#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gi4 s GLN 2 N 0.00 3.20 -0.24 0.54 0.74 -1.26 -5.11 119.66 117.54 3gi4 s GLN 2 Ca 0.00 -0.78 -0.03 0.00 0.05 0.00 0.00 55.36 54.59 3gi4 s GLN 2 Cb 0.00 -2.49 0.01 0.00 1.10 0.00 0.00 33.01 31.63 3gi4 s GLN 2 CO 0.00 0.15 -0.03 0.42 -0.55 0.00 0.00 175.29 175.28 3gi4 s ILE 3 N 0.45 3.24 0.80 -2.34 1.01 -1.26 -5.11 121.20 118.00 3gi4 s ILE 3 Ca -0.13 -0.74 -0.11 0.00 0.00 0.00 0.00 60.65 59.66 3gi4 s ILE 3 Cb -0.17 -2.57 0.09 0.00 0.01 0.00 0.00 42.46 39.82 3gi4 s ILE 3 CO 0.06 0.28 1.16 0.42 0.00 0.00 0.00 174.94 176.86 3gi4 s THR 4 N 1.42 2.04 -0.15 2.92 -4.23 -1.26 -5.00 115.64 111.38 3gi4 s THR 4 Ca 0.03 -0.05 0.18 0.00 -1.18 0.00 0.00 61.69 60.68 3gi4 s THR 4 Cb -0.16 -3.00 0.38 0.00 1.34 0.00 0.00 72.50 71.07 3gi4 s THR 4 CO -0.03 0.00 1.25 0.18 -0.54 0.00 0.00 174.62 175.48 3gi4 n LEU 5 N -3.29 2.93 -0.09 4.79 4.77 -1.26 -4.49 117.00 120.36 3gi4 n LEU 5 Ca 0.09 -3.08 0.08 0.00 -0.03 0.00 0.00 56.01 53.06 3gi4 n LEU 5 Cb 0.61 -0.48 0.43 0.00 -2.33 0.00 0.00 43.42 41.66 3gi4 n LEU 5 CO 0.55 0.71 1.19 -0.50 -1.33 0.00 0.00 177.39 178.02 3gi4 h TRP 6 N 0.68 0.56 -2.53 -1.77 4.06 -2.06 -3.43 115.95 111.46 3gi4 h TRP 6 Ca 0.00 0.01 -0.51 0.00 2.06 0.00 0.00 58.89 60.45 3gi4 h TRP 6 Cb 1.17 -0.18 -0.14 0.00 -1.00 0.00 0.00 29.16 29.01 3gi4 h TRP 6 CO 0.20 0.30 -0.60 -1.59 -3.56 0.00 0.00 178.44 173.19 3gi4 s LYS 7 N -5.51 1.75 0.31 0.49 -2.85 -1.26 -5.11 119.74 107.56 3gi4 s LYS 7 Ca -0.08 -1.99 -0.30 0.00 -1.00 0.00 0.00 55.97 52.60 3gi4 s LYS 7 Cb 0.19 -1.01 -0.12 0.00 -2.06 0.00 0.00 37.83 34.84 3gi4 s LYS 7 CO 0.75 -0.19 1.57 0.54 0.10 0.00 0.00 175.35 178.12 3gi4 n ARG 8 N -0.77 2.69 -1.53 1.78 1.74 -1.26 -4.85 116.66 114.46 3gi4 n ARG 8 Ca -0.04 0.95 -0.41 0.00 -0.77 0.00 0.00 57.85 57.59 3gi4 n ARG 8 Cb 0.67 -2.73 -0.01 0.00 -1.02 0.00 0.00 32.46 29.36 3gi4 n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 3gi4 n PRO 9 N 1.80 2.68 -3.10 5.56 -0.04 -1.26 -4.93 135.00 135.70 3gi4 n PRO 9 Ca 0.07 -2.37 -0.39 0.00 -0.04 0.00 0.00 63.50 60.77 3gi4 n PRO 9 Cb 0.37 -3.13 -0.06 0.00 -0.04 0.00 0.00 33.50 30.65 3gi4 n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3gi4 s LEU 10 N 1.68 4.48 0.08 1.53 1.43 -1.26 -1.33 118.68 125.30 3gi4 s LEU 10 Ca 0.51 1.36 0.00 0.00 -1.03 0.00 0.00 54.13 54.98 3gi4 s LEU 10 Cb 0.14 -3.09 -0.04 0.00 0.03 0.00 0.00 46.19 43.24 3gi4 s LEU 10 CO -0.05 0.12 -0.04 0.68 0.23 0.00 0.00 176.35 177.30 3gi4 s VAL 11 N -0.47 0.44 0.00 -1.59 -7.23 0.12 -4.92 120.40 106.75 3gi4 s VAL 11 Ca 0.34 -1.88 -0.28 0.00 -1.81 0.00 0.00 61.98 58.35 3gi4 s VAL 11 Cb -0.20 -1.66 -0.04 0.00 0.56 0.00 0.00 36.38 35.04 3gi4 s VAL 11 CO 0.21 -0.88 0.90 -0.89 -0.31 0.00 0.00 175.10 174.13 3gi4 s THR 12 N -3.79 4.85 0.25 5.32 2.01 -1.26 -0.54 115.64 122.48 3gi4 s THR 12 Ca 0.11 1.90 0.12 0.00 0.31 0.00 0.00 61.69 64.13 3gi4 s THR 12 Cb 0.07 -4.24 -0.05 0.00 0.01 0.00 0.00 72.50 68.28 3gi4 s THR 12 CO -0.06 0.22 -0.21 0.27 -0.69 0.00 0.00 174.62 174.15 3gi4 s ILE 13 N 0.75 2.41 -0.07 1.82 -4.36 0.75 -1.96 121.20 120.54 3gi4 s ILE 13 Ca 0.47 -2.29 0.02 0.00 -0.26 