#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 0.02 0.00 3.14 1.01 -1.26 -0.48 116.67 119.09 1nh5 s ASP 2 Ca 0.00 -0.20 0.00 0.00 0.71 0.00 0.00 52.55 53.06 1nh5 s ASP 2 Cb 0.00 0.21 0.00 0.00 1.01 0.00 0.00 42.92 44.14 1nh5 s ASP 2 CO 0.00 -0.38 0.00 0.61 0.21 0.00 0.00 175.17 175.61 1nh5 n GLY 3 N 1.44 0.12 3.40 0.21 0.00 -0.39 -4.70 105.19 105.27 1nh5 n GLY 3 Ca -0.23 -1.28 -0.40 0.00 0.00 0.00 0.00 46.02 44.11 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 -3.59 3.23 0.12 1.61 2.02 0.33 -0.11 117.35 120.95 1nh5 s TYR 4 Ca 0.00 -0.82 -0.30 0.00 -0.37 0.00 0.00 57.07 55.58 1nh5 s TYR 4 Cb 0.00 -2.44 -0.07 0.00 -0.40 0.00 0.00 41.96 39.06 1nh5 s TYR 4 CO 0.00 -0.59 1.14 -1.25 -1.57 0.00 0.00 175.55 173.28 1nh5 s PRO 5 N 1.58 4.51 -0.01 -1.71 0.04 -1.26 -0.99 135.00 137.17 1nh5 s PRO 5 Ca 0.03 1.73 0.00 0.00 0.04 0.00 0.00 61.00 62.81 1nh5 s PRO 5 Cb -0.19 -3.31 0.01 0.00 0.04 0.00 0.00 34.50 31.05 1nh5 s PRO 5 CO 0.07 -0.09 -0.01 0.14 0.04 0.00 0.00 177.00 177.16 1nh5 s VAL 6 N 0.40 0.14 0.00 -0.36 -7.23 -0.95 -4.67 120.40 107.73 1nh5 s VAL 6 Ca 0.54 0.02 0.00 0.00 -1.81 0.00 0.00 61.98 60.72 1nh5 s VAL 6 Cb -0.29 -0.19 0.00 0.00 0.56 0.00 0.00 36.38 36.46 1nh5 s VAL 6 CO 0.32 0.09 0.00 -0.90 -0.31 0.00 0.00 175.10 174.30 1nh5 n ASP 7 N 3.61 0.00 0.09 4.85 5.75 -1.26 -4.60 116.55 124.99 1nh5 n ASP 7 Ca -0.20 0.00 -0.18 0.00 -0.01 0.00 0.00 54.79 54.40 1nh5 n ASP 7 Cb 0.54 0.06 -0.14 0.00 -1.03 0.00 0.00 41.12 40.55 1nh5 n ASP 7 CO 0.00 0.00 0.00 0.77 -0.11 0.00 0.00 177.20 177.86 1nh5 h SER 8 N 0.00 0.48 1.65 -1.12 4.64 -2.01 -3.17 113.55 114.02 1nh5 h SER 8 Ca 0.00 -0.59 -0.05 0.00 -0.47 0.00 0.00 61.79 60.68 1nh5 h SER 8 Cb 0.00 -0.16 -0.01 0.00 -0.31 0.00 0.00 62.40 61.93 1nh5 h SER 8 CO 0.00 1.47 -0.24 0.07 -0.87 0.00 0.00 176.83 177.26 1nh5 h LYS 9 N 0.08 0.00 0.00 4.77 2.10 -1.95 -3.48 116.57 118.10 1nh5 h LYS 9 Ca -0.21 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.44 1nh5 h LYS 9 Cb 2.03 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 33.36 1nh5 h LYS 9 CO 0.19 0.24 0.00 0.41 -2.00 0.00 0.00 179.45 178.29 1nh5 n GLY 10 N 1.03 2.23 2.83 0.07 0.00 -1.20 -4.66 105.19 105.49 1nh5 n GLY 10 