#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gk4 s SER 1 N 0.00 3.07 0.27 6.12 1.04 -1.26 -4.78 113.70 118.17 3gk4 s SER 1 Ca 0.00 1.22 0.00 0.00 0.48 0.00 0.00 55.95 57.65 3gk4 s SER 1 Cb 0.00 -1.88 0.54 0.00 0.10 0.00 0.00 66.02 64.78 3gk4 s SER 1 CO 0.00 -2.85 1.80 -0.33 0.98 0.00 0.00 173.24 172.83 3gk4 h GLU 2 N -1.70 0.79 -0.45 4.02 4.39 -2.05 -0.60 114.58 118.97 3gk4 h GLU 2 Ca -0.52 -0.05 -0.05 0.00 0.34 0.00 0.00 59.36 59.08 3gk4 h GLU 2 Cb 1.32 -0.18 -0.02 0.00 -0.10 0.00 0.00 28.75 29.77 3gk4 h GLU 2 CO 0.58 0.52 0.10 1.25 -1.16 0.00 0.00 179.01 180.30 3gk4 h LEU 3 N 0.81 0.68 -0.62 1.33 6.46 -1.99 -1.24 115.31 120.74 3gk4 h LEU 3 Ca 0.48 -0.24 -0.04 0.00 -0.12 0.00 0.00 57.88 57.96 3gk4 h LEU 3 Cb 0.57 -0.18 -0.03 0.00 -0.73 0.00 0.00 40.66 40.29 3gk4 h LEU 3 CO -0.31 0.74 0.24 -0.33 -0.62 0.00 0.00 178.44 178.17 3gk4 h GLU 4 N 0.59 0.94 -0.96 1.25 5.08 -1.80 -0.04 114.58 119.64 3gk4 h GLU 4 Ca 0.14 -0.18 0.10 0.00 -1.00 0.00 0.00 59.36 58.42 3gk4 h GLU 4 Cb 0.33 -0.15 -0.07 0.00 0.50 0.00 0.00 28.75 29.36 3gk4 h GLU 4 CO 0.00 0.80 0.61 0.87 -1.00 0.00 0.00 179.01 180.29 3gk4 h LYS 5 N 0.87 0.95 -0.28 2.33 1.57 -0.96 -1.40 116.57 119.66 3gk4 h LYS 5 Ca 0.21 -0.06 -0.07 0.00 -1.87 0.00 0.00 60.65 58.86 3gk4 h LYS 5 Cb 0.22 -0.21 -0.01 0.00 0.08 0.00 0.00 32.23 32.31 3gk4 h LYS 5 CO -0.02 0.63 -0.11 0.00 -0.57 0.00 0.00 179.45 179.38 3gk4 h ALA 6 N 1.53 0.39 -0.30 3.86 0.00 -0.07 -0.10 119.26 124.58 3gk4 h ALA 6 Ca 0.45 -0.31 0.06 0.00 0.00 0.00 0.00 54.91 55.11 3gk4 h ALA 6 Cb 0.40 -0.10 -0.06 0.00 0.00 0.00 0.00 17.79 18.03 3gk4 h ALA 6 CO -0.21 0.25 -0.08 0.28 0.00 0.00 0.00 179.25 179.50 3gk4 h VAL 7 N 0.32 0.69 -0.72 0.00 2.07 -0.58 -1.50 116.25 116.53 3gk4 h VAL 7 Ca 0.07 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.58 3gk4 h VAL 7 Cb 0.62 0.69 -0.03 0.00 -1.52 0.00 0.00 31.29 31.04 3gk4 h VAL 7 CO 0.04 0.00 0.43 0.58 0.02 0.00 0.00 177.57 178.64 3gk4 h VAL 8 N -0.01 1.21 -0.88 2.57 2.07 -1.08 -2.63 116.25 117.49 3gk4 h VAL 8 Ca 0.14 -0.47 0.00 0.00 0.82 0.00 0.00 66.70 67.20 3gk4 h VAL 8 Cb 0.23 0.21 -0.04 0.00 -1.52 0.00 0.00 31.29 30.17 3gk4 h VAL 8 CO -0.31 0.22 0.56 0.00 0.02 0.00 0.00 177.57 178.06 3gk4 h ALA 9 N 1.23 1.12 -0.01 1.67 0.00 -0.74 0.08 119.26 122.61 3gk4 h ALA 9 Ca 0.26 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.09 3gk4 h ALA 9 Cb -0.02 -0.36 -0.00 0.00 0.00 0.00 0.00 17.79 17.41 3gk4 h ALA 9 CO -0.05 0.55 0.00 -0.07 0.00 0.00 0.00 179.25 179.68 3gk4 h LEU 10 N 1.20 0.01 -0.70 0.00 3.38 -0.93 0.21 115.31 118.48 3gk4 h LEU 10 Ca 0.32 -0.01 0.01 0.00 0.09 0.00 0.00 57.88 58.29 3gk4 h LEU 10 Cb -0.10 -0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.61 3gk4 h LEU 10 CO -0.07 0.02 0.46 0.40 0.09 0.00 0.00 178.44 179.35 3gk4 h ILE 11 N -0.01 1.17 -0.04 1.22 2.04 -1.35 -2.53 117.51 118.01 3gk4 h ILE 11 Ca 0.00 -0.32 -0.01 0.00 1.00 0.00 0.00 64.86 65.53 3gk4 h ILE 11 Cb 