#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1nh5 s ASP 2 N 0.00 -0.03 0.00 -5.58 1.11 -1.26 0.24 116.67 111.14 1nh5 s ASP 2 Ca 0.00 -0.08 0.00 0.00 0.18 0.00 0.00 52.55 52.65 1nh5 s ASP 2 Cb 0.00 0.25 0.00 0.00 1.07 0.00 0.00 42.92 44.24 1nh5 s ASP 2 CO 0.00 -0.32 0.00 0.61 1.18 0.00 0.00 175.17 176.64 1nh5 n GLY 3 N 1.70 -0.32 3.44 0.21 0.00 -0.82 -4.77 105.19 104.63 1nh5 n GLY 3 Ca -0.21 -1.13 -0.43 0.00 0.00 0.00 0.00 46.02 44.26 1nh5 n GLY 3 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1nh5 s TYR 4 N -3.23 3.24 0.59 1.61 2.02 0.51 -0.35 117.35 121.74 1nh5 s TYR 4 Ca 0.00 -0.67 -0.16 0.00 -0.37 0.00 0.00 57.07 55.87 1nh5 s TYR 4 Cb 0.00 -2.57 -0.04 0.00 -0.40 0.00 0.00 41.96 38.95 1nh5 s TYR 4 CO 0.00 -0.61 1.05 -1.25 -1.57 0.00 0.00 175.55 173.17 1nh5 s PRO 5 N 1.65 3.38 0.01 -1.71 0.04 -1.26 -1.71 135.00 135.40 1nh5 s PRO 5 Ca 0.04 1.16 0.05 0.00 0.04 0.00 0.00 61.00 62.30 1nh5 s PRO 5 Cb -0.19 -2.04 -0.02 0.00 0.04 0.00 0.00 34.50 32.29 1nh5 s PRO 5 CO 0.09 -0.76 -0.17 0.14 0.04 0.00 0.00 177.00 176.35 1nh5 s VAL 6 N -2.51 1.31 0.00 -0.36 -7.23 -0.47 -1.87 120.40 109.27 1nh5 s VAL 6 Ca 0.63 -0.88 0.00 0.00 -1.81 0.00 0.00 61.98 59.91 1nh5 s VAL 6 Cb -0.15 -1.13 0.00 0.00 0.56 0.00 0.00 36.38 35.66 1nh5 s VAL 6 CO 0.37 0.23 0.00 -0.90 -0.31 0.00 0.00 175.10 174.49 1nh5 n ASP 7 N 2.28 0.00 0.12 4.85 5.68 -1.25 -4.65 116.55 123.58 1nh5 n ASP 7 Ca -0.16 0.00 0.13 0.00 -0.50 0.00 0.00 54.79 54.26 1nh5 n ASP 7 Cb 0.54 0.00 0.35 0.00 -1.14 0.00 0.00 41.12 40.87 1nh5 n ASP 7 CO 0.00 0.00 0.00 0.77 -1.33 0.00 0.00 177.20 176.64 1nh5 h SER 8 N 0.00 0.00 0.00 -1.12 4.64 -1.96 -0.19 113.55 114.92 1nh5 h SER 8 Ca 0.00 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.30 1nh5 h SER 8 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1nh5 h SER 8 CO 0.00 0.01 -0.06 2.29 -0.87 0.00 0.00 176.83 178.20 1nh5 n LYS 9 N -2.38 1.55 0.00 4.77 0.00 -1.26 -5.02 118.16 115.81 1nh5 n LYS 9 Ca 0.05 -1.96 0.00 0.00 -0.00 0.00 0.00 58.31 56.41 1nh5 n LYS 9 Cb 0.45 -1.18 0.00 0.00 -0.00 0.00 0.00 35.03 34.30 1nh5 n LYS 9 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1nh5 n GLY 10 N -0.91 2.01 3.06 2.58 0.00 -0.09 -4.80 105.19 107.04 1nh5 n GLY 10 Ca 0.09 -0.17 -0.32 0.00 0.00 0.00 0.00 46.02 45.61 1nh5 n GLY 10 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1nh5 n LYS 12 N 4.65 -1.11 -1.98 0.00 4.76 -1.24 -4.84 118.16 118.39 1nh5 n LYS 12 Ca -0.18 1.20 -0.43 0.00 -2.87 0.00 0.00 58.31 56.03 1nh5 n LYS 12 Cb 0.48 -1.38 -0.03 0.00 -1.84 0.00 0.00 35.03 32.27 1nh5 n LYS 12 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 1nh5 s LEU 13 N -0.13 3.50 -0.33 -0.35 1.02 -0.78 -4.89 118.68 116.73 1nh5 s LEU 13 Ca 0.00 1.34 -0.04 0.00 0.02 0.00 0.00 54.13 55.45 1nh5 s LEU 13 Cb 0.00 -3.52 0.05 0.00 0.02 0.00 0.00 46.19 42.75 1nh5 s LEU 13 CO 0.00 -1.71 0.06 -0.44 0.02 0.00 0.00 176.35 174.28 1nh5 s SER 14 N 6.15 5.09 0.68 2.29 0.01 -1.26 -0.35 113.70 126.30 1nh5 s SER 14 Ca 0.81 -1.31 -0.15 0.00 1.31 0.00 0.00 55.95 56.60 1nh5 s SER 14 Cb -0.23 -1.78 0.01 0.00 0.21 0.00 0.00 66.02 64.23 1nh5 s SER 14 CO 0.34 -0.32 1.13 0.00 0.41 0.00 0.00 173.24 174.80 1nh5 n VAL 16 N -2.49 0.86 -3.56 0.00 0.24 -1.26 -4.82 118.33 107.31 1nh5 n VAL 16 Ca 0.11 -1.01 -0.09 0.00 -2.04 0.00 0.00 64.34 61.32 1nh5 n VAL 16 Cb 0.52 0.28 -0.04 0.00 -1.47 0.00 0.00 33.84 33.13 1nh5 n VAL 16 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1nh5 s ALA 17 N -1.24 -1.92 0.21 2.33 0.00 -1.26 -5.04 121.76 114.83 1nh5 s ALA 17 Ca 0.12 1.40 -0.09 0.00 0.00 0.00 0.00 51.96 53.39 1nh5 s ALA 17 Cb 0.11 -0.26 0.15 0.00 0.00 0.00 0.00 23.12 23.12 1nh5 s ALA 17 CO 0.01 -0.48 1.81 -0.91 0.00 0.00 0.00 175.76 176.19 1nh5 h ASN 18 N 2.27 0.99 1.36 0.00 2.35 -1.97 -1.46 115.58 119.12 1nh5 h ASN 18 Ca -0.18 -0.12 -0.12 0.00 -0.55 0.00 0.00 56.30 55.33 1nh5 h ASN 18 Cb 1.19 -0.25 -0.02 0.00 0.05 0.00 0.00 38.32 39.29 1nh5 h ASN 18 CO 0.30 0.83 -0.65 -0.55 -1.65 0.00 0.00 177.43 175.70 1nh5 h ASN 19 N 1.08 0.00 -0.37 5.81 7.08 -1.97 -3.31 115.58 123.90 1nh5 h ASN 19 Ca 0.27 0.00 -0.02 0.00 -3.08 0.00 0.00 56.30 53.47 1nh5 h ASN 19 Cb 0.09 0.00 -0.02 0.00 -2.08 0.00 0.00 38.32 36.30 1nh5 h ASN 19 CO -0.04 0.54 0.18 0.22 -2.08 0.00 0.00 177.43 176.26 1nh5 h TYR 20 N 0.00 0.56 -0.59 4.14 5.03 -1.67 -0.21 116.97 124.23 1nh5 h TYR 20 Ca -0.02 -0.01 0.01 0.00 2.58 0.00 0.00 58.73 61.29 1nh5 h TYR 20 Cb 1.44 -0.18 -0.03 0.00 1.55 0.00 0.00 36.73 39.50 1nh5 h