#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 3.84 -0.17 0.54 0.74 -1.26 -5.10 119.66 118.26 3gi4 s GLN 2 Ca 0.00 -0.28 0.01 0.00 0.05 0.00 0.00 55.36 55.13 3gi4 s GLN 2 Cb 0.00 -3.22 0.02 0.00 1.10 0.00 0.00 33.01 30.92 3gi4 s GLN 2 CO 0.00 0.41 -0.16 0.42 -0.55 0.00 0.00 175.29 175.41 3gi4 s ILE 3 N 0.01 1.77 0.75 -2.34 1.01 -1.26 -5.13 121.20 116.01 3gi4 s ILE 3 Ca 0.07 -0.79 -0.09 0.00 0.00 0.00 0.00 60.65 59.84 3gi4 s ILE 3 Cb -0.12 -1.65 0.08 0.00 0.01 0.00 0.00 42.46 40.78 3gi4 s ILE 3 CO 0.00 0.46 1.09 0.42 0.00 0.00 0.00 174.94 176.91 3gi4 s THR 4 N 1.40 2.16 -0.13 2.92 -4.23 -1.26 -5.04 115.64 111.46 3gi4 s THR 4 Ca 0.04 -0.17 0.16 0.00 -1.18 0.00 0.00 61.69 60.55 3gi4 s THR 4 Cb -0.13 -2.99 0.28 0.00 1.34 0.00 0.00 72.50 71.00 3gi4 s THR 4 CO -0.11 0.00 1.15 0.18 -0.54 0.00 0.00 174.62 175.29 3gi4 n LEU 5 N -3.10 2.16 0.21 4.79 4.77 -1.26 -4.54 117.00 120.03 3gi4 n LEU 5 Ca 0.08 -2.99 0.09 0.00 -0.03 0.00 0.00 56.01 53.17 3gi4 n LEU 5 Cb 0.61 -0.40 0.39 0.00 -2.33 0.00 0.00 43.42 41.69 3gi4 n LEU 5 CO 0.53 0.75 0.77 -0.50 -1.33 0.00 0.00 177.39 177.61 3gi4 h TRP 6 N 0.14 0.00 -2.15 -1.77 6.55 -2.07 -3.44 115.95 113.21 3gi4 h TRP 6 Ca -0.00 0.00 -0.61 0.00 0.95 0.00 0.00 58.89 59.23 3gi4 h TRP 6 Cb 1.05 0.00 -0.14 0.00 -0.86 0.00 0.00 29.16 29.21 3gi4 h TRP 6 CO 0.11 0.24 -0.74 0.15 -1.05 0.00 0.00 178.44 177.14 3gi4 s LYS 7 N -3.53 1.73 0.26 0.49 -0.14 -1.26 -5.11 119.74 112.18 3gi4 s LYS 7 Ca 0.01 -1.79 -0.31 0.00 -1.36 0.00 0.00 55.97 52.52 3gi4 s LYS 7 Cb 0.09 -1.77 -0.12 0.00 -1.68 0.00 0.00 37.83 34.35 3gi4 s LYS 7 CO 0.65 0.29 1.58 0.54 -0.76 0.00 0.00 175.35 177.65 3gi4 n ARG 8 N -0.66 2.53 -1.46 1.68 1.74 -1.26 -4.86 116.66 114.36 3gi4 n ARG 8 Ca -0.05 0.90 -0.40 0.00 -0.77 0.00 0.00 57.85 57.53 3gi4 n ARG 8 Cb 0.61 -2.67 -0.02 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 2.50 2.62 -3.15 5.56 -0.04 -1.26 -4.93 135.00 136.30 3gi4 n PRO 9 Ca 0.11 -2.29 -0.39 0.00 -0.04 0.00 0.00 63.50 60.89 3gi4 n PRO 9 Cb 0.35 -3.07 -0.05 0.00 -0.04 0.00 0.00 33.50 30.68 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 1.50 4.43 0.12 1.53 1.43 -1.26 -1.29 118.68 125.15 3gi4 s LEU 10 Ca 0.52 1.25 0.03 0.00 -1.03 0.00 0.00 54.13 54.90 3gi4 s LEU 10 Cb 0.14 -3.01 -0.04 0.00 0.03 0.00 0.00 46.19 43.31 3gi4 s LEU 10 CO -0.03 0.09 -0.08 0.68 0.23 0.00 0.00 176.35 177.23 3gi4 s VAL 11 N -0.21 0.90 -0.04 -1.59 -7.23 0.40 -4.93 120.40 107.70 3gi4 s VAL 11 Ca 0.33 -1.99 -0.24 0.00 -1.81 0.00 0.00 61.98 58.27 3gi4 s VAL 11 Cb -0.19 -1.76 -0.04 0.00 0.56 0.00 0.00 36.38 34.95 3gi4 s VAL 11 CO 0.19 -0.82 0.73 -0.89 -0.31 0.00 0.00 175.10 174.00 3gi4 s THR 12 N -3.50 4.97 0.18 5.32 2.01 -1.26 -0.43 115.64 122.94 3gi4 s THR 12 Ca 0.14 1.52 0.10 0.00 0.31 0.00 0.00 61.69 63.75 3gi4 s THR 12 Cb 0.04 -4.07 -0.04 0.00 0.01 0.00 0.00 72.50 68.44 3gi4 s THR 12 CO -0.02 0.27 -0.15 0.27 -0.69 0.00 0.00 174.62 174.30 3gi4 s ILE 13 N 0.62 2.87 -0.17 1.82 -4.36 0.48 -2.39 121.20 120.07 3gi4 s ILE 13 Ca 0.39 -1.80 -0.00 0.00 -0.26 0.00 0.00 60.65 58.98 3gi4 s ILE 13 Cb -0.18 -2.40 