0.01 0.15 -0.00 0.00 -0.74 0.00 0.00 36.82 36.24 3gk4 h ILE 11 CO -0.00 0.17 -0.01 -0.78 0.00 0.00 0.00 178.15 177.53 3gk4 h ASP 12 N 0.94 0.09 -0.56 1.72 1.82 -0.45 -2.40 116.42 117.58 3gk4 h ASP 12 Ca 0.26 -0.38 -0.04 0.00 -0.39 0.00 0.00 57.03 56.48 3gk4 h ASP 12 Cb -0.09 -0.02 -0.02 0.00 0.68 0.00 0.00 39.33 39.87 3gk4 h ASP 12 CO -0.06 0.45 0.19 1.62 -1.61 0.00 0.00 179.24 179.83 3gk4 h VAL 13 N -0.27 1.23 -0.92 2.25 3.04 -0.61 -1.38 116.25 119.59 3gk4 h VAL 13 Ca 0.01 -0.77 0.00 0.00 -1.01 0.00 0.00 66.70 64.94 3gk4 h VAL 13 Cb 0.41 0.68 -0.04 0.00 -2.01 0.00 0.00 31.29 30.32 3gk4 h VAL 13 CO 0.00 0.29 0.58 0.15 -1.01 0.00 0.00 177.57 177.59 3gk4 h PHE 14 N 0.78 1.18 -0.02 3.17 3.57 -1.33 -2.46 116.94 121.82 3gk4 h PHE 14 Ca 0.18 0.01 -0.23 0.00 3.53 0.00 0.00 57.97 61.47 3gk4 h PHE 14 Cb 0.25 -0.39 0.00 0.00 2.79 0.00 0.00 35.95 38.61 3gk4 h PHE 14 CO 0.01 0.76 -0.92 0.45 -2.23 0.00 0.00 178.31 176.39 3gk4 h HIS 15 N 1.25 0.70 -0.37 0.41 3.86 -1.21 0.69 115.15 120.49 3gk4 h HIS 15 Ca 0.33 -0.37 0.07 0.00 -1.16 0.00 0.00 60.37 59.24 3gk4 h HIS 15 Cb -0.10 -0.09 -0.06 0.00 1.06 0.00 0.00 27.41 28.22 3gk4 h HIS 15 CO 0.00 1.18 -0.02 1.96 0.86 0.00 0.00 177.93 181.91 3gk4 h GLN 16 N 0.28 0.07 0.24 2.45 4.20 -0.93 -2.02 115.11 119.40 3gk4 h GLN 16 Ca -0.08 -0.00 -0.34 0.00 0.06 0.00 0.00 58.65 58.29 3gk4 h GLN 16 Cb 1.55 -0.02 0.03 0.00 0.30 0.00 0.00 27.48 29.35 3gk4 h GLN 16 CO 0.16 0.05 -1.50 1.88 -0.67 0.00 0.00 178.83 178.75 3gk4 h TYR 17 N 0.07 0.92 -0.05 2.96 -1.99 -1.38 -3.35 116.97 114.15 3gk4 h TYR 17 Ca 0.18 -0.67 -0.12 0.00 2.00 0.00 0.00 58.73 60.12 3gk4 h TYR 17 Cb 0.26 -0.04 -0.01 0.00 2.00 0.00 0.00 36.73 38.94 3gk4 h TYR 17 CO -0.27 1.56 -0.52 0.66 -0.00 0.00 0.00 178.16 179.59 3gk4 h SER 18 N 0.14 0.15 0.00 3.88 4.64 -0.73 -2.68 113.55 118.94 3gk4 h SER 18 Ca -0.26 -0.07 0.00 0.00 -0.47 0.00 0.00 61.79 60.99 3gk4 h SER 18 Cb 2.15 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 64.20 3gk4 h SER 18 CO 0.26 0.64 0.00 0.61 -0.87 0.00 0.00 176.83 177.47 3gk4 n GLY 19 N 0.02 -1.00 0.21 -0.77 0.00 -0.77 -3.94 105.19 98.94 3gk4 n GLY 19 Ca -0.02 -0.13 -0.15 0.00 0.00 0.00 0.00 46.02 45.73 3gk4 n GLY 19 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3gk4 h ARG 20 N 0.00 -0.45 -4.04 1.61 3.08 -1.61 -3.48 114.38 109.49 3gk4 h ARG 20 Ca 0.00 0.03 -0.12 0.00 0.07 0.00 0.00 59.98 59.96 3gk4 h ARG 20 Cb 0.00 0.10 -0.16 0.00 0.08 0.00 0.00 29.97 30.00 3gk4 h ARG 20 CO 0.00 -0.21 -0.58 -1.21 -1.07 0.00 0.00 179.97 176.89 3gk4 s GLU 21 N -5.52 0.64 2.78 0.04 2.02 -1.25 -5.09 118.70 112.31 3gk4 s GLU 21 Ca -0.15 -1.04 0.00 0.00 0.02 0.00 0.00 54.97 53.80 3gk4 s GLU 21 Cb 0.04 0.24 0.00 0.00 0.10 0.00 0.00 34.13 34.50 3gk4 s GLU 21 CO 0.60 -0.15 0.00 0.41 0.02 0.00 0.00 175.26 176.15 3gk4 n GLY 22 N 0.29 2.31 3.68 -1.39 0.00 -1.26 -4.32 105.19 104.50 3gk4 n GLY 22 Ca -0.16 -0.22 -0.43 0.00 0.00 0.00 0.00 46.02 45.21 3gk4 