TYR 20 CO 0.00 0.43 0.38 0.00 -1.32 0.00 0.00 178.16 177.65 1nh5 h ASP 22 N 0.77 -0.10 -0.41 0.00 1.82 -1.16 0.41 116.42 117.75 1nh5 h ASP 22 Ca 0.23 -0.05 -0.13 0.00 -0.39 0.00 0.00 57.03 56.69 1nh5 h ASP 22 Cb -0.05 0.03 -0.01 0.00 0.68 0.00 0.00 39.33 39.98 1nh5 h ASP 22 CO -0.07 -0.02 -0.22 -0.55 -1.61 0.00 0.00 179.24 176.77 1nh5 h ASN 23 N -0.18 0.94 -0.72 2.28 -1.07 -1.61 -0.22 115.58 115.00 1nh5 h ASN 23 Ca -0.01 -0.35 0.04 0.00 0.07 0.00 0.00 56.30 56.04 1nh5 h ASN 23 Cb 0.14 -0.26 -0.04 0.00 -2.07 0.00 0.00 38.32 36.09 1nh5 h ASN 23 CO 0.02 1.12 0.48 -0.61 0.07 0.00 0.00 177.43 178.51 1nh5 h GLN 24 N 0.79 0.83 0.00 4.14 4.15 -0.18 -2.31 115.11 122.53 1nh5 h GLN 24 Ca 0.10 -0.05 -0.06 0.00 0.77 0.00 0.00 58.65 59.41 1nh5 h GLN 24 Cb 0.78 -0.19 -0.01 0.00 0.21 0.00 0.00 27.48 28.28 1nh5 h GLN 24 CO 0.06 0.55 -0.36 0.00 -1.93 0.00 0.00 178.83 177.15 1nh5 h LYS 26 N -1.00 0.00 0.00 0.00 2.10 -0.92 0.26 116.57 117.00 1nh5 h LYS 26 Ca -0.09 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.54 1nh5 h LYS 26 Cb 0.94 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 32.26 1nh5 h LYS 26 CO -0.06 0.27 -0.08 0.00 -2.00 0.00 0.00 179.45 177.59 1nh5 h MET 27 N 0.00 0.00 0.00 0.07 -0.00 -1.60 -3.42 114.93 109.98 1nh5 h MET 27 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.70 1nh5 h MET 27 Cb 0.82 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.42 1nh5 h MET 27 CO 0.04 0.08 0.00 1.17 -0.00 0.00 0.00 176.91 178.19 1nh5 n LYS 28 N -3.78 0.00 0.12 -0.10 0.00 -1.06 -5.01 118.16 108.33 1nh5 n LYS 28 Ca -0.02 0.00 -0.14 0.00 0.00 0.00 0.00 58.31 58.15 1nh5 n LYS 28 Cb 0.18 0.00 -0.08 0.00 0.00 0.00 0.00 35.03 35.13 1nh5 n LYS 28 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.40 178.27 1nh5 h LYS 29 N 0.00 -0.23 0.00 1.64 1.79 -0.84 -3.47 116.57 115.46 1nh5 h LYS 29 Ca 0.00 0.02 -0.35 0.00 -2.18 0.00 0.00 60.65 58.14 1nh5 h LYS 29 Cb 0.00 0.05 -0.09 0.00 -1.58 0.00 0.00 32.23 30.61 1nh5 h LYS 29 CO 0.00 -0.07 -0.33 0.00 -1.08 0.00 0.00 179.45 177.97 1nh5 n ALA 30 N -2.25 0.48 0.11 3.86 0.00 0.07 -4.48 120.51 118.31 1nh5 n ALA 30 Ca -0.09 -1.39 -0.18 0.00 0.00 0.00 0.00 53.44 51.78 1nh5 n ALA 30 Cb 0.16 1.08 -0.14 0.00 0.00 0.00 0.00 19.45 20.54 1nh5 