f s ILE 40 N 2.41 4.45 0.14 2.92 -4.36 -0.65 -1.11 121.20 124.99 1s5f s ILE 40 Ca 0.05 -0.78 0.08 0.00 -0.26 0.00 0.00 60.65 59.74 1s5f s ILE 40 Cb -0.14 -3.13 -0.04 0.00 1.25 0.00 0.00 42.46 40.40 1s5f s ILE 40 CO -0.11 0.14 -0.19 0.42 0.24 0.00 0.00 174.94 175.45 1s5f s THR 41 N -1.36 1.72 0.42 8.37 -4.23 -0.80 -1.46 115.64 118.30 1s5f s THR 41 Ca 0.28 -1.75 0.08 0.00 -1.18 0.00 0.00 61.69 59.12 1s5f s THR 41 Cb -0.12 -1.69 -0.02 0.00 1.34 0.00 0.00 72.50 72.01 1s5f s THR 41 CO 0.21 -0.23 0.36 -0.36 -0.54 0.00 0.00 174.62 174.06 1s5f s PHE 42 N -1.71 2.65 0.26 3.99 0.40 -0.69 -1.25 117.98 121.63 1s5f s PHE 42 Ca 0.11 -0.52 0.29 0.00 -0.60 0.00 0.00 56.93 56.21 1s5f s PHE 42 Cb -0.07 -2.14 1.30 0.00 0.51 0.00 0.00 43.02 42.61 1s5f s PHE 42 CO 0.05 -0.11 1.98 1.57 0.70 0.00 0.00 175.22 179.41 1s5f h LYS 43 N 1.05 0.00 0.00 0.44 2.10 -1.90 -1.82 116.57 116.45 1s5f h LYS 43 Ca -0.41 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.24 1s5f h LYS 43 Cb 1.27 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.60 1s5f h LYS 43 CO 0.59 0.13 0.00 0.27 -2.00 0.00 0.00 179.45 178.43 1s5f n ASN 44 N -3.39 0.00 0.00 7.07 2.04 -1.26 -4.90 115.26 114.82 1s5f n ASN 44 Ca -0.01 -0.46 0.00 0.00 -0.44 0.00 0.00 54.58 53.67 1s5f n ASN 44 Cb 0.31 -0.09 0.00 0.00 -2.53 0.00 0.00 39.78 37.48 1s5f n ASN 44 CO 0.00 0.00 0.00 0.61 -0.44 0.00 0.00 177.26 177.43 1s5f n GLY 45 N 0.38 2.11 3.68 4.83 0.00 -0.68 -5.03 105.19 110.47 1s5f n GLY 45 Ca 0.14 0.00 -0.48 0.00 0.00 0.00 0.00 46.02 45.68 1s5f n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s5f n ALA 46 N -1.72 0.89 -2.47 4.61 0.00 -1.26 -4.77 120.51 115.79 1s5f n ALA 46 Ca 0.00 0.35 -0.31 0.00 0.00 0.00 0.00 53.44 53.47 1s5f n ALA 46 Cb 0.00 -2.42 -0.13 0.00 0.00 0.00 0.00 19.45 16.90 1s5f n ALA 46 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 1s5f s THR 47 N 2.97 2.92 0.01 0.00 2.01 -1.26 -1.70 115.64 120.59 1s5f s THR 47 Ca 0.89 -1.04 -0.06 0.00 0.31 0.00 0.00 61.69 61.79 1s5f s THR 47 Cb -0.72 -2.21 -0.00 0.00 0.01 0.00 0.00 72.50 69.57 1s5f s THR 47 CO 0.48 0.40 0.10 -0.36 -0.69 0.00 0.00 174.62 174.55 1s5f s PHE 48 N -0.88 0.10 0.10 4.92 0.08 -0.54 -4.06 117.98 117.69 1s5f s PHE 48 Ca 0.14 -0.24 0.08 0.00 0.12 0.00 0.00 56.93 57.03 1s5f s PHE 48 Cb -0.11 -0.08 -0.03 0.00 -0.57 0.00 0.00 43.02 42.23 1s5f s PHE 48 CO 0.04 -0.27 -0.20 1.14 -0.10 0.00 0.00 175.22 175.83 1s5f s GLN 49 N -1.47 