0.00 0.00 1.25 0.00 0.00 42.46 41.12 3gi4 s ILE 13 CO 0.20 -0.11 -0.15 -0.60 0.24 0.00 0.00 174.94 174.52 3gi4 s ARG 14 N -2.76 3.20 -0.07 0.37 3.52 -0.01 -1.68 118.95 121.52 3gi4 s ARG 14 Ca 0.23 -0.75 -0.03 0.00 -0.13 0.00 0.00 55.73 55.05 3gi4 s ARG 14 Cb -0.08 -2.67 0.04 0.00 -1.56 0.00 0.00 34.95 30.68 3gi4 s ARG 14 CO 0.13 -0.05 0.15 -1.50 -0.81 0.00 0.00 175.30 173.22 3gi4 s ILE 15 N 0.98 -0.18 -1.52 4.11 2.07 -0.17 -1.54 121.20 124.95 3gi4 s ILE 15 Ca -0.02 0.30 -0.04 0.00 -1.41 0.00 0.00 60.65 59.47 3gi4 s ILE 15 Cb -0.15 -0.27 0.01 0.00 0.13 0.00 0.00 42.46 42.19 3gi4 s ILE 15 CO -0.03 0.12 0.43 0.61 -1.91 0.00 0.00 174.94 174.17 3gi4 n GLY 16 N 4.92 -0.51 2.73 1.50 0.00 -1.26 -1.02 105.19 111.54 3gi4 n GLY 16 Ca -0.13 0.09 0.00 0.00 0.00 0.00 0.00 46.02 45.99 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 -1.32 0.54 3.72 -0.02 0.00 -1.26 -5.01 105.19 101.84 3gi4 n GLY 17 Ca -0.13 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.55 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 -0.40 3.02 -0.18 1.61 -1.52 -0.19 -5.10 119.66 116.90 3gi4 s GLN 18 Ca 0.00 -0.42 -0.09 0.00 -1.95 0.00 0.00 55.36 52.90 3gi4 s GLN 18 Cb 0.00 -2.83 -0.05 0.00 -0.22 0.00 0.00 33.01 29.91 3gi4 s GLN 18 CO 0.00 0.69 0.11 -0.51 -0.25 0.00 0.00 175.29 175.33 3gi4 s LEU 19 N -1.16 4.11 0.09 2.90 1.43 -1.26 -1.00 118.68 123.79 3gi4 s LEU 19 Ca 0.16 0.22 0.02 0.00 -1.03 0.00 0.00 54.13 53.50 3gi4 s LEU 19 Cb -0.12 -2.05 -0.04 0.00 0.03 0.00 0.00 46.19 44.02 3gi4 s LEU 19 CO 0.06 0.21 -0.07 -0.54 0.23 0.00 0.00 176.35 176.24 3gi4 s LYS 20 N 0.16 0.81 -0.07 1.70 1.02 -0.67 -4.98 119.74 117.70 3gi4 s LYS 20 Ca 0.08 -1.28 -0.12 0.00 0.02 0.00 0.00 55.97 54.67 3gi4 s LYS 20 Cb -0.11 -0.23 -0.05 0.00 -0.52 0.00 0.00 37.83 36.92 3gi4 s LYS 20 CO -0.01 -0.01 0.29 -1.21 -0.92 0.00 0.00 175.35 173.50 3gi4 s GLU 21 N -3.60 3.81 0.02 1.68 0.41 -1.26 -0.39 118.70 119.38 3gi4 s GLU 21 Ca 0.10 0.17 -0.03 0.00 -0.41 0.00 0.00 54.97 54.80 3gi4 s GLU 21 Cb 0.04 -3.25 -0.02 0.00 -1.78 0.00 0.00 34.13 29.12 3gi4 s GLU 21 CO -0.04 0.64 0.03 0.00 -0.49 0.00 0.00 175.26 175.39 3gi4 s ALA 22 N -0.78 0.04 -0.23 5.21 0.00 0.43 -4.58 121.76 121.86 3gi4 s ALA 22 Ca 0.19 -0.57 -0.16 0.00 0.00 0.00 0.00 51.96 51.43 3gi4 s ALA 22 Cb -0.14 0.17 -0.04 0.00 0.00 0.00 0.00 23.12 23.11 3gi4 s ALA 22 CO 0.08 -0.22 0.41 -1.17 0.00 0.00 0.00 175.76 174.86 3gi4 s LEU 23 N -1.74 4.11 -0.28 0.00 2.96 0.05 -0.45 118.68 123.33 3gi4 s LEU 23 Ca -0.11 0.46 -0.29 0.00 -0.22 0.00 0.00 54.13 53.97 3gi4 s LEU 23 Cb -0.06 -2.51 -0.01 0.00 0.50 0.00 0.00 46.19 44.11 3gi4 s LEU 23 CO -0.02 -0.13 1.49 -0.76 -1.32 0.00 0.00 176.35 175.60 3gi4 s LEU 24 N 1.64 3.82 -0.46 -0.68 1.43 -0.41 -0.41 118.68 123.61 3gi4 s LEU 24 Ca 0.18 1.33 0.03 0.00 -1.03 0.00 0.00 54.13 54.64 3gi4 s LEU 24 Cb -0.15 -3.54 0.13 0.00 0.03 0.00 0.00 46.19 42.66 3gi4 s LEU 24 CO 0.09 -1.25 0.24 -0.62 0.23 0.00 0.00 176.35 175.03 3gi4 s ASP 25 N 3.80 3.93 0.55 2.29 -1.08 -0.51 -4.78 116.67 120.87 3gi4 s ASP 25 Ca 0.65 -2.73 0.34 0.00 -0.52 0.00 0.00 52.55 50.29 