Ca 0.03 -0.19 -0.34 0.00 0.00 0.00 0.00 46.02 45.52 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 1.54 -0.73 0.05 0.00 3.00 -1.26 -4.64 118.16 116.12 1nh5 n LYS 12 Ca 0.25 0.56 0.11 0.00 -0.00 0.00 0.00 58.31 59.24 1nh5 n LYS 12 Cb 0.37 -0.87 -0.07 0.00 0.00 0.00 0.00 35.03 34.46 1nh5 n LYS 12 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 1nh5 n LEU 13 N -2.80 0.47 -3.01 3.14 4.32 -1.26 -4.95 117.00 112.91 1nh5 n LEU 13 Ca -0.01 0.17 -0.12 0.00 -0.02 0.00 0.00 56.01 56.03 1nh5 n LEU 13 Cb 0.15 -0.04 0.01 0.00 -1.62 0.00 0.00 43.42 41.93 1nh5 n LEU 13 CO 0.01 -0.10 0.03 -1.20 -1.22 0.00 0.00 177.39 174.92 1nh5 n SER 14 N -2.46 -7.48 -4.85 -1.43 7.64 -1.26 -4.96 113.62 98.82 1nh5 n SER 14 Ca -0.02 0.30 -0.34 0.00 1.01 0.00 0.00 58.87 59.83 1nh5 n SER 14 Cb 0.55 -4.71 -0.06 0.00 -1.01 0.00 0.00 64.21 58.98 1nh5 n SER 14 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1nh5 n VAL 16 N 0.23 0.65 -3.50 0.00 3.14 -1.26 -4.83 118.33 112.76 1nh5 n VAL 16 Ca -0.01 -0.67 -0.13 0.00 -2.96 0.00 0.00 64.34 60.57 1nh5 n VAL 16 Cb 0.52 0.69 -0.04 0.00 -1.06 0.00 0.00 33.84 33.95 1nh5 n VAL 16 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1nh5 s ALA 17 N -0.65 -1.77 0.03 1.55 0.00 -1.26 -5.07 121.76 114.58 1nh5 s ALA 17 Ca 0.00 1.08 -0.19 0.00 0.00 0.00 0.00 51.96 52.86 1nh5 s ALA 17 Cb 0.00 0.19 -0.21 0.00 0.00 0.00 0.00 23.12 23.10 1nh5 s ALA 17 CO 0.00 -0.54 1.17 -0.91 0.00 0.00 0.00 175.76 175.48 1nh5 h ASN 18 N 2.42 0.58 -0.33 0.00 4.21 -1.98 -3.07 115.58 117.42 1nh5 h ASN 18 Ca -0.26 -0.70 -0.11 0.00 1.21 0.00 0.00 56.30 56.45 1nh5 h ASN 18 Cb 1.21 -0.17 -0.02 0.00 -1.12 0.00 0.00 38.32 38.22 1nh5 h ASN 18 CO 0.35 1.19 -0.18 -0.55 -1.29 0.00 0.00 177.43 176.95 1nh5 h ASN 19 N 0.02 0.80 -0.99 5.81 -1.07 -1.97 -0.51 115.58 117.66 1nh5 h ASN 19 Ca -0.05 -0.27 0.12 0.00 0.07 0.00 0.00 56.30 56.16 1nh5 h ASN 19 Cb 1.23 -0.22 -0.08 0.00 -2.07 0.00 0.00 38.32 37.17 1nh5 h ASN 19 CO 0.11 0.98 0.62 0.22 0.07 0.00 0.00 177.43 179.43 1nh5 h TYR 20 N 0.71 1.13 0.20 4.14 5.03 -1.97 -1.39 116.97 124.82 1nh5 h TYR 20 Ca 0.11 0.03 -0.01 0.00 2.58 0.00 0.00 58.73 61.44 1nh5 h TYR 20 Cb 0.69 -0.36 0.00 0.00 1.55 0.00 0.00 