n GLY 22 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3gk4 n ASP 23 N 0.40 3.94 -0.80 1.61 -0.08 -1.26 -4.85 116.55 115.51 3gk4 n ASP 23 Ca 0.00 0.97 0.10 0.00 -1.51 0.00 0.00 54.79 54.35 3gk4 n ASP 23 Cb 0.00 -1.51 0.28 0.00 2.34 0.00 0.00 41.12 42.23 3gk4 n ASP 23 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 3gk4 n LYS 24 N 6.10 2.03 -0.11 -0.67 5.02 -1.26 -2.89 118.16 126.38 3gk4 n LYS 24 Ca 0.19 -1.57 0.04 0.00 -2.02 0.00 0.00 58.31 54.95 3gk4 n LYS 24 Cb 0.37 -1.42 0.09 0.00 -0.02 0.00 0.00 35.03 34.05 3gk4 n LYS 24 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 3gk4 n HIS 25 N 0.79 0.24 -4.08 2.13 8.25 -1.26 -3.39 115.22 117.90 3gk4 n HIS 25 Ca 0.17 -0.60 -0.13 0.00 -0.26 0.00 0.00 57.72 56.90 3gk4 n HIS 25 Cb 0.42 -0.08 -0.11 0.00 1.12 0.00 0.00 29.99 31.34 3gk4 n HIS 25 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 3gk4 s LYS 26 N -1.41 0.57 -0.33 -0.41 1.02 -1.14 -4.27 119.74 113.78 3gk4 s LYS 26 Ca 0.16 -0.83 -0.21 0.00 0.02 0.00 0.00 55.97 55.11 3gk4 s LYS 26 Cb 0.11 -0.31 -0.00 0.00 -0.52 0.00 0.00 37.83 37.11 3gk4 s LYS 26 CO 0.06 0.05 0.65 -0.51 -0.92 0.00 0.00 175.35 174.68 3gk4 s LEU 27 N -1.74 4.18 0.92 3.17 1.43 0.45 -4.59 118.68 122.49 3gk4 s LEU 27 Ca -0.07 0.34 -0.14 0.00 -1.03 0.00 0.00 54.13 53.23 3gk4 s LEU 27 Cb -0.08 -2.83 0.15 0.00 0.03 0.00 0.00 46.19 43.46 3gk4 s LEU 27 CO -0.00 -0.54 1.22 -1.59 0.23 0.00 0.00 176.35 175.67 3gk4 s LYS 28 N 2.69 1.06 0.18 1.70 -2.85 -1.26 -0.63 119.74 120.63 3gk4 s LYS 28 Ca 0.26 -0.08 -0.13 0.00 -1.00 0.00 0.00 55.97 55.01 3gk4 s LYS 28 Cb -0.15 -1.86 0.15 0.00 -2.06 0.00 0.00 37.83 33.91 3gk4 s LYS 28 CO 0.13 -2.18 1.76 0.87 0.10 0.00 0.00 175.35 176.02 3gk4 h LYS 29 N -1.48 0.36 -0.77 1.78 1.57 -1.97 -1.15 116.57 114.91 3gk4 h LYS 29 Ca -0.46 -0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 58.28 3gk4 h LYS 29 Cb 1.29 -0.08 -0.04 0.00 0.08 0.00 0.00 32.23 33.48 3gk4 h LYS 29 CO 0.52 0.24 0.42 0.66 -0.57 0.00 0.00 179.45 180.72 3gk4 h SER 30 N 0.37 0.96 -0.49 0.86 4.64 -1.99 -0.91 113.55 116.99 3gk4 h SER 30 Ca 0.22 -0.08 -0.12 0.00 -0.47 0.00 0.00 61.79 61.35 3gk4 h SER 30 Cb 0.21 -0.24 -0.01 0.00 -0.31 0.00 0.00 62.40 62.04 3gk4 h SER 30 CO -0.21 0.77 -0.15 -0.33 -0.87 0.00 0.00 176.83 176.04 3gk4 h GLU 31 N 1.08 0.97 -0.36 4.77 5.08 -1.80 -2.50 114.58 121.82 3gk4 h GLU 31 Ca 0.27 -0.39 -0.03 0.00 -1.00 0.00 0.00 59.36 58.21 3gk4 h GLU 31 Cb 0.03 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.22 3gk4 h GLU 31 CO -0.04 1.06 0.10 1.25 -1.00 0.00 0.00 179.01 180.38 3gk4 h LEU 32 N 0.83 0.53 -0.27 1.33 6.46 -0.86 -1.38 115.31 121.95 3gk4 h LEU 32 Ca 0.12 -0.22 0.05 0.00 -0.12 0.00 0.00 57.88 57.72 3gk4 h LEU 32 Cb 0.72 -0.14 -0.05 0.00 -0.73 0.00 0.00 40.66 40.46 3gk4 h LEU 32 CO 0.05 0.61 -0.06 0.50 -0.62 0.00 0.00 178.44 178.92 3gk4 h LYS 33 N 0.43 0.01 -0.46 1.25 3.64 -1.15 -0.42 116.57 119.86 3gk4 h LYS 33 Ca 0.11 -0.00 -0.08 0.00 -1.27 0.00 0.00 60.65 59.41 3gk4 h LYS 33 Cb 0.27 -0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.07 3gk4 h LYS 33 CO -0.00 0.01 -0.04 0.93 -2.27 0.00 0.00 179.45 178.07 3gk4 h GLU 34 N 0.01 0.78 -0.01 1.90 4.39 -1.35 0.17 114.58 120.47 3gk4 h GLU 34 Ca 0.13 -0.23 -0.00 0.00 0.34 0.00 0.00 59.36 59.60 3gk4 h GLU 34 Cb 0.20 -0.08 -0.00 0.00 -0.10 0.00 0.00 28.75 28.76 3gk4 h GLU 34 CO -0.27 0.82 0.01 1.25 -1.16 0.00 0.00 179.01 179.65 3gk4 h LEU 35 N 0.72 0.01 -0.35 1.33 6.46 -0.86 0.13 115.31 122.76 3gk4 h LEU 35 Ca 0.13 -0.04 -0.02 0.00 -0.12 0.00 0.00 57.88 57.84 3gk4 h LEU 35 Cb 0.50 -0.00 -0.02 0.00 -0.73 0.00 0.00 40.66 40.42 3gk4 h LEU 35 CO 0.03 0.05 0.15 0.40 -0.62 0.00 0.00 178.44 178.44 3gk4 h ILE 36 N -0.03 1.18 -0.55 4.05 2.04 -0.72 -0.79 117.51 122.69 3gk4 h ILE 36 Ca 0.00 -0.54 -0.03 0.00 1.00 0.00 0.00 64.86 65.30 3gk4 h ILE 36 Cb 0.04 0.89 -0.02 0.00 -0.74 0.00 0.00 36.82 36.99 3gk4 h ILE 36 CO -0.00 0.19 0.24 0.78 0.00 0.00 0.00 178.15 179.36 3gk4 h ASN 37 N 0.42 0.74 0.49 1.72 -0.26 -0.46 -1.84 115.58 116.38 3gk4 h ASN 37 Ca 0.12 -0.15 -0.30 0.00 -0.56 0.00 0.00 56.30 55.41 3gk4 h ASN 37 Cb 0.16 -0.19 -0.03 0.00 -1.06 0.00 0.00 38.32 37.21 3gk4 h ASN 37 CO -0.01 0.69 -1.59 0.78 -1.06 0.00 0.00 177.43 176.24 3gk4 h ASN 38 N 0.75 0.22 0.00 5.81 2.35 -0.73 -3.39 115.58 120.59 3gk4 h ASN 38 Ca 0.19 -0.35 0.00 0.00 -0.55 0.00 0.00 56.30 55.58 3gk4 h ASN 38 Cb 0.16 -0.07 0.00 0.00 0.05 0.00 0.00 38.32 38.46 3gk4 h ASN 38 CO -0.02 1.30 -0.90 -0.62 -1.65 0.00 0.00 177.43 175.54 3gk4 n GLU 39 N -3.31 2.14 -0.51 0.81 -0.58 -0.31 -4.61 120.64 114.27 3gk4 n GLU 39 Ca -0.17 -0.04 0.06 0.00 -0.42 0.00 0.00 57.16 56.59 3gk4 n GLU 39 Cb 1.03 -1.02 0.20 0.00 -0.57 0.00 0.00 31.44 31.08 3gk4 n GLU 39 CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 3gk4 n LEU 40 N -1.50 2.83 0.20 -4.62 4.77 -0.69 -4.85 117.00 113.14 3gk4 n LEU 40 Ca -0.00 -3.69 0.14 0.00 -0.03 0.00 0.00 56.01 52.43 3gk4 n LEU 40 Cb 0.15 -0.52 0.63 0.00 -2.33 0.00 0.00 43.42 41.36 3gk4 n LEU 40 CO 0.15 1.22 0.92 0.77 -1.33 0.00 0.00 177.39 179.12 3gk4 h SER 41 N 0.81 0.00 0.25 -1.43 4.64 -1.75 0.13 113.55 116.20 3gk4 h SER 41 Ca 0.03 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.35 3gk4 h SER 41 Cb 1.09 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.18 3gk4 h SER 41 CO 0.05 0.00 -0.74 1.41 -0.87 0.00 0.00 176.83 176.68 3gk4 n HIS 42 N -2.56 0.00 -0.04 4.77 8.25 -1.26 -4.50 115.22 119.88 3gk4 n HIS 42 Ca 0.01 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.41 3gk4 n HIS 42 Cb 0.20 -0.12 -0.05 0.00 1.12 0.00 0.00 29.99 31.14 3gk4 n HIS 42 CO 0.00 0.00 0.00 1.19 0.64 0.00 0.00 176.34 178.17 3gk4 n PHE 43 N -1.48 0.00 -4.40 4.41 3.72 -0.37 -5.05 117.46 114.29 3gk4 n PHE 43 Ca 0.05 0.00 -0.23 0.00 -0.05 0.00 0.00 57.45 57.22 3gk4 n PHE 43 Cb 0.33 -0.37 -0.13 0.00 -0.94 0.00 0.00 39.48 38.37 3gk4 n PHE 43 