3gi4 s ASP 25 Cb -0.20 -1.27 1.48 0.00 -1.46 0.00 0.00 42.92 41.47 3gi4 s ASP 25 CO 0.28 -0.26 2.03 0.71 0.52 0.00 0.00 175.17 178.45 3gi4 h THR 26 N 5.40 0.13 0.00 1.71 1.35 -1.93 -1.89 112.91 117.69 3gi4 h THR 26 Ca -0.04 -0.52 0.00 0.00 -0.55 0.00 0.00 66.41 65.30 3gi4 h THR 26 Cb 0.92 1.45 0.00 0.00 -1.73 0.00 0.00 68.15 68.79 3gi4 h THR 26 CO 0.56 0.04 0.00 0.61 -0.25 0.00 0.00 175.52 176.48 3gi4 n GLY 27 N -0.19 -0.99 3.37 5.82 0.00 -1.26 -4.76 105.19 107.17 3gi4 n GLY 27 Ca -0.00 -0.17 -0.35 0.00 0.00 0.00 0.00 46.02 45.50 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 -2.00 2.94 0.24 4.61 0.00 -0.71 -4.98 121.76 121.87 3gi4 s ALA 28 Ca 0.40 -1.14 -0.06 0.00 0.00 0.00 0.00 51.96 51.16 3gi4 s ALA 28 Cb 0.18 -1.83 0.24 0.00 0.00 0.00 0.00 23.12 21.71 3gi4 s ALA 28 CO 0.31 -0.42 1.88 -0.44 0.00 0.00 0.00 175.76 177.09 3gi4 h ASP 29 N 8.10 1.13 -4.16 0.00 3.32 -1.86 0.91 116.42 123.86 3gi4 h ASP 29 Ca -0.40 -0.08 -0.65 0.00 0.02 0.00 0.00 57.03 55.92 3gi4 h ASP 29 Cb 1.17 -0.29 -0.24 0.00 0.22 0.00 0.00 39.33 40.19 3gi4 h ASP 29 CO 0.59 0.88 -0.86 -1.81 -1.72 0.00 0.00 179.24 176.32 3gi4 s ASP 30 N -6.22 2.98 -0.11 6.45 1.01 -1.26 -2.30 116.67 117.22 3gi4 s ASP 30 Ca -0.13 -0.64 -0.30 0.00 0.71 0.00 0.00 52.55 52.20 3gi4 s ASP 30 Cb 0.17 -0.23 -0.01 0.00 1.01 0.00 0.00 42.92 43.86 3gi4 s ASP 30 CO 0.83 0.18 1.06 -0.89 0.21 0.00 0.00 175.17 176.56 3gi4 s THR 31 N -0.94 4.64 -0.08 -1.27 2.01 -1.26 -3.88 115.64 114.86 3gi4 s THR 31 Ca 0.11 1.93 -0.00 0.00 0.31 0.00 0.00 61.69 64.03 3gi4 s THR 31 Cb -0.10 -4.24 0.02 0.00 0.01 0.00 0.00 72.50 68.20 3gi4 s THR 31 CO 0.04 -0.02 -0.05 -0.69 -0.69 0.00 0.00 174.62 173.20 3gi4 s VAL 32 N 2.20 0.78 0.09 3.82 1.01 -0.67 -1.65 120.40 125.97 3gi4 s VAL 32 Ca 0.50 -0.17 0.06 0.00 0.00 0.00 0.00 61.98 62.38 3gi4 s VAL 32 Cb -0.20 -0.82 -0.04 0.00 0.00 0.00 0.00 36.38 35.32 3gi4 s VAL 32 CO 0.18 0.31 -0.09 -0.76 0.00 0.00 0.00 175.10 174.74 3gi4 s LEU 33 N 1.54 3.06 0.94 3.92 1.43 0.71 -0.77 118.68 129.52 3gi4 s LEU 33 Ca 0.00 -0.35 -0.11 0.00 -1.03 0.00 0.00 54.13 52.65 3gi4 s LEU 33 Cb -0.13 -1.84 0.16 0.00 0.03 0.00 0.00 46.19 44.41 3gi4 s LEU 33 CO -0.05 0.19 1.12 -1.61 0.23 0.00 0.00 176.35 176.24 3gi4 s GLU 34 N -2.07 0.79 0.03 1.70 2.02 -1.26 -1.50 118.70 118.41 3gi4 s GLU 34 Ca 0.21 1.40 -0.38 0.00 0.02 0.00 0.00 54.97 56.21 3gi4 s GLU 34 Cb -0.11 -1.71 -0.18 0.00 0.10 0.00 0.00 34.13 32.23 3gi4 s GLU 34 CO 0.13 -2.74 1.24 -1.91 0.02 0.00 0.00 175.26 171.99 3gi4 n GLU 35 N -4.30 0.63 -3.48 1.61 4.07 -1.25 -4.58 120.64 113.36 3gi4 n GLU 35 Ca 0.10 0.23 -0.10 0.00 -0.06 0.00 0.00 57.16 57.33 3gi4 n GLU 35 Cb 0.52 -1.81 -0.02 0.00 -0.06 0.00 0.00 31.44 30.08 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 0.38 1.17 -0.11 5.31 0.23 -1.26 -5.04 119.30 119.99 3gi4 s MET 36 Ca 0.88 -0.46 -0.22 0.00 -1.03 0.00 0.00 55.69 54.86 3gi4 s MET 36 Cb -1.10 0.52 -0.03 0.00 -1.53 0.00 0.00 34.83 32.69 3gi4 s MET 36 CO 0.52 -0.52 0.66 -0.80 -2.03 0.00 0.00 175.02 172.86 3gi4 s ASN 37 N -2.69 6.87 0.05 -1.18 0.02 -1.26 -5.05 114.94 111.71 