0.00 0.00 60.65 58.60 3gi4 s ILE 13 Cb -0.21 -2.23 0.01 0.00 1.25 0.00 0.00 42.46 41.28 3gi4 s ILE 13 CO 0.26 -0.32 -0.12 -0.60 0.24 0.00 0.00 174.94 174.39 3gi4 s ARG 14 N -3.26 1.73 -0.23 0.37 3.52 0.74 -1.51 118.95 120.31 3gi4 s ARG 14 Ca 0.27 -0.42 -0.03 0.00 -0.13 0.00 0.00 55.73 55.42 3gi4 s ARG 14 Cb -0.06 -1.43 0.08 0.00 -1.56 0.00 0.00 34.95 31.98 3gi4 s ARG 14 CO 0.13 0.03 0.07 -1.50 -0.81 0.00 0.00 175.30 173.22 3gi4 s ILE 15 N 0.66 0.40 0.00 4.11 2.07 -0.47 -1.20 121.20 126.77 3gi4 s ILE 15 Ca -0.15 -0.72 0.00 0.00 -1.41 0.00 0.00 60.65 58.37 3gi4 s ILE 15 Cb -0.16 -1.10 0.00 0.00 0.13 0.00 0.00 42.46 41.34 3gi4 s ILE 15 CO 0.04 -0.42 0.00 0.61 -1.91 0.00 0.00 174.94 173.26 3gi4 n GLY 16 N 5.08 3.19 1.67 1.50 0.00 -1.26 -2.15 105.19 113.22 3gi4 n GLY 16 Ca -0.07 -0.23 -0.12 0.00 0.00 0.00 0.00 46.02 45.61 3gi4 n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3gi4 n GLY 17 N 0.00 3.32 3.11 -0.02 0.00 -1.26 -4.81 105.19 105.53 3gi4 n GLY 17 Ca 0.00 -0.62 -0.32 0.00 0.00 0.00 0.00 46.02 45.08 3gi4 n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3gi4 s GLN 18 N -1.92 2.78 -0.13 1.61 -1.52 -0.91 -5.11 119.66 114.46 3gi4 s GLN 18 Ca 0.33 -0.75 -0.06 0.00 -1.95 0.00 0.00 55.36 52.92 3gi4 s GLN 18 Cb 0.27 -2.37 -0.04 0.00 -0.22 0.00 0.00 33.01 30.65 3gi4 s GLN 18 CO 0.07 -0.15 0.09 -0.51 -0.25 0.00 0.00 175.29 174.54 3gi4 s LEU 19 N 1.17 4.08 0.09 2.90 1.02 -1.26 -1.37 118.68 125.31 3gi4 s LEU 19 Ca 0.01 0.29 -0.06 0.00 0.02 0.00 0.00 54.13 54.39 3gi4 s LEU 19 Cb -0.14 -2.00 -0.01 0.00 0.02 0.00 0.00 46.19 44.06 3gi4 s LEU 19 CO -0.08 0.33 0.14 -0.54 0.02 0.00 0.00 176.35 176.22 3gi4 s LYS 20 N -0.55 0.84 -0.10 1.70 1.02 -0.57 -4.99 119.74 117.09 3gi4 s LYS 20 Ca 0.11 -1.08 -0.11 0.00 0.02 0.00 0.00 55.97 54.91 3gi4 s LYS 20 Cb -0.12 0.31 -0.05 0.00 -0.52 0.00 0.00 37.83 37.46 3gi4 s LYS 20 CO 0.02 -0.25 0.24 -1.21 -0.92 0.00 0.00 175.35 173.23 3gi4 s GLU 21 N -3.90 3.77 0.02 1.68 0.41 -1.26 -0.18 118.70 119.24 3gi4 s GLU 21 Ca 0.08 0.06 -0.04 0.00 -0.41 0.00 0.00 54.97 54.67 3gi4 s GLU 21 Cb 0.06 -3.25 -0.01 0.00 -1.78 0.00 0.00 34.13 29.14 3gi4 s GLU 21 CO -0.08 0.63 0.05 0.00 -0.49 0.00 0.00 175.26 175.37 3gi4 s ALA 22 N -0.70 -0.07 -0.01 5.21 0.00 0.30 -4.29 121.76 122.21 3gi4 s ALA 22 Ca 0.17 -0.43 -0.29 0.00 0.00 0.00 0.00 51.96 51.42 3gi4 s ALA 22 Cb -0.13 0.15 -0.03 0.00 0.00 0.00 0.00 23.12 23.11 3gi4 s ALA 22 CO 0.06 -0.21 0.93 -0.51 0.00 0.00 0.00 175.76 176.03 3gi4 s LEU 23 N -1.58 4.36 -0.57 0.00 1.43 -0.05 -0.70 118.68 121.57 3gi4 s LEU 23 Ca -0.13 1.57 -0.28 0.00 -1.03 0.00 0.00 54.13 54.26 3gi4 s LEU 23 Cb -0.07 -3.48 0.03 0.00 0.03 0.00 0.00 46.19 42.70 3gi4 s LEU 23 CO -0.01 -0.23 1.26 -0.76 0.23 0.00 0.00 176.35 176.84 3gi4 s LEU 24 N 0.95 3.44 -0.33 1.79 1.43 -0.44 -0.38 118.68 125.15 3gi4 s LEU 24 Ca 0.49 0.19 0.04 0.00 -1.03 0.00 0.00 54.13 53.81 3gi4 s LEU 24 Cb -0.20 -3.16 0.09 0.00 0.03 0.00 0.00 46.19 42.95 3gi4 s LEU 24 CO 0.26 -1.54 0.02 -0.62 0.23 0.00 0.00 176.35 174.71 3gi4 s ASP 25 N 3.36 4.72 0.40 2.29 3.68 -0.16 -4.82 116.67 126.14 3gi4 s ASP 25 Ca 0.46 -2.00 0.29 0.00 2.13 