#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3b4v s LEU 2 N 0.00 1.83 -0.14 0.99 2.96 -1.26 -5.06 118.68 118.00 3b4v s LEU 2 Ca 0.00 -0.04 -0.07 0.00 -0.22 0.00 0.00 54.13 53.80 3b4v s LEU 2 Cb 0.00 -0.16 -0.04 0.00 0.50 0.00 0.00 46.19 46.49 3b4v s LEU 2 CO 0.00 0.01 0.11 -1.83 -1.32 0.00 0.00 176.35 173.31 3b4v s GLU 3 N 0.16 3.64 -0.06 1.98 -1.05 -1.26 -3.40 118.70 118.71 3b4v s GLU 3 Ca -0.01 -0.22 -0.30 0.00 -0.15 0.00 0.00 54.97 54.29 3b4v s GLU 3 Cb -0.04 -3.19 -0.02 0.00 -0.44 0.00 0.00 34.13 30.44 3b4v s GLU 3 CO -0.00 0.57 0.99 0.00 0.95 0.00 0.00 175.26 177.77 3b4v n ASP 5 N 4.52 1.87 -0.02 0.00 9.92 -1.26 -5.16 116.55 126.41 3b4v n ASP 5 Ca 0.07 0.48 -0.22 0.00 -0.53 0.00 0.00 54.79 54.60 3b4v n ASP 5 Cb 0.50 -0.87 -0.13 0.00 -0.64 0.00 0.00 41.12 39.97 3b4v n ASP 5 CO 0.00 0.00 0.00 0.78 0.13 0.00 0.00 177.20 178.11 3b4v h ASN 9 N -1.00 0.31 -4.32 -2.24 2.35 -1.99 -3.55 115.58 105.14 3b4v h ASN 9 Ca -0.20 -0.83 -0.51 0.00 -0.55 0.00 0.00 56.30 54.21 3b4v h ASN 9 Cb 0.98 -0.10 0.09 0.00 0.05 0.00 0.00 38.32 39.35 3b4v h ASN 9 CO -0.12 1.75 0.37 0.27 -1.65 0.00 0.00 177.43 178.04 3b4v s ILE 10 N -2.50 3.98 -0.28 2.81 -5.25 -1.26 -1.49 121.20 117.20 3b4v s ILE 10 Ca -0.24 0.67 -0.32 0.00 -0.99 0.00 0.00 60.65 59.76 3b4v s ILE 10 Cb 0.06 -3.37 -0.09 0.00 2.95 0.00 0.00 42.46 42.01 3b4v s ILE 10 CO 0.72 -0.82 2.18 0.00 -1.79 0.00 0.00 174.94 175.23 3b4v s LYS 13 N -4.01 4.43 0.02 0.00 2.20 -1.22 -1.31 119.74 119.86 3b4v s LYS 13 Ca 0.21 0.92 0.07 0.00 -0.36 0.00 0.00 55.97 56.81 3b4v s LYS 13 Cb 0.04 -3.46 -0.03 0.00 -1.51 0.00 0.00 37.83 32.88 3b4v s LYS 13 CO 0.02 0.02 -0.19 0.15 -0.36 0.00 0.00 175.35 174.99 3b4v s LYS 14 N 0.93 2.11 0.11 4.03 1.02 0.11 -4.69 119.74 123.36 3b4v s LYS 14 Ca 0.38 -0.95 -0.30 0.00 0.02 0.00 0.00 55.97 55.12 3b4v s LYS 14 Cb -0.18 -2.19 -0.07 0.00 -0.52 0.00 0.00 37.83 34.88 3b4v s LYS 14 CO 0.18 0.55 1.22 -0.65 -0.92 0.00 0.00 175.35 175.73 3b4v s GLN 15 N -1.25 4.44 -0.15 1.68 -1.52 -1.26 -1.05 119.66 120.55 3b4v s GLN 15 Ca 0.14 1.83 -0.04 0.00 -1.95 0.00 0.00 55.36 55.34 3b4v s GLN 15 Cb -0.10 -3.30 0.07 0.00 -0.22 0.00 0.00 33.01 29.45 3b4v s GLN 15 CO 0.04 -0.21 0.16 0.12 -0.25 0.00 0.00 175.29 175.14 3b4v s PHE 16 N 0.68 -0.10 -0.15 0.91 5.36 -1.26 -4.86 117.98 118.56 3b4v s PHE 16 Ca 0.57 0.20 -0.26 0.00 -0.96 0.00 0.00 56.93 56.48 3b4v s PHE 16 Cb -0.31 -0.43 -0.02 0.00 -0.34 0.00 0.00 43.02 41.92 3b4v s PHE 16 CO 0.32 -0.45 0.86 0.12 -1.46 0.00 0.00 175.22 174.60 3b4v s PHE 17 N 2.26 3.44 -0.09 10.12 5.36 -1.26 -0.15 117.98 137.65 3b4v s PHE 17 Ca 0.04 1.32 -0.01 0.00 -0.96 0.00 0.00 56.93 57.32 3b4v s PHE 17 Cb -0.14 -3.03 -0.03 0.00 -0.34 0.00 0.00 43.02 39.47 3b4v s PHE 17 CO -0.09 -0.22 -0.04 0.08 -1.46 0.00 0.00 175.22 173.50 3b4v s VAL 18 N 2.05 3.96 -0.15 3.12 1.01 0.10 -4.94 120.40 125.54 3b4v s VAL 18 Ca 0.40 -0.37 -0.05 0.00 0.00 0.00 0.00 61.98 61.96 3b4v s VAL 18 Cb -0.17 -2.66 -0.03 0.00 0.00 0.00 0.00 36.38 33.52 3b4v s VAL 18 CO 0.14 0.58 -0.00 -0.55 0.00 0.00 0.00 175.10 175.26 3b4v s SER 19 N -0.56 5.11 0.52 3.32 0.15 -1.26 -1.25 113.70 119.73 3b4v s SER 19 Ca 0.09 -0.03 0.31 0.00 0.70 0.00 0.00 55.95 57.02 3b4v s SER 19 Cb -0.12 -1.79 1.11 0.00 -1.71 0.00 0.00 66.02 