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 176.76 176.20 3gk4 s LEU 44 N -5.03 2.23 0.31 4.37 1.43 0.31 -5.12 118.68 117.19 3gk4 s LEU 44 Ca -0.08 -0.59 -0.29 0.00 -1.03 0.00 0.00 54.13 52.14 3gk4 s LEU 44 Cb 0.03 -0.83 -0.11 0.00 0.03 0.00 0.00 46.19 45.30 3gk4 s LEU 44 CO 0.27 0.07 1.55 -0.70 0.23 0.00 0.00 176.35 177.77 3gk4 s GLU 45 N -1.52 4.13 0.24 1.70 2.12 -1.26 -4.49 118.70 119.62 3gk4 s GLU 45 Ca 0.05 2.55 -0.31 0.00 0.36 0.00 0.00 54.97 57.62 3gk4 s GLU 45 Cb -0.09 -3.01 -0.14 0.00 0.26 0.00 0.00 34.13 31.15 3gk4 s GLU 45 CO 0.03 -0.59 1.39 -1.91 -0.54 0.00 0.00 175.26 173.64 3gk4 n GLU 46 N 1.72 1.97 -3.11 4.30 2.13 -1.26 -4.93 120.64 121.47 3gk4 n GLU 46 Ca 0.06 0.70 -0.41 0.00 0.66 0.00 0.00 57.16 58.17 3gk4 n GLU 46 Cb 0.38 -2.34 -0.06 0.00 0.27 0.00 0.00 31.44 29.68 3gk4 n GLU 46 CO 0.00 0.00 0.00 0.42 -0.41 0.00 0.00 177.13 177.14 3gk4 s ILE 47 N -0.09 4.98 0.00 6.31 1.01 -1.26 -4.92 121.20 127.22 3gk4 s ILE 47 Ca 0.68 1.13 0.00 0.00 0.00 0.00 0.00 60.65 62.46 3gk4 s ILE 47 Cb -0.66 -3.94 0.00 0.00 0.01 0.00 0.00 42.46 37.87 3gk4 s ILE 47 CO 0.50 0.02 0.89 0.29 0.00 0.00 0.00 174.94 176.64 3gk4 n LYS 48 N 5.73 2.26 -3.82 2.79 5.02 -1.26 -5.01 118.16 123.86 3gk4 n LYS 48 Ca -0.00 -1.29 -0.12 0.00 -2.02 0.00 0.00 58.31 54.87 3gk4 n LYS 48 Cb 0.49 -0.96 -0.12 0.00 -0.02 0.00 0.00 35.03 34.42 3gk4 n LYS 48 CO 0.00 0.00 0.00 -1.21 -0.52 0.00 0.00 177.40 175.67 3gk4 s GLU 49 N -0.79 0.19 0.29 1.97 2.02 -1.26 -5.04 118.70 116.08 3gk4 s GLU 49 Ca 0.00 0.17 -0.01 0.00 0.02 0.00 0.00 54.97 55.15 3gk4 s GLU 49 Cb 0.00 0.09 0.47 0.00 0.10 0.00 0.00 34.13 34.79 3gk4 s GLU 49 CO 0.00 -0.03 1.93 0.37 0.02 0.00 0.00 175.26 177.55 3gk4 h GLN 50 N 5.81 1.07 0.00 1.61 5.75 -2.00 -2.26 115.11 125.09 3gk4 h GLN 50 Ca -0.25 -0.06 -0.06 0.00 -0.15 0.00 0.00 58.65 58.13 3gk4 h GLN 50 Cb 1.20 -0.24 -0.01 0.00 1.07 0.00 0.00 27.48 29.50 3gk4 h GLN 50 CO 0.41 0.71 -0.27 1.05 -2.65 0.00 0.00 178.83 178.08 3gk4 h GLU 51 N 1.10 0.00 -0.05 1.69 4.11 -1.99 -0.04 114.58 119.40 3gk4 h GLU 51 Ca 0.37 0.00 -0.16 0.00 0.07 0.00 0.00 59.36 59.63 3gk4 h GLU 51 Cb 0.07 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.33 3gk4 h GLU 51 CO -0.12 0.27 -0.61 0.28 0.07 0.00 0.00 179.01 178.90 3gk4 h VAL 52 N 0.00 1.38 -0.22 -1.06 2.07 -1.85 -1.64 116.25 114.93 3gk4 h VAL 52 Ca -0.00 -1.98 0.06 0.00 0.82 0.00 0.00 66.70 65.60 3gk4 h VAL 52 Cb 0.54 2.38 -0.07 0.00 -1.52 0.00 0.00 31.29 32.62 3gk4 h VAL 52 CO 0.03 0.59 -0.22 0.58 0.02 0.00 0.00 177.57 178.57 3gk4 h VAL 53 N 0.07 0.44 -0.26 2.57 2.07 -1.15 -0.65 116.25 119.33 3gk4 h VAL 53 Ca -0.06 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.50 3gk4 h VAL 53 Cb 1.28 0.44 -0.04 0.00 -1.52 0.00 0.00 31.29 31.45 3gk4 h VAL 53 CO 0.12 0.00 -0.01 0.44 0.02 0.00 0.00 177.57 178.14 3gk4 h ASP 54 N -0.23 -0.12 -0.55 0.57 3.32 -1.01 -1.45 116.42 116.94 3gk4 h ASP 54 Ca 0.13 0.06 -0.05 0.00 0.02 0.00 0.00 57.03 57.19 3gk4 