0.00 0.00 52.55 53.43 3gi4 s ASP 25 Cb -0.08 -1.62 1.16 0.00 -1.45 0.00 0.00 42.92 40.93 3gi4 s ASP 25 CO 0.26 -0.35 1.84 0.71 0.13 0.00 0.00 175.17 177.77 3gi4 h THR 26 N 6.63 0.00 -0.01 1.71 1.35 -1.94 -2.59 112.91 118.07 3gi4 h THR 26 Ca -0.07 -0.37 0.00 0.00 -0.55 0.00 0.00 66.41 65.41 3gi4 h THR 26 Cb 1.03 1.24 0.00 0.00 -1.73 0.00 0.00 68.15 68.68 3gi4 h THR 26 CO 0.51 0.00 -0.00 0.61 -0.25 0.00 0.00 175.52 176.39 3gi4 n GLY 27 N 0.04 -0.40 3.37 5.82 0.00 -1.26 -4.81 105.19 107.96 3gi4 n GLY 27 Ca 0.01 -0.35 -0.37 0.00 0.00 0.00 0.00 46.02 45.31 3gi4 n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3gi4 s ALA 28 N -2.02 3.11 0.23 4.61 0.00 -0.98 -4.98 121.76 121.74 3gi4 s ALA 28 Ca 0.41 -1.39 -0.07 0.00 0.00 0.00 0.00 51.96 50.91 3gi4 s ALA 28 Cb 0.21 -2.17 0.21 0.00 0.00 0.00 0.00 23.12 21.38 3gi4 s ALA 28 CO 0.35 -0.85 1.88 -0.44 0.00 0.00 0.00 175.76 176.71 3gi4 h ASP 29 N 8.25 1.09 -2.65 0.00 3.32 -1.87 0.48 116.42 125.04 3gi4 h ASP 29 Ca -0.33 -0.07 -0.62 0.00 0.02 0.00 0.00 57.03 56.03 3gi4 h ASP 29 Cb 1.14 -0.27 -0.16 0.00 0.22 0.00 0.00 39.33 40.25 3gi4 h ASP 29 CO 0.60 0.83 -0.79 -1.81 -1.72 0.00 0.00 179.24 176.36 3gi4 s ASP 30 N -6.13 3.48 -0.14 6.45 1.01 -1.26 -2.78 116.67 117.30 3gi4 s ASP 30 Ca -0.13 -0.96 -0.22 0.00 0.71 0.00 0.00 52.55 51.95 3gi4 s ASP 30 Cb 0.17 -0.27 -0.03 0.00 1.01 0.00 0.00 42.92 43.79 3gi4 s ASP 30 CO 0.82 0.07 0.64 -0.89 0.21 0.00 0.00 175.17 176.01 3gi4 s THR 31 N -2.18 5.05 -0.16 -1.27 2.01 -1.26 -3.71 115.64 114.12 3gi4 s THR 31 Ca 0.26 1.27 0.00 0.00 0.31 0.00 0.00 61.69 63.53 3gi4 s THR 31 Cb -0.06 -3.97 0.03 0.00 0.01 0.00 0.00 72.50 68.51 3gi4 s THR 31 CO 0.13 0.19 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.45 3gi4 s VAL 32 N 1.32 1.46 0.12 3.82 1.01 -0.18 -0.38 120.40 127.57 3gi4 s VAL 32 Ca 0.32 -0.72 0.06 0.00 0.00 0.00 0.00 61.98 61.64 3gi4 s VAL 32 Cb -0.16 -1.47 -0.04 0.00 0.00 0.00 0.00 36.38 34.70 3gi4 s VAL 32 CO 0.13 0.30 -0.02 -0.76 0.00 0.00 0.00 175.10 174.75 3gi4 s LEU 33 N 1.51 3.33 0.85 3.92 1.43 0.12 -0.08 118.68 129.76 3gi4 s LEU 33 Ca 0.02 -0.29 -0.12 0.00 -1.03 0.00 0.00 54.13 52.70 3gi4 s LEU 33 Cb -0.14 -2.05 0.09 0.00 0.03 0.00 0.00 46.19 44.12 3gi4 s LEU 33 CO -0.09 0.14 1.04 -1.84 0.23 0.00 0.00 176.35 175.83 3gi4 n GLU 34 N 0.34 -0.06 -1.64 1.70 0.28 -1.26 -1.87 120.64 118.13 3gi4 n GLU 34 Ca -0.11 0.06 -0.55 0.00 -0.16 0.00 0.00 57.16 56.39 3gi4 n GLU 34 Cb 0.53 -2.30 -0.07 0.00 1.43 0.00 0.00 31.44 31.03 3gi4 n GLU 34 CO 0.00 0.00 0.00 -1.91 -0.16 0.00 0.00 177.13 175.06 3gi4 n GLU 35 N -3.18 1.01 -3.57 3.44 4.07 -1.10 -4.52 120.64 116.80 3gi4 n GLU 35 Ca 0.12 0.37 -0.17 0.00 -0.06 0.00 0.00 57.16 57.42 3gi4 n GLU 35 Cb 0.51 -2.01 -0.07 0.00 -0.06 0.00 0.00 31.44 29.82 3gi4 n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3gi4 s MET 36 N 1.79 0.97 -1.20 5.31 0.23 -1.26 -5.02 119.30 120.13 3gi4 s MET 36 Ca 0.91 0.32 -0.10 0.00 -1.03 0.00 0.00 55.69 55.79 3gi4 s MET 36 Cb -1.05 0.46 0.21 0.00 -1.53 0.00 0.00 34.83 32.92 3gi4 s MET 36 CO 0.57 -0.27 1.53 -1.71 -2.03 0.00 0.00 175.02 173.10 3gi4 n ASN 37 N 1.25 5.43 -4.78 -1.18 