63.51 3b4v s SER 19 CO 0.02 0.20 1.89 -0.26 1.20 0.00 0.00 173.24 176.29 3b4v h PHE 20 N 6.48 0.00 -0.29 3.44 0.05 -1.35 -2.05 116.94 123.23 3b4v h PHE 20 Ca -0.36 0.00 -0.18 0.00 3.82 0.00 0.00 57.97 61.26 3b4v h PHE 20 Cb 1.18 0.00 -0.00 0.00 2.00 0.00 0.00 35.95 39.13 3b4v h PHE 20 CO 0.55 0.02 -0.52 -0.22 -0.18 0.00 0.00 178.31 177.97 3b4v h LYS 21 N 0.00 0.82 -0.51 1.51 3.64 -1.93 0.37 116.57 120.47 3b4v h LYS 21 Ca -0.00 -0.50 -0.08 0.00 -1.27 0.00 0.00 60.65 58.79 3b4v h LYS 21 Cb 0.64 0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.49 3b4v h LYS 21 CO 0.00 1.14 -0.01 -0.44 -2.27 0.00 0.00 179.45 177.87 3b4v h ASP 22 N 0.64 0.89 1.59 4.20 3.32 -1.76 -2.55 116.42 122.75 3b4v h ASP 22 Ca 0.02 -0.31 0.00 0.00 0.02 0.00 0.00 57.03 56.76 3b4v h ASP 22 Cb 1.11 -0.24 0.00 0.00 0.22 0.00 0.00 39.33 40.42 3b4v h ASP 22 CO 0.11 0.98 0.00 0.40 -1.72 0.00 0.00 179.24 179.02 3b4v h ILE 23 N 0.77 0.00 0.00 0.35 2.04 -1.48 -3.47 117.51 115.73 3b4v h ILE 23 Ca 0.14 -0.79 0.00 0.00 1.00 0.00 0.00 64.86 65.21 3b4v h ILE 23 Cb 0.53 1.79 0.00 0.00 -0.74 0.00 0.00 36.82 38.40 3b4v h ILE 23 CO 0.03 0.00 0.00 0.61 0.00 0.00 0.00 178.15 178.79 3b4v n GLY 24 N 0.66 0.69 1.07 5.37 0.00 -0.36 -4.98 105.19 107.64 3b4v n GLY 24 Ca 0.03 -0.72 0.08 0.00 0.00 0.00 0.00 46.02 45.40 3b4v n GLY 24 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 3b4v n TRP 25 N -3.02 0.94 1.36 1.61 8.01 0.12 -4.61 117.44 121.84 3b4v n TRP 25 Ca 0.00 -0.60 0.11 0.00 -1.31 0.00 0.00 57.50 55.70 3b4v n TRP 25 Cb 0.22 -0.14 0.43 0.00 -2.01 0.00 0.00 31.31 29.81 3b4v n TRP 25 CO 0.00 0.00 0.00 0.27 -1.01 0.00 0.00 177.69 176.95 3b4v n ASN 26 N 0.67 1.45 0.10 -0.99 6.94 -1.11 -1.75 115.26 120.57 3b4v n ASN 26 Ca 0.19 -1.63 -0.20 0.00 -0.02 0.00 0.00 54.58 52.93 3b4v n ASN 26 Cb 0.68 -0.07 -0.15 0.00 -2.36 0.00 0.00 39.78 37.88 3b4v n ASN 26 CO 0.00 0.00 0.00 -2.24 -1.03 0.00 0.00 177.26 173.99 3b4v h ASP 27 N 2.00 0.56 0.18 0.53 -0.00 -1.90 -3.39 116.42 114.40 3b4v h ASP 27 Ca 0.00 -0.69 -0.36 0.00 -0.00 0.00 0.00 57.03 55.99 3b4v h ASP 27 Cb 0.43 -0.18 -0.01 0.00 -0.00 0.00 0.00 39.33 39.57 3b4v h ASP 27 CO 0.00 1.56 -1.90 -0.50 -0.00 0.00 0.00 179.24 178.40 3b4v h TRP 28 N 0.10 0.52 -3.57 4.15 6.55 -1.90 -3.45 115.95 118.35 3b4v h TRP 28 Ca -0.24 -0.38 -0.63 0.00 0.95 0.00 0.00 58.89 58.59 3b4v h TRP 28 Cb 2.06 -0.02 -0.13 0.00 -0.86 0.00 0.00 29.16 30.21 3b4v h TRP 28 CO 0.09 1.70 0.11 0.42 -1.05 0.00 0.00 178.44 179.70 3b4v s ILE 29 N -2.57 4.92 -0.08 1.49 1.01 -0.72 -0.99 121.20 124.26 3b4v s ILE 29 Ca -0.19 0.59 -0.26 0.00 0.00 0.00 0.00 60.65 60.79 3b4v s ILE 29 Cb 0.06 -4.04 -0.25 0.00 0.01 0.00 0.00 42.46 38.24 3b4v s ILE 29 CO 0.80 -0.27 0.94 0.40 0.00 0.00 0.00 174.94 176.81 3b4v h ILE 30 N 5.64 1.63 -2.71 2.92 2.04 -1.05 -3.41 117.51 122.57 3b4v h ILE 30 Ca -0.27 -2.09 -0.11 0.00 1.00 0.00 0.00 64.86 63.39 3b4v h ILE 30 Cb 1.11 3.01 -0.22 0.00 -0.74 0.00 0.00 36.82 39.98 3b4v h ILE 30 CO 0.82 0.56 -0.17 0.00 0.00 0.00 0.00 178.15 179.36 3b4v s ALA 31 N -2.80 -1.07 0.91 1.87 0.00 -0.97 -4.64 121.76 115.06 3b4v s ALA 31 Ca -0.17 0.91 -0.14 0.00 0.00 0.00 0.00 51.96 52.56 3b4v s ALA 31 Cb -0.01 -0.33 0.15 0.00 0.00 0.00 0.00 23.12 22.94 3b4v s ALA 31 CO 0.73 -0.25 1.26 -1.25 0.00 0.00 0.00 175.76 176.24 3b4v s PRO 32 N -0.55 1.14 0.47 0.00 0.04 -1.26 -1.43 135.00 133.41 3b4v s PRO 32 Ca -0.07 -0.18 0.24 0.00 0.04 0.00 0.00 61.00 61.04 3b4v s PRO 32 Cb -0.03 -1.88 1.16 0.00 0.04 0.00 0.00 34.50 33.78 3b4v s PRO 32 CO 0.03 -2.11 1.95 0.66 0.04 0.00 0.00 177.00 177.57 3b4v h SER 33 N -1.43 0.00 0.00 6.66 4.64 -1.93 -3.47 113.55 118.02 3b4v h SER 33 Ca -0.45 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.87 3b4v h SER 33 Cb 1.28 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.37 3b4v h SER 33 CO 0.50 0.20 0.00 0.61 -0.87 0.00 0.00 176.83 177.27 3b4v n GLY 34 N -0.38 -0.36 3.67 -0.77 0.00 -1.26 -0.86 105.19 105.23 3b4v n GLY 34 Ca -0.01 -0.99 -0.09 0.00 0.00 0.00 0.00 46.02 44.93 3b4v n GLY 34 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 3b4v s TYR 35 N -2.00 0.21 -0.76 1.61 1.13 -0.38 -4.96 117.35 112.20 3b4v s TYR 35 Ca 0.00 -0.61 -0.26 0.00 -1.41 0.00 0.00 57.07 54.79 3b4v s TYR 35 Cb 0.00 0.35 0.04 0.00 -1.10 0.00 0.00 41.96 41.25 3b4v s TYR 35 CO 0.00 -1.08 1.26 -1.01 -2.51 0.00 0.00 175.55 172.21 3b4v s HIS 36 N -3.92 2.35 0.13 -3.49 3.76 -1.26 -0.72 115.29 112.13 3b4v s HIS 36 Ca 0.19 -0.18 0.05 0.00 -0.15 0.00 0.00 55.06 54.98 3b4v s HIS 36 Cb -0.02 -4.60 -0.16 0.00 1.11 0.00 0.00 32.58 28.91 3b4v s HIS 36 CO 0.09 -2.02 1.30 0.00 -0.85 0.00 0.00 174.74 173.25 3b4v h ALA 37 N 9.96 0.38 -2.72 -1.40 0.00 -0.84 -3.44 119.26 121.20 3b4v h ALA 37 Ca -0.24 -0.87 0.29 0.00 0.00 0.00 0.00 54.91 54.10 3b4v h ALA 37 Cb 1.05 -0.13 -0.10 0.00 0.00 0.00 0.00 17.79 18.61 3b4v h ALA 37 CO 1.28 1.15 -0.61 0.09 0.00 0.00 0.00 179.25 181.17 3b4v n ASN 38 N -3.43 -6.61 -3.82 0.00 3.02 -0.85 -1.67 115.26 101.90 3b4v n ASN 38 Ca -0.01 0.69 -0.08 0.00 -0.03 0.00 0.00 54.58 55.14 3b4v n ASN 38 Cb 0.92 -3.81 -0.03 0.00 -0.61 0.00 0.00 39.78 36.24 3b4v n ASN 38 CO 0.00 0.00 0.00 -0.72 -2.62 0.00 0.00 177.26 173.92 3b4v s TYR 39 N -2.85 0.16 -0.08 3.10 -0.85 -0.21 -4.67 117.35 111.94 3b4v s TYR 39 Ca 0.00 -0.58 -0.01 0.00 -0.52 0.00 0.00 57.07 55.96 3b4v s TYR 39 Cb 0.00 0.44 -0.03 0.00 0.38 0.00 0.00 41.96 42.75 3b4v s TYR 39 CO 0.00 -1.15 -0.02 0.00 -1.52 0.00 0.00 175.55 172.86 3b4v s GLU 41 N -0.80 0.68 0.00 0.00 2.12 -0.43 -4.85 118.70 115.42 3b4v s GLU 41 Ca 0.12 0.34 0.00 0.00 0.36 0.00 0.00 54.97 55.80 3b4v s GLU 41 Cb -0.11 0.32 0.00 0.00 0.26 0.00 0.00 34.13 34.60 3b4v s GLU 41 CO 0.02 -0.15 0.00 0.41 -0.54 0.00 0.00 175.26 175.00 3b4v n GLY 42 N 2.04 1.00 3.77 -1.50 0.00 -1.26 -0.92 105.19 108.31 3b4v n GLY 42 Ca -0.17 -1.92 -0.39 0.00 0.00 0.00 0.00 46.02 43.54 3b4v n GLY 42 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3b4v s GLU 43 N -1.89 4.40 0.43 1.61 0.41 -0.56 -4.46 118.70 118.64 3b4v s GLU 43 Ca 0.00 0.92 0.07 0.00 -0.41 0.00 0.00 54.97 55.55 3b4v s GLU 43 Cb 0.00 -3.32 -0.05 0.00 -1.78 0.00 0.00 34.13 28.98 3b4v s GLU 43 CO 0.00 0.42 0.17 0.00 -0.49 0.00 0.00 175.26 175.36 3b4v s PRO 45 N -3.91 2.65 0.00 0.00 0.02 -1.26 -5.00 135.00 127.50 3b4v s PRO 45 Ca 0.38 1.88 0.00 0.00 0.02 0.00 0.00 61.00 63.28 3b4v s PRO 45 Cb 0.04 -1.88 0.00 0.00 0.02 0.00 0.00 34.50 32.68 3b4v s PRO 45 CO 0.21 -1.47 0.00 0.45 -0.33 0.00 0.00 177.00 175.86 3b4v n SER 46 N -1.95 0.00 0.25 2.53 2.88 -1.26 -4.49 