1.10 -0.54 0.44 -2.07 -0.70 -1.64 119.66 114.78 1s5f s GLN 49 Ca -0.15 -1.13 -0.17 0.00 -1.82 0.00 0.00 55.36 52.10 1s5f s GLN 49 Cb -0.08 -1.33 0.10 0.00 -1.09 0.00 0.00 33.01 30.62 1s5f s GLN 49 CO 0.01 0.31 0.56 0.08 -1.32 0.00 0.00 175.29 174.93 1s5f s VAL 50 N -1.16 5.04 0.35 3.63 1.01 -0.41 -0.42 120.40 128.44 1s5f s VAL 50 Ca 0.05 -1.13 -0.24 0.00 0.00 0.00 0.00 61.98 60.66 1s5f s VAL 50 Cb -0.10 -4.35 -0.14 0.00 0.00 0.00 0.00 36.38 31.79 1s5f s VAL 50 CO 0.04 -0.89 0.55 -0.62 0.00 0.00 0.00 175.10 174.18 1s5f n GLU 51 N 5.71 0.49 -1.66 2.72 1.02 -1.26 -3.09 120.64 124.58 1s5f n GLU 51 Ca -0.11 0.18 -0.47 0.00 -0.02 0.00 0.00 57.16 56.73 1s5f n GLU 51 Cb 0.42 -1.38 -0.05 0.00 -0.02 0.00 0.00 31.44 30.42 1s5f n GLU 51 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1s5f n VAL 52 N -0.51 0.02 -1.63 2.62 0.31 -1.26 -4.89 118.33 113.00 1s5f n VAL 52 Ca 0.13 -0.00 -0.46 0.00 -0.01 0.00 0.00 64.34 63.99 1s5f n VAL 52 Cb 0.35 -1.42 -0.03 0.00 -0.91 0.00 0.00 33.84 31.82 1s5f n VAL 52 CO 0.00 0.00 0.00 -2.65 -1.32 0.00 0.00 176.83 172.86 1s5f n PRO 53 N 3.38 1.68 -0.72 5.55 -0.02 -1.26 -4.95 135.00 138.66 1s5f n PRO 53 Ca 0.17 0.60 0.00 0.00 -2.02 0.00 0.00 63.50 62.25 1s5f n PRO 53 Cb 0.27 -2.19 0.00 0.00 -0.02 0.00 0.00 33.50 31.56 1s5f n PRO 53 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1s5f n GLY 54 N 2.13 3.61 0.02 -1.23 0.00 -1.26 -5.05 105.19 103.42 1s5f n GLY 54 Ca 0.13 -1.21 0.13 0.00 0.00 0.00 0.00 46.02 45.07 1s5f n GLY 54 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1s5f n SER 55 N -0.96 0.26 0.22 1.61 3.41 -1.26 -2.76 113.62 114.13 1s5f n SER 55 Ca 0.00 0.03 0.10 0.00 -0.26 0.00 0.00 58.87 58.73 1s5f n SER 55 Cb 0.00 -0.16 0.42 0.00 -0.26 0.00 0.00 64.21 64.21 1s5f n SER 55 CO 0.00 0.00 0.00 1.56 -0.16 0.00 0.00 175.04 176.44 1s5f h GLN 56 N 0.11 0.00 -5.75 4.33 7.50 -1.97 -3.45 115.11 115.88 1s5f h GLN 56 Ca 0.00 0.00 -0.60 0.00 0.50 0.00 0.00 58.65 58.55 1s5f h GLN 56 Cb 0.47 0.00 -0.08 0.00 0.05 0.00 0.00 27.48 27.92 1s5f h GLN 56 CO 0.00 0.23 -0.24 -1.01 -1.50 0.00 0.00 178.83 176.30 1s5f s HIS 57 N -3.57 3.58 0.89 2.96 3.76 -1.11 -5.10 115.29 116.70 1s5f s HIS 57 Ca 0.01 0.81 -0.14 0.00 -0.15 0.00 0.00 55.06 55.59 1s5f s HIS 57 Cb 0.10 -2.35 0.15 0.00 1.11 0.00 0.00 32.58 31.58 1s5f s HIS 57 CO 0.64 0.40 1.26 0.96 -0.85 0.00 0.00 174.74 177.15 1s5f s ILE 58 N -0.16 2.01 0.30 0.60 -4.36 -1.26 -4.88 