3gi4 s ASN 37 Ca 0.03 1.05 0.06 0.00 -1.02 0.00 0.00 52.86 52.98 3gi4 s ASN 37 Cb -0.01 -2.38 -0.02 0.00 0.02 0.00 0.00 41.25 38.85 3gi4 s ASN 37 CO -0.10 -0.15 -0.17 -0.76 0.02 0.00 0.00 177.10 175.94 3gi4 s LEU 38 N 1.11 2.19 0.66 0.60 1.43 -1.26 -5.08 118.68 118.33 3gi4 s LEU 38 Ca 0.34 -0.51 -0.11 0.00 -1.03 0.00 0.00 54.13 52.82 3gi4 s LEU 38 Cb -0.17 -0.73 -0.02 0.00 0.03 0.00 0.00 46.19 45.30 3gi4 s LEU 38 CO 0.15 0.07 1.06 -2.16 0.23 0.00 0.00 176.35 175.69 3gi4 s PRO 39 N -1.26 3.28 0.04 1.29 0.04 -1.26 -4.96 135.00 132.17 3gi4 s PRO 39 Ca 0.04 0.66 0.00 0.00 0.04 0.00 0.00 61.00 61.74 3gi4 s PRO 39 Cb -0.08 -2.05 0.00 0.00 0.04 0.00 0.00 34.50 32.40 3gi4 s PRO 39 CO 0.02 -0.78 0.00 0.41 0.04 0.00 0.00 177.00 176.69 3gi4 n GLY 40 N -2.78 -3.41 3.77 0.56 0.00 -1.26 -4.96 105.19 97.12 3gi4 n GLY 40 Ca 0.06 -1.89 -0.38 0.00 0.00 0.00 0.00 46.02 43.82 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 -0.90 4.32 0.16 1.61 0.00 -1.26 -5.06 119.74 118.61 3gi4 s LYS 41 Ca 0.00 1.67 0.03 0.00 0.00 0.00 0.00 55.97 57.67 3gi4 s LYS 41 Cb 0.00 -2.80 -0.05 0.00 0.00 0.00 0.00 37.83 34.99 3gi4 s LYS 41 CO 0.00 -0.04 -0.04 1.67 0.00 0.00 0.00 175.35 176.94 3gi4 s TRP 42 N -1.44 1.22 -0.06 1.78 1.48 -1.26 -4.57 118.94 116.10 3gi4 s TRP 42 Ca 0.53 -0.92 0.05 0.00 -1.06 0.00 0.00 56.10 54.70 3gi4 s TRP 42 Cb -0.27 -0.68 -0.01 0.00 -1.16 0.00 0.00 33.47 31.35 3gi4 s TRP 42 CO 0.34 -0.10 -0.22 0.15 -4.06 0.00 0.00 176.95 173.05 3gi4 s LYS 43 N -3.85 2.32 0.28 3.25 -0.14 -0.73 -4.90 119.74 115.97 3gi4 s LYS 43 Ca 0.21 -0.80 -0.30 0.00 -1.36 0.00 0.00 55.97 53.71 3gi4 s LYS 43 Cb 0.05 -1.97 -0.11 0.00 -1.68 0.00 0.00 37.83 34.12 3gi4 s LYS 43 CO 0.02 0.32 1.57 -2.14 -0.76 0.00 0.00 175.35 174.36 3gi4 s PRO 44 N -0.06 4.15 0.05 -1.68 0.02 -1.26 -0.75 135.00 135.47 3gi4 s PRO 44 Ca -0.05 2.52 -0.03 0.00 0.02 0.00 0.00 61.00 63.46 3gi4 s PRO 44 Cb -0.13 -3.04 -0.03 0.00 0.02 0.00 0.00 34.50 31.32 3gi4 s PRO 44 CO 0.04 -0.59 0.04 0.15 -0.33 0.00 0.00 177.00 176.30 3gi4 s LYS 45 N -0.44 0.63 -0.02 5.54 1.02 -0.45 -4.89 119.74 121.12 3gi4 s LYS 45 Ca 0.63 -1.05 0.08 0.00 0.02 0.00 0.00 55.97 55.64 3gi4 s LYS 45 Cb -0.47 0.23 -0.02 0.00 -0.52 0.00 0.00 37.83 37.06 3gi4 s LYS 45 CO 0.47 -0.14 -0.25 -1.64 -0.92 0.00 0.00 175.35 172.86 3gi4 s MET 46 N -3.53 2.11 0.10 1.68 -1.94 -1.26 -0.68 119.30 115.79 3gi4 s MET 46 Ca 0.03 -0.91 0.04 0.00 -1.71 0.00 0.00 55.69 53.14 3gi4 s MET 46 Cb 0.05 -2.01 -0.04 0.00 2.01 0.00 0.00 34.83 34.84 3gi4 s MET 46 CO -0.09 0.53 -0.10 0.96 -0.01 0.00 0.00 175.02 176.31 3gi4 s ILE 47 N -0.55 0.96 0.28 2.53 -4.36 -0.50 -4.97 121.20 114.58 3gi4 s ILE 47 Ca 0.08 -1.67 0.07 0.00 -0.26 0.00 0.00 60.65 58.87 3gi4 s ILE 47 Cb -0.10 -1.39 -0.03 0.00 1.25 0.00 0.00 42.46 42.19 3gi4 s ILE 47 CO -0.00 -0.57 0.29 -0.83 0.24 0.00 0.00 174.94 174.07 3gi4 s GLY 48 N -2.49 1.49 0.05 6.27 0.00 -1.26 -0.64 107.32 110.74 3gi4 s GLY 48 Ca 0.06 -1.45 -0.01 0.00 0.00 0.00 0.00 44.72 43.32 3gi4 s GLY 48 CO 0.00 -1.44 0.08 0.61 0.00 0.00 0.00 173.10 172.36 3gi4 n GLY 49 N -1.34 2.27 