n ALA 30 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 1nh5 h SER 31 N 1.37 0.52 -0.55 0.00 0.87 -1.25 -3.37 113.55 111.14 1nh5 h SER 31 Ca -0.18 -0.58 0.00 0.00 -1.23 0.00 0.00 61.79 59.81 1nh5 h SER 31 Cb 0.85 -0.17 0.00 0.00 -0.44 0.00 0.00 62.40 62.64 1nh5 h SER 31 CO 0.27 1.45 0.00 0.61 -0.53 0.00 0.00 176.83 178.63 1nh5 n GLY 32 N 1.59 2.91 0.00 5.77 0.00 -0.01 -4.68 105.19 110.78 1nh5 n GLY 32 Ca -0.11 -0.99 0.00 0.00 0.00 0.00 0.00 46.02 44.91 1nh5 n GLY 32 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1nh5 n GLY 33 N 0.00 1.14 3.08 -0.02 0.00 -1.26 -0.50 105.19 107.62 1nh5 n GLY 33 Ca 0.00 -0.79 -0.11 0.00 0.00 0.00 0.00 46.02 45.12 1nh5 n GLY 33 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1nh5 s HIS 34 N -2.00 0.10 -1.05 1.61 5.65 -0.45 -4.03 115.29 115.12 1nh5 s HIS 34 Ca 0.00 -0.24 -0.20 0.00 0.25 0.00 0.00 55.06 54.87 1nh5 s HIS 34 Cb 0.00 -0.08 0.09 0.00 -1.18 0.00 0.00 32.58 31.41 1nh5 s HIS 34 CO 0.00 -0.27 1.38 0.00 -0.65 0.00 0.00 174.74 175.21 1nh5 s TYR 36 N 3.74 2.48 0.25 0.00 5.04 -1.22 -4.92 117.35 122.72 1nh5 s TYR 36 Ca 0.42 1.54 -0.06 0.00 -2.44 0.00 0.00 57.07 56.53 1nh5 s TYR 36 Cb -0.01 -3.38 0.30 0.00 0.35 0.00 0.00 41.96 39.22 1nh5 s TYR 36 CO -0.06 -1.97 1.89 0.00 -1.34 0.00 0.00 175.55 174.07 1nh5 h ALA 37 N 0.78 1.23 -0.11 3.97 0.00 -1.98 -2.13 119.26 121.01 1nh5 h ALA 37 Ca -0.50 -0.04 -0.22 0.00 0.00 0.00 0.00 54.91 54.16 1nh5 h ALA 37 Cb 1.28 -0.32 0.01 0.00 0.00 0.00 0.00 17.79 18.76 1nh5 h ALA 37 CO 0.55 0.46 -0.78 1.98 0.00 0.00 0.00 179.25 181.46 1nh5 h MET 38 N 1.16 0.73 -1.63 0.00 -1.53 -1.95 -3.48 114.93 108.22 1nh5 h MET 38 Ca 0.37 -0.63 0.29 0.00 -3.44 0.00 0.00 59.70 56.29 1nh5 h MET 38 Cb 0.02 0.14 -0.12 0.00 -0.55 0.00 0.00 31.60 31.10 1nh5 h MET 38 CO -0.13 1.24 0.76 -1.12 0.14 0.00 0.00 176.91 177.80 1nh5 s SER 39 N -7.07 -0.09 -0.38 1.39 0.01 -0.80 -4.82 113.70 101.94 1nh5 s SER 39 Ca -0.11 -0.17 -0.28 0.00 1.31 0.00 0.00 55.95 56.70 1nh5 s SER 39 Cb 0.08 0.23 -0.02 0.00 0.21 0.00 0.00 66.02 66.51 1nh5 s SER 39 CO 0.89 -0.41 1.88 0.00 0.41 0.00 0.00 173.24 176.01 1nh5 s TYR 41 N 7.72 2.28 0.25 0.00 5.04 -0.89 -4.30 117.35 127.44 1nh5 s TYR 41 Ca 0.80 -0.13 -0.15 0.00 -2.44 0.00 0.00 