121.20 113.44 1s5f s ILE 58 Ca 0.21 -0.01 0.03 0.00 -0.26 0.00 0.00 60.65 60.62 1s5f s ILE 58 Cb -0.15 -2.99 0.09 0.00 1.25 0.00 0.00 42.46 40.66 1s5f s ILE 58 CO 0.09 0.00 1.76 0.44 0.24 0.00 0.00 174.94 177.47 1s5f h ASP 59 N -1.37 0.47 1.17 4.36 3.32 -1.99 -2.77 116.42 119.61 1s5f h ASP 59 Ca -0.45 -0.14 -0.01 0.00 0.02 0.00 0.00 57.03 56.45 1s5f h ASP 59 Cb 1.28 -0.13 -0.00 0.00 0.22 0.00 0.00 39.33 40.70 1s5f h ASP 59 CO 0.50 0.68 -0.05 0.77 -1.72 0.00 0.00 179.24 179.42 1s5f h SER 60 N 0.43 0.00 1.45 6.45 4.64 -2.04 -2.79 113.55 121.68 1s5f h SER 60 Ca 0.07 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 61.35 1s5f h SER 60 Cb 0.59 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.68 1s5f h SER 60 CO 0.04 0.05 -0.18 1.56 -0.87 0.00 0.00 176.83 177.42 1s5f h GLN 61 N 0.00 0.00 -0.07 4.77 4.20 -1.87 -3.37 115.11 118.77 1s5f h GLN 61 Ca -0.00 0.00 0.03 0.00 0.06 0.00 0.00 58.65 58.74 1s5f h GLN 61 Cb 0.64 0.00 -0.04 0.00 0.30 0.00 0.00 27.48 28.38 1s5f h GLN 61 CO 0.01 0.18 -0.16 0.87 -0.67 0.00 0.00 178.83 179.06 1s5f h LYS 62 N 0.00 -0.22 -0.29 1.46 6.56 -1.56 -0.98 116.57 121.54 1s5f h LYS 62 Ca -0.00 0.02 -0.02 0.00 -1.06 0.00 0.00 60.65 59.58 1s5f h LYS 62 Cb 0.96 0.05 -0.02 0.00 -0.57 0.00 0.00 32.23 32.65 1s5f h LYS 62 CO 0.02 -0.15 0.09 0.87 -2.06 0.00 0.00 179.45 178.23 1s5f h LYS 63 N -0.23 0.41 0.00 3.15 6.56 -1.75 -3.01 116.57 121.70 1s5f h LYS 63 Ca 0.08 -0.05 -0.09 0.00 -1.06 0.00 0.00 60.65 59.53 1s5f h LYS 63 Cb 0.34 -0.08 -0.01 0.00 -0.57 0.00 0.00 32.23 31.91 1s5f h LYS 63 CO -0.21 0.37 -0.41 0.00 -2.06 0.00 0.00 179.45 177.14 1s5f h ALA 64 N 1.69 0.77 -0.08 3.86 0.00 -1.57 -2.05 119.26 121.88 1s5f h ALA 64 Ca 0.10 -0.37 -0.19 0.00 0.00 0.00 0.00 54.91 54.45 1s5f h ALA 64 Cb 0.13 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 17.85 1s5f h ALA 64 CO -0.01 0.51 -0.75 0.82 0.00 0.00 0.00 179.25 179.82 1s5f h ILE 65 N 0.00 1.37 -0.20 0.00 2.04 -1.07 -2.35 117.51 117.30 1s5f h ILE 65 Ca -0.00 -2.15 -0.14 0.00 1.00 0.00 0.00 64.86 63.56 1s5f h ILE 65 Cb 1.23 2.13 -0.01 0.00 -0.74 0.00 0.00 36.82 39.43 1s5f h ILE 65 CO 0.05 0.65 -0.47 -0.33 0.00 0.00 0.00 178.15 178.06 1s5f h GLU 66 N 0.30 0.51 -0.78 2.37 4.39 -1.45 -2.81 114.58 117.11 1s5f h GLU 66 Ca -0.04 -0.29 -0.03 0.00 0.34 0.00 0.00 59.36 59.35 1s5f h GLU 66 Cb 1.34 0.02 -0.04 0.00 -0.10 0.00 0.00 28.75 29.97 1s5f h GLU 66 CO 0.13 0.87 0.37 0.00 -1.16 