0.24 0.20 0.00 0.14 -4.96 105.19 101.75 3gi4 n GLY 49 Ca -0.05 -1.17 0.09 0.00 0.00 0.00 0.00 46.02 44.89 3gi4 n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 3gi4 h ILE 50 N 1.12 0.81 -0.02 -0.61 2.10 -2.03 -2.96 117.51 115.92 3gi4 h ILE 50 Ca -0.04 -0.61 0.00 0.00 1.08 0.00 0.00 64.86 65.29 3gi4 h ILE 50 Cb 0.15 1.36 0.00 0.00 -1.09 0.00 0.00 36.82 37.24 3gi4 h ILE 50 CO 0.05 0.15 -0.21 0.61 -1.08 0.00 0.00 178.15 177.67 3gi4 n GLY 51 N -0.80 0.42 0.00 8.18 0.00 -1.26 -5.08 105.19 106.65 3gi4 n GLY 51 Ca -0.02 -0.61 0.00 0.00 0.00 0.00 0.00 46.02 45.39 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 1.29 0.81 3.61 -0.02 0.00 -1.12 -5.11 105.19 104.65 3gi4 n GLY 52 Ca 0.11 -2.03 -0.31 0.00 0.00 0.00 0.00 46.02 43.79 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 -1.82 2.84 0.16 1.61 0.40 -1.26 -0.68 117.98 119.23 3gi4 s PHE 53 Ca 0.00 -0.09 0.04 0.00 -0.60 0.00 0.00 56.93 56.28 3gi4 s PHE 53 Cb 0.00 -1.51 -0.05 0.00 0.51 0.00 0.00 43.02 41.97 3gi4 s PHE 53 CO 0.00 0.42 -0.08 0.96 0.70 0.00 0.00 175.22 177.22 3gi4 s ILE 54 N -1.16 1.14 -0.02 0.64 -4.36 0.19 -4.98 121.20 112.65 3gi4 s ILE 54 Ca 0.21 -2.06 -0.14 0.00 -0.26 0.00 0.00 60.65 58.40 3gi4 s ILE 54 Cb -0.11 -1.96 -0.05 0.00 1.25 0.00 0.00 42.46 41.59 3gi4 s ILE 54 CO 0.13 -0.66 0.39 -0.54 0.24 0.00 0.00 174.94 174.50 3gi4 s LYS 55 N -3.77 3.93 0.16 0.37 1.02 -1.26 -1.42 119.74 118.77 3gi4 s LYS 55 Ca 0.19 0.37 0.01 0.00 0.02 0.00 0.00 55.97 56.56 3gi4 s LYS 55 Cb 0.03 -3.24 -0.04 0.00 -0.52 0.00 0.00 37.83 34.05 3gi4 s LYS 55 CO 0.02 0.64 0.00 0.14 -0.92 0.00 0.00 175.35 175.24 3gi4 s VAL 56 N -0.88 0.58 -0.18 3.17 -7.23 0.15 -4.41 120.40 111.59 3gi4 s VAL 56 Ca 0.23 -1.96 -0.07 0.00 -1.81 0.00 0.00 61.98 58.37 3gi4 s VAL 56 Cb -0.16 -2.06 -0.04 0.00 0.56 0.00 0.00 36.38 34.68 3gi4 s VAL 56 CO 0.12 -0.52 0.05 -0.13 -0.31 0.00 0.00 175.10 174.31 3gi4 s ARG 57 N -3.93 3.93 -0.33 4.82 0.52 0.26 -1.34 118.95 122.88 3gi4 s ARG 57 Ca 0.22 -0.37 -0.12 0.00 -0.52 0.00 0.00 55.73 54.94 3gi4 s ARG 57 Cb 0.06 -3.19 -0.02 0.00 0.52 0.00 0.00 34.95 32.32 3gi4 s ARG 57 CO 0.03 0.24 0.22 -1.14 0.02 0.00 0.00 175.30 174.67 3gi4 s GLN 58 N 0.44 3.53 -0.16 3.54 0.74 0.07 -0.73 119.66 127.08 3gi4 s GLN 58 Ca 0.02 -0.62 -0.04 0.00 0.05 0.00 0.00 55.36 54.78 3gi4 s GLN 58 Cb -0.13 -3.76 -0.03 0.00 1.10 0.00 0.00 33.01 30.19 3gi4 s GLN 58 CO 0.01 -0.41 -0.03 0.71 -0.55 0.00 0.00 175.29 175.02 3gi4 s TYR 59 N 1.71 3.03 0.13 1.67 1.51 -0.02 -1.78 117.35 123.60 3gi4 s TYR 59 Ca 0.06 -0.32 0.02 0.00 -1.01 0.00 0.00 57.07 55.83 3gi4 s TYR 59 Cb -0.17 -1.98 -0.04 0.00 -0.11 0.00 0.00 41.96 39.66 3gi4 s TYR 59 CO 0.10 -0.07 0.23 -0.51 -1.11 0.00 0.00 175.55 174.19 3gi4 s ASP 60 N 0.46 6.13 -1.27 2.29 1.01 -1.26 -0.78 116.67 123.26 3gi4 s ASP 60 Ca -0.03 0.12 -0.00 0.00 0.71 0.00 0.00 52.55 53.35 3gi4 s ASP 60 Cb -0.14 -1.80 0.00 0.00 1.01 0.00 0.00 42.92 41.99 3gi4 s ASP 60 CO 0.03 0.09 0.81 0.00 0.21 0.00 0.00 175.17 176.31 3gi4 n GLN 61 N -0.26 -5.57 -3.67 8.23 1.13 -1.15 -4.91 117.38 111.18 3gi4 n GLN 61 Ca -0.07 0.71 -0.37 