h ASP 54 Cb 0.43 0.11 -0.02 0.00 0.22 0.00 0.00 39.33 40.07 3gk4 h ASP 54 CO -0.36 -0.03 0.14 0.50 -1.72 0.00 0.00 179.24 177.77 3gk4 h LYS 55 N 0.07 0.88 0.03 3.56 1.63 -0.89 0.72 116.57 122.56 3gk4 h LYS 55 Ca 0.12 -0.21 -0.00 0.00 -0.85 0.00 0.00 60.65 59.71 3gk4 h LYS 55 Cb 0.16 -0.12 0.00 0.00 -0.60 0.00 0.00 32.23 31.68 3gk4 h LYS 55 CO -0.21 0.83 -0.01 0.28 -3.45 0.00 0.00 179.45 176.88 3gk4 h VAL 56 N 0.78 1.05 -0.53 2.00 2.07 -1.00 -0.21 116.25 120.42 3gk4 h VAL 56 Ca 0.17 -0.24 0.06 0.00 0.82 0.00 0.00 66.70 67.51 3gk4 h VAL 56 Cb 0.34 1.21 -0.05 0.00 -1.52 0.00 0.00 31.29 31.27 3gk4 h VAL 56 CO 0.00 0.06 0.24 -0.03 0.02 0.00 0.00 177.57 177.87 3gk4 h MET 57 N -0.14 0.46 -0.81 1.57 1.85 -1.15 -0.73 114.93 115.97 3gk4 h MET 57 Ca -0.00 -0.03 0.15 0.00 -0.61 0.00 0.00 59.70 59.21 3gk4 h MET 57 Cb 0.13 -0.10 -0.10 0.00 0.43 0.00 0.00 31.60 31.96 3gk4 h MET 57 CO 0.01 0.30 0.38 1.49 -0.40 0.00 0.00 176.91 178.69 3gk4 h GLU 58 N 0.47 0.52 -0.31 0.39 4.81 -0.49 -1.09 114.58 118.87 3gk4 h GLU 58 Ca 0.24 -0.03 -0.05 0.00 -0.13 0.00 0.00 59.36 59.39 3gk4 h GLU 58 Cb 0.19 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 29.44 3gk4 h GLU 58 CO -0.19 0.34 -0.00 1.15 -0.73 0.00 0.00 179.01 179.58 3gk4 h THR 59 N 0.53 1.26 0.00 0.32 2.02 -0.36 -3.29 112.91 113.39 3gk4 h THR 59 Ca 0.45 -0.95 -0.00 0.00 0.77 0.00 0.00 66.41 66.67 3gk4 h THR 59 Cb 0.67 1.26 -0.00 0.00 -1.74 0.00 0.00 68.15 68.34 3gk4 h THR 59 CO -0.39 0.31 -0.18 -0.07 0.37 0.00 0.00 175.52 175.56 3gk4 h LEU 60 N 0.35 0.00 -6.87 2.58 3.38 -0.68 -3.41 115.31 110.66 3gk4 h LEU 60 Ca 0.09 0.00 -0.73 0.00 0.09 0.00 0.00 57.88 57.33 3gk4 h LEU 60 Cb 0.44 0.00 -0.12 0.00 0.09 0.00 0.00 40.66 41.07 3gk4 h LEU 60 CO 0.02 0.02 2.18 -0.67 0.09 0.00 0.00 178.44 180.08 3gk4 n ASP 61 N -3.04 4.79 -0.02 -0.43 2.03 -0.45 -4.80 116.55 114.63 3gk4 n ASP 61 Ca 0.03 -2.98 0.00 0.00 0.52 0.00 0.00 54.79 52.37 3gk4 n ASP 61 Cb 0.54 -1.59 0.31 0.00 -0.72 0.00 0.00 41.12 39.66 3gk4 n ASP 61 CO 0.00 0.00 0.00 0.28 -1.92 0.00 0.00 177.20 175.56 3gk4 h SER 62 N 6.44 0.53 -0.05 1.67 0.02 -1.86 -2.22 113.55 118.08 3gk4 h SER 62 Ca 0.43 -0.08 0.00 0.00 -0.84 0.00 0.00 61.79 61.30 3gk4 h SER 62 Cb 0.73 -0.14 0.00 0.00 0.14 0.00 0.00 62.40 63.13 3gk4 h SER 62 CO 1.58 0.54 0.00 -0.90 -1.14 0.00 0.00 176.83 176.90 3gk4 n ASP 63 N -4.32 1.66 -1.60 3.07 5.68 -1.26 -4.96 116.55 114.82 3gk4 n ASP 63 Ca 0.02 -1.58 -0.16 0.00 -0.50 0.00 0.00 54.79 52.58 3gk4 n ASP 63 Cb 0.20 -0.02 -0.03 0.00 -1.14 0.00 0.00 41.12 40.12 3gk4 n ASP 63 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3gk4 n GLY 64 N 1.18 0.43 0.74 6.12 0.00 -0.84 -4.90 105.19 107.94 3gk4 n GLY 64 Ca 0.18 -0.23 0.11 0.00 0.00 0.00 0.00 46.02 46.08 3gk4 n GLY 64 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3gk4 n ASP 65 N -0.88 2.24 0.00 1.61 5.75 -1.26 -4.95 116.55 119.06 3gk4 n ASP 65 Ca -0.18 -1.80 0.00 0.00 -0.01 0.00 0.00 54.79 