#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s5d s PRO 2 N 0.00 3.21 0.00 -2.82 0.04 -1.26 -4.96 135.00 129.21 1s5d s PRO 2 Ca 0.00 1.44 0.18 0.00 0.04 0.00 0.00 61.00 62.66 1s5d s PRO 2 Cb 0.00 -2.00 0.03 0.00 0.04 0.00 0.00 34.50 32.56 1s5d s PRO 2 CO 0.00 -0.93 0.96 1.04 0.04 0.00 0.00 177.00 178.11 1s5d n GLN 3 N -1.76 1.57 -3.76 4.56 6.02 -1.26 -4.97 117.38 117.78 1s5d n GLN 3 Ca 0.10 -1.02 -0.08 0.00 -0.01 0.00 0.00 57.00 55.99 1s5d n GLN 3 Cb 0.52 -1.34 -0.02 0.00 1.02 0.00 0.00 30.24 30.42 1s5d n GLN 3 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1s5d s ASN 4 N -1.96 -0.32 0.31 1.08 2.20 -1.26 -5.06 114.94 109.92 1s5d s ASN 4 Ca 0.16 -0.48 0.06 0.00 -0.94 0.00 0.00 52.86 51.66 1s5d s ASN 4 Cb 0.15 0.68 0.50 0.00 -2.00 0.00 0.00 41.25 40.58 1s5d s ASN 4 CO 0.41 -1.23 1.74 -0.29 -2.94 0.00 0.00 177.10 174.78 1s5d h ILE 5 N 2.03 1.28 -0.31 0.54 2.10 -1.97 -2.04 117.51 119.15 1s5d h ILE 5 Ca -0.23 -1.35 -0.04 0.00 1.08 0.00 0.00 64.86 64.32 1s5d h ILE 5 Cb 1.26 1.54 -0.01 0.00 -1.09 0.00 0.00 36.82 38.52 1s5d h ILE 5 CO 0.28 0.41 0.05 0.74 -1.08 0.00 0.00 178.15 178.55 1s5d h THR 6 N 0.25 1.23 -0.22 2.19 2.02 -1.99 -0.98 112.91 115.41 1s5d h THR 6 Ca 0.03 -0.79 -0.12 0.00 0.77 0.00 0.00 66.41 66.30 1s5d h THR 6 Cb 0.72 1.16 -0.01 0.00 -1.74 0.00 0.00 68.15 68.28 1s5d h THR 6 CO 0.05 0.26 -0.37 0.44 0.37 0.00 0.00 175.52 176.28 1s5d h ASP 7 N 0.33 0.50 -0.46 4.18 3.32 -1.96 -2.43 116.42 119.91 1s5d h ASP 7 Ca 0.09 -0.21 -0.01 0.00 0.02 0.00 0.00 57.03 56.93 1s5d h ASP 7 Cb 0.33 -0.14 -0.02 0.00 0.22 0.00 0.00 39.33 39.72 1s5d h ASP 7 CO 0.01 0.83 0.25 0.25 -1.72 0.00 0.00 179.24 178.85 1s5d h LEU 8 N 0.40 0.57 -0.94 1.55 6.46 -1.22 -2.95 115.31 119.18 1s5d h LEU 8 Ca 0.04 -0.09 0.01 0.00 -0.12 0.00 0.00 57.88 57.72 1s5d h LEU 8 Cb 0.83 -0.14 -0.05 0.00 -0.73 0.00 0.00 40.66 40.57 1s5d h LEU 8 CO 0.07 0.49 0.61 0.00 -0.62 0.00 0.00 178.44 178.99 1s5d n ALA 10 N -2.37 1.47 1.20 0.00 0.00 -0.94 -1.93 120.51 117.93 1s5d n ALA 10 Ca 0.11 0.03 0.14 0.00 0.00 0.00 0.00 53.44 53.71 1s5d n ALA 10 Cb 0.02 -1.25 0.67 0.00 0.00 0.00 0.00 19.45 18.89 1s5d n ALA 10 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1s5d n GLU 11 N -1.82 0.26 -4.40 0.00 1.02 -0.68 -4.85 120.64 110.16 1s5d n GLU 11 Ca 0.02 0.02 -0.28 0.00 -0.02 0.00 0.00 57.16 56.90 1s5d n GLU 11 Cb 0.14 -1.50 -0.13 0.00 -0.02 0.00 0.00 31.44 29.93 1s5d n GLU 11 CO 0.00 0.00 0.00 0.71 1.18 0.00 0.00 177.13 179.02 1s5d s TYR 12 N -2.73 2.25 0.41 -0.32 1.51 -0.81 -5.13 117.35 112.52 1s5d s TYR 12 Ca 0.22 -0.39 -0.13 0.00 -1.01 0.00 0.00 57.07 55.76 1s5d s TYR 12 Cb 0.19 -1.22 -0.07 0.00 -0.11 0.00 0.00 41.96 40.74 1s5d s TYR 12 CO 0.46 0.31 0.81 -3.38 -1.11 0.00 0.00 175.55 172.64 1s5d s HIS 13 N -1.06 3.44 -1.50 2.71 -3.43 -1.26 -4.30 115.29 109.89 1s5d s HIS 13 Ca 0.13 1.19 -0.03 0.00 -0.80 0.00 0.00 55.06 55.55 1s5d s HIS 13 Cb -0.10 -2.55 0.00 0.00 -1.43 0.00 0.00 32.58 28.51 1s5d s HIS 13 CO 0.06 -0.11 0.36 0.09 -2.00 0.00 0.00 174.74 173.13 1s5d n ASN 14 N -1.13 -5.67 -4.52 7.38 4.13 -1.26 -4.97 115.26 109.22 1s5d n ASN 14 Ca 0.04 -0.17 -0.24 0.00 1.68 0.00 0.00 54.58 55.88 1s5d n ASN 14 Cb 0.54 -4.57 -0.09 0.00 -1.54 0.00 0.00 39.78 34.11 1s5d n ASN 14 CO 0.00 0.00 0.00 0.42 0.28 0.00 0.00 177.26 177.96 1s5d s THR 15 N -3.06 2.78 0.11 3.41 -4.23 -1.26 -1.01 115.64 112.38 1s5d s THR 15 