0.00 -1.94 0.00 0.00 57.00 55.33 3gi4 n GLN 61 Cb 0.53 -5.44 -0.10 0.00 0.11 0.00 0.00 30.24 25.35 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 5.27 0.12 5.09 -1.09 -0.15 -4.71 121.20 122.18 3gi4 s ILE 62 Ca 0.01 0.15 -0.31 0.00 -2.23 0.00 0.00 60.65 58.27 3gi4 s ILE 62 Cb -0.00 -3.46 -0.08 0.00 -1.58 0.00 0.00 42.46 37.34 3gi4 s ILE 62 CO 0.78 0.34 1.34 -2.84 -1.23 0.00 0.00 174.94 173.33 3gi4 s PRO 63 N 1.15 4.35 -0.03 2.79 0.02 -1.26 -1.70 135.00 140.32 3gi4 s PRO 63 Ca 0.07 2.01 0.02 0.00 0.02 0.00 0.00 61.00 63.12 3gi4 s PRO 63 Cb -0.14 -3.26 0.01 0.00 0.02 0.00 0.00 34.50 31.13 3gi4 s PRO 63 CO 0.05 -0.37 -0.06 0.42 -0.33 0.00 0.00 177.00 176.71 3gi4 s ILE 64 N 0.92 0.59 -0.30 2.83 1.01 -0.17 -4.51 121.20 121.58 3gi4 s ILE 64 Ca 0.62 -0.23 -0.10 0.00 0.00 0.00 0.00 60.65 60.94 3gi4 s ILE 64 Cb -0.35 -0.56 -0.02 0.00 0.01 0.00 0.00 42.46 41.54 3gi4 s ILE 64 CO 0.31 0.21 0.16 -0.70 0.00 0.00 0.00 174.94 174.92 3gi4 s GLU 65 N 0.42 3.53 -0.34 2.79 2.12 -0.59 -0.64 118.70 125.98 3gi4 s GLU 65 Ca -0.06 -0.59 -0.05 0.00 0.36 0.00 0.00 54.97 54.63 3gi4 s GLU 65 Cb -0.10 -3.58 0.05 0.00 0.26 0.00 0.00 34.13 30.76 3gi4 s GLU 65 CO 0.00 -0.34 0.10 0.42 -0.54 0.00 0.00 175.26 174.90 3gi4 s ILE 66 N 1.66 3.63 -1.48 -3.70 1.01 0.84 -0.83 121.20 122.33 3gi4 s ILE 66 Ca 0.06 -1.25 -0.12 0.00 0.00 0.00 0.00 60.65 59.34 3gi4 s ILE 66 Cb -0.17 -3.10 0.07 0.00 0.01 0.00 0.00 42.46 39.27 3gi4 s ILE 66 CO 0.07 -0.22 0.89 0.00 0.00 0.00 0.00 174.94 175.68 3gi4 n GLY 68 N -1.63 1.69 3.79 0.00 0.00 -1.26 -5.01 105.19 102.77 3gi4 n GLY 68 Ca 0.01 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.67 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 -2.62 3.49 -0.03 1.61 4.02 -0.06 -5.06 115.29 116.65 3gi4 s HIS 69 Ca 0.00 0.46 -0.22 0.00 1.02 0.00 0.00 55.06 56.31 3gi4 s HIS 69 Cb 0.00 -2.11 -0.05 0.00 -1.02 0.00 0.00 32.58 29.40 3gi4 s HIS 69 CO 0.00 0.45 0.66 -1.59 1.02 0.00 0.00 174.74 175.28 3gi4 s LYS 70 N -0.17 4.40 0.11 1.40 0.00 -1.26 -0.11 119.74 124.11 3gi4 s LYS 70 Ca 0.12 0.83 0.05 0.00 0.00 0.00 0.00 55.97 56.97 3gi4 s LYS 70 Cb -0.12 -3.39 -0.04 0.00 0.00 0.00 0.00 37.83 34.28 3gi4 s LYS 70 CO 0.01 0.22 -0.13 0.00 0.00 0.00 0.00 175.35 175.46 3gi4 s ALA 71 N 0.26 1.32 -0.15 0.59 0.00 0.18 -4.64 121.76 119.33 3gi4 s ALA 71 Ca 0.34 -1.22 -0.04 0.00 0.00 0.00 0.00 51.96 51.04 3gi4 s ALA 71 Cb -0.18 -0.04 0.06 0.00 0.00 0.00 0.00 23.12 22.96 3gi4 s ALA 71 CO 0.18 0.06 0.11 0.42 0.00 0.00 0.00 175.76 176.53 3gi4 s ILE 72 N -2.16 -0.14 0.00 0.00 1.01 -1.26 -1.00 121.20 117.66 3gi4 s ILE 72 Ca 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 60.65 60.69 3gi4 s ILE 72 Cb -0.05 -0.50 0.00 0.00 0.01 0.00 0.00 42.46 41.92 3gi4 s ILE 72 CO 0.02 -0.16 0.00 0.61 0.00 0.00 0.00 174.94 175.41 3gi4 n GLY 73 N 5.29 1.41 3.72 6.18 0.00 -0.69 -4.77 105.19 116.33 3gi4 n GLY 73 Ca -0.06 -0.74 -0.42 0.00 0.00 0.00 0.00 46.02 44.80 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 -2.40 4.52 -0.11 2.61 2.01 -1.26 -0.98 115.64 120.02 3gi4 s THR 74 Ca 0.00 1.90 0.02 0.00 0.31 0.00 