52.80 3gk4 n ASP 65 Cb 0.60 -0.14 0.00 0.00 -1.03 0.00 0.00 41.12 40.55 3gk4 n ASP 65 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3gk4 n GLY 66 N 1.25 0.94 3.35 6.12 0.00 -1.26 -5.03 105.19 110.55 3gk4 n GLY 66 Ca 0.17 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 46.01 3gk4 n GLY 66 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3gk4 s GLU 67 N -0.73 1.48 -0.35 1.61 2.02 -1.26 -4.62 118.70 116.84 3gk4 s GLU 67 Ca 0.00 -1.81 -0.07 0.00 0.02 0.00 0.00 54.97 53.11 3gk4 s GLU 67 Cb 0.00 -0.37 0.05 0.00 0.10 0.00 0.00 34.13 33.91 3gk4 s GLU 67 CO 0.00 -0.29 0.13 0.00 0.02 0.00 0.00 175.26 175.12 3gk4 n ASP 69 N 4.82 0.29 -0.17 0.00 5.68 -1.26 -0.41 116.55 125.49 3gk4 n ASP 69 Ca -0.12 -1.41 -0.09 0.00 -0.50 0.00 0.00 54.79 52.68 3gk4 n ASP 69 Cb 0.44 -0.53 0.00 0.00 -1.14 0.00 0.00 41.12 39.89 3gk4 n ASP 69 CO 0.00 0.00 0.00 0.15 -1.33 0.00 0.00 177.20 176.02 3gk4 h PHE 70 N -1.16 0.81 -0.76 2.11 3.57 -2.00 0.15 116.94 119.66 3gk4 h PHE 70 Ca -0.24 -0.10 -0.04 0.00 3.53 0.00 0.00 57.97 61.13 3gk4 h PHE 70 Cb 0.71 -0.23 -0.03 0.00 2.79 0.00 0.00 35.95 39.18 3gk4 h PHE 70 CO 0.00 0.73 0.34 1.96 -2.23 0.00 0.00 178.31 179.10 3gk4 h GLN 71 N 0.65 1.11 -0.31 1.11 1.08 -1.97 0.15 115.11 116.93 3gk4 h GLN 71 Ca 0.15 -0.17 -0.13 0.00 -1.45 0.00 0.00 58.65 57.04 3gk4 h GLN 71 Cb 0.33 -0.19 -0.01 0.00 -0.05 0.00 0.00 27.48 27.55 3gk4 h GLN 71 CO 0.00 0.87 -0.36 0.93 -0.95 0.00 0.00 178.83 179.33 3gk4 h GLU 72 N 1.09 0.70 -0.34 1.46 5.08 -1.81 -1.74 114.58 119.02 3gk4 h GLU 72 Ca 0.26 -0.34 0.02 0.00 -1.00 0.00 0.00 59.36 58.29 3gk4 h GLU 72 Cb 0.16 -0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.38 3gk4 h GLU 72 CO -0.03 0.95 0.19 0.35 -1.00 0.00 0.00 179.01 179.47 3gk4 h PHE 73 N 0.58 0.36 -0.94 4.33 3.57 -0.47 -0.80 116.94 123.57 3gk4 h PHE 73 Ca 0.06 0.01 0.07 0.00 3.53 0.00 0.00 57.97 61.64 3gk4 h PHE 73 Cb 0.88 -0.11 -0.07 0.00 2.79 0.00 0.00 35.95 39.44 3gk4 h PHE 73 CO 0.04 0.21 0.60 0.52 -2.23 0.00 0.00 178.31 177.45 3gk4 h MET 74 N 0.39 1.05 -0.63 1.11 2.86 -0.76 0.77 114.93 119.72 3gk4 h MET 74 Ca 0.13 -0.06 -0.07 0.00 -2.06 0.00 0.00 59.70 57.64 3gk4 h MET 74 Cb 0.01 -0.24 -0.03 0.00 0.06 0.00 0.00 31.60 31.41 3gk4 h MET 74 CO -0.07 0.69 0.12 0.00 1.06 0.00 0.00 176.91 178.71 3gk4 h ALA 75 N 1.44 1.01 -0.03 6.32 0.00 -1.06 -1.04 119.26 125.90 3gk4 h ALA 75 Ca 0.41 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 55.07 3gk4 h ALA 75 Cb 0.19 -0.25 -0.00 0.00 0.00 0.00 0.00 17.79 17.73 3gk4 h ALA 75 CO -0.18 0.63 0.02 0.35 0.00 0.00 0.00 179.25 180.07 3gk4 h PHE 76 N 0.97 0.04 -0.75 0.00 3.57 -0.05 -1.14 116.94 119.57 3gk4 h PHE 76 Ca 0.20 0.00 0.09 0.00 3.53 0.00 0.00 57.97 61.79 3gk4 h PHE 76 Cb 0.40 -0.01 -0.07 0.00 2.79 0.00 0.00 35.95 39.05 3gk4 h PHE 76 CO 0.03 0.02 0.40 0.28 -2.23 0.00 0.00 178.31 176.81 3gk4 h VAL 77 N 0.04 0.88 -0.69 1.41 2.07 -0.78 -1.31 116.25 117.86 3gk4 h VAL 77 Ca 0.01 -0.23 -0.02 0.00 0.82 0.00 0.00 66.70 67.27 3gk4 h VAL 77 Cb -0.00 0.14 -0.03 0.00 -1.52 0.00 0.00 31.29 29.88 3gk4 h VAL 77 CO -0.00 0.12 0.34 0.00 0.02 0.00 0.00 177.57 178.05 3gk4 h ALA 78 N 1.43 0.89 -0.28 1.67 0.00 -0.69 0.20 119.26 122.49 3gk4 h ALA 78 Ca 0.36 -0.14 0.04 0.00 0.00 0.00 0.00 54.91 55.17 3gk4 h ALA 78 Cb 0.35 -0.27 -0.04 0.00 0.00 0.00 0.00 17.79 17.83 3gk4 h ALA 78 CO -0.25 0.45 0.05 0.52 0.00 0.00 0.00 179.25 180.02 3gk4 h MET 79 N 0.96 0.14 -0.32 0.00 2.07 -0.46 0.70 114.93 118.02 3gk4 h MET 79 Ca 0.24 -0.01 -0.03 0.00 -2.07 0.00 0.00 59.70 57.83 3gk4 h MET 79 Cb 0.11 -0.03 -0.01 0.00 -1.87 0.00 0.00 31.60 29.80 3gk4 h MET 79 CO -0.03 0.09 0.08 0.82 1.07 0.00 0.00 176.91 178.95 3gk4 h ILE 80 N 0.15 1.22 -0.68 -1.22 2.04 -0.91 -0.71 117.51 117.39 3gk4 h ILE 80 Ca 0.13 -0.72 -0.04 0.00 1.00 0.00 0.00 64.86 65.23 3gk4 h ILE 80 Cb 0.14 1.08 -0.03 0.00 -0.74 0.00 0.00 36.82 37.27 3gk4 h ILE 80 CO -0.18 0.24 0.26 0.74 0.00 0.00 0.00 178.15 179.21 3gk4 h THR 81 N 0.36 1.25 -0.49 -0.27 2.02 -0.74 -1.42 112.91 113.62 3gk4 h THR 81 Ca 0.10 -0.79 -0.11 0.00 0.77 0.00 0.00 66.41 66.38 3gk4 h THR 81 Cb 0.28 0.48 -0.02 0.00 -1.74 0.00 0.00 68.15 67.16 3gk4 h THR 81 CO 0.00 0.31 -0.14 0.74 0.37 0.00 0.00 175.52 176.81 3gk4 h THR 82 N 0.98 1.27 -0.49 3.16 2.02 -0.67 -1.03 112.91 118.14 3gk4 h THR 82 Ca 0.23 -1.27 -0.04 0.00 0.77 0.00 0.00 66.41 66.09 3gk4 h THR 82 Cb 0.23 1.03 -0.02 0.00 -1.74 0.00 0.00 68.15 67.65 3gk4 h THR 82 CO -0.02 0.44 0.13 0.00 0.37 0.00 0.00 175.52 176.45 3gk4 h ALA 83 N 1.01 0.64 -0.41 6.16 0.00 -0.89 -0.71 119.26 125.05 3gk4 h ALA 83 Ca 0.13 -0.20 -0.08 0.00 0.00 0.00 0.00 54.91 54.76 3gk4 h ALA 83 Cb 0.68 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 3gk4 h ALA 83 CO 0.05 0.31 -0.04 0.00 0.00 0.00 0.00 179.25 179.57 3gk4 h HIS 85 N 0.58 -0.24 -0.03 0.00 6.17 -1.11 -2.85 115.15 117.68 3gk4 h HIS 85 Ca 0.11 0.03 -0.14 0.00 0.71 0.00 0.00 60.37 61.08 3gk4 h HIS 85 Cb 0.55 0.16 -0.02 0.00 2.52 0.00 0.00 27.41 30.62 3gk4 h HIS 85 CO 0.04 -0.17 -0.62 0.93 0.71 0.00 0.00 177.93 178.82 3gk4 h GLU 86 N -0.03 0.11 -0.23 5.26 5.08 -0.93 0.74 114.58 124.59 3gk4 h GLU 86 Ca 0.16 -0.08 0.05 0.00 -1.00 0.00 0.00 59.36 58.49 3gk4 h GLU 86 Cb 0.28 0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.50 3gk4 h GLU 86 CO -0.35 0.70 -0.07 0.35 -1.00 0.00 0.00 179.01 178.63 3gk4 h PHE 87 N 0.08 -0.16 0.00 4.33 3.57 -0.92 -3.34 116.94 120.51 3gk4 h PHE 87 Ca -0.01 0.02 -0.37 0.00 3.53 0.00 0.00 57.97 61.15 3gk4 h PHE 87 Cb 1.11 0.10 -0.07 0.00 2.79 0.00 0.00 35.95 39.89 3gk4 h PHE 87 CO 0.01 -0.12 -2.39 1.19 -2.23 0.00 0.00 178.31 174.78 3gk4 n PHE 88 N -5.23 0.00 0.00 0.41 3.72 -1.13 -5.12 117.46 110.12 3gk4 n PHE 88 Ca -0.02 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.38 3gk4 n PHE 88 Cb 0.15 -0.95 0.00 0.00 -0.94 0.00 0.00 39.48 37.74 3gk4 n PHE 88 CO 0.00 0.00 0.00 -0.85 -0.05 0.00 0.00 176.76 175.86