4.05 -1.26 -5.01 115.26 113.75 3gi4 n ASN 37 Ca -0.18 -3.10 -0.36 0.00 0.45 0.00 0.00 54.58 51.38 3gi4 n ASN 37 Cb 0.57 -1.46 -0.03 0.00 1.23 0.00 0.00 39.78 40.08 3gi4 n ASN 37 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 177.26 173.45 3gi4 s LEU 38 N -0.17 4.03 0.58 1.20 1.43 -1.26 -5.03 118.68 119.46 3gi4 s LEU 38 Ca 0.38 2.08 -0.17 0.00 -1.03 0.00 0.00 54.13 55.38 3gi4 s LEU 38 Cb 0.01 -4.30 -0.04 0.00 0.03 0.00 0.00 46.19 41.89 3gi4 s LEU 38 CO 0.01 -0.67 1.09 -2.16 0.23 0.00 0.00 176.35 174.84 3gi4 s PRO 39 N -2.73 3.27 0.00 1.29 0.04 -1.26 -4.98 135.00 130.63 3gi4 s PRO 39 Ca 0.62 1.41 0.00 0.00 0.04 0.00 0.00 61.00 63.06 3gi4 s PRO 39 Cb -0.22 -2.01 0.00 0.00 0.04 0.00 0.00 34.50 32.31 3gi4 s PRO 39 CO 0.27 -0.88 0.00 0.41 0.04 0.00 0.00 177.00 176.85 3gi4 n GLY 40 N -0.38 -1.76 3.80 0.56 0.00 -1.26 -5.01 105.19 101.13 3gi4 n GLY 40 Ca 0.10 -2.21 -0.34 0.00 0.00 0.00 0.00 46.02 43.57 3gi4 n GLY 40 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3gi4 s LYS 41 N -0.88 3.64 0.19 1.61 0.00 -1.26 -5.07 119.74 117.99 3gi4 s LYS 41 Ca 0.00 1.34 -0.12 0.00 0.00 0.00 0.00 55.97 57.19 3gi4 s LYS 41 Cb 0.00 -2.07 0.00 0.00 0.00 0.00 0.00 37.83 35.76 3gi4 s LYS 41 CO 0.00 -0.56 0.40 1.67 0.00 0.00 0.00 175.35 176.86 3gi4 s TRP 42 N -2.08 0.24 0.03 1.78 1.48 -1.26 -4.48 118.94 114.65 3gi4 s TRP 42 Ca 0.67 -0.60 0.04 0.00 -1.06 0.00 0.00 56.10 55.14 3gi4 s TRP 42 Cb -0.17 0.13 -0.02 0.00 -1.16 0.00 0.00 33.47 32.26 3gi4 s TRP 42 CO 0.25 -0.85 -0.11 -1.59 -4.06 0.00 0.00 176.95 170.59 3gi4 s LYS 43 N -3.95 0.72 0.43 3.25 -2.85 -0.71 -4.91 119.74 111.71 3gi4 s LYS 43 Ca 0.16 -0.66 -0.23 0.00 -1.00 0.00 0.00 55.97 54.24 3gi4 s LYS 43 Cb 0.01 -0.65 -0.09 0.00 -2.06 0.00 0.00 37.83 35.04 3gi4 s LYS 43 CO 0.02 0.16 1.04 -1.25 0.10 0.00 0.00 175.35 175.41 3gi4 s PRO 44 N -1.11 4.04 0.06 1.78 0.04 -1.26 -0.33 135.00 138.22 3gi4 s PRO 44 Ca -0.02 1.44 -0.13 0.00 0.04 0.00 0.00 61.00 62.32 3gi4 s PRO 44 Cb -0.08 -2.37 0.02 0.00 0.04 0.00 0.00 34.50 32.12 3gi4 s PRO 44 CO 0.01 -0.24 0.30 0.21 0.04 0.00 0.00 177.00 177.32 3gi4 s LYS 45 N -2.79 0.85 -0.10 4.56 2.20 -0.46 -4.89 119.74 119.11 3gi4 s LYS 45 Ca 0.61 -0.58 0.03 0.00 -0.36 0.00 0.00 55.97 55.68 3gi4 s LYS 45 Cb -0.19 0.36 0.00 0.00 -1.51 0.00 0.00 37.83 36.49 3gi4 s LYS 45 CO 0.24 -0.28 -0.21 -1.64 -0.36 0.00 0.00 175.35 173.10 3gi4 s MET 46 N -2.85 2.73 0.07 4.03 -1.94 -1.26 -0.41 119.30 119.67 3gi4 s MET 46 Ca -0.03 -0.77 0.10 0.00 -1.71 0.00 0.00 55.69 53.28 3gi4 s MET 46 Cb 0.00 -2.10 -0.03 0.00 2.01 0.00 0.00 34.83 34.71 3gi4 s MET 46 CO -0.05 0.13 -0.26 0.96 -0.01 0.00 0.00 175.02 175.79 3gi4 s ILE 47 N 0.46 2.23 0.02 2.53 -4.36 -0.67 -4.96 121.20 116.46 3gi4 s ILE 47 Ca -0.17 -1.47 0.07 0.00 -0.26 0.00 0.00 60.65 58.82 3gi4 s ILE 47 Cb -0.17 -1.91 -0.03 0.00 1.25 0.00 0.00 42.46 41.60 3gi4 s ILE 47 CO 0.07 0.29 -0.19 -0.83 0.24 0.00 0.00 174.94 174.52 3gi4 s GLY 48 N -1.48 1.52 0.00 6.27 0.00 -1.26 -1.04 107.32 111.33 3gi4 s GLY 48 Ca 0.13 -1.16 0.00 0.00 0.00 0.00 0.00 44.72 43.68 3gi4 s GLY 48 CO 0.03 -1.03 0.00 0.61 0.00 0.00 0.00 173.10 172.71 3gi4 n GLY 