36.73 38.61 1nh5 h TYR 20 CO 0.04 0.45 -0.10 0.00 -1.32 0.00 0.00 178.16 177.23 1nh5 h ASP 22 N -1.02 0.42 0.29 0.00 3.58 -0.83 0.25 116.42 119.10 1nh5 h ASP 22 Ca -0.03 0.02 -0.09 0.00 0.42 0.00 0.00 57.03 57.36 1nh5 h ASP 22 Cb 0.37 -0.06 -0.01 0.00 1.72 0.00 0.00 39.33 41.35 1nh5 h ASP 22 CO 0.05 0.29 -0.37 -0.55 -2.88 0.00 0.00 179.24 175.77 1nh5 h ASN 23 N 0.55 0.13 0.96 2.28 7.08 -1.43 -0.92 115.58 124.23 1nh5 h ASN 23 Ca 0.23 -0.05 -0.00 0.00 -3.08 0.00 0.00 56.30 53.40 1nh5 h ASN 23 Cb 0.12 -0.04 -0.00 0.00 -2.08 0.00 0.00 38.32 36.32 1nh5 h ASN 23 CO -0.15 0.50 -1.04 0.00 -2.08 0.00 0.00 177.43 174.66 1nh5 n GLN 24 N -4.07 0.61 -0.00 4.14 10.64 -0.20 -2.24 117.38 126.25 1nh5 n GLN 24 Ca -0.02 0.11 -0.12 0.00 -1.83 0.00 0.00 57.00 55.15 1nh5 n GLN 24 Cb 0.43 -1.82 -0.10 0.00 -0.86 0.00 0.00 30.24 27.90 1nh5 n GLN 24 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1nh5 h LYS 26 N -0.76 0.00 -0.83 0.00 2.10 -1.23 0.29 116.57 116.14 1nh5 h LYS 26 Ca -0.01 0.00 0.12 0.00 -2.00 0.00 0.00 60.65 58.77 1nh5 h LYS 26 Cb 0.61 0.00 -0.06 0.00 -0.90 0.00 0.00 32.23 31.88 1nh5 h LYS 26 CO 0.01 0.00 0.54 1.98 -2.00 0.00 0.00 179.45 179.98 1nh5 h MET 27 N 0.00 0.64 0.00 0.07 4.05 -1.54 -3.43 114.93 114.73 1nh5 h MET 27 Ca 0.00 -0.04 0.00 0.00 -0.28 0.00 0.00 59.70 59.38 1nh5 h MET 27 Cb 0.47 -0.15 0.00 0.00 -0.80 0.00 0.00 31.60 31.13 1nh5 h MET 27 CO 0.00 0.43 0.00 0.36 0.23 0.00 0.00 176.91 177.93 1nh5 n LYS 28 N -4.53 0.00 -0.11 0.39 2.85 -1.13 -4.98 118.16 110.66 1nh5 n LYS 28 Ca 0.15 0.00 -0.05 0.00 -1.05 0.00 0.00 58.31 57.36 1nh5 n LYS 28 Cb 0.42 0.00 0.02 0.00 -0.65 0.00 0.00 35.03 34.82 1nh5 n LYS 28 CO 0.00 0.00 0.00 0.87 -0.05 0.00 0.00 177.40 178.22 1nh5 h LYS 29 N 0.00 0.11 0.00 -1.58 1.79 -1.50 -3.47 116.57 111.93 1nh5 h LYS 29 Ca 0.00 -0.01 -0.33 0.00 -2.18 0.00 0.00 60.65 58.13 1nh5 h LYS 29 Cb 0.00 -0.03 -0.09 0.00 -1.58 0.00 0.00 32.23 30.54 1nh5 h LYS 29 CO 0.00 0.08 -0.28 0.00 -1.08 0.00 0.00 179.45 178.16 1nh5 n ALA 30 N -2.51 0.26 0.06 3.86 0.00 0.93 -4.35 120.51 118.76 1nh5 n ALA 30 Ca 0.02 -1.51 -0.12 0.00 0.00 0.00 0.00 53.44 51.83 1nh5 n ALA 30 Cb 0.19 1.22 -0.13 0.00 0.00 0.00 0.00 19.45 20.73 1nh5 