#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2gtj s LYS 2 N 0.00 0.80 -0.09 5.31 -2.85 -1.26 -5.15 119.74 116.50 2gtj s LYS 2 Ca 0.00 -1.33 -0.00 0.00 -1.00 0.00 0.00 55.97 53.64 2gtj s LYS 2 Cb 0.00 -0.05 -0.03 0.00 -2.06 0.00 0.00 37.83 35.70 2gtj s LYS 2 CO 0.00 -0.08 -0.07 0.15 0.10 0.00 0.00 175.35 175.45 2gtj s LYS 3 N -3.89 2.99 0.25 1.78 -0.14 -1.26 -5.09 119.74 114.38 2gtj s LYS 3 Ca 0.13 -0.56 -0.25 0.00 -1.36 0.00 0.00 55.97 53.93 2gtj s LYS 3 Cb 0.06 -2.65 -0.09 0.00 -1.68 0.00 0.00 37.83 33.47 2gtj s LYS 3 CO -0.05 0.53 0.84 -1.21 -0.76 0.00 0.00 175.35 174.71 2gtj s GLU 4 N -0.45 4.54 0.00 1.68 8.01 -1.26 -4.53 118.70 126.69 2gtj s GLU 4 Ca 0.07 1.19 0.00 0.00 0.01 0.00 0.00 54.97 56.24 2gtj s GLU 4 Cb -0.12 -3.01 0.00 0.00 -4.31 0.00 0.00 34.13 26.69 2gtj s GLU 4 CO 0.02 0.42 0.00 0.94 0.01 0.00 0.00 175.26 176.65 2gtj n GLN 5 N 1.00 0.00 0.00 1.61 0.00 -1.26 -4.89 117.38 113.85 2gtj n GLN 5 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 56.98 2gtj n GLN 5 Cb 0.49 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.73 2gtj n GLN 5 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.06 178.23 2gtj n LYS 6 N 0.00 0.00 -2.20 3.69 3.00 -1.26 -4.67 118.16 116.72 2gtj n LYS 6 Ca 0.00 0.00 -0.42 0.00 -0.00 0.00 0.00 58.31 57.89 2gtj n LYS 6 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 35.03 35.00 2gtj n LYS 6 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.40 176.19 2gtj s GLU 7 N 0.00 4.29 0.16 1.64 8.01 -1.26 -4.92 118.70 126.62 2gtj s GLU 7 Ca 0.00 2.01 -0.16 0.00 0.01 0.00 0.00 54.97 56.82 2gtj s GLU 7 Cb 0.00 -3.52 0.06 0.00 -4.31 0.00 0.00 34.13 26.37 2gtj s GLU 7 CO 0.00 -0.56 1.75 0.87 0.01 0.00 0.00 175.26 177.34 2gtj h LYS 8 N 7.67 0.28 -6.10 1.61 1.57 -2.02 -3.46 116.57 116.12 2gtj h LYS 8 Ca -0.39 -0.02 -0.43 0.00 -1.87 0.00 0.00 60.65 57.94 2gtj h LYS 8 Cb 1.19 -0.06 0.04 0.00 0.08 0.00 0.00 32.23 33.47 2gtj h LYS 8 CO 0.90 0.19 -0.76 0.39 -0.57 0.00 0.00 179.45 179.59 2gtj n GLU 9 N -5.01 -6.00 0.00 3.15 -0.58 -1.26 -4.87 120.64 106.07 2gtj n GLU 9 Ca 0.01 0.67 0.14 0.00 -0.42 0.00 0.00 57.16 57.57 2gtj n GLU 9 Cb 0.13 -5.53 0.62 0.00 -0.57 0.00 0.00 31.44 26.09 2gtj n GLU 9 CO 0.00 0.00 0.00 1.17 -0.48 0.00 0.00 177.13 177.82 2gtj n LYS 10 N -4.61 0.06 -3.66 3.49 4.81 -1.26 -4.53 118.16 112.46 2gtj n LYS 10 Ca -0.08 -0.00 -0.39 0.00 -0.87 0.00 0.00 58.31 56.97 2gtj n LYS 10 Cb 0.58 -1.50 -0.10 0.00 0.02 0.00 0.00 35.03 34.03 2gtj n LYS 10 CO 0.00 0.00 0.00 0.21 1.17 0.00 0.00 177.40 178.78 2gtj s LYS 11 N -2.94 2.44 -1.10 1.64 2.47 -1.26 -4.95 119.74 116.03 2gtj s LYS 11 Ca 0.16 -1.57 -0.07 0.00 -1.56 0.00 0.00 55.97 52.93 2gtj s LYS 11 Cb 0.19 -3.71 0.29 0.00 -1.46 0.00 0.00 37.83 33.14 2gtj s LYS 11 CO 0.53 -0.99 1.27 -0.85 0.16 0.00 0.00 175.35 175.47 2gtj n GLU 12 N 4.82 3.94 0.02 4.03 -0.00 -1.26 -4.81 120.64 127.38 2gtj n GLU 12 Ca -0.08 -4.50 0.12 0.00 -0.00 0.00 0.00 57.16 52.69 2gtj n GLU 12 Cb 0.42 -2.53 0.16 0.00 -0.00 0.00 0.00 31.44 29.49 2gtj n GLU 12 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.13 178.07 2gtj n GLN 13 N 2.10 0.14 -0.21 3.44 7.27 -1.26 -4.27 117.38 124.60 2gtj n GLN 13 Ca 0.25 0.02 -0.03 0.00 0.07 0.00 0.00 57.00 57.31 2gtj n GLN 13 Cb 0.37 -1.57 0.16 0.00 2.41 0.00 0.00 30.24 31.61 2gtj n GLN 13 CO 0.00 0.00 0.00 0.93 0.07 0.00 0.00 177.06 178.06 2gtj h GLU 14 N 0.00 0.99 0.00 3.69 5.08 -2.00 -0.58 114.58 121.77 2gtj h GLU 14 Ca 0.00 -0.16 -0.07 0.00 -1.00 0.00 0.00 59.36 58.14 2gtj h GLU 14 Cb 0.61 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.68 2gtj h GLU 14 CO 0.00 0.80 -0.33 -0.84 -1.00 0.00 0.00 179.01 177.64 2gtj h ILE 15 N 0.98 1.14 0.00 3.13 3.07 -1.93 -0.42 117.51 123.47 2gtj h ILE 15 Ca 0.23 -1.17 0.00 0.00 1.55 0.00 0.00 64.86 65.48 2gtj h ILE 15 Cb 0.16 1.65 0.00 0.00 -0.27 0.00 0.00 36.82 38.36 2gtj h ILE 15 CO -0.02 0.32 0.00 0.29 -1.05 0.00 0.00 178.15 177.69 2gtj n LYS 16 N -4.00 0.24 -0.10 0.16 4.01 -0.27 -1.04 118.16 117.17 2gtj n LYS 16 Ca -0.02 0.04 -0.10 0.00 -0.51 0.00 0.00 58.31 57.72 2gtj n LYS 16 Cb 0.38 -1.50 -0.16 0.00 -0.51 0.00 0.00 35.03 33.25 2gtj n LYS 16 CO 0.00 0.00 0.00 1.63 -1.11 0.00 0.00 177.40 177.92 2gtj n LYS 17 N -1.37 0.69 -0.03 1.97 5.02 -0.62 -3.62 118.16 120.20 2gtj n LYS 17 Ca 0.10 0.01 -0.01 0.00 -2.02 0.00 0.00 58.31 56.40 2gtj n LYS 17 Cb 0.25 -1.54 -0.00 0.00 -0.02 0.00 0.00 35.03 33.72 2gtj n LYS 17 CO 0.00 0.00 0.00 -0.22 -0.52 0.00 0.00 177.40 176.66 2gtj h LYS 18 N 0.00 0.00 0.00 1.97 1.63 -0.62 -3.39 116.57 116.16 2gtj h LYS 18 Ca -0.53 0.00 -0.21 0.00 -0.85 0.00 0.00 60.65 59.06 2gtj h LYS 18 Cb 2.23 0.00 -0.03 0.00 -0.60 0.00 0.00 32.23 33.83 2gtj h LYS 18 CO 0.03 0.00 -1.30 0.35 -3.45 0.00 0.00 179.45 175.08 2gtj h PHE 19 N -0.45 0.00 -4.86 1.91 3.04 -1.36 -3.44 116.94 111.79 2gtj h PHE 19 Ca 0.00 0.00 0.00 0.00 3.98 0.00 0.00 57.97 61.95 2gtj h PHE 19 Cb 0.09 0.00 0.00 0.00 2.56 0.00 0.00 35.95 38.60 2gtj h PHE 19 CO -0.04 0.80 -0.68 1.17 -2.02 0.00 0.00 178.31 177.54 2gtj n LYS 20 N -3.09 -2.61 -0.08 1.11 4.81 -1.00 -4.87 118.16 112.43 2gtj n LYS 20 Ca -0.08 2.23 -0.09 0.00 -0.87 0.00 0.00 58.31 59.50 2gtj n LYS 