49 N 1.76 4.00 3.72 0.20 0.00 -0.42 -5.00 105.19 109.44 3gi4 n GLY 49 Ca -0.16 -0.85 -0.42 0.00 0.00 0.00 0.00 46.02 44.59 3gi4 n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3gi4 s ILE 50 N -1.16 2.43 0.00 -0.61 1.01 -1.26 -2.33 121.20 119.29 3gi4 s ILE 50 Ca 0.00 0.29 0.00 0.00 0.00 0.00 0.00 60.65 60.94 3gi4 s ILE 50 Cb 0.00 -3.18 0.00 0.00 0.01 0.00 0.00 42.46 39.29 3gi4 s ILE 50 CO 0.00 0.02 0.00 0.61 0.00 0.00 0.00 174.94 175.57 3gi4 n GLY 51 N 3.86 1.63 0.00 6.18 0.00 -1.26 -4.92 105.19 110.68 3gi4 n GLY 51 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.17 3gi4 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3gi4 n GLY 52 N -2.00 0.31 3.61 -0.02 0.00 -0.98 -5.08 105.19 101.03 3gi4 n GLY 52 Ca 0.00 -1.98 -0.27 0.00 0.00 0.00 0.00 46.02 43.77 3gi4 n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3gi4 s PHE 53 N -0.57 2.74 0.18 1.61 0.40 -1.26 -1.31 117.98 119.77 3gi4 s PHE 53 Ca 0.00 -0.18 0.09 0.00 -0.60 0.00 0.00 56.93 56.25 3gi4 s PHE 53 Cb 0.00 -1.33 -0.04 0.00 0.51 0.00 0.00 43.02 42.15 3gi4 s PHE 53 CO 0.00 0.51 -0.20 0.96 0.70 0.00 0.00 175.22 177.19 3gi4 s ILE 54 N -1.70 1.99 -0.07 0.64 -4.36 -0.21 -4.98 121.20 112.51 3gi4 s ILE 54 Ca 0.26 -1.96 -0.20 0.00 -0.26 0.00 0.00 60.65 58.49 3gi4 s ILE 54 Cb -0.09 -1.94 -0.04 0.00 1.25 0.00 0.00 42.46 41.64 3gi4 s ILE 54 CO 0.17 -0.26 0.55 -1.59 0.24 0.00 0.00 174.94 174.05 3gi4 s LYS 55 N -2.78 4.34 0.24 0.37 0.00 -1.26 -1.67 119.74 118.99 3gi4 s LYS 55 Ca 0.18 0.62 0.04 0.00 0.00 0.00 0.00 55.97 56.80 3gi4 s LYS 55 Cb -0.06 -3.41 -0.05 0.00 0.00 0.00 0.00 37.83 34.31 3gi4 s LYS 55 CO 0.08 0.21 -0.01 0.14 0.00 0.00 0.00 175.35 175.77 3gi4 s VAL 56 N 0.40 1.14 -0.20 1.79 -7.23 0.45 -4.33 120.40 112.42 3gi4 s VAL 56 Ca 0.30 -2.05 -0.03 0.00 -1.81 0.00 0.00 61.98 58.39 3gi4 s VAL 56 Cb -0.17 -2.38 -0.01 0.00 0.56 0.00 0.00 36.38 34.38 3gi4 s VAL 56 CO 0.14 -0.31 -0.05 -0.13 -0.31 0.00 0.00 175.10 174.44 3gi4 s ARG 57 N -3.84 3.43 -0.31 4.82 0.52 0.96 -1.35 118.95 123.19 3gi4 s ARG 57 Ca 0.29 -0.61 -0.19 0.00 -0.52 0.00 0.00 55.73 54.70 3gi4 s ARG 57 Cb 0.05 -2.96 -0.01 0.00 0.52 0.00 0.00 34.95 32.55 3gi4 s ARG 57 CO 0.09 -0.08 0.56 -1.14 0.02 0.00 0.00 175.30 174.75 3gi4 s GLN 58 N 1.18 3.87 -0.10 3.54 0.74 0.56 -0.55 119.66 128.89 3gi4 s GLN 58 Ca 0.02 0.17 -0.01 0.00 0.05 0.00 0.00 55.36 55.59 3gi4 s GLN 58 Cb -0.14 -3.73 -0.03 0.00 1.10 0.00 0.00 33.01 30.21 3gi4 s GLN 58 CO -0.01 -0.53 -0.04 0.71 -0.55 0.00 0.00 175.29 174.87 3gi4 s TYR 59 N 2.46 3.03 0.13 1.67 1.51 -0.15 -1.73 117.35 124.27 3gi4 s TYR 59 Ca 0.22 -0.00 0.04 0.00 -1.01 0.00 0.00 57.07 56.31 3gi4 s TYR 59 Cb -0.15 -1.80 -0.04 0.00 -0.11 0.00 0.00 41.96 39.86 3gi4 s TYR 59 CO 0.12 0.28 0.17 -0.51 -1.11 0.00 0.00 175.55 174.49 3gi4 s ASP 60 N -0.54 5.79 -1.32 2.29 1.01 -1.26 -0.92 116.67 121.72 3gi4 s ASP 60 Ca 0.08 0.00 -0.02 0.00 0.71 0.00 0.00 52.55 53.33 3gi4 s ASP 60 Cb -0.12 -1.61 0.01 0.00 1.01 0.00 0.00 42.92 42.21 3gi4 s ASP 60 CO 0.02 0.10 0.81 0.00 0.21 0.00 0.00 175.17 176.31 3gi4 n GLN 61 N -0.16 -5.44 -3.54 8.23 1.13 -1.11 -4.90 117.38 111.58 3gi4 n GLN 61 Ca -0.08 