n ALA 30 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 1nh5 h SER 31 N 1.67 0.20 -1.83 0.00 4.64 -0.86 -3.36 113.55 114.01 1nh5 h SER 31 Ca -0.21 -0.25 -0.00 0.00 -0.47 0.00 0.00 61.79 60.86 1nh5 h SER 31 Cb 0.99 -0.06 0.00 0.00 -0.31 0.00 0.00 62.40 63.02 1nh5 h SER 31 CO 0.29 1.21 0.14 0.61 -0.87 0.00 0.00 176.83 178.21 1nh5 n GLY 32 N 1.51 1.48 3.62 -0.77 0.00 -0.62 -4.57 105.19 105.84 1nh5 n GLY 32 Ca -0.09 -1.11 0.02 0.00 0.00 0.00 0.00 46.02 44.84 1nh5 n GLY 32 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1nh5 s GLY 33 N -1.99 -0.43 0.08 -0.02 0.00 -1.26 0.10 107.32 103.80 1nh5 s GLY 33 Ca 0.07 0.73 -0.14 0.00 0.00 0.00 0.00 44.72 45.39 1nh5 s GLY 33 CO 0.05 0.35 0.33 0.30 0.00 0.00 0.00 173.10 174.12 1nh5 s HIS 34 N -2.31 -0.10 -1.01 1.90 3.76 -0.15 -4.05 115.29 113.33 1nh5 s HIS 34 Ca 0.15 -0.15 -0.20 0.00 -0.15 0.00 0.00 55.06 54.72 1nh5 s HIS 34 Cb 0.05 0.13 0.10 0.00 1.11 0.00 0.00 32.58 33.98 1nh5 s HIS 34 CO -0.04 -0.59 1.31 0.00 -0.85 0.00 0.00 174.74 174.57 1nh5 s TYR 36 N 3.46 2.03 0.35 0.00 5.04 -0.97 -4.88 117.35 122.38 1nh5 s TYR 36 Ca 0.40 1.58 0.08 0.00 -2.44 0.00 0.00 57.07 56.69 1nh5 s TYR 36 Cb -0.02 -3.52 0.80 0.00 0.35 0.00 0.00 41.96 39.56 1nh5 s TYR 36 CO -0.08 -2.70 1.86 0.00 -1.34 0.00 0.00 175.55 173.29 1nh5 h ALA 37 N -0.16 1.80 0.13 3.97 0.00 -1.98 0.03 119.26 123.05 1nh5 h ALA 37 Ca -0.48 0.02 -0.23 0.00 0.00 0.00 0.00 54.91 54.22 1nh5 h ALA 37 Cb 1.30 -0.13 0.02 0.00 0.00 0.00 0.00 17.79 18.99 1nh5 h ALA 37 CO 0.50 -0.06 -0.99 0.52 0.00 0.00 0.00 179.25 179.22 1nh5 h MET 38 N 0.72 0.44 -2.34 0.00 2.86 -1.94 -3.50 114.93 111.17 1nh5 h MET 38 Ca 0.46 -0.65 0.14 0.00 -2.06 0.00 0.00 59.70 57.59 1nh5 h MET 38 Cb 0.72 0.23 -0.12 0.00 0.06 0.00 0.00 31.60 32.49 1nh5 h MET 38 CO -0.22 1.29 0.48 -1.12 1.06 0.00 0.00 176.91 178.39 1nh5 s SER 39 N -7.14 -0.28 -0.50 1.22 0.01 -0.00 -4.75 113.70 102.25 1nh5 s SER 39 Ca -0.12 -0.19 -0.28 0.00 1.31 0.00 0.00 55.95 56.67 1nh5 s SER 39 Cb 0.03 0.44 -0.01 0.00 0.21 0.00 0.00 66.02 66.70 1nh5 s SER 39 CO 0.87 -0.77 1.65 0.00 0.41 0.00 0.00 173.24 175.40 1nh5 s TYR 41 N 7.13 2.51 0.36 0.00 5.04 -0.33 -4.33 117.35 127.73 1nh5 s TYR 41 Ca 