113.62 111.58 3b4v n SER 46 Ca 0.14 -0.17 0.14 0.00 -1.33 0.00 0.00 58.87 57.65 3b4v n SER 46 Cb 0.49 0.00 0.59 0.00 -0.75 0.00 0.00 64.21 64.54 3b4v n SER 46 CO 0.00 0.00 0.00 1.12 -1.23 0.00 0.00 175.04 174.93 3b4v h HIS 47 N 0.17 0.00 0.04 0.66 2.07 -2.00 -3.49 115.15 112.60 3b4v h HIS 47 Ca 0.00 0.00 -0.38 0.00 -2.85 0.00 0.00 60.37 57.14 3b4v h HIS 47 Cb 0.00 0.00 -0.05 0.00 2.57 0.00 0.00 27.41 29.93 3b4v h HIS 47 CO 0.00 0.11 -2.20 -0.89 -3.07 0.00 0.00 177.93 171.89 3b4v n ILE 48 N -3.28 1.59 -3.01 6.12 5.41 -1.26 -5.18 119.36 119.75 3b4v n ILE 48 Ca 0.00 -0.48 -0.43 0.00 1.00 0.00 0.00 62.75 62.84 3b4v n ILE 48 Cb 0.36 -1.68 0.01 0.00 -0.71 0.00 0.00 39.64 37.61 3b4v n ILE 48 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 176.55 175.01 3b4v n SER 55 N -3.68 6.40 -4.86 4.38 3.41 -1.26 -5.09 113.62 112.92 3b4v n SER 55 Ca -0.42 -3.42 -0.31 0.00 -0.26 0.00 0.00 58.87 54.46 3b4v n SER 55 Cb 0.94 -1.26 -0.04 0.00 -0.26 0.00 0.00 64.21 63.59 3b4v n SER 55 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 3b4v s LEU 56 N -2.80 3.89 1.01 1.04 1.43 -1.26 -4.83 118.68 117.17 3b4v s LEU 56 Ca 0.31 1.27 -0.15 0.00 -1.03 0.00 0.00 54.13 54.53 3b4v s LEU 56 Cb 0.05 -4.13 0.20 0.00 0.03 0.00 0.00 46.19 42.34 3b4v s LEU 56 CO 0.11 -0.35 1.17 -0.94 0.23 0.00 0.00 176.35 176.57 3b4v s SER 57 N -2.78 2.61 0.14 2.29 1.04 -1.26 -4.77 113.70 110.98 3b4v s SER 57 Ca 0.54 0.70 -0.19 0.00 0.48 0.00 0.00 55.95 57.48 3b4v s SER 57 Cb -0.10 -1.04 0.03 0.00 0.10 0.00 0.00 66.02 65.00 3b4v s SER 57 CO 0.25 -3.08 1.69 0.15 0.98 0.00 0.00 173.24 173.24 3b4v h PHE 58 N -1.87 -0.12 -0.59 5.02 3.57 -1.99 -0.74 116.94 120.22 3b4v h PHE 58 Ca -0.47 0.02 -0.10 0.00 3.53 0.00 0.00 57.97 60.95 3b4v h PHE 58 Cb 1.30 0.10 -0.02 0.00 2.79 0.00 0.00 35.95 40.11 3b4v h PHE 58 CO -0.78 -0.10 -0.01 1.25 -2.23 0.00 0.00 178.31 176.44 3b4v h HIS 59 N 0.02 1.14 -0.13 0.41 2.76 -1.99 -1.62 115.15 115.74 3b4v h HIS 59 Ca 0.14 -0.20 -0.12 0.00 -2.20 0.00 0.00 60.37 57.99 3b4v h HIS 59 Cb 0.20 -0.30 -0.01 0.00 1.55 0.00 0.00 27.41 28.86 3b4v h HIS 59 CO -0.26 1.01 -0.45 0.77 -1.30 0.00 0.00 177.93 177.70 3b4v h SER 60 N 0.94 0.32 0.14 3.26 0.02 -1.80 -0.48 113.55 115.96 3b4v h SER 60 Ca 0.17 -0.15 -0.01 0.00 -0.84 0.00 0.00 61.79 60.96 3b4v h SER 60 Cb 0.56 -0.09 0.00 0.00 0.14 0.00 0.00 62.40 63.01 3b4v h SER 60 CO 0.03 0.73 -0.07 0.74 -1.14 0.00 0.00 176.83 177.13 3b4v h THR 61 N 0.25 0.96 -0.61 -2.27 2.02 -0.90 0.11 112.91 112.48 3b4v h THR 61 Ca 0.02 -0.46 0.11 0.00 0.77 0.00 0.00 66.41 66.85 3b4v h THR 61 Cb 0.90 1.25 -0.08 0.00 -1.74 0.00 0.00 68.15 68.47 3b4v h THR 61 CO 0.07 0.11 0.16 0.58 0.37 0.00 0.00 175.52 176.81 3b4v h VAL 62 N -0.41 0.67 -0.44 3.16 2.07 -1.03 -1.43 116.25 118.84 3b4v h VAL 62 Ca -0.02 -0.10 -0.05 0.00 0.82 0.00 0.00 66.70 67.35 3b4v h VAL 62 Cb 0.33 0.35 -0.02 0.00 -1.52 0.00 0.00 31.29 30.43 3b4v h VAL 62 CO 0.03 0.05 0.09 0.40 0.02 0.00 0.00 177.57 178.17 3b4v h ILE 63 N 0.30 1.24 0.00 4.57 1.08 -0.96 -2.88 117.51 120.86 3b4v h ILE 63 Ca 0.32 -0.84 -0.01 0.00 -0.39 0.00 0.00 64.86 63.94 3b4v h ILE 63 Cb 0.45 0.94 -0.00 0.00 -3.07 0.00 0.00 36.82 35.14 3b4v h ILE 63 CO -0.38 0.29 -0.04 -1.13 -0.69 0.00 0.00 178.15 176.20 3b4v h ASN 64 N 0.58 