0.67 -0.38 0.00 -1.94 0.00 0.00 57.00 55.27 3gi4 n GLN 61 Cb 0.53 -5.37 -0.09 0.00 0.11 0.00 0.00 30.24 25.42 3gi4 n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 3gi4 s ILE 62 N -3.55 5.28 0.14 5.09 -1.09 -0.35 -4.75 121.20 121.98 3gi4 s ILE 62 Ca 0.12 0.35 -0.30 0.00 -2.23 0.00 0.00 60.65 58.59 3gi4 s ILE 62 Cb -0.06 -3.59 -0.07 0.00 -1.58 0.00 0.00 42.46 37.17 3gi4 s ILE 62 CO 0.80 0.27 1.16 -2.16 -1.23 0.00 0.00 174.94 173.78 3gi4 s PRO 63 N 1.46 4.51 -0.01 2.79 0.05 -1.26 -2.19 135.00 140.35 3gi4 s PRO 63 Ca 0.11 1.78 0.03 0.00 0.05 0.00 0.00 61.00 62.97 3gi4 s PRO 63 Cb -0.15 -3.29 -0.01 0.00 0.05 0.00 0.00 34.50 31.11 3gi4 s PRO 63 CO 0.08 -0.08 -0.09 0.42 0.05 0.00 0.00 177.00 177.38 3gi4 s ILE 64 N 0.22 0.70 -0.21 0.56 1.01 -0.25 -4.58 121.20 118.66 3gi4 s ILE 64 Ca 0.53 -0.37 -0.06 0.00 0.00 0.00 0.00 60.65 60.75 3gi4 s ILE 64 Cb -0.30 -0.58 -0.03 0.00 0.01 0.00 0.00 42.46 41.55 3gi4 s ILE 64 CO 0.34 0.20 0.04 -1.61 0.00 0.00 0.00 174.94 173.90 3gi4 s GLU 65 N -0.19 3.75 -0.26 2.79 8.01 -0.34 -0.47 118.70 131.99 3gi4 s GLU 65 Ca 0.03 -0.45 0.02 0.00 0.01 0.00 0.00 54.97 54.58 3gi4 s GLU 65 Cb -0.04 -3.18 0.07 0.00 -4.31 0.00 0.00 34.13 26.67 3gi4 s GLU 65 CO -0.00 0.06 -0.06 0.42 0.01 0.00 0.00 175.26 175.68 3gi4 s ILE 66 N 0.93 1.92 -1.55 -1.63 1.01 0.37 -0.19 121.20 122.06 3gi4 s ILE 66 Ca 0.03 -1.59 -0.10 0.00 0.00 0.00 0.00 60.65 58.99 3gi4 s ILE 66 Cb -0.14 -2.15 0.08 0.00 0.01 0.00 0.00 42.46 40.26 3gi4 s ILE 66 CO 0.02 -0.15 0.69 0.00 0.00 0.00 0.00 174.94 175.50 3gi4 n GLY 68 N -1.67 1.02 3.74 0.00 0.00 -1.26 -5.00 105.19 102.01 3gi4 n GLY 68 Ca -0.08 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.56 3gi4 n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3gi4 s HIS 69 N -3.26 3.56 0.11 1.61 4.02 -0.05 -5.06 115.29 116.22 3gi4 s HIS 69 Ca 0.00 0.92 -0.30 0.00 1.02 0.00 0.00 55.06 56.70 3gi4 s HIS 69 Cb 0.00 -2.52 -0.06 0.00 -1.02 0.00 0.00 32.58 28.98 3gi4 s HIS 69 CO 0.00 0.25 0.97 0.15 1.02 0.00 0.00 174.74 177.13 3gi4 s LYS 70 N 0.32 4.68 0.09 1.40 1.02 -1.26 -0.48 119.74 125.51 3gi4 s LYS 70 Ca 0.26 1.47 0.01 0.00 0.02 0.00 0.00 55.97 57.73 3gi4 s LYS 70 Cb -0.16 -3.38 -0.04 0.00 -0.52 0.00 0.00 37.83 33.74 3gi4 s LYS 70 CO 0.11 0.18 -0.05 0.00 -0.92 0.00 0.00 175.35 174.67 3gi4 s ALA 71 N 0.07 0.87 -0.21 5.17 0.00 0.38 -4.68 121.76 123.36 3gi4 s ALA 71 Ca 0.48 -1.32 -0.10 0.00 0.00 0.00 0.00 51.96 51.01 3gi4 s ALA 71 Cb -0.24 0.21 0.07 0.00 0.00 0.00 0.00 23.12 23.17 3gi4 s ALA 71 CO 0.30 -0.27 0.49 -1.50 0.00 0.00 0.00 175.76 174.77 3gi4 s ILE 72 N -3.70 -0.20 -0.79 0.00 2.07 -1.26 -1.09 121.20 116.22 3gi4 s ILE 72 Ca 0.11 0.08 0.00 0.00 -1.41 0.00 0.00 60.65 59.43 3gi4 s ILE 72 Cb 0.06 -0.73 0.00 0.00 0.13 0.00 0.00 42.46 41.92 3gi4 s ILE 72 CO -0.06 0.03 0.00 0.61 -1.91 0.00 0.00 174.94 173.62 3gi4 n GLY 73 N 4.57 -0.64 3.73 1.50 0.00 -0.93 -4.86 105.19 108.55 3gi4 n GLY 73 Ca -0.19 -0.70 -0.41 0.00 0.00 0.00 0.00 46.02 44.72 3gi4 n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3gi4 s THR 74 N -3.00 4.22 -0.05 2.61 2.01 -1.26 -1.21 115.64 118.96 3gi4 s THR 74 Ca 0.00 1.77 