0.00 0.00 179.01 179.23 1s5f h ARG 67 N 0.41 1.12 -0.26 2.33 3.08 -1.31 -2.60 114.38 117.16 1s5f h ARG 67 Ca 0.02 -0.16 -0.11 0.00 0.07 0.00 0.00 59.98 59.80 1s5f h ARG 67 Cb 0.98 -0.20 -0.01 0.00 0.08 0.00 0.00 29.97 30.81 1s5f h ARG 67 CO 0.09 0.86 -0.31 1.98 -1.07 0.00 0.00 179.97 181.52 1s5f h MET 68 N 1.11 0.53 -0.17 0.04 4.05 -1.23 -0.58 114.93 118.67 1s5f h MET 68 Ca 0.27 -0.23 -0.08 0.00 -0.28 0.00 0.00 59.70 59.39 1s5f h MET 68 Cb 0.11 -0.02 -0.00 0.00 -0.80 0.00 0.00 31.60 30.89 1s5f h MET 68 CO -0.03 0.78 -0.20 0.87 0.23 0.00 0.00 176.91 178.56 1s5f h LYS 69 N 0.46 0.44 -0.66 0.39 1.57 -1.32 -1.20 116.57 116.25 1s5f h LYS 69 Ca 0.06 -0.24 0.14 0.00 -1.87 0.00 0.00 60.65 58.74 1s5f h LYS 69 Cb 0.76 0.01 -0.11 0.00 0.08 0.00 0.00 32.23 32.97 1s5f h LYS 69 CO 0.06 0.82 -0.01 -0.44 -0.57 0.00 0.00 179.45 179.30 1s5f h ASP 70 N 0.08 -0.32 -0.52 0.86 3.32 -1.31 -2.28 116.42 116.25 1s5f h ASP 70 Ca 0.02 0.17 -0.07 0.00 0.02 0.00 0.00 57.03 57.17 1s5f h ASP 70 Cb 0.75 0.30 -0.02 0.00 0.22 0.00 0.00 39.33 40.58 1s5f h ASP 70 CO 0.05 -0.14 0.06 0.74 -1.72 0.00 0.00 179.24 178.23 1s5f h THR 71 N 0.10 1.26 -0.08 0.35 2.02 -0.67 -2.53 112.91 113.35 1s5f h THR 71 Ca 0.35 -0.98 -0.11 0.00 0.77 0.00 0.00 66.41 66.43 1s5f h THR 71 Cb 0.57 0.87 -0.01 0.00 -1.74 0.00 0.00 68.15 67.84 1s5f h THR 71 CO -0.58 0.35 -0.46 -0.07 0.37 0.00 0.00 175.52 175.13 1s5f h LEU 72 N 0.76 0.21 0.11 2.58 3.38 -0.97 -1.20 115.31 120.18 1s5f h LEU 72 Ca 0.16 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.03 1s5f h LEU 72 Cb 0.43 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.13 1s5f h LEU 72 CO 0.01 0.65 -0.05 -0.09 0.09 0.00 0.00 178.44 179.05 1s5f h ARG 73 N 0.16 -0.14 -0.19 1.13 2.43 -1.26 -1.69 114.38 114.81 1s5f h ARG 73 Ca 0.01 0.01 -0.13 0.00 -0.81 0.00 0.00 59.98 59.06 1s5f h ARG 73 Cb 0.88 0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 30.46 1s5f h ARG 73 CO 0.07 0.32 -0.42 0.97 -1.51 0.00 0.00 179.97 179.39 1s5f h ILE 74 N -0.67 1.31 -0.61 1.20 6.09 -1.43 -1.71 117.51 121.68 1s5f h ILE 74 Ca -0.01 -1.59 0.01 0.00 -1.37 0.00 0.00 64.86 61.90 1s5f h ILE 74 Cb 0.52 1.62 -0.03 0.00 0.47 0.00 0.00 36.82 39.40 1s5f h ILE 74 CO 0.02 0.49 0.40 0.00 -3.07 0.00 0.00 178.15 175.99 1s5f h ALA 75 N 1.18 0.78 -0.34 0.18 0.00 -1.27 -2.03 119.26 117.76 1s5f h ALA 75 Ca 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1s5f h ALA 75 Cb 0.90 