Ca 0.18 -2.19 -0.10 0.00 -1.18 0.00 0.00 61.69 58.40 1s5d s THR 15 Cb -0.08 -2.45 0.00 0.00 1.34 0.00 0.00 72.50 71.31 1s5d s THR 15 CO 0.22 -0.35 0.24 0.00 -0.54 0.00 0.00 174.62 174.19 1s5d s GLN 16 N -3.43 0.93 -0.12 3.99 -2.07 -0.10 -4.88 119.66 113.98 1s5d s GLN 16 Ca 0.29 -0.94 -0.15 0.00 -1.82 0.00 0.00 55.36 52.74 1s5d s GLN 16 Cb -0.06 0.37 -0.05 0.00 -1.09 0.00 0.00 33.01 32.19 1s5d s GLN 16 CO 0.16 -0.32 0.36 0.42 -1.32 0.00 0.00 175.29 174.59 1s5d s ILE 17 N -3.87 5.24 -0.17 3.63 -1.09 -1.26 -1.23 121.20 122.45 1s5d s ILE 17 Ca 0.06 0.69 -0.04 0.00 -2.23 0.00 0.00 60.65 59.13 1s5d s ILE 17 Cb 0.04 -3.69 -0.03 0.00 -1.58 0.00 0.00 42.46 37.21 1s5d s ILE 17 CO -0.10 0.41 -0.02 -1.00 -1.23 0.00 0.00 174.94 173.01 1s5d s HIS 18 N 0.20 3.04 -0.32 3.97 3.76 0.11 -4.99 115.29 121.06 1s5d s HIS 18 Ca 0.20 -0.33 -0.10 0.00 -0.15 0.00 0.00 55.06 54.68 1s5d s HIS 18 Cb -0.14 -2.00 -0.01 0.00 1.11 0.00 0.00 32.58 31.54 1s5d s HIS 18 CO 0.07 -0.09 0.17 0.99 -0.85 0.00 0.00 174.74 175.04 1s5d s THR 19 N 0.55 4.77 -0.21 1.30 2.01 -1.26 -1.17 115.64 121.63 1s5d s THR 19 Ca -0.02 -0.37 -0.06 0.00 0.31 0.00 0.00 61.69 61.55 1s5d s THR 19 Cb -0.14 -3.44 -0.11 0.00 0.01 0.00 0.00 72.50 68.82 1s5d s THR 19 CO 0.02 0.05 -0.23 0.18 -0.69 0.00 0.00 174.62 173.95 1s5d n LEU 20 N 5.01 2.12 -4.18 4.42 7.99 -0.42 -5.02 117.00 126.93 1s5d n LEU 20 Ca -0.14 0.11 -0.35 0.00 -0.01 0.00 0.00 56.01 55.63 1s5d n LEU 20 Cb 0.49 -0.66 -0.05 0.00 -0.11 0.00 0.00 43.42 43.09 1s5d n LEU 20 CO 0.34 0.61 -0.34 0.59 -1.51 0.00 0.00 177.39 177.08 1s5d n ASN 21 N -3.59 -0.86 -3.54 -1.43 3.02 -0.05 -4.94 115.26 103.86 1s5d n ASN 21 Ca -0.39 -1.24 -0.15 0.00 -0.03 0.00 0.00 54.58 52.77 1s5d n ASN 21 Cb 0.83 -1.89 -0.05 0.00 -0.61 0.00 0.00 39.78 38.06 1s5d n ASN 21 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1s5d s ASP 22 N -4.12 -0.51 0.72 6.41 2.15 -0.73 -4.89 116.67 115.71 1s5d s ASP 22 Ca 0.16 0.28 -0.11 0.00 0.43 0.00 0.00 52.55 53.30 1s5d s ASP 22 Cb -0.08 0.52 0.03 0.00 -0.30 0.00 0.00 42.92 43.08 1s5d s ASP 22 CO 0.97 -0.72 1.08 -1.59 -0.17 0.00 0.00 175.17 174.74 1s5d s LYS 23 N -2.32 2.59 0.17 4.34 -2.85 -1.26 -0.82 119.74 119.59 1s5d s LYS 23 Ca -0.06 1.13 -0.30 0.00 -1.00 0.00 0.00 55.97 55.74 1s5d s LYS 23 Cb -0.01 -1.94 -0.08 0.00 -2.06 0.00 0.00 37.83 33.74 1s5d s LYS 23 CO -0.00 -1.38 1.32 0.42 0.10 0.00 0.00 175.35 175.80 1s5d s ILE 24 N -2.85 3.29 -0.02 3.79 1.01 -1.26 -4.70 121.20 120.46 1s5d s ILE 24 Ca 0.61 1.02 -0.19 0.00 0.00 0.00 0.00 60.65 62.09 1s5d s ILE 24 Cb -0.16 -3.65 -0.33 0.00 0.01 0.00 0.00 42.46 38.33 1s5d s ILE 24 CO 0.53 0.13 0.89 0.15 0.00 0.00 0.00 174.94 176.64 1s5d h PHE 25 N 5.81 0.71 -3.71 3.97 3.57 -1.16 -3.47 116.94 122.65 1s5d h PHE 25 Ca -0.44 -0.52 -0.16 0.00 3.53 0.00 0.00 57.97 60.39 1s5d h PHE 25 Cb 1.21 -0.03 -0.21 0.00 2.79 0.00 0.00 35.95 39.72 1s5d h PHE 25 CO 0.63 1.44 -0.58 -1.54 -2.23 0.00 0.00 178.31 176.03 1s5d s SER 26 N -7.22 0.12 -0.06 0.41 1.04 -1.04 -4.98 113.70 101.96 1s5d s SER 26 Ca -0.13 -0.33 0.02 0.00 0.48 0.00 0.00 55.95 56.00 1s5d s SER 26 Cb 0.02 0.16 0.01 0.00 0.10 0.00 0.00 66.02 66.32 1s5d s SER 26 CO 0.87 -0.33 -0.11 -0.47 0.98 0.00 0.00 173.24 174.17 1s5d s TYR 27 N -1.39 1.38 -0.04 5.02 5.04 -1.26 -2.15 117.35 123.95 1s5d s TYR 27 Ca -0.15 -0.50 0.03 0.00 -2.44 0.00 0.00 57.07 54.01 1s5d s TYR 27 Cb -0.09 -1.03 0.00 0.00 0.35 0.00 0.00 41.96 41.20 1s5d s TYR 27 CO 0.00 -0.27 -0.12 0.99 -1.34 0.00 0.00 175.55 174.82 1s5d s THR 28 N 0.69 1.02 0.04 4.34 2.01 -0.03 -5.01 115.64 118.71 1s5d s THR 28 Ca -0.14 -0.47 0.01 0.00 0.31 0.00 0.00 61.69 61.40 1s5d s THR 28 Cb -0.16 -0.90 -0.03 0.00 0.01 0.00 0.00 72.50 71.43 1s5d s THR 28 CO 0.03 0.31 -0.06 -1.83 -0.69 0.00 0.00 174.62 172.39 1s5d s GLU 29 N 0.25 0.50 -0.00 4.92 -1.05 -1.26 -1.03 118.70 121.03 1s5d s GLU 29 Ca -0.05 -0.80 0.02 0.00 -0.15 0.00 0.00 54.97 53.98 1s5d s GLU 29 Cb -0.11 -0.12 -0.01 0.00 -0.44 0.00 0.00 34.13 33.46 1s5d s GLU 29 CO 0.01 -0.00 -0.06 0.45 0.95 0.00 0.00 175.26 176.61 1s5d s SER 30 N -1.79 0.72 0.00 0.83 0.15 -0.66 -5.01 113.70 107.94 1s5d s SER 30 Ca -0.08 -0.13 0.10 0.00 0.70 0.00 0.00 55.95 56.53 1s5d s SER 30 Cb -0.07 -0.08 0.25 0.00 -1.71 0.00 0.00 66.02 64.41 1s5d s SER 30 CO -0.01 0.06 1.17 0.00 1.20 0.00 0.00 173.24 175.66 1s5d n LEU 31 N 2.87 2.68 -4.77 3.45 -0.00 -1.26 -3.02 117.00 116.95 1s5d n LEU 31 Ca -0.13 -1.84 -0.39 0.00 -0.00 0.00 0.00 56.01 53.64 1s5d n LEU 31 Cb 0.58 -0.18 -0.01 0.00 -0.00 0.00 0.00 43.42 43.81 1s5d n LEU 31 CO 0.25 0.65 0.95 0.00 -0.00 0.00 0.00 177.39 179.24 1s5d s ALA 32 N -0.97 3.26 0.19 1.47 0.00 -1.26 -4.81 121.76 119.64 1s5d s ALA 32 Ca 0.20 1.20 -0.33 0.00 0.00 0.00 0.00 51.96 53.03 1s5d s ALA 32 Cb 0.11 -3.47 -0.13 0.00 0.00 0.00 0.00 23.12 19.63 1s5d s ALA 32 CO 0.14 -0.77 1.68 0.41 0.00 0.00 0.00 175.76 177.22 1s5d n GLY 33 N 0.68 1.42 2.82 0.00 0.00 -1.26 -1.03 105.19 107.81 1s5d n GLY 33 Ca 0.03 0.63 0.00 0.00 0.00 0.00 0.00 46.02 46.69 1s5d n GLY 33 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1s5d n LYS 34 N 3.84 -0.69 -2.60 1.61 5.02 -1.26 -4.81 118.16 119.27 1s5d n LYS 34 Ca 0.16 0.17 -0.08 0.00 -2.02 0.00 0.00 58.31 56.55 1s5d n LYS 34 Cb 0.33 -3.85 0.04 0.00 -0.02 0.00 0.00 35.03 31.53 1s5d n LYS 34 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 1s5d n ARG 35 N -1.31 2.26 -2.63 1.97 5.12 -0.20 -4.97 116.66 116.90 1s5d n ARG 35 Ca 0.00 -3.70 -0.42 0.00 -1.93 0.00 0.00 57.85 51.80 1s5d n ARG 35 Cb 0.17 -1.79 -0.02 0.00 -1.16 0.00 0.00 32.46 29.66 1s5d n ARG 35 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 1s5d s GLU 36 N -3.72 3.69 0.26 5.56 8.01 -1.17 -4.32 118.70 127.01 1s5d s GLU 36 Ca 0.34 -1.44 -0.10 0.00 0.01 0.00 0.00 54.97 53.79 1s5d s GLU 36 Cb 0.35 -5.33 -0.01 0.00 -4.31 0.00 0.00 34.13 24.84 1s5d s GLU 36 CO -0.02 -2.15 0.43 0.00 0.01 0.00 0.00 175.26 173.53 1s5d s MET 37 N 4.41 1.55 0.10 1.61 0.23 -1.17 -4.28 119.30 121.75 1s5d s MET 37 Ca 0.46 -1.38 0.08 0.00 -1.03 0.00 0.00 55.69 53.82 1s5d s MET 37 Cb 0.00 0.44 -0.03 0.00 -1.53 0.00 0.00 34.83 33.71 1s5d s MET 37 CO -0.06 -0.63 -0.21 0.00 -2.03 0.00 0.00 175.02 172.09 1s5d s ALA 38 N -3.88 1.80 -0.04 3.16 0.00 -1.21 -1.66 121.76 119.92 1s5d s ALA 38 Ca 0.26 -1.23 0.02 0.00 0.00 0.00 0.00 51.96 51.01 1s5d s ALA 38 Cb 0.00 -0.26 0.01 0.00 0.00 0.00 0.00 23.12 22.88 1s5d s ALA 38 CO 0.11 0.37 -0.09 0.42 0.00 0.00 0.00 175.76 176.57 1s5d s ILE 39 N -1.12 0.83 0.17 0.00 1.01 -0.19 -0.91 121.20 120.99 1s5d s ILE 39 Ca 0.07 -0.33 0.11 0.00 0.00 0.00 0.00 60.65 60.49 1s5d s ILE 39 Cb -0.10 -0.78 -0.04 0.00 0.01 0.00 0.00 42.46 41.55 1s5d s ILE 39 CO 0.04 0.28 -0.24 0.27 0.00 0.00 0.00 174.94 175.29 1s5d s ILE 40 N 0.57 2.38 0.17 2.92 -4.36 0.14 -0.85 