57.07 55.15 1nh5 s TYR 41 Cb -0.21 -4.59 -0.08 0.00 0.35 0.00 0.00 41.96 37.42 1nh5 s TYR 41 CO 0.31 -2.06 0.67 0.00 -1.34 0.00 0.00 175.55 173.12 1nh5 s GLU 43 N -2.47 1.68 0.00 0.00 2.02 0.34 -1.95 118.70 118.32 1nh5 s GLU 43 Ca 0.47 -0.35 0.00 0.00 0.02 0.00 0.00 54.97 55.11 1nh5 s GLU 43 Cb -0.13 -1.58 0.00 0.00 0.10 0.00 0.00 34.13 32.52 1nh5 s GLU 43 CO 0.19 -0.15 0.00 0.41 0.02 0.00 0.00 175.26 175.73 1nh5 n GLY 44 N 4.50 0.73 3.80 -1.39 0.00 -1.14 -0.83 105.19 110.87 1nh5 n GLY 44 Ca -0.17 -0.44 -0.32 0.00 0.00 0.00 0.00 46.02 45.10 1nh5 n GLY 44 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1nh5 s LEU 45 N -1.09 3.27 0.62 0.99 1.43 0.14 -2.79 118.68 121.26 1nh5 s LEU 45 Ca 0.00 1.75 -0.14 0.00 -1.03 0.00 0.00 54.13 54.71 1nh5 s LEU 45 Cb 0.00 -4.52 -0.02 0.00 0.03 0.00 0.00 46.19 41.68 1nh5 s LEU 45 CO 0.00 -1.43 1.05 -2.16 0.23 0.00 0.00 176.35 174.04 1nh5 s PRO 46 N -4.60 3.23 0.52 1.29 0.04 -1.26 -0.97 135.00 133.25 1nh5 s PRO 46 Ca 0.61 1.09 0.31 0.00 0.04 0.00 0.00 61.00 63.05 1nh5 s PRO 46 Cb -0.16 -2.03 1.18 0.00 0.04 0.00 0.00 34.50 33.54 1nh5 s PRO 46 CO 0.47 -0.87 1.92 0.93 0.04 0.00 0.00 177.00 179.49 1nh5 h GLU 47 N 0.05 0.00 -0.00 4.56 5.08 -1.97 -2.02 114.58 120.28 1nh5 h GLU 47 Ca -0.46 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.90 1nh5 h GLU 47 Cb 1.21 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.46 1nh5 h GLU 47 CO 0.58 0.05 -0.13 0.27 -1.00 0.00 0.00 179.01 178.77 1nh5 n ASN 48 N -3.16 0.14 -4.80 1.42 0.23 -1.26 -4.84 115.26 102.99 1nh5 n ASN 48 Ca 0.01 0.29 -0.34 0.00 -0.53 0.00 0.00 54.58 54.00 1nh5 n ASN 48 Cb 0.35 -0.30 -0.04 0.00 -2.08 0.00 0.00 39.78 37.71 1nh5 n ASN 48 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1nh5 s ALA 49 N -2.99 2.96 -0.24 -2.53 0.00 -0.76 -5.02 121.76 113.17 1nh5 s ALA 49 Ca 0.13 0.59 -0.10 0.00 0.00 0.00 0.00 51.96 52.59 1nh5 s ALA 49 Cb 0.19 -3.24 -0.05 0.00 0.00 0.00 0.00 23.12 20.02 1nh5 s ALA 49 CO 0.57 -0.20 0.14 0.21 0.00 0.00 0.00 175.76 176.49 1nh5 s LYS 50 N -3.03 3.98 0.31 0.00 2.47 -1.26 -5.01 119.74 117.19 1nh5 s LYS 50 Ca 0.64 -0.32 0.03 0.00 -1.56 0.00 0.00 55.97 54.76 1nh5 s LYS 50 Cb -0.16 -3.48 -0.06 0.00 -1.46 0.00 0.00 37.83 32.67 1nh5 s LYS 50 CO 0.20 