20 Cb 0.92 -4.86 -0.03 0.00 0.02 0.00 0.00 35.03 31.08 2gtj n LYS 20 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 2gtj n LEU 21 N 0.23 1.86 -2.97 3.14 7.99 -1.26 -5.01 117.00 120.98 2gtj n LEU 21 Ca 0.04 0.51 -0.11 0.00 -0.01 0.00 0.00 56.01 56.44 2gtj n LEU 21 Cb 0.15 -0.84 0.01 0.00 -0.11 0.00 0.00 43.42 42.64 2gtj n LEU 21 CO 0.39 -0.29 -0.20 0.35 -1.51 0.00 0.00 177.39 176.13 2gtj n THR 22 N -4.53 -9.20 0.00 -5.08 -2.24 -1.26 -5.01 114.28 86.95 2gtj n THR 22 Ca -0.14 0.96 0.00 0.00 -2.27 0.00 0.00 64.05 62.60 2gtj n THR 22 Cb 0.41 -6.13 0.00 0.00 -2.10 0.00 0.00 70.33 62.51 2gtj n THR 22 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2gtj n GLY 23 N 0.13 4.14 3.60 3.38 0.00 -1.26 -5.03 105.19 110.14 2gtj n GLY 23 Ca 0.04 -1.52 -0.42 0.00 0.00 0.00 0.00 46.02 44.11 2gtj n GLY 23 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 2gtj s PRO 24 N -2.78 3.16 -0.28 1.61 0.02 -1.26 -4.94 135.00 130.52 2gtj s PRO 24 Ca 0.00 1.67 -0.15 0.00 0.02 0.00 0.00 61.00 62.54 2gtj s PRO 24 Cb 0.00 -4.30 -0.03 0.00 0.02 0.00 0.00 34.50 30.19 2gtj s PRO 24 CO 0.00 -2.07 0.37 -1.50 -0.33 0.00 0.00 177.00 173.47 2gtj s ILE 25 N 7.85 5.17 0.61 2.83 1.10 -1.26 -5.06 121.20 132.44 2gtj s ILE 25 Ca 0.89 0.50 -0.06 0.00 -0.51 0.00 0.00 60.65 61.48 2gtj s ILE 25 Cb -0.26 -3.71 0.02 0.00 0.15 0.00 0.00 42.46 38.65 2gtj s ILE 25 CO 0.33 0.13 0.91 0.00 -2.11 0.00 0.00 174.94 174.20 2gtj s GLN 26 N 2.07 2.76 0.24 3.50 -2.07 -1.26 -5.05 119.66 119.85 2gtj s GLN 26 Ca 0.15 -0.10 -0.30 0.00 -1.82 0.00 0.00 55.36 53.28 2gtj s GLN 26 Cb -0.16 -2.27 -0.09 0.00 -1.09 0.00 0.00 33.01 29.40 2gtj s GLN 26 CO 0.10 -0.79 0.95 0.54 -1.32 0.00 0.00 175.29 174.77 2gtj s VAL 27 N -3.02 4.04 -0.22 3.63 0.11 -1.26 -4.55 120.40 119.13 2gtj s VAL 27 Ca 0.55 2.05 -0.02 0.00 -2.93 0.00 0.00 61.98 61.63 2gtj s VAL 27 Cb -0.11 -4.30 -0.20 0.00 -1.53 0.00 0.00 36.38 30.25 2gtj s VAL 27 CO 0.45 0.48 -0.05 -0.38 -3.33 0.00 0.00 175.10 172.27 2gtj n ILE 28 N 1.50 1.58 -3.71 7.04 2.08 0.13 -4.98 119.36 123.01 2gtj n ILE 28 Ca -0.02 -0.57 -0.09 0.00 0.56 0.00 0.00 62.75 62.63 2gtj n ILE 28 Cb 0.47 -1.55 -0.02 0.00 -0.75 0.00 0.00 39.64 37.79 2gtj n ILE 28 CO 0.00 0.00 0.00 -1.00 0.56 0.00 0.00 176.55 176.11 2gtj s HIS 29 N -2.53 -0.31 -0.28 1.39 3.76 -1.13 -5.01 115.29 111.19 2gtj s HIS 29 Ca -0.31 -0.06 -0.07 0.00 -0.15 0.00 0.00 55.06 54.47 2gtj s HIS 29 Cb 0.09 0.65 -0.00 0.00 1.11 0.00 0.00 32.58 34.42 2gtj s HIS 29 CO 0.64 -1.10 0.07 -0.51 -0.85 0.00 0.00 174.74 172.99 2gtj s LEU 30 N -2.86 3.67 0.40 0.89 2.01 -1.26 -0.24 