0.00 61.69 63.92 3gi4 s THR 74 Cb 0.00 -4.22 0.02 0.00 0.01 0.00 0.00 72.50 68.31 3gi4 s THR 74 CO 0.00 0.20 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.29 3gi4 s VAL 75 N 0.65 1.49 -0.13 3.82 1.01 0.04 -4.56 120.40 122.73 3gi4 s VAL 75 Ca 0.52 -0.63 -0.11 0.00 0.00 0.00 0.00 61.98 61.76 3gi4 s VAL 75 Cb -0.24 -1.37 -0.05 0.00 0.00 0.00 0.00 36.38 34.73 3gi4 s VAL 75 CO 0.29 0.44 0.24 -0.76 0.00 0.00 0.00 175.10 175.31 3gi4 s LEU 76 N 1.03 4.33 -0.13 3.92 1.43 -0.66 -0.84 118.68 127.76 3gi4 s LEU 76 Ca -0.06 0.53 0.02 0.00 -1.03 0.00 0.00 54.13 53.60 3gi4 s LEU 76 Cb -0.15 -2.27 0.00 0.00 0.03 0.00 0.00 46.19 43.81 3gi4 s LEU 76 CO -0.02 0.25 -0.20 -0.69 0.23 0.00 0.00 176.35 175.92 3gi4 s VAL 77 N -0.31 2.30 -1.42 -1.59 1.01 0.09 -0.21 120.40 120.27 3gi4 s VAL 77 Ca 0.16 -0.91 0.00 0.00 0.00 0.00 0.00 61.98 61.22 3gi4 s VAL 77 Cb -0.13 -1.92 0.00 0.00 0.00 0.00 0.00 36.38 34.33 3gi4 s VAL 77 CO 0.05 0.54 0.00 0.61 0.00 0.00 0.00 175.10 176.30 3gi4 n GLY 78 N 3.79 -1.32 2.29 4.51 0.00 -0.56 -0.57 105.19 113.33 3gi4 n GLY 78 Ca -0.19 -0.94 -0.21 0.00 0.00 0.00 0.00 46.02 44.68 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 -0.03 2.30 -2.39 1.61 -0.04 -1.26 -3.74 135.00 131.45 3gi4 n PRO 79 Ca 0.00 -1.35 -0.38 0.00 -0.04 0.00 0.00 63.50 61.73 3gi4 n PRO 79 Cb 0.00 -2.28 -0.03 0.00 -0.04 0.00 0.00 33.50 31.15 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 2.12 3.35 0.47 0.52 -1.32 -1.26 -4.96 115.64 114.56 3gi4 s THR 80 Ca 0.54 1.14 0.24 0.00 -1.21 0.00 0.00 61.69 62.40 3gi4 s THR 80 Cb 0.20 -3.64 0.28 0.00 -1.51 0.00 0.00 72.50 67.83 3gi4 s THR 80 CO -0.02 0.10 2.10 1.55 -2.21 0.00 0.00 174.62 176.13 3gi4 h PRO 81 N 2.76 0.00 -3.12 7.08 0.13 -1.97 -3.44 132.00 133.43 3gi4 h PRO 81 Ca -0.48 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 64.57 3gi4 h PRO 81 Cb 1.23 0.00 -0.16 0.00 0.13 0.00 0.00 31.00 32.20 3gi4 h PRO 81 CO 0.63 0.11 -0.11 0.14 -0.23 0.00 0.00 178.00 178.53 3gi4 s VAL 82 N -4.44 0.06 0.15 1.56 -7.23 -1.26 -5.09 120.40 104.15 3gi4 s VAL 82 Ca -0.04 -0.50 -0.31 0.00 -1.81 0.00 0.00 61.98 59.32 3gi4 s VAL 82 Cb 0.14 -0.99 -0.10 0.00 0.56 0.00 0.00 36.38 35.99 3gi4 s VAL 82 CO 0.61 -0.28 1.73 0.20 -0.31 0.00 0.00 175.10 177.05 3gi4 s ASN 83 N -2.15 6.46 -0.05 4.85 0.01 -1.26 -4.74 114.94 118.06 3gi4 s ASN 83 Ca -0.04 2.73 0.04 0.00 -0.71 0.00 0.00 52.86 54.88 3gi4 s ASN 83 Cb -0.00 -2.58 -0.00 0.00 0.41 0.00 0.00 41.25 39.08 3gi4 s ASN 83 CO -0.04 -0.95 -0.16 0.27 -1.51 0.00 0.00 177.10 174.71 3gi4 s ILE 84 N 2.00 1.37 -0.37 0.60 -4.36 0.05 -0.77 121.20 119.73 3gi4 s ILE 84 Ca 0.76 -0.68 -0.16 0.00 -0.26 0.00 0.00 60.65 60.32 3gi4 s ILE 84 Cb -0.46 -1.19 -0.00 0.00 1.25 0.00 0.00 42.46 42.06 3gi4 s ILE 84 CO 0.34 0.40 0.40 -0.63 0.24 0.00 0.00 174.94 175.68 3gi4 s ILE 85 N 0.12 5.13 0.56 8.37 -1.09 0.45 -1.67 121.20 133.06 3gi4 s ILE 85 Ca -0.05 -0.05 0.04 0.00 -2.23 0.00 0.00 60.65 58.35 3gi4 s ILE 85 Cb -0.12 -3.90 0.10 0.00 -1.58 0.00 0.00 42.46 36.96 3gi4 s ILE 85 CO 0.02 -0.21 0.76 0.61 -1.23 0.00 0.00 174.94 174.90 3gi4 n GLY 86 N 