0.03 0.00 0.31 0.00 0.00 61.69 63.80 3gi4 s THR 74 Cb 0.00 -4.13 0.00 0.00 0.01 0.00 0.00 72.50 68.38 3gi4 s THR 74 CO 0.00 0.24 -0.14 0.68 -0.69 0.00 0.00 174.62 174.71 3gi4 s VAL 75 N 0.28 1.23 -0.24 3.82 -7.23 -0.10 -4.46 120.40 113.70 3gi4 s VAL 75 Ca 0.51 -0.57 -0.10 0.00 -1.81 0.00 0.00 61.98 60.01 3gi4 s VAL 75 Cb -0.27 -1.08 -0.05 0.00 0.56 0.00 0.00 36.38 35.54 3gi4 s VAL 75 CO 0.31 0.37 0.15 -0.76 -0.31 0.00 0.00 175.10 174.86 3gi4 s LEU 76 N 0.33 4.06 -0.14 1.32 1.43 0.49 -0.98 118.68 125.19 3gi4 s LEU 76 Ca -0.09 0.09 -0.01 0.00 -1.03 0.00 0.00 54.13 53.09 3gi4 s LEU 76 Cb -0.13 -2.09 -0.02 0.00 0.03 0.00 0.00 46.19 43.99 3gi4 s LEU 76 CO 0.03 0.06 -0.11 -0.69 0.23 0.00 0.00 176.35 175.88 3gi4 s VAL 77 N 1.06 3.21 -0.01 -1.59 1.01 0.28 0.13 120.40 124.49 3gi4 s VAL 77 Ca 0.07 -0.60 -0.13 0.00 0.00 0.00 0.00 61.98 61.33 3gi4 s VAL 77 Cb -0.14 -2.37 0.04 0.00 0.00 0.00 0.00 36.38 33.91 3gi4 s VAL 77 CO 0.04 0.51 0.58 0.61 0.00 0.00 0.00 175.10 176.84 3gi4 n GLY 78 N 3.68 0.43 2.64 4.51 0.00 -0.78 -0.03 105.19 115.64 3gi4 n GLY 78 Ca -0.18 -0.92 -0.41 0.00 0.00 0.00 0.00 46.02 44.51 3gi4 n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3gi4 n PRO 79 N -0.42 2.99 -3.70 1.61 -0.04 -1.26 -2.71 135.00 131.48 3gi4 n PRO 79 Ca 0.02 -2.45 -0.35 0.00 -0.04 0.00 0.00 63.50 60.68 3gi4 n PRO 79 Cb 0.26 -3.14 -0.05 0.00 -0.04 0.00 0.00 33.50 30.52 3gi4 n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 3gi4 s THR 80 N 3.03 5.24 -0.02 0.52 -1.32 -1.26 -5.01 115.64 116.83 3gi4 s THR 80 Ca 0.53 0.32 0.32 0.00 -1.21 0.00 0.00 61.69 61.64 3gi4 s THR 80 Cb 0.15 -3.59 0.38 0.00 -1.51 0.00 0.00 72.50 67.93 3gi4 s THR 80 CO -0.07 0.39 1.91 1.55 -2.21 0.00 0.00 174.62 176.19 3gi4 h PRO 81 N 4.09 0.00 -3.97 7.08 0.13 -1.98 -3.42 132.00 133.92 3gi4 h PRO 81 Ca -0.50 0.00 -0.24 0.00 -0.87 0.00 0.00 66.00 64.39 3gi4 h PRO 81 Cb 1.20 0.00 -0.26 0.00 0.13 0.00 0.00 31.00 32.07 3gi4 h PRO 81 CO 0.65 0.00 -0.72 0.14 -0.23 0.00 0.00 178.00 177.84 3gi4 s VAL 82 N -3.58 0.15 0.12 1.56 -7.23 -1.26 -5.05 120.40 105.12 3gi4 s VAL 82 Ca 0.02 -0.33 -0.30 0.00 -1.81 0.00 0.00 61.98 59.56 3gi4 s VAL 82 Cb 0.08 -0.18 -0.06 0.00 0.56 0.00 0.00 36.38 36.78 3gi4 s VAL 82 CO 0.56 -0.11 1.14 0.20 -0.31 0.00 0.00 175.10 176.57 3gi4 s ASN 83 N -0.47 7.18 -0.19 4.85 0.01 -1.26 -4.60 114.94 120.47 3gi4 s ASN 83 Ca -0.04 2.04 0.01 0.00 -0.71 0.00 0.00 52.86 54.16 3gi4 s ASN 83 Cb -0.03 -2.59 0.04 0.00 0.41 0.00 0.00 41.25 39.07 3gi4 s ASN 83 CO -0.00 -0.34 -0.11 -0.63 -1.51 0.00 0.00 177.10 174.51 3gi4 s ILE 84 N 0.41 1.65 -0.39 0.60 1.01 0.88 -0.87 121.20 124.48 3gi4 s ILE 84 Ca 0.54 -0.95 -0.21 0.00 0.00 0.00 0.00 60.65 60.02 3gi4 s ILE 84 Cb -0.29 -1.69 0.01 0.00 0.01 0.00 0.00 42.46 40.51 3gi4 s ILE 84 CO 0.32 0.23 0.69 -0.63 0.00 0.00 0.00 174.94 175.55 3gi4 s ILE 85 N 1.40 4.81 0.66 2.92 -1.09 0.49 -1.01 121.20 129.39 3gi4 s ILE 85 Ca -0.00 0.51 0.04 0.00 -2.23 0.00 0.00 60.65 58.97 3gi4 s ILE 85 Cb -0.16 -4.17 0.12 0.00 -1.58 0.00 0.00 42.46 36.67 3gi4 s ILE 85 CO -0.09 -0.46 0.92 -0.83 -1.23 0.00 0.00 174.94 173.24 3gi4 s GLY 86 N 1.90 1.74 0.49 