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.44 1s5f h ALA 75 CO 0.08 0.18 0.18 -0.92 0.00 0.00 0.00 179.25 178.77 1s5f h TYR 76 N 0.81 0.47 -0.14 0.00 3.20 -0.83 -1.60 116.97 118.88 1s5f h TYR 76 Ca 0.23 -0.01 -0.10 0.00 3.14 0.00 0.00 58.73 61.98 1s5f h TYR 76 Cb -0.06 -0.15 -0.01 0.00 1.54 0.00 0.00 36.73 38.05 1s5f h TYR 76 CO -0.04 0.38 -0.38 -0.07 -1.64 0.00 0.00 178.16 176.42 1s5f h LEU 77 N 0.42 0.31 -0.41 2.82 3.38 -1.20 -2.71 115.31 117.92 1s5f h LEU 77 Ca 0.12 -0.12 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1s5f h LEU 77 Cb 0.07 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 40.74 1s5f h LEU 77 CO -0.02 0.66 -0.16 0.35 0.09 0.00 0.00 178.44 179.36 1s5f n THR 78 N -4.05 0.00 -2.76 0.22 -2.24 -0.78 -4.95 114.28 99.72 1s5f n THR 78 Ca -0.01 -0.11 -0.21 0.00 -2.27 0.00 0.00 64.05 61.45 1s5f n THR 78 Cb 0.46 0.17 0.01 0.00 -2.10 0.00 0.00 70.33 68.87 1s5f n THR 78 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1s5f n GLU 79 N -0.72 -3.26 -2.07 -0.78 1.02 -0.67 -4.94 120.64 109.22 1s5f n GLU 79 Ca 0.14 0.86 -0.42 0.00 -0.02 0.00 0.00 57.16 57.72 1s5f n GLU 79 Cb 0.31 -5.61 -0.03 0.00 -0.02 0.00 0.00 31.44 26.10 1s5f n GLU 79 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1s5f s ALA 80 N -3.03 3.66 0.15 0.62 0.00 -0.82 -4.75 121.76 117.59 1s5f s ALA 80 Ca 0.17 1.19 -0.33 0.00 0.00 0.00 0.00 51.96 52.98 1s5f s ALA 80 Cb -0.08 -3.59 -0.13 0.00 0.00 0.00 0.00 23.12 19.32 1s5f s ALA 80 CO 0.21 -0.76 1.63 1.63 0.00 0.00 0.00 175.76 178.47 1s5f n LYS 81 N 4.29 2.29 -3.27 0.00 4.01 -1.26 -4.38 118.16 119.85 1s5f n LYS 81 Ca 0.13 0.83 -0.38 0.00 -0.51 0.00 0.00 58.31 58.37 1s5f n LYS 81 Cb 0.41 -2.62 -0.06 0.00 -0.51 0.00 0.00 35.03 32.25 1s5f n LYS 81 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 1s5f s VAL 82 N 1.22 5.16 -0.04 -0.18 1.01 -0.87 -3.49 120.40 123.20 1s5f s VAL 82 Ca 0.79 1.01 -0.01 0.00 0.00 0.00 0.00 61.98 63.77 1s5f s VAL 82 Cb -0.64 -3.85 -0.00 0.00 0.00 0.00 0.00 36.38 31.89 1s5f s VAL 82 CO 0.38 0.29 -0.02 -0.08 0.00 0.00 0.00 175.10 175.66 1s5f h GLU 83 N 6.86 0.00 -4.78 2.72 4.81 -1.12 -0.89 114.58 122.19 1s5f h GLU 83 Ca -0.40 0.00 -0.27 0.00 -0.13 0.00 0.00 59.36 58.57 1s5f h GLU 83 Cb 1.18 0.00 -0.16 0.00 0.63 0.00 0.00 28.75 30.39 1s5f h GLU 83 CO 0.75 0.00 -0.71 0.15 -0.73 0.00 0.00 179.01 178.47 1s5f s LYS 84 N -1.31 0.84 -0.09 1.92 1.02 -1.12 -1.40 119.74 119.60 1s5f s LYS 