4.99 1.29 0.26 6.18 0.00 -1.25 -1.43 105.19 115.23 3gi4 n GLY 86 Ca -0.08 -2.11 0.08 0.00 0.00 0.00 0.00 46.02 43.91 3gi4 n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3gi4 h ARG 87 N 0.00 0.00 -0.63 1.61 3.08 -0.66 -1.04 114.38 116.74 3gi4 h ARG 87 Ca -0.25 0.00 0.08 0.00 0.07 0.00 0.00 59.98 59.88 3gi4 h ARG 87 Cb 1.04 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 31.05 3gi4 h ARG 87 CO 0.31 0.02 0.42 -2.95 -1.07 0.00 0.00 179.97 176.71 3gi4 h ASN 88 N 0.00 0.48 0.00 7.04 -1.07 -1.73 -1.97 115.58 118.33 3gi4 h ASN 88 Ca -0.00 0.01 -0.35 0.00 0.07 0.00 0.00 56.30 56.03 3gi4 h ASN 88 Cb 0.04 -0.09 -0.07 0.00 -2.07 0.00 0.00 38.32 36.14 3gi4 h ASN 88 CO 0.00 0.30 -2.35 0.18 0.07 0.00 0.00 177.43 175.63 3gi4 n LEU 89 N -4.48 0.00 -0.36 6.14 4.77 -0.81 -4.19 117.00 118.07 3gi4 n LEU 89 Ca 0.10 0.00 -0.01 0.00 -0.03 0.00 0.00 56.01 56.07 3gi4 n LEU 89 Cb 0.31 0.47 0.12 0.00 -2.33 0.00 0.00 43.42 41.98 3gi4 n LEU 89 CO 0.34 0.47 1.28 -0.07 -1.33 0.00 0.00 177.39 178.07 3gi4 h LEU 90 N 0.00 1.09 -1.04 2.23 3.38 -1.04 -1.85 115.31 118.08 3gi4 h LEU 90 Ca -0.51 -0.02 -0.01 0.00 0.09 0.00 0.00 57.88 57.43 3gi4 h LEU 90 Cb 2.17 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 42.61 3gi4 h LEU 90 CO 0.03 0.77 0.49 0.71 0.09 0.00 0.00 178.44 180.52 3gi4 h THR 91 N 1.28 1.24 -0.71 0.22 1.35 -1.57 -1.17 112.91 113.55 3gi4 h THR 91 Ca 0.37 -0.55 -0.03 0.00 -0.55 0.00 0.00 66.41 65.65 3gi4 h THR 91 Cb -0.07 0.07 -0.03 0.00 -1.73 0.00 0.00 68.15 66.38 3gi4 h THR 91 CO -0.10 0.26 0.31 1.56 -0.25 0.00 0.00 175.52 177.30 3gi4 h GLN 92 N 1.17 1.02 -0.13 4.72 4.20 -1.52 -2.35 115.11 122.22 3gi4 h GLN 92 Ca 0.30 -0.15 0.00 0.00 0.06 0.00 0.00 58.65 58.86 3gi4 h GLN 92 Cb -0.02 -0.18 0.00 0.00 0.30 0.00 0.00 27.48 27.58 3gi4 h GLN 92 CO -0.05 0.80 0.00 0.44 -0.67 0.00 0.00 178.83 179.35 3gi4 n ILE 93 N -4.32 0.16 -1.55 2.54 -5.35 -0.98 -4.93 119.36 104.93 3gi4 n ILE 93 Ca 0.07 -0.27 -0.00 0.00 -0.27 0.00 0.00 62.75 62.27 3gi4 n ILE 93 Cb 0.15 0.24 -0.00 0.00 -1.74 0.00 0.00 39.64 38.29 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 1.06 0.38 3.72 3.28 0.00 -0.88 -5.01 105.19 107.73 3gi4 n GLY 94 Ca 0.16 -0.98 -0.41 0.00 0.00 0.00 0.00 46.02 44.78 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 0.39 1.09 -0.05 0.00 -4.23 -1.26 -4.67 115.64 106.91 3gi4 s THR 96 Ca 0.50 -2.05 -0.12 0.00 -1.18 0.00 0.00 61.69 58.84 3gi4 s THR 96 Cb -0.24 -1.99 -0.05 0.00 1.34 0.00 0.00 72.50 71.56 3gi4 s THR 96 CO 0.30 -0.62 0.32 -0.76 -0.54 0.00 0.00 174.62 173.31 3gi4 s LEU 97 N -3.20 4.43 -0.02 4.79 1.43 -1.26 -5.10 118.68 119.75 3gi4 s LEU 97 Ca 0.20 0.78 0.00 0.00 -1.03 0.00 0.00 54.13 54.08 3gi4 s LEU 97 Cb 0.04 -2.41 0.03 0.00 0.03 0.00 0.00 46.19 43.87 3gi4 s LEU 97 CO 0.03 0.33 0.01 0.20 0.23 0.00 0.00 176.35 177.16 3gi4 s ASN 98 N -0.95 0.22 0.00 2.29 0.01 -1.26 -5.29 114.94 109.96 3gi4 s ASN 98 Ca 0.21 0.01 0.00 0.00 -0.71 0.00 0.00 52.86 52.36 3gi4 s ASN 98 Cb -0.15 -0.13 0.00 0.00 0.41 0.00 0.00 41.25 41.38 3gi4 s ASN 98 CO 0.10 -0.11 0.00 2.22 -1.51 0.00 0.00 177.10 177.80