0.65 -0.14 -0.09 0.00 -2.44 0.00 0.00 57.07 55.05 1nh5 s TYR 41 Cb -0.15 -4.44 -0.06 0.00 0.35 0.00 0.00 41.96 37.67 1nh5 s TYR 41 CO 0.27 -1.79 0.69 0.00 -1.34 0.00 0.00 175.55 173.38 1nh5 s GLU 43 N -3.67 0.20 0.00 0.00 2.12 0.12 -1.26 118.70 116.20 1nh5 s GLU 43 Ca 0.49 0.24 0.00 0.00 0.36 0.00 0.00 54.97 56.06 1nh5 s GLU 43 Cb -0.10 -0.78 0.00 0.00 0.26 0.00 0.00 34.13 33.51 1nh5 s GLU 43 CO 0.30 -0.34 0.00 0.41 -0.54 0.00 0.00 175.26 175.09 1nh5 n GLY 44 N 5.24 0.16 3.92 -1.50 0.00 -0.86 -1.59 105.19 110.56 1nh5 n GLY 44 Ca -0.05 -0.36 -0.21 0.00 0.00 0.00 0.00 46.02 45.40 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 -1.61 4.13 0.56 0.99 1.02 0.37 -1.58 118.68 122.55 1nh5 s LEU 45 Ca 0.00 -0.06 -0.17 0.00 0.02 0.00 0.00 54.13 53.93 1nh5 s LEU 45 Cb 0.00 -2.68 -0.05 0.00 0.02 0.00 0.00 46.19 43.48 1nh5 s LEU 45 CO 0.00 -0.08 1.04 -2.16 0.02 0.00 0.00 176.35 175.17 1nh5 s PRO 46 N -3.95 3.50 0.17 1.29 0.04 -1.26 -3.90 135.00 130.90 1nh5 s PRO 46 Ca 0.34 1.21 0.25 0.00 0.04 0.00 0.00 61.00 62.84 1nh5 s PRO 46 Cb -0.09 -2.06 0.91 0.00 0.04 0.00 0.00 34.50 33.30 1nh5 s PRO 46 CO 0.28 -0.66 1.75 0.39 0.04 0.00 0.00 177.00 178.80 1nh5 n GLU 47 N -1.72 0.18 0.20 4.56 1.02 -1.26 -1.80 120.64 121.81 1nh5 n GLU 47 Ca 0.09 0.25 0.07 0.00 -0.02 0.00 0.00 57.16 57.54 1nh5 n GLU 47 Cb 0.53 -1.75 0.38 0.00 -0.02 0.00 0.00 31.44 30.58 1nh5 n GLU 47 CO 0.00 0.00 0.00 -2.95 1.18 0.00 0.00 177.13 175.36 1nh5 h ASN 48 N 0.00 0.00 -3.65 1.62 -1.07 -2.02 -3.40 115.58 107.05 1nh5 h ASN 48 Ca 0.00 0.00 -0.60 0.00 0.07 0.00 0.00 56.30 55.77 1nh5 h ASN 48 Cb 0.54 0.00 -0.10 0.00 -2.07 0.00 0.00 38.32 36.69 1nh5 h ASN 48 CO 0.00 0.34 0.62 0.00 0.07 0.00 0.00 177.43 178.46 1nh5 s ALA 49 N -3.69 3.22 0.11 4.14 0.00 -0.75 -5.00 121.76 119.80 1nh5 s ALA 49 Ca -0.00 -0.78 -0.31 0.00 0.00 0.00 0.00 51.96 50.88 1nh5 s ALA 49 Cb 0.11 -3.67 -0.07 0.00 0.00 0.00 0.00 23.12 19.49 1nh5 s ALA 49 CO 0.67 -2.10 1.28 0.21 0.00 0.00 0.00 175.76 175.83 1nh5 s LYS 50 N 3.85 4.39 0.17 0.00 2.36 -1.26 -4.90 119.74 124.34 1nh5 s LYS 50 Ca 0.38 1.93 0.08 0.00 -2.55 0.00 0.00 55.97 55.81 1nh5 s LYS 50 Cb -0.10 -3.28 -0.04 0.00 -1.05 0.00 0.00 37.83 33.36 1nh5 