84 Ca -0.02 -1.25 0.01 0.00 0.02 0.00 0.00 55.97 54.73 1s5f s LYS 84 Cb 0.00 -0.35 0.02 0.00 -0.52 0.00 0.00 37.83 36.98 1s5f s LYS 84 CO 0.03 0.03 -0.11 -0.51 -0.92 0.00 0.00 175.35 173.87 1s5f s LEU 85 N -2.77 1.49 0.13 3.17 1.43 -0.73 -1.43 118.68 119.96 1s5f s LEU 85 Ca 0.09 -0.32 -0.28 0.00 -1.03 0.00 0.00 54.13 52.59 1s5f s LEU 85 Cb 0.01 -0.87 -0.07 0.00 0.03 0.00 0.00 46.19 45.29 1s5f s LEU 85 CO -0.02 -0.03 0.88 0.00 0.23 0.00 0.00 176.35 177.41 1s5f s VAL 87 N -0.39 0.06 -0.19 0.00 -7.23 -0.88 -0.92 120.40 110.84 1s5f s VAL 87 Ca 0.42 -0.49 -0.29 0.00 -1.81 0.00 0.00 61.98 59.81 1s5f s VAL 87 Cb -0.23 -0.31 -0.00 0.00 0.56 0.00 0.00 36.38 36.40 1s5f s VAL 87 CO 0.28 -0.27 1.12 0.26 -0.31 0.00 0.00 175.10 176.18 1s5f s TRP 88 N -0.90 3.17 -1.90 2.82 0.51 0.30 -1.96 118.94 120.98 1s5f s TRP 88 Ca -0.10 1.30 0.20 0.00 -2.12 0.00 0.00 56.10 55.38 1s5f s TRP 88 Cb -0.06 -3.36 0.60 0.00 -0.81 0.00 0.00 33.47 29.85 1s5f s TRP 88 CO 0.01 -0.94 1.50 0.27 -0.51 0.00 0.00 176.95 177.28 1s5f n ASN 89 N 6.30 3.69 -0.81 2.95 0.23 -0.98 -2.38 115.26 124.26 1s5f n ASN 89 Ca 0.12 -2.05 0.03 0.00 -0.53 0.00 0.00 54.58 52.15 1s5f n ASN 89 Cb 0.46 -0.46 0.13 0.00 -2.08 0.00 0.00 39.78 37.83 1s5f n ASN 89 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1s5f n ASN 90 N 1.41 2.21 -4.00 0.53 6.94 -1.26 -4.86 115.26 116.23 1s5f n ASN 90 Ca 0.23 -2.21 -0.13 0.00 -0.02 0.00 0.00 54.58 52.45 1s5f n ASN 90 Cb 0.60 -0.42 -0.12 0.00 -2.36 0.00 0.00 39.78 37.47 1s5f n ASN 90 CO 0.00 0.00 0.00 -0.54 -1.03 0.00 0.00 177.26 175.69 1s5f s LYS 91 N -1.63 0.40 -0.16 -3.83 1.02 -1.26 -5.11 119.74 109.17 1s5f s LYS 91 Ca 0.19 -0.49 -0.01 0.00 0.02 0.00 0.00 55.97 55.68 1s5f s LYS 91 Cb 0.13 -0.22 -0.01 0.00 -0.52 0.00 0.00 37.83 37.21 1s5f s LYS 91 CO 0.08 0.04 -0.12 0.95 -0.92 0.00 0.00 175.35 175.38 1s5f s THR 92 N -0.90 3.00 0.86 2.17 -4.23 -1.26 -2.66 115.64 112.62 1s5f s THR 92 Ca -0.07 -0.66 -0.12 0.00 -1.18 0.00 0.00 61.69 59.67 1s5f s THR 92 Cb -0.07 -2.28 0.11 0.00 1.34 0.00 0.00 72.50 71.60 1s5f s THR 92 CO -0.00 0.50 1.10 -2.16 -0.54 0.00 0.00 174.62 173.52 1s5f s PRO 93 N 0.73 1.54 0.16 3.99 0.04 -1.26 -5.05 135.00 135.15 1s5f s PRO 93 Ca -0.05 0.61 -0.32 0.00 0.04 0.00 0.00 61.00 61.27 1s5f s PRO 93 Cb -0.15 -1.86 -0.12 0.00 0.04 0.00 0.00 34.50 32.41 1s5f s PRO 93 CO 0.02 -1.99 1.72 0.72 0.04 0.00 0.00 177.00 177.50 1s5f n HIS 94 N -3.68 2.57 -2.93 