121.20 122.17 1s5d s ILE 40 Ca -0.10 -1.93 0.05 0.00 -0.26 0.00 0.00 60.65 58.42 1s5d s ILE 40 Cb -0.13 -2.12 -0.05 0.00 1.25 0.00 0.00 42.46 41.41 1s5d s ILE 40 CO 0.02 -0.06 -0.11 0.42 0.24 0.00 0.00 174.94 175.45 1s5d s THR 41 N -1.50 1.34 0.28 8.37 -4.23 -0.91 -0.84 115.64 118.15 1s5d s THR 41 Ca 0.19 -2.11 0.11 0.00 -1.18 0.00 0.00 61.69 58.70 1s5d s THR 41 Cb -0.09 -1.95 -0.05 0.00 1.34 0.00 0.00 72.50 71.76 1s5d s THR 41 CO 0.09 -0.67 -0.13 -0.36 -0.54 0.00 0.00 174.62 173.01 1s5d s PHE 42 N -3.22 2.42 0.54 3.99 0.08 -0.37 -0.58 117.98 120.85 1s5d s PHE 42 Ca 0.19 -0.31 0.29 0.00 0.12 0.00 0.00 56.93 57.23 1s5d s PHE 42 Cb 0.02 -1.08 1.72 0.00 -0.57 0.00 0.00 43.02 43.11 1s5d s PHE 42 CO 0.03 0.68 2.20 1.57 -0.10 0.00 0.00 175.22 179.60 1s5d h LYS 43 N 2.13 0.00 0.00 0.44 2.10 -1.89 0.39 116.57 119.74 1s5d h LYS 43 Ca -0.41 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.24 1s5d h LYS 43 Cb 1.26 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.59 1s5d h LYS 43 CO 0.61 0.04 0.00 0.27 -2.00 0.00 0.00 179.45 178.36 1s5d n ASN 44 N -3.79 0.00 0.00 7.07 6.94 -1.26 -4.86 115.26 119.36 1s5d n ASN 44 Ca -0.03 -1.00 0.00 0.00 -0.02 0.00 0.00 54.58 53.54 1s5d n ASN 44 Cb 0.13 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.55 1s5d n ASN 44 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1s5d n GLY 45 N 0.26 1.39 3.74 4.83 0.00 0.13 -5.04 105.19 110.50 1s5d n GLY 45 Ca 0.08 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.69 1s5d n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s5d s ALA 46 N -2.49 3.77 -0.05 4.61 0.00 -1.24 -4.76 121.76 121.60 1s5d s ALA 46 Ca 0.00 1.48 0.04 0.00 0.00 0.00 0.00 51.96 53.48 1s5d s ALA 46 Cb 0.00 -3.63 -0.00 0.00 0.00 0.00 0.00 23.12 19.49 1s5d s ALA 46 CO 0.00 -0.88 -0.17 0.99 0.00 0.00 0.00 175.76 175.71 1s5d s THR 47 N 0.46 1.41 0.04 0.00 2.01 -1.26 -1.24 115.64 117.06 1s5d s THR 47 Ca 0.66 -0.69 0.02 0.00 0.31 0.00 0.00 61.69 61.99 1s5d s THR 47 Cb -0.46 -1.22 -0.02 0.00 0.01 0.00 0.00 72.50 70.81 1s5d s THR 47 CO 0.40 0.41 -0.07 -0.36 -0.69 0.00 0.00 174.62 174.31 1s5d s PHE 48 N 0.13 0.60 0.21 4.92 0.08 -0.02 -4.04 117.98 119.85 1s5d s PHE 48 Ca -0.06 -0.51 0.10 0.00 0.12 0.00 0.00 56.93 56.58 1s5d s PHE 48 Cb -0.12 -0.36 -0.04 0.00 -0.57 0.00 0.00 43.02 41.92 1s5d s PHE 48 CO 0.03 -0.11 -0.16 1.14 -0.10 0.00 0.00 175.22 176.02 1s5d s GLN 49 N -1.60 1.83 -0.27 0.44 -2.07 -0.56 -0.69 119.66 116.74 1s5d s GLN 49 Ca -0.11 -1.45 -0.11 0.00 -1.82 0.00 0.00 55.36 51.87 1s5d s GLN 49 Cb -0.10 -1.99 -0.05 0.00 -1.09 0.00 0.00 33.01 29.79 1s5d s GLN 49 CO 0.00 0.40 0.21 0.08 -1.32 0.00 0.00 175.29 174.66 1s5d s VAL 50 N -1.86 5.30 0.56 3.63 1.01 -0.09 -0.54 120.40 128.42 1s5d s VAL 50 Ca 0.25 0.23 -0.20 0.00 0.00 0.00 0.00 61.98 62.26 1s5d s VAL 50 Cb -0.08 -3.55 -0.05 0.00 0.00 0.00 0.00 36.38 32.71 1s5d s VAL 50 CO 0.14 0.26 1.20 -1.61 0.00 0.00 0.00 175.10 175.08 1s5d s GLU 51 N 1.66 3.15 0.22 2.72 2.02 -1.26 -3.35 118.70 123.85 1s5d s GLU 51 Ca 0.08 1.82 -0.32 0.00 0.02 0.00 0.00 54.97 56.57 1s5d s GLU 51 Cb -0.15 -2.02 -0.12 0.00 0.10 0.00 0.00 34.13 31.93 1s5d s GLU 51 CO 0.10 -1.06 1.70 0.28 0.02 0.00 0.00 175.26 176.29 1s5d n VAL 52 N -1.36 0.17 -1.72 2.63 0.31 -1.26 -4.90 118.33 112.20 1s5d n VAL 52 Ca 0.12 -0.04 -0.43 0.00 -0.01 0.00 0.00 64.34 63.98 1s5d n VAL 52 Cb 0.49 -1.95 -0.02 0.00 -0.91 0.00 