s LYS 50 CO 0.27 -0.31 -0.17 0.14 1.55 0.00 0.00 175.35 176.83 1nh5 s VAL 51 N 0.88 1.72 -0.06 4.02 -7.23 -1.26 -2.25 120.40 116.22 1nh5 s VAL 51 Ca 0.60 -1.97 -0.05 0.00 -1.81 0.00 0.00 61.98 58.75 1nh5 s VAL 51 Cb -0.33 -1.85 -0.04 0.00 0.56 0.00 0.00 36.38 34.71 1nh5 s VAL 51 CO 0.31 -0.41 0.17 -0.55 -0.31 0.00 0.00 175.10 174.32 1nh5 s SER 52 N -2.82 6.40 -0.19 4.85 0.15 -0.16 -4.86 113.70 117.08 1nh5 s SER 52 Ca 0.17 0.43 0.15 0.00 0.70 0.00 0.00 55.95 57.40 1nh5 s SER 52 Cb -0.04 -2.04 0.44 0.00 -1.71 0.00 0.00 66.02 62.67 1nh5 s SER 52 CO 0.06 0.33 1.19 -0.90 1.20 0.00 0.00 173.24 175.12 1nh5 n ASP 53 N 1.44 2.29 -2.60 5.45 3.85 -1.26 -0.52 116.55 125.21 1nh5 n ASP 53 Ca -0.15 -3.17 -0.26 0.00 -0.71 0.00 0.00 54.79 50.50 1nh5 n ASP 53 Cb 0.54 -0.42 -0.01 0.00 -1.35 0.00 0.00 41.12 39.87 1nh5 n ASP 53 CO 0.00 0.00 0.00 -1.54 -1.01 0.00 0.00 177.20 174.65 1nh5 n SER 54 N -0.58 4.51 -3.61 -1.12 3.41 -1.26 -4.91 113.62 110.07 1nh5 n SER 54 Ca 0.20 -3.67 -0.22 0.00 -0.26 0.00 0.00 58.87 54.92 1nh5 n SER 54 Cb 0.88 -0.49 0.07 0.00 -0.26 0.00 0.00 64.21 64.41 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 -0.41 -1.65 -3.36 7.33 0.00 -1.26 -3.35 120.51 117.81 1nh5 n ALA 55 Ca 0.36 0.13 -0.18 0.00 0.00 0.00 0.00 53.44 53.76 1nh5 n ALA 55 Cb 0.60 -3.79 0.05 0.00 0.00 0.00 0.00 19.45 16.31 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 -4.56 -8.22 0.16 0.00 -1.04 -1.26 -4.88 114.28 94.48 1nh5 n THR 56 Ca -0.13 -1.02 0.10 0.00 -2.04 0.00 0.00 64.05 60.96 1nh5 n THR 56 Cb 0.61 -5.86 0.08 0.00 -1.82 0.00 0.00 70.33 63.34 1nh5 n THR 56 CO 0.00 0.00 0.00 -0.55 -0.64 0.00 0.00 175.07 173.88 1nh5 h ASN 57 N -1.03 0.00 -3.80 8.00 7.08 -1.99 -3.45 115.58 120.38 1nh5 h ASN 57 Ca -0.53 0.00 -0.49 0.00 -3.08 0.00 0.00 56.30 52.20 1nh5 h ASN 57 Cb 1.28 0.00 0.01 0.00 -2.08 0.00 0.00 38.32 37.53 1nh5 h ASN 57 CO 0.43 0.10 0.18 -0.63 -2.08 0.00 0.00 177.43 175.42 1nh5 s ILE 58 N -3.21 4.76 0.12 6.14 1.09 -1.26 -4.96 121.20 123.87 1nh5 s ILE 58 Ca 0.03 0.67 -0.22 0.00 -1.10 0.00 0.00 60.65 60.03 1nh5 s ILE 58 Cb 0.07 -3.76 -0.05 0.00 -1.06 0.00 0.00 42.46 37.66 1nh5 s ILE 58 CO 0.73 -0.64 1.25 0.00 -0.10 0.00 0.00 174.94 176.17