0.00 0.07 1.72 -1.24 0.17 -1.72 115.58 115.16 3b4v h ASN 64 Ca 0.14 0.00 -0.00 0.00 0.71 0.00 0.00 56.30 57.14 3b4v h ASN 64 Cb 0.34 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.39 3b4v h ASN 64 CO 0.00 0.04 -0.03 -0.74 -1.29 0.00 0.00 177.43 175.41 3b4v h HIS 65 N 0.00 -0.08 0.00 0.67 2.76 -1.07 -1.13 115.15 116.30 3b4v h HIS 65 Ca -0.00 -0.00 -0.06 0.00 -2.20 0.00 0.00 60.37 58.10 3b4v h HIS 65 Cb 0.16 0.03 -0.01 0.00 1.55 0.00 0.00 27.41 29.14 3b4v h HIS 65 CO 0.00 0.02 -0.30 1.88 -1.30 0.00 0.00 177.93 178.22 3b4v h TYR 66 N -0.16 0.00 0.16 5.26 -1.99 -1.43 -2.80 116.97 116.02 3b4v h TYR 66 Ca -0.01 0.00 -0.01 0.00 2.00 0.00 0.00 58.73 60.71 3b4v h TYR 66 Cb 0.14 0.00 0.00 0.00 2.00 0.00 0.00 36.73 38.87 3b4v h TYR 66 CO -0.05 0.30 -0.08 -0.09 -0.00 0.00 0.00 178.16 178.24 3b4v h ARG 67 N 0.00 -0.21 -0.98 4.88 2.43 -1.26 -2.43 114.38 116.81 3b4v h ARG 67 Ca -0.00 0.01 0.02 0.00 -0.81 0.00 0.00 59.98 59.20 3b4v h ARG 67 Cb 0.97 0.05 -0.05 0.00 -0.42 0.00 0.00 29.97 30.51 3b4v h ARG 67 CO 0.04 0.19 0.65 0.52 -1.51 0.00 0.00 179.97 179.85 3b4v h MET 68 N -0.69 1.25 0.00 0.20 2.86 -1.10 -1.19 114.93 116.26 3b4v h MET 68 Ca -0.02 -0.08 0.00 0.00 -2.06 0.00 0.00 59.70 57.54 3b4v h MET 68 Cb 0.50 -0.28 0.00 0.00 0.06 0.00 0.00 31.60 31.87 3b4v h MET 68 CO 0.04 0.83 0.00 0.00 1.06 0.00 0.00 176.91 178.83 3b4v h ARG 69 N 1.29 0.00 -0.53 1.72 3.08 -1.61 -3.47 114.38 114.86 3b4v h ARG 69 Ca 0.37 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.42 3b4v h ARG 69 Cb -0.08 0.00 0.00 0.00 0.08 0.00 0.00 29.97 29.97 3b4v h ARG 69 CO -0.10 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 179.21 3b4v n GLY 70 N 0.72 0.73 3.73 0.04 0.00 -0.45 -5.06 105.19 104.91 3b4v n GLY 70 Ca 0.04 -0.74 -0.30 0.00 0.00 0.00 0.00 46.02 45.02 3b4v n GLY 70 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3b4v s HIS 71 N -2.53 2.39 -0.07 1.61 3.76 -0.93 -4.62 115.29 114.90 3b4v s HIS 71 Ca 0.00 1.25 -0.14 0.00 -0.15 0.00 0.00 55.06 56.02 3b4v s HIS 71 Cb 0.00 -3.16 -0.05 0.00 1.11 0.00 0.00 32.58 30.48 3b4v s HIS 71 CO 0.00 -2.30 0.35 -1.54 -0.85 0.00 0.00 174.74 170.41 3b4v s SER 72 N -3.49 6.65 -0.78 1.40 1.04 -1.26 -0.45 113.70 116.82 3b4v s SER 72 Ca 0.63 0.77 -0.01 0.00 0.48 0.00 0.00 55.95 57.82 3b4v s SER 72 Cb -0.17 -2.22 0.37 0.00 0.10 0.00 0.00 66.02 64.10 3b4v s SER 72 CO 0.57 0.24 1.94 -0.81 0.98 0.00 0.00 173.24 176.16 3b4v n PRO 73 N 2.49 2.81 0.00 4.02 -0.04 -1.26 -4.98 135.00 138.04 3b4v n PRO 73 Ca -0.13 -3.58 0.12 0.00 -0.04 0.00 0.00 63.50 59.87 3b4v n PRO 73 Cb 0.52 -2.27 0.31 0.00 -0.04 0.00 0.00 33.50 32.02 3b4v n PRO 73 CO 0.00 0.00 0.00 1.19 -0.04 0.00 0.00 175.50 176.65 3b4v n PHE 74 N -0.60 0.00 -0.18 0.54 3.01 0.40 -3.88 117.46 116.76 3b4v n PHE 74 Ca 0.54 0.00 -0.09 0.00 1.01 0.00 0.00 57.45 58.91 3b4v n PHE 74 Cb 0.35 -0.22 0.01 0.00 -0.01 0.00 0.00 39.48 39.61 3b4v n PHE 74 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3b4v h ALA 75 N 3.22 0.68 0.00 4.37 0.00 -1.63 -3.23 119.26 122.67 3b4v h ALA 75 Ca 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.66 3b4v h ALA 75 Cb 0.50 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.10 3b4v h ALA 75 CO 0.00 0.44 -0.50 -0.97 0.00 0.00 0.00 179.25 178.22 3b4v h ASN 76 