0.00 33.84 31.45 1s5d n VAL 52 CO 0.00 0.00 0.00 -2.65 -1.32 0.00 0.00 176.83 172.86 1s5d n PRO 53 N 3.64 2.40 -2.16 5.55 -0.02 -1.26 -4.96 135.00 138.19 1s5d n PRO 53 Ca 0.15 0.85 -0.04 0.00 -2.02 0.00 0.00 63.50 62.44 1s5d n PRO 53 Cb 0.35 -2.56 -0.00 0.00 -0.02 0.00 0.00 33.50 31.26 1s5d n PRO 53 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1s5d n GLY 54 N 1.90 2.48 0.14 -1.23 0.00 -1.26 -5.02 105.19 102.20 1s5d n GLY 54 Ca 0.09 -1.34 0.12 0.00 0.00 0.00 0.00 46.02 44.88 1s5d n GLY 54 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1s5d n SER 55 N -1.73 0.63 0.00 1.61 3.41 -1.26 -1.78 113.62 114.50 1s5d n SER 55 Ca -0.01 0.70 0.10 0.00 -0.26 0.00 0.00 58.87 59.40 1s5d n SER 55 Cb 0.18 -0.82 0.46 0.00 -0.26 0.00 0.00 64.21 63.76 1s5d n SER 55 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1s5d n GLN 56 N -2.25 0.10 -4.19 4.33 0.00 -1.26 -4.76 117.38 109.34 1s5d n GLN 56 Ca 0.01 0.14 -0.34 0.00 0.00 0.00 0.00 57.00 56.80 1s5d n GLN 56 Cb 0.16 -1.50 -0.08 0.00 0.00 0.00 0.00 30.24 28.82 1s5d n GLN 56 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.06 176.05 1s5d s HIS 57 N -2.86 3.25 0.51 2.61 3.76 -0.74 -5.12 115.29 116.71 1s5d s HIS 57 Ca 0.13 0.22 -0.04 0.00 -0.15 0.00 0.00 55.06 55.22 1s5d s HIS 57 Cb 0.13 -1.77 -0.01 0.00 1.11 0.00 0.00 32.58 32.04 1s5d s HIS 57 CO 0.35 0.53 0.80 0.96 -0.85 0.00 0.00 174.74 176.53 1s5d s ILE 58 N -1.05 4.22 0.35 0.60 -4.36 -1.26 -4.90 121.20 114.80 1s5d s ILE 58 Ca 0.18 -0.06 0.03 0.00 -0.26 0.00 0.00 60.65 60.54 1s5d s ILE 58 Cb -0.12 -3.62 0.27 0.00 1.25 0.00 0.00 42.46 40.25 1s5d s ILE 58 CO 0.08 -0.57 1.98 0.44 0.24 0.00 0.00 174.94 177.11 1s5d h ASP 59 N 0.13 0.74 0.51 4.36 3.32 -1.99 -1.13 116.42 122.35 1s5d h ASP 59 Ca -0.46 -0.01 -0.00 0.00 0.02 0.00 0.00 57.03 56.58 1s5d h ASP 59 Cb 1.24 -0.17 -0.00 0.00 0.22 0.00 0.00 39.33 40.61 1s5d h ASP 59 CO 0.60 0.51 -0.00 0.77 -1.72 0.00 0.00 179.24 179.41 1s5d h SER 60 N 0.86 0.00 1.59 6.45 4.64 -2.05 -2.42 113.55 122.62 1s5d h SER 60 Ca 0.28 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.60 1s5d h SER 60 Cb 0.04 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.13 1s5d h SER 60 CO -0.08 0.00 -0.09 1.56 -0.87 0.00 0.00 176.83 177.36 1s5d h GLN 61 N 0.00 0.00 -0.56 4.77 4.20 -1.58 -3.37 115.11 118.57 1s5d h GLN 61 Ca -0.00 0.00 0.01 0.00 0.06 0.00 0.00 58.65 58.72 1s5d h GLN 61 Cb 0.25 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.00 1s5d h GLN 61 CO 0.00 0.00 0.36 0.87 -0.67 0.00 0.00 178.83 179.39 1s5d h LYS 62 N 0.00 0.70 -0.03 1.46 1.57 -1.53 0.66 116.57 119.41 1s5d h LYS 62 Ca 0.00 -0.04 -0.08 0.00 -1.87 0.00 0.00 60.65 58.66 1s5d h LYS 62 Cb 0.84 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.98 1s5d h LYS 62 CO 0.00 0.46 -0.36 1.57 -0.57 0.00 0.00 179.45 180.56 1s5d h LYS 63 N 0.72 0.05 0.01 3.15 2.10 -1.78 -2.83 116.57 117.99 1s5d h LYS 63 Ca 0.21 -0.02 -0.20 0.00 -2.00 0.00 0.00 60.65 58.64 1s5d h LYS 63 Cb -0.04 -0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.26 1s5d h LYS 63 CO -0.07 0.40 -0.95 0.00 -2.00 0.00 0.00 179.45 176.84 1s5d h ALA 64 N 1.60 0.44 -0.58 0.07 0.00 -1.40 -0.79 119.26 118.60 1s5d h ALA 64 Ca 0.00 -0.84 -0.07 0.00 0.00 0.00 0.00 54.91 54.01 1s5d h ALA 64 Cb 0.65 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.29 1s5d h ALA 64 CO 0.05 1.13 0.11 0.82 0.00 0.00 0.00 179.25 181.35 