0.56 8.25 -1.09 -4.58 115.22 114.32 1s5f n HIS 94 Ca 0.07 0.06 -0.40 0.00 -0.26 0.00 0.00 57.72 57.18 1s5f n HIS 94 Cb 0.57 -2.65 -0.05 0.00 1.12 0.00 0.00 29.99 28.97 1s5f n HIS 94 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1s5f s ALA 95 N 1.59 3.36 0.02 -1.41 0.00 -1.00 -1.72 121.76 122.60 1s5f s ALA 95 Ca 0.79 0.36 -0.30 0.00 0.00 0.00 0.00 51.96 52.80 1s5f s ALA 95 Cb -0.56 -3.05 -0.04 0.00 0.00 0.00 0.00 23.12 19.47 1s5f s ALA 95 CO 0.36 0.09 1.12 0.42 0.00 0.00 0.00 175.76 177.75 1s5f s ILE 96 N -0.27 4.37 -0.15 0.00 1.01 0.44 -0.54 121.20 126.05 1s5f s ILE 96 Ca 0.40 1.70 0.09 0.00 0.00 0.00 0.00 60.65 62.84 1s5f s ILE 96 Cb -0.22 -4.09 -0.16 0.00 0.01 0.00 0.00 42.46 38.01 1s5f s ILE 96 CO 0.25 0.11 -0.02 0.00 0.00 0.00 0.00 174.94 175.28 1s5f n ALA 97 N 4.14 1.64 -3.33 9.38 0.00 -0.10 -4.85 120.51 127.39 1s5f n ALA 97 Ca 0.08 -0.89 -0.09 0.00 0.00 0.00 0.00 53.44 52.54 1s5f n ALA 97 Cb 0.48 -0.01 -0.04 0.00 0.00 0.00 0.00 19.45 19.88 1s5f n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1s5f s ALA 98 N -2.35 -0.73 -0.07 0.00 0.00 -0.86 -4.95 121.76 112.79 1s5f s ALA 98 Ca -0.12 -0.46 -0.06 0.00 0.00 0.00 0.00 51.96 51.31 1s5f s ALA 98 Cb 0.05 0.91 0.02 0.00 0.00 0.00 0.00 23.12 24.10 1s5f s ALA 98 CO 0.53 -0.85 0.18 -1.50 0.00 0.00 0.00 175.76 174.13 1s5f s ILE 99 N -3.93 -0.01 0.10 0.00 2.07 -1.26 -1.39 121.20 116.78 1s5f s ILE 99 Ca 0.14 0.02 0.07 0.00 -1.41 0.00 0.00 60.65 59.47 1s5f s ILE 99 Cb -0.01 -0.27 -0.03 0.00 0.13 0.00 0.00 42.46 42.27 1s5f s ILE 99 CO 0.02 0.01 -0.17 -0.94 -1.91 0.00 0.00 174.94 171.95 1s5f s SER 100 N 0.25 2.14 -0.01 4.50 1.04 -0.52 -4.98 113.70 116.13 1s5f s SER 100 Ca -0.01 -0.69 0.02 0.00 0.48 0.00 0.00 55.95 55.75 1s5f s SER 100 Cb -0.03 -0.10 -0.00 0.00 0.10 0.00 0.00 66.02 66.00 1s5f s SER 100 CO -0.01 -0.03 -0.07 -0.04 0.98 0.00 0.00 173.24 174.07 1s5f s MET 101 N -2.00 0.65 -0.25 4.02 1.00 -1.26 -0.66 119.30 120.79 1s5f s MET 101 Ca 0.04 -0.24 -0.29 0.00 0.00 0.00 0.00 55.69 55.20 1s5f s MET 101 Cb -0.09 -0.63 0.17 0.00 0.00 0.00 0.00 34.83 34.28 1s5f s MET 101 CO 0.03 0.12 1.26 0.00 0.00 0.00 0.00 175.02 176.43 1s5f s ALA 102 N -0.00 -2.07 -2.67 3.03 0.00 -1.23 -4.85 121.76 113.97 1s5f s ALA 102 Ca 0.00 1.80 0.27 0.00 0.00 0.00 0.00 51.96 54.03 1s5f s ALA 102 Cb -0.05 -1.31 0.76 0.00 0.00 0.00 0.00 23.12 22.52 1s5f s ALA 102 CO -0.00 -0.25 1.58 0.09 0.00 0.00 0.00 175.76 177.18