0.02 0.07 0.14 0.16 0.00 0.00 175.35 175.95 1nh5 s VAL 51 N 1.14 1.00 0.21 4.02 -7.23 -1.26 -1.36 120.40 116.91 1nh5 s VAL 51 Ca 0.07 -2.00 0.09 0.00 -1.81 0.00 0.00 61.98 58.33 1nh5 s VAL 51 Cb -0.14 -2.74 -0.04 0.00 0.56 0.00 0.00 36.38 34.02 1nh5 s VAL 51 CO 0.05 0.00 -0.08 -0.55 -0.31 0.00 0.00 175.10 174.21 1nh5 s SER 52 N -3.45 4.28 -0.09 4.85 0.15 -0.69 -4.95 113.70 113.80 1nh5 s SER 52 Ca 0.36 -0.63 0.20 0.00 0.70 0.00 0.00 55.95 56.58 1nh5 s SER 52 Cb 0.08 -0.72 0.37 0.00 -1.71 0.00 0.00 66.02 64.04 1nh5 s SER 52 CO 0.15 0.07 1.16 -0.90 1.20 0.00 0.00 173.24 174.92 1nh5 n ASP 53 N -0.26 0.58 -3.07 5.45 5.75 -1.26 -0.36 116.55 123.37 1nh5 n ASP 53 Ca -0.09 -2.02 -0.16 0.00 -0.01 0.00 0.00 54.79 52.50 1nh5 n ASP 53 Cb 0.57 -0.15 -0.00 0.00 -1.03 0.00 0.00 41.12 40.50 1nh5 n ASP 53 CO 0.00 0.00 0.00 -1.54 -0.11 0.00 0.00 177.20 175.55 1nh5 n SER 54 N -0.04 -0.14 -3.61 -1.12 3.41 -1.26 -4.94 113.62 105.92 1nh5 n SER 54 Ca -0.02 -3.14 -0.21 0.00 -0.26 0.00 0.00 58.87 55.24 1nh5 n SER 54 Cb 0.96 0.07 0.06 0.00 -0.26 0.00 0.00 64.21 65.04 1nh5 n SER 54 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1nh5 n ALA 55 N 0.50 -1.89 -0.11 7.33 0.00 -1.26 -4.01 120.51 121.07 1nh5 n ALA 55 Ca 0.19 -0.05 0.00 0.00 0.00 0.00 0.00 53.44 53.59 1nh5 n ALA 55 Cb 0.65 -2.65 0.00 0.00 0.00 0.00 0.00 19.45 17.45 1nh5 n ALA 55 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 1nh5 n THR 56 N -4.32 0.00 -3.63 0.00 -1.04 -1.26 -4.69 114.28 99.35 1nh5 n THR 56 Ca -0.24 0.00 -0.28 0.00 -2.04 0.00 0.00 64.05 61.49 1nh5 n THR 56 Cb 0.65 0.00 -0.06 0.00 -1.82 0.00 0.00 70.33 69.10 1nh5 n THR 56 CO 0.00 0.00 0.00 -0.46 -0.64 0.00 0.00 175.07 173.97 1nh5 n ASN 57 N 3.40 -0.81 -3.80 8.00 0.23 -1.26 -4.75 115.26 116.27 1nh5 n ASN 57 Ca 0.00 -0.86 -0.13 0.00 -0.53 0.00 0.00 54.58 53.06 1nh5 n ASN 57 Cb 0.00 -1.09 -0.13 0.00 -2.08 0.00 0.00 39.78 36.48 1nh5 n ASN 57 CO 0.00 0.00 0.00 -0.63 -0.93 0.00 0.00 177.26 175.70 1nh5 s ILE 58 N -2.87 -0.01 -1.20 1.53 1.01 -1.26 -4.79 121.20 113.61 1nh5 s ILE 58 Ca 0.44 0.03 -0.28 0.00 0.00 0.00 0.00 60.65 60.84 1nh5 s ILE 58 Cb -0.26 -0.24 0.02 0.00 0.01 0.00 0.00 42.46 41.99 1nh5 s ILE 58 CO 0.70 0.01 0.70 0.00 0.00 0.00 0.00 174.94 176.35