1s5d h ILE 65 N 0.01 1.25 -0.49 0.00 2.04 -0.77 -0.98 117.51 118.58 1s5d h ILE 65 Ca -0.02 -0.96 -0.12 0.00 1.00 0.00 0.00 64.86 64.76 1s5d h ILE 65 Cb 1.66 0.75 -0.01 0.00 -0.74 0.00 0.00 36.82 38.48 1s5d h ILE 65 CO 0.13 0.35 -0.18 -0.33 0.00 0.00 0.00 178.15 178.12 1s5d h GLU 66 N 0.86 0.98 -0.84 2.37 4.39 -1.29 -2.48 114.58 118.57 1s5d h GLU 66 Ca 0.18 -0.39 -0.03 0.00 0.34 0.00 0.00 59.36 59.46 1s5d h GLU 66 Cb 0.40 -0.05 -0.04 0.00 -0.10 0.00 0.00 28.75 28.96 1s5d h GLU 66 CO 0.01 1.07 0.41 -0.09 -1.16 0.00 0.00 179.01 179.25 1s5d h ARG 67 N 0.85 1.20 -0.52 2.33 2.43 -0.95 -2.33 114.38 117.40 1s5d h ARG 67 Ca 0.12 -0.17 -0.11 0.00 -0.81 0.00 0.00 59.98 59.01 1s5d h ARG 67 Cb 0.74 -0.22 -0.02 0.00 -0.42 0.00 0.00 29.97 30.06 1s5d h ARG 67 CO 0.06 0.92 -0.10 1.98 -1.51 0.00 0.00 179.97 181.32 1s5d h MET 68 N 1.20 0.96 -0.59 0.20 4.05 -0.85 0.78 114.93 120.67 1s5d h MET 68 Ca 0.29 -0.34 -0.07 0.00 -0.28 0.00 0.00 59.70 59.30 1s5d h MET 68 Cb 0.10 -0.07 -0.03 0.00 -0.80 0.00 0.00 31.60 30.81 1s5d h MET 68 CO -0.04 1.00 0.09 0.87 0.23 0.00 0.00 176.91 179.07 1s5d h LYS 69 N 0.86 0.95 -0.32 0.39 1.57 -1.29 0.24 116.57 118.97 1s5d h LYS 69 Ca 0.14 -0.24 0.01 0.00 -1.87 0.00 0.00 60.65 58.70 1s5d h LYS 69 Cb 0.64 -0.12 -0.02 0.00 0.08 0.00 0.00 32.23 32.81 1s5d h LYS 69 CO 0.04 0.89 0.18 -0.44 -0.57 0.00 0.00 179.45 179.55 1s5d h ASP 70 N 0.90 0.29 -0.37 0.86 3.32 -0.86 -1.81 116.42 118.75 1s5d h ASP 70 Ca 0.18 0.00 -0.04 0.00 0.02 0.00 0.00 57.03 57.20 1s5d h ASP 70 Cb 0.40 -0.06 -0.02 0.00 0.22 0.00 0.00 39.33 39.88 1s5d h ASP 70 CO 0.01 0.21 0.09 0.74 -1.72 0.00 0.00 179.24 178.57 1s5d h THR 71 N 0.38 1.23 -0.61 0.35 2.02 -0.42 -2.54 112.91 113.31 1s5d h THR 71 Ca 0.13 -0.77 -0.06 0.00 0.77 0.00 0.00 66.41 66.48 1s5d h THR 71 Cb 0.01 1.02 -0.02 0.00 -1.74 0.00 0.00 68.15 67.41 1s5d h THR 71 CO -0.06 0.26 0.14 -0.07 0.37 0.00 0.00 175.52 176.16 1s5d h LEU 72 N 0.45 0.93 -0.34 2.58 3.38 -0.91 0.14 115.31 121.55 1s5d h LEU 72 Ca 0.12 -0.24 0.04 0.00 0.09 0.00 0.00 57.88 57.89 1s5d h LEU 72 Cb 0.30 -0.25 -0.04 0.00 0.09 0.00 0.00 40.66 40.77 1s5d h LEU 72 CO 0.00 0.92 0.11 -0.09 0.09 0.00 0.00 178.44 179.48 1s5d h ARG 73 N 0.89 0.25 0.00 1.13 2.43 -1.24 -1.19 114.38 116.65 1s5d h ARG 73 Ca 0.19 -0.01 -0.11 0.00 -0.81 0.00 0.00 59.98 59.24 1s5d h ARG 73 Cb 0.36 -0.06 -0.02 0.00 -0.42 0.00 0.00 29.97 29.84 1s5d h ARG 73 CO 0.00 0.16 -0.75 0.97 -1.51 0.00 0.00 179.97 178.84 1s5d h ILE 74 N 0.25 0.66 -0.49 1.20 6.09 -1.26 -2.19 117.51 121.78 1s5d h ILE 74 Ca 0.15 -2.02 -0.07 0.00 -1.37 0.00 0.00 64.86 61.56 1s5d h ILE 74 Cb 0.13 2.24 -0.02 0.00 0.47 0.00 0.00 36.82 39.64 1s5d h ILE 74 CO -0.16 0.38 0.05 0.00 -3.07 0.00 0.00 178.15 175.34 1s5d h ALA 75 N 1.54 0.65 -0.11 0.18 0.00 -0.62 -0.47 119.26 120.44 1s5d h ALA 75 Ca -0.05 -0.25 0.03 0.00 0.00 0.00 0.00 54.91 54.64 1s5d h ALA 75 Cb 1.39 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.96 1s5d h ALA 75 CO 0.05 0.41 -0.12 -0.92 0.00 0.00 0.00 179.25 178.68 1s5d h TYR 76 N 0.69 -0.29 -0.62 0.00 3.20 -1.14 -1.42 116.97 117.40 1s5d h TYR 76 Ca 0.14 0.02 -0.08 0.00 3.14 0.00 0.00 58.73 61.95 1s5d h TYR 76 Cb 0.44 0.15 -0.02 0.00 1.54 0.00 0.00 36.73 38.83 1s5d h TYR 76 CO 0.03 -0.17 0.08 -0.07 -1.64 0.00 0.00 178.16 176.39 1s5d h LEU 77 N -0.15 1.00 -0.20 2.82 3.38 -1.20 -2.55 115.31 118.42 1s5d h LEU 77 Ca 0.08 -0.27 0.00 0.00 0.09 0.00 0.00 57.88 57.78 1s5d h LEU 77 Cb 0.26 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.74 1s5d h LEU 77 CO -0.19 1.02 0.00 0.35 0.09 0.00 0.00 178.44 179.70 1s5d n THR 78 N -4.26 0.02 -3.21 0.22 -2.24 -0.20 -4.91 114.28 99.70 1s5d n THR 78 Ca 0.03 -0.06 -0.23 0.00 -2.27 0.00 0.00 64.05 61.53 1s5d n THR 78 Cb 0.29 -0.24 0.02 0.00 -2.10 0.00 0.00 70.33 68.30 1s5d n THR 78 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1s5d n GLU 79 N -0.69 -4.25 -2.14 -0.78 1.02 -0.67 -4.91 120.64 108.23 1s5d n GLU 79 Ca 0.19 0.69 -0.42 0.00 -0.02 0.00 0.00 57.16 57.61 1s5d n GLU 79 Cb 0.14 -5.49 -0.03 0.00 -0.02 0.00 0.00 31.44 26.04 1s5d n GLU 79 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1s5d s ALA 80 N -3.06 3.61 -0.02 0.62 0.00 -0.63 -4.76 121.76 117.52 1s5d s ALA 80 Ca 0.36 1.16 -0.30 0.00 0.00 0.00 0.00 51.96 53.19 1s5d s ALA 80 Cb -0.18 -3.54 -0.06 0.00 0.00 0.00 0.00 23.12 19.34 1s5d s ALA 80 CO 0.45 -0.63 1.64 0.21 0.00 0.00 0.00 175.76 177.43 1s5d s LYS 81 N 0.81 4.19 -0.21 0.00 2.20 -1.26 -4.28 119.74 121.19 1s5d s LYS 81 Ca 0.64 2.22 -0.24 0.00 -0.36 0.00 0.00 55.97 58.23 1s5d s LYS 81 Cb -0.38 -3.86 -0.01 0.00 -1.51 0.00 0.00 37.83 32.06 1s5d s LYS 81 CO 0.33 -0.80 0.79 0.08 -0.36 0.00 0.00 175.35 175.39 1s5d s VAL 82 N 3.57 4.89 -0.02 4.02 1.01 0.00 -3.17 120.40 130.70 1s5d s VAL 82 Ca 0.73 1.51 -0.01 0.00 0.00 0.00 0.00 61.98 64.21 1s5d s VAL 82 Cb -0.35 -4.09 -0.01 0.00 0.00 0.00 0.00 36.38 31.94 1s5d s VAL 82 CO 0.30 -0.00 0.14 -0.08 0.00 0.00 0.00 175.10 175.46 1s5d h GLU 83 N 7.52 -0.04 -4.99 2.72 4.81 -0.90 0.11 114.58 123.82 1s5d h GLU 83 Ca -0.27 0.00 -0.34 0.00 -0.13 0.00 0.00 59.36 58.62 1s5d h GLU 83 Cb 1.12 0.01 -0.20 0.00 0.63 0.00 0.00 28.75 30.30 1s5d h GLU 83 CO 0.84 -0.03 -0.75 0.15 -0.73 0.00 0.00 179.01 178.49 1s5d s LYS 84 N -1.44 0.74 -0.06 1.92 1.02 -1.14 -1.30 119.74 119.48 1s5d s LYS 84 Ca -0.01 -0.97 0.06 0.00 0.02 0.00 0.00 55.97 55.07 1s5d s LYS 84 Cb 0.00 -0.57 -0.01 0.00 -0.52 0.00 0.00 37.83 36.73 1s5d s LYS 84 CO 0.02 0.11 -0.25 -0.51 -0.92 0.00 0.00 175.35 173.80 1s5d s LEU 85 N -1.94 2.10 -0.17 3.17 1.43 -0.32 -1.13 118.68 121.82 1s5d s LEU 85 Ca -0.02 -0.50 -0.16 0.00 -1.03 0.00 0.00 54.13 52.42 1s5d s LEU 85 Cb -0.07 -1.38 -0.04 0.00 0.03 0.00 0.00 46.19 44.72 1s5d s LEU 85 CO 0.01 0.24 0.38 0.00 0.23 0.00 0.00 176.35 177.21 1s5d s VAL 87 N 0.87 0.80 -0.07 0.00 -7.23 -0.36 -0.12 120.40 114.29 1s5d s VAL 87 Ca 0.20 -1.55 -0.27 0.00 -1.81 0.00 0.00 61.98 58.55 1s5d s VAL 87 Cb -0.14 -1.23 -0.03 0.00 0.56 0.00 0.00 36.38 35.54 1s5d s VAL 87 CO 0.07 -0.56 0.86 0.26 -0.31 0.00 0.00 175.10 175.42 1s5d s TRP 88 N -2.36 3.57 -1.75 2.82 0.51 0.76 -0.92 118.94 121.56 1s5d s TRP 88 Ca 0.03 1.46 0.20 0.00 -2.12 0.00 0.00 56.10 55.66 1s5d s TRP 88 Cb -0.03 -3.00 0.54 0.00 -0.81 0.00 0.00 33.47 30.16 1s5d s TRP 88 CO -0.01 -0.04 1.45 0.27 -0.51 0.00 0.00 176.95 178.11 1s5d n ASN 89 N 4.23 3.65 -1.80 2.95 0.23 -0.18 -1.78 115.26 122.55 1s5d n ASN 89 Ca 0.04 -1.99 -0.03 0.00 -0.53 0.00 0.00 54.58 52.06 1s5d n ASN 89 Cb 0.50 -0.40 0.27 0.00 -2.08 0.00 0.00 39.78 38.08 1s5d n ASN 89 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1s5d n ASN 90 N 1.36 4.50 -4.12 0.53 6.94 -1.26 -4.88 115.26 118.33 1s5d n ASN 90 Ca 0.21 -2.99 -0.12 0.00 -0.02 0.00 0.00 54.58 51.66 1s5d n ASN 90 Cb 0.57 -0.70 -0.11 0.00 -2.36 0.00 0.00 39.78 37.18 1s5d n ASN 90 CO 0.00 0.00 0.00 -0.54 -1.03 0.00 0.00 177.26 175.69 1s5d s LYS 91 N -2.58 0.68 -0.13 -3.83 -0.14 -1.26 -5.09 119.74 107.40 1s5d s LYS 91 Ca 0.46 -1.03 -0.01 0.00 -1.36 0.00 0.00 55.97 54.04 1s5d s LYS 91 Cb 0.37 -0.29 0.03 0.00 -1.68 0.00 0.00 37.83 36.26 1s5d s LYS 91 CO 0.12 0.03 -0.04 0.99 -0.76 0.00 0.00 175.35 175.68 1s5d s THR 92 N -2.36 0.87 0.93 2.17 2.01 -1.26 -2.88 115.64 115.12 1s5d s THR 92 Ca 0.00 -0.33 -0.12 0.00 0.31 0.00 0.00 61.69 61.56 1s5d s THR 92 Cb -0.03 -1.01 0.15 0.00 0.01 0.00 0.00 72.50 71.62 1s5d s THR 92 CO -0.02 0.22 1.09 -2.16 -0.69 0.00 0.00 174.62 173.07 1s5d s PRO 93 N 1.75 0.98 0.26 4.92 0.04 -1.26 -5.06 135.00 136.62 1s5d s PRO 93 Ca 0.03 0.67 -0.30 0.00 0.04 0.00 0.00 61.00 61.45 1s5d s PRO 93 Cb -0.14 -1.79 -0.14 0.00 0.04 0.00 0.00 34.50 32.47 1s5d s PRO 93 CO -0.07 -2.40 1.16 0.72 0.04 0.00 0.00 177.00 176.45 1s5d n HIS 94 N -3.97 1.59 -3.80 0.56 8.25 -1.14 -4.53 115.22 112.19 1s5d n HIS 94 Ca 0.06 0.62 -0.35 0.00 -0.26 0.00 0.00 57.72 57.79 1s5d n HIS 94 Cb 0.56 -2.32 -0.08 0.00 1.12 0.00 0.00 29.99 29.27 1s5d n HIS 94 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1s5d s ALA 95 N -0.65 3.67 0.07 -1.41 0.00 -0.74 -1.49 121.76 121.21 1s5d s ALA 95 Ca 0.64 -0.69 -0.30 0.00 0.00 0.00 0.00 51.96 51.60 1s5d s ALA 95 Cb -0.71 -2.10 -0.05 0.00 0.00 0.00 0.00 23.12 20.26 1s5d s ALA 95 CO 0.56 0.23 1.09 0.42 0.00 0.00 0.00 175.76 178.06 1s5d s ILE 96 N 0.17 4.31 -0.18 0.00 1.01 0.30 -0.17 121.20 126.65 1s5d s ILE 96 Ca 0.08 1.74 0.06 0.00 0.00 0.00 0.00 60.65 62.53 1s5d s ILE 96 Cb -0.11 -4.11 -0.15 0.00 0.01 0.00 0.00 42.46 38.10 1s5d s ILE 96 CO -0.01 0.18 -0.09 0.00 0.00 0.00 0.00 174.94 175.02 1s5d n ALA 97 N 3.52 1.60 -3.27 9.38 0.00 0.83 -4.83 120.51 127.73 1s5d n ALA 97 Ca 0.06 -0.88 -0.12 0.00 0.00 0.00 0.00 53.44 52.51 1s5d n ALA 97 Cb 0.48 0.01 -0.03 0.00 0.00 0.00 0.00 19.45 19.91 1s5d n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1s5d s ALA 98 N -2.37 -1.36 0.00 0.00 0.00 -0.84 -4.98 121.76 112.20 1s5d s ALA 98 Ca -0.19 0.34 0.02 0.00 0.00 0.00 0.00 51.96 52.13 1s5d s ALA 98 Cb 0.06 0.76 -0.01 0.00 0.00 0.00 0.00 23.12 23.93 1s5d s ALA 98 CO 0.50 -0.70 -0.06 -1.50 0.00 0.00 0.00 175.76 174.01 1s5d s ILE 99 N -3.59 0.44 -0.04 0.00 2.07 -1.26 -1.32 121.20 117.49 1s5d s ILE 99 Ca 0.01 -0.33 0.06 0.00 -1.41 0.00 0.00 60.65 58.98 1s5d s ILE 99 Cb -0.00 -0.39 -0.01 0.00 0.13 0.00 0.00 42.46 42.19 1s5d s ILE 99 CO -0.11 0.06 -0.23 -0.94 -1.91 0.00 0.00 174.94 171.81 1s5d s SER 100 N -0.30 2.77 -0.11 4.50 1.04 -0.28 -5.01 113.70 116.31 1s5d s SER 100 Ca 0.01 -0.45 0.02 0.00 0.48 0.00 0.00 55.95 56.01 1s5d s SER 100 Cb -0.03 -0.64 -0.01 0.00 0.10 0.00 0.00 66.02 65.45 1s5d s SER 100 CO -0.00 0.24 -0.19 -0.04 0.98 0.00 0.00 173.24 174.22 1s5d s MET 101 N -0.22 3.19 -0.04 4.02 -1.94 -1.26 -0.32 119.30 122.73 1s5d s MET 101 Ca -0.00 -0.80 -0.29 0.00 -1.71 0.00 0.00 55.69 52.89 1s5d s MET 101 Cb -0.12 -2.44 0.07 0.00 2.01 0.00 0.00 34.83 34.35 1s5d s MET 101 CO 0.02 0.20 0.64 0.00 -0.01 0.00 0.00 175.02 175.87 1s5d s ALA 102 N 0.34 -1.67 0.00 3.03 0.00 -1.19 -4.87 121.76 117.39 1s5d s ALA 102 Ca -0.15 1.18 0.00 0.00 0.00 0.00 0.00 51.96 52.99 1s5d s ALA 102 Cb -0.17 0.05 0.00 0.00 0.00 0.00 0.00 23.12 23.00 1s5d s ALA 102 CO 0.08 -0.38 0.00 0.09 0.00 0.00 0.00 175.76 175.54