N 0.73 0.00 -3.33 0.00 -0.73 -1.88 -3.46 115.58 106.91 3b4v h ASN 76 Ca 0.15 -0.09 -0.56 0.00 1.87 0.00 0.00 56.30 57.67 3b4v h ASN 76 Cb 0.44 0.00 -0.05 0.00 0.27 0.00 0.00 38.32 38.98 3b4v h ASN 76 CO 0.01 0.04 0.34 -0.22 -0.37 0.00 0.00 177.43 177.24 3b4v s LEU 77 N -4.88 4.27 0.28 0.34 2.96 -1.22 -5.05 118.68 115.37 3b4v s LEU 77 Ca 0.06 1.35 0.06 0.00 -0.22 0.00 0.00 54.13 55.38 3b4v s LEU 77 Cb 0.11 -3.33 -0.03 0.00 0.50 0.00 0.00 46.19 43.44 3b4v s LEU 77 CO 0.71 -0.31 0.32 -0.75 -1.32 0.00 0.00 176.35 175.00 3b4v s LYS 78 N 1.54 3.08 -0.18 1.98 2.20 -1.26 -4.97 119.74 122.13 3b4v s LYS 78 Ca 0.43 -1.00 -0.16 0.00 -0.36 0.00 0.00 55.97 54.88 3b4v s LYS 78 Cb -0.18 -2.70 -0.04 0.00 -1.51 0.00 0.00 37.83 33.40 3b4v s LYS 78 CO 0.18 0.29 0.39 0.45 -0.36 0.00 0.00 175.35 176.29 3b4v s SER 79 N -3.98 6.48 0.05 1.43 0.15 -1.26 -4.97 113.70 111.60 3b4v s SER 79 Ca 0.37 0.56 0.08 0.00 0.70 0.00 0.00 55.95 57.66 3b4v s SER 79 Cb -0.08 -2.23 -0.03 0.00 -1.71 0.00 0.00 66.02 61.97 3b4v s SER 79 CO 0.28 -0.02 -0.22 0.00 1.20 0.00 0.00 173.24 174.47 3b4v s VAL 82 N 4.00 0.14 0.23 0.00 -7.23 -0.76 -4.64 120.40 112.15 3b4v s VAL 82 Ca 0.45 -1.15 -0.30 0.00 -1.81 0.00 0.00 61.98 59.17 3b4v s VAL 82 Cb -0.10 -1.33 -0.10 0.00 0.56 0.00 0.00 36.38 35.41 3b4v s VAL 82 CO 0.24 -0.63 1.41 -2.84 -0.31 0.00 0.00 175.10 172.97 3b4v s PRO 83 N -3.86 4.29 0.00 4.82 0.02 -1.26 -1.83 135.00 137.18 3b4v s PRO 83 Ca 0.05 2.25 0.16 0.00 0.02 0.00 0.00 61.00 63.47 3b4v s PRO 83 Cb 0.05 -3.13 -0.16 0.00 0.02 0.00 0.00 34.50 31.27 3b4v s PRO 83 CO -0.11 -0.39 0.69 0.25 -0.33 0.00 0.00 177.00 177.11 3b4v n THR 84 N 2.45 0.00 -3.39 0.99 -2.24 0.12 -4.87 114.28 107.35 3b4v n THR 84 Ca 0.07 -0.13 -0.07 0.00 -2.27 0.00 0.00 64.05 61.64 3b4v n THR 84 Cb 0.41 1.01 -0.07 0.00 -2.10 0.00 0.00 70.33 69.57 3b4v n THR 84 CO 0.00 0.00 0.00 -0.75 -0.57 0.00 0.00 175.07 173.75 3b4v s LYS 85 N -2.48 0.37 -0.01 -0.78 2.20 -1.19 -4.96 119.74 112.89 3b4v s LYS 85 Ca 0.06 0.69 0.00 0.00 -0.36 0.00 0.00 55.97 56.37 3b4v s LYS 85 Cb 0.12 -0.20 -0.04 0.00 -1.51 0.00 0.00 37.83 36.21 3b4v s LYS 85 CO 0.64 -0.56 0.04 -0.51 -0.36 0.00 0.00 175.35 174.61 3b4v s LEU 86 N 2.60 3.72 0.15 5.43 1.43 -1.26 -0.21 118.68 130.55 3b4v s LEU 86 Ca 0.11 0.08 0.06 0.00 -1.03 0.00 0.00 54.13 53.35 3b4v s LEU 86 Cb -0.15 -2.15 -0.04 0.00 0.03 0.00 0.00 46.19 43.88 3b4v s LEU 86 CO -0.16 0.28 -0.13 0.00 0.23 0.00 0.00 176.35 176.57 3b4v s ARG 87 N -1.64 1.13 0.70 1.70 1.70 0.22 -4.72 118.95 118.04 3b4v s ARG 87 Ca 0.21 -1.41 -0.07 0.00 -0.47 0.00 0.00 55.73 53.99 3b4v s ARG 87 Cb -0.12 -0.89 0.05 0.00 -0.57 0.00 0.00 34.95 33.42 3b4v s ARG 87 CO 0.12 0.15 1.02 -1.25 -1.08 0.00 0.00 175.30 174.26 3b4v s PRO 88 N -3.28 2.30 0.01 3.89 0.04 -1.26 -1.54 135.00 135.17 3b4v s PRO 88 Ca 0.15 -0.16 -0.00 0.00 0.04 0.00 0.00 61.00 61.03 3b4v s PRO 88 Cb -0.01 -2.16 -0.01 0.00 0.04 0.00 0.00 34.50 32.36 3b4v s PRO 88 CO 0.03 -1.19 -0.01 1.41 0.04 0.00 0.00 177.00 177.29 3b4v s MET 89 N -5.25 0.20 -0.03 4.56 1.75 -0.45 -4.84 119.30 115.24 3b4v s MET 89 Ca 0.59 -0.36 -0.30 0.00 -1.25 0.00 0.00 55.69 54.37 3b4v s MET 89 Cb -0.11 0.07 -0.04 0.00 2.84 0.00 0.00 34.83 37.60 3b4v s MET 89 CO 0.45 -0.03 1.22 0.45 -0.65 0.00 0.00 