6.18 0.00 -1.24 -0.99 107.32 115.40 3gi4 s GLY 86 Ca 0.26 -1.97 0.14 0.00 0.00 0.00 0.00 44.72 43.16 3gi4 s GLY 86 CO 0.17 -1.43 2.11 3.21 0.00 0.00 0.00 173.10 177.16 3gi4 h ARG 87 N -0.24 0.15 -0.53 2.90 3.08 -0.84 -1.10 114.38 117.80 3gi4 h ARG 87 Ca -0.33 -0.01 0.13 0.00 0.07 0.00 0.00 59.98 59.84 3gi4 h ARG 87 Cb 1.27 -0.03 -0.03 0.00 0.08 0.00 0.00 29.97 31.26 3gi4 h ARG 87 CO 0.39 0.10 0.37 -2.95 -1.07 0.00 0.00 179.97 176.81 3gi4 h ASN 88 N 0.16 0.12 0.00 7.04 -1.07 -1.79 -2.64 115.58 117.40 3gi4 h ASN 88 Ca 0.07 0.00 -0.30 0.00 0.07 0.00 0.00 56.30 56.15 3gi4 h ASN 88 Cb 0.09 -0.02 -0.06 0.00 -2.07 0.00 0.00 38.32 36.26 3gi4 h ASN 88 CO -0.01 0.07 -2.11 0.18 0.07 0.00 0.00 177.43 175.62 3gi4 n LEU 89 N -4.42 0.12 -0.31 6.14 4.77 -0.63 -4.40 117.00 118.26 3gi4 n LEU 89 Ca 0.09 -0.00 0.04 0.00 -0.03 0.00 0.00 56.01 56.11 3gi4 n LEU 89 Cb 0.51 0.36 0.19 0.00 -2.33 0.00 0.00 43.42 42.14 3gi4 n LEU 89 CO 0.36 0.42 1.16 -0.07 -1.33 0.00 0.00 177.39 177.92 3gi4 h LEU 90 N 0.00 0.73 -1.11 2.23 3.38 -1.06 -1.36 115.31 118.11 3gi4 h LEU 90 Ca -0.44 0.05 -0.01 0.00 0.09 0.00 0.00 57.88 57.57 3gi4 h LEU 90 Cb 1.99 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 42.61 3gi4 h LEU 90 CO 0.02 0.40 0.46 0.71 0.09 0.00 0.00 178.44 180.12 3gi4 h THR 91 N 0.83 1.22 0.00 0.22 1.35 -1.70 -1.72 112.91 113.11 3gi4 h THR 91 Ca 0.42 -0.51 -0.05 0.00 -0.55 0.00 0.00 66.41 65.72 3gi4 h THR 91 Cb 0.40 0.14 -0.01 0.00 -1.73 0.00 0.00 68.15 66.95 3gi4 h THR 91 CO -0.26 0.24 -0.23 1.56 -0.25 0.00 0.00 175.52 176.58 3gi4 h GLN 92 N 1.08 0.00 -0.54 4.72 4.20 -1.46 -1.99 115.11 121.12 3gi4 h GLN 92 Ca 0.28 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.99 3gi4 h GLN 92 Cb -0.02 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.76 3gi4 h GLN 92 CO -0.05 0.23 0.00 0.44 -0.67 0.00 0.00 178.83 178.78 3gi4 n ILE 93 N -3.89 0.71 -1.48 2.54 -5.35 -1.07 -4.92 119.36 105.90 3gi4 n ILE 93 Ca -0.02 -0.80 0.00 0.00 -0.27 0.00 0.00 62.75 61.66 3gi4 n ILE 93 Cb 0.32 0.63 0.00 0.00 -1.74 0.00 0.00 39.64 38.85 3gi4 n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3gi4 n GLY 94 N 1.51 0.44 3.70 3.28 0.00 -0.75 -5.02 105.19 108.36 3gi4 n GLY 94 Ca 0.21 -0.93 -0.41 0.00 0.00 0.00 0.00 46.02 44.89 3gi4 n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3gi4 s THR 96 N 1.32 1.83 -0.12 0.00 -4.23 -1.26 -4.62 115.64 108.56 3gi4 s THR 96 Ca 0.41 -2.23 -0.10 0.00 -1.18 0.00 0.00 61.69 58.59 3gi4 s THR 96 Cb -0.18 -2.11 -0.05 0.00 1.34 0.00 0.00 72.50 71.50 3gi4 s THR 96 CO 0.18 -0.55 0.21 -0.76 -0.54 0.00 0.00 174.62 173.17 3gi4 s LEU 97 N -3.35 4.36 -0.02 4.79 1.43 -1.26 -5.10 118.68 119.53 3gi4 s LEU 97 Ca 0.24 0.53 0.01 0.00 -1.03 0.00 0.00 54.13 53.88 3gi4 s LEU 97 Cb -0.01 -2.21 0.01 0.00 0.03 0.00 0.00 46.19 44.01 3gi4 s LEU 97 CO 0.08 0.31 -0.03 0.20 0.23 0.00 0.00 176.35 177.15 3gi4 s ASN 98 N -0.61 0.51 0.00 2.29 -0.87 -1.26 -5.30 114.94 109.70 3gi4 s ASN 98 Ca 0.16 -0.06 0.00 0.00 -1.57 0.00 0.00 52.86 51.38 3gi4 s ASN 98 Cb -0.13 -0.17 0.00 0.00 -0.02 0.00 0.00 41.25 40.94 3gi4 s ASN 98 CO 0.05 -0.02 0.00 2.22 -2.57 0.00 0.00 177.10 176.78