175.02 176.46 3b4v s SER 90 N -0.89 7.04 0.06 1.11 0.15 -1.26 -0.41 113.70 119.50 3b4v s SER 90 Ca -0.10 1.87 0.09 0.00 0.70 0.00 0.00 55.95 58.51 3b4v s SER 90 Cb -0.06 -2.56 -0.03 0.00 -1.71 0.00 0.00 66.02 61.66 3b4v s SER 90 CO -0.01 -0.58 -0.24 -0.04 1.20 0.00 0.00 173.24 173.57 3b4v s MET 91 N 2.08 1.54 -0.19 5.44 -1.94 0.29 -4.74 119.30 121.79 3b4v s MET 91 Ca 0.57 -1.10 -0.04 0.00 -1.71 0.00 0.00 55.69 53.41 3b4v s MET 91 Cb -0.26 -1.76 -0.02 0.00 2.01 0.00 0.00 34.83 34.80 3b4v s MET 91 CO 0.23 0.44 -0.03 -1.17 -0.01 0.00 0.00 175.02 174.48 3b4v s LEU 92 N -1.41 3.11 0.15 -0.03 2.96 -0.51 -1.48 118.68 121.47 3b4v s LEU 92 Ca 0.10 -0.24 -0.12 0.00 -0.22 0.00 0.00 54.13 53.65 3b4v s LEU 92 Cb -0.10 -1.77 0.01 0.00 0.50 0.00 0.00 46.19 44.83 3b4v s LEU 92 CO 0.03 0.08 0.33 -0.72 -1.32 0.00 0.00 176.35 174.75 3b4v s TYR 93 N 0.88 0.13 0.01 5.38 -0.85 -0.07 -0.47 117.35 122.36 3b4v s TYR 93 Ca -0.00 -0.49 -0.21 0.00 -0.52 0.00 0.00 57.07 55.85 3b4v s TYR 93 Cb -0.15 0.09 -0.05 0.00 0.38 0.00 0.00 41.96 42.23 3b4v s TYR 93 CO 0.01 -0.71 0.60 0.71 -1.52 0.00 0.00 175.55 174.64 3b4v s TYR 94 N -3.89 3.70 0.60 -3.49 1.51 -0.16 -0.44 117.35 115.18 3b4v s TYR 94 Ca 0.10 1.23 -0.05 0.00 -1.01 0.00 0.00 57.07 57.33 3b4v s TYR 94 Cb 0.03 -2.61 0.13 0.00 -0.11 0.00 0.00 41.96 39.39 3b4v s TYR 94 CO -0.05 0.37 0.82 -0.40 -1.11 0.00 0.00 175.55 175.18 3b4v n ASP 95 N 2.63 0.58 -0.22 2.29 5.68 -0.84 -4.85 116.55 121.82 3b4v n ASP 95 Ca -0.07 -1.61 0.18 0.00 -0.50 0.00 0.00 54.79 52.79 3b4v n ASP 95 Cb 0.51 -0.58 0.51 0.00 -1.14 0.00 0.00 41.12 40.41 3b4v n ASP 95 CO 0.00 0.00 0.00 -2.24 -1.33 0.00 0.00 177.20 173.63 3b4v h ASP 96 N -0.79 0.41 -0.02 -1.12 3.04 -1.99 0.15 116.42 116.10 3b4v h ASP 96 Ca -0.27 0.04 0.00 0.00 -3.24 0.00 0.00 57.03 53.56 3b4v h ASP 96 Cb 0.87 -0.04 0.00 0.00 -1.04 0.00 0.00 39.33 39.11 3b4v h ASP 96 CO 0.24 0.18 0.00 0.61 -2.04 0.00 0.00 179.24 178.23 3b4v n GLY 97 N -1.52 -0.52 2.21 7.15 0.00 -1.26 -4.92 105.19 106.34 3b4v n GLY 97 Ca 0.18 -0.30 -0.09 0.00 0.00 0.00 0.00 46.02 45.81 3b4v n GLY 97 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3b4v n GLN 98 N -0.43 -0.67 -2.86 1.61 1.13 0.54 -5.04 117.38 111.67 3b4v n GLN 98 Ca 0.20 0.62 -0.34 0.00 -1.94 0.00 0.00 57.00 55.54 3b4v n GLN 98 Cb 0.21 -4.56 -0.07 0.00 0.11 0.00 0.00 30.24 25.93 3b4v n GLN 98 CO 0.00 0.00 0.00 -0.80 -1.44 0.00 0.00 177.06 174.82 3b4v s ASN 99 N -2.75 7.03 -0.27 1.08 0.01 -1.26 -4.74 114.94 114.04 3b4v s ASN 99 Ca 0.00 1.67 -0.27 0.00 -0.71 0.00 0.00 52.86 53.55 3b4v s ASN 99 Cb 0.00 -2.53 0.01 0.00 0.41 0.00 0.00 41.25 39.14 3b4v s ASN 99 CO 0.00 -0.25 0.97 -0.63 -1.51 0.00 0.00 177.10 175.68 3b4v s ILE 100 N -1.98 4.67 -0.09 0.60 1.01 -1.26 -1.98 121.20 122.17 3b4v s ILE 100 Ca 0.57 1.71 0.04 0.00 0.00 0.00 0.00 60.65 62.98 3b4v s ILE 100 Cb -0.12 -4.28 -0.00 0.00 0.01 0.00 0.00 42.46 38.06 3b4v s ILE 100 CO 0.17 -0.27 -0.23 -0.63 0.00 0.00 0.00 174.94 173.97 3b4v s ILE 101 N 3.24 2.15 -0.21 2.92 -1.09 0.42 -4.98 121.20 123.66 3b4v s ILE 101 Ca 0.41 -1.00 -0.03 0.00 -2.23 0.00 0.00 60.65 57.81 3b4v s ILE 101 Cb -0.14 -1.82 -0.00 0.00 -1.58 0.00 0.00 42.46 38.92 3b4v s ILE 101 CO 0.10 0.56 -0.08 -0.75 -1.23 0.00 0.00 174.94 173.54 3b4v s LYS 102 N 0.21 3.30 0.03 2.79 2.20 -1.26 -0.89 119.74 126.12 3b4v s LYS 102 Ca -0.14 -0.67 -0.10 0.00 -0.36 0.00 0.00 55.97 54.69 3b4v s LYS 102 Cb -0.17 -2.90 0.01 0.00 -1.51 0.00 0.00 37.83 33.26 3b4v s LYS 102 CO 0.07 -0.19 0.21 0.15 -0.36 0.00 0.00 175.35 175.24 3b4v s LYS 103 N 1.40 0.68 -0.00 4.03 1.02 -0.55 -4.99 119.74 121.33 3b4v s LYS 103 Ca 0.05 -0.54 -0.30 0.00 0.02 0.00 0.00 55.97 55.20 3b4v s LYS 103 Cb -0.14 0.28 -0.05 0.00 -0.52 0.00 0.00 37.83 37.41 3b4v s LYS 103 CO -0.05 -0.19 1.24 -0.51 -0.92 0.00 0.00 175.35 174.91 3b4v s ASP 104 N -1.91 7.02 -0.18 2.83 1.01 -1.26 -0.54 116.67 123.64 3b4v s ASP 104 Ca -0.07 1.95 -0.02 0.00 0.71 0.00 0.00 52.55 55.11 3b4v s ASP 104 Cb -0.02 -2.57 -0.01 0.00 1.01 0.00 0.00 42.92 41.33 3b4v s ASP 104 CO -0.02 -0.57 -0.08 -0.63 0.21 0.00 0.00 175.17 174.08 3b4v s ILE 105 N 1.81 3.30 0.77 0.77 -1.09 0.45 -4.93 121.20 122.27 3b4v s ILE 105 Ca 0.58 -0.55 -0.08 0.00 -2.23 0.00 0.00 60.65 58.38 3b4v s ILE 105 Cb -0.28 -2.45 0.10 0.00 -1.58 0.00 0.00 42.46 38.25 3b4v s ILE 105 CO 0.25 0.47 1.09 -1.10 -1.23 0.00 0.00 174.94 174.43 3b4v s GLN 106 N 0.90 1.82 -1.46 2.79 -1.52 -1.26 -1.34 119.66 119.58 3b4v s GLN 106 Ca -0.02 -0.35 -0.09 0.00 -1.95 0.00 0.00 55.36 52.96 3b4v s GLN 106 Cb -0.15 -2.10 0.04 0.00 -0.22 0.00 0.00 33.01 30.57 3b4v s GLN 106 CO 0.01 -1.52 0.81 0.09 -0.25 0.00 0.00 175.29 174.42 3b4v n ASN 107 N -3.11 -5.48 -0.09 5.90 3.02 -1.25 -4.88 115.26 109.37 3b4v n ASN 107 Ca 0.10 -0.48 -0.22 0.00 -0.03 0.00 0.00 54.58 53.96 3b4v n ASN 107 Cb 0.60 -4.40 -0.12 0.00 -0.61 0.00 0.00 39.78 35.25 3b4v n ASN 107 CO 0.00 0.00 0.00 0.23 -2.62 0.00 0.00 177.26 174.87 3b4v n MET 108 N -4.36 0.66 -4.96 3.52 2.81 -0.83 -4.91 117.12 109.05 3b4v n MET 108 Ca -0.03 0.26 -0.30 0.00 -1.81 0.00 0.00 57.70 55.81 3b4v n MET 108 Cb 0.57 -1.60 -0.17 0.00 -0.71 0.00 0.00 33.22 31.31 3b4v n MET 108 CO 0.00 0.00 0.00 0.42 1.51 0.00 0.00 175.97 177.90 3b4v s ILE 109 N -2.51 1.85 0.01 2.02 1.01 -0.59 -4.74 121.20 118.25 3b4v s ILE 109 Ca -0.31 -0.88 -0.30 0.00 0.00 0.00 0.00 60.65 59.15 3b4v s ILE 109 Cb 0.09 -1.62 -0.06 0.00 0.01 0.00 0.00 42.46 40.88 3b4v s ILE 109 CO 0.63 0.51 1.41 -0.69 0.00 0.00 0.00 174.94 176.81 3b4v s VAL 110 N 0.52 3.67 -0.16 2.92 1.01 -0.67 -0.61 120.40 127.08 3b4v s VAL 110 Ca -0.15 1.06 0.06 0.00 0.00 0.00 0.00 61.98 62.95 3b4v s VAL 110 Cb -0.17 -3.68 -0.13 0.00 0.00 0.00 0.00 36.38 32.39 3b4v s VAL 110 CO 0.06 -0.00 -0.07 1.21 0.00 0.00 0.00 175.10 176.30 3b4v n GLU 111 N 5.35 1.01 -3.84 2.72 4.07 0.71 -4.82 120.64 125.84 3b4v n GLU 111 Ca 0.13 0.05 -0.12 0.00 -0.06 0.00 0.00 57.16 57.17 3b4v n GLU 111 Cb 0.43 -1.34 -0.12 0.00 -0.06 0.00 0.00 31.44 30.35 3b4v n GLU 111 CO 0.00 0.00 0.00 -1.21 -0.06 0.00 0.00 177.13 175.86 3b4v s GLU 112 N -2.34 0.18 0.12 5.31 2.02 -1.11 -4.99 118.70 117.89 3b4v s GLU 112 Ca -0.16 0.09 0.08 0.00 0.02 0.00 0.00 54.97 55.00 3b4v s GLU 112 Cb 0.05 0.08 -0.04 0.00 0.10 0.00 0.00 34.13 34.32 3b4v s GLU 112 CO 0.46 -0.03 -0.13 0.00 0.02 0.00 0.00 175.26 175.58 3b4v s GLY 114 N -2.25 -0.38 0.13 0.00 0.00 -0.76 -4.58 107.32 99.48 3b4v s GLY 114 Ca 0.20 0.76 -0.24 0.00 0.00 0.00 0.00 44.72 45.44 3b4v s GLY 114 CO 0.12 0.24 0.74 0.00 0.00 0.00 0.00 173.10 174.20