118.68 121.29 2gtj s LEU 30 Ca 0.08 -0.56 -0.05 0.00 0.01 0.00 0.00 54.13 53.61 2gtj s LEU 30 Cb -0.04 -1.88 -0.04 0.00 0.01 0.00 0.00 46.19 44.23 2gtj s LEU 30 CO -0.00 -0.14 0.69 0.00 1.01 0.00 0.00 176.35 177.91 2gtj s ALA 31 N 1.53 3.50 -0.19 4.21 0.00 0.21 -1.55 121.76 129.46 2gtj s ALA 31 Ca 0.04 -0.54 -0.05 0.00 0.00 0.00 0.00 51.96 51.41 2gtj s ALA 31 Cb -0.16 -2.46 -0.03 0.00 0.00 0.00 0.00 23.12 20.47 2gtj s ALA 31 CO 0.02 -0.10 0.01 0.21 0.00 0.00 0.00 175.76 175.90 2gtj s LYS 32 N -4.25 3.68 -0.33 0.00 2.20 0.11 0.36 119.74 121.52 2gtj s LYS 32 Ca 0.46 -0.49 -0.28 0.00 -0.36 0.00 0.00 55.97 55.29 2gtj s LYS 32 Cb -0.10 -3.08 -0.02 0.00 -1.51 0.00 0.00 37.83 33.12 2gtj s LYS 32 CO 0.38 0.08 1.81 0.00 -0.36 0.00 0.00 175.35 177.26 2gtj s ALA 33 N 0.82 2.86 -1.51 3.13 0.00 -1.26 -1.68 121.76 124.12 2gtj s ALA 33 Ca 0.01 0.28 0.29 0.00 0.00 0.00 0.00 51.96 52.54 2gtj s ALA 33 Cb -0.14 -4.02 1.22 0.00 0.00 0.00 0.00 23.12 20.18 2gtj s ALA 33 CO 0.02 -2.64 1.86 0.00 0.00 0.00 0.00 175.76 175.01 2gtj s ASP 36 N -1.98 6.58 0.27 0.00 -4.77 -1.26 -3.45 116.67 112.07 2gtj s ASP 36 Ca -0.05 0.33 0.10 0.00 -3.30 0.00 0.00 52.55 49.62 2gtj s ASP 36 Cb -0.01 -2.49 -0.04 0.00 -1.09 0.00 0.00 42.92 39.29 2gtj s ASP 36 CO -0.02 -1.11 -0.01 0.54 0.70 0.00 0.00 175.17 175.27 2gtj s VAL 37 N 4.01 3.33 -1.04 2.11 0.11 -0.03 -4.92 120.40 123.96 2gtj s VAL 37 Ca 0.42 -1.94 0.08 0.00 -2.93 0.00 0.00 61.98 57.61 2gtj s VAL 37 Cb -0.09 -2.81 0.08 0.00 -1.53 0.00 0.00 36.38 32.02 2gtj s VAL 37 CO 0.27 -0.36 0.79 0.29 -3.33 0.00 0.00 175.10 172.77 2gtj n LYS 38 N -0.89 0.33 -1.78 1.54 4.76 -1.26 -1.90 118.16 118.96 2gtj n LYS 38 Ca -0.06 -1.06 -0.02 0.00 -2.87 0.00 0.00 58.31 54.30 2gtj n LYS 38 Cb 0.59 -1.17 0.01 0.00 -1.84 0.00 0.00 35.03 32.63 2gtj n LYS 38 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 2gtj n GLY 39 N 0.47 0.46 3.49 0.72 0.00 -1.06 -4.48 105.19 104.79 2gtj n GLY 39 Ca 0.05 -0.13 -0.36 0.00 0.00 0.00 0.00 46.02 45.58 2gtj n GLY 39 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2gtj s GLY 40 N -2.96 1.80 -0.59 -0.02 0.00 -1.26 -4.33 107.32 99.96 2gtj s GLY 40 Ca 0.07 -1.04 -0.03 0.00 0.00 0.00 0.00 44.72 43.72 2gtj s GLY 40 CO 0.12 0.42 0.59 1.17 0.00 0.00 0.00 173.10 175.40 2gtj n LYS 41 N 4.59 -1.32 -3.25 2.90 4.81 -1.26 -4.29 118.16 120.34 2gtj n LYS 41 Ca -0.16 1.47 -0.12 0.00 -0.87 0.00 0.00 58.31 58.63 2gtj n LYS 41 Cb 0.52 -5.20 0.01 0.00 0.02 0.00 0.00 35.03 30.37 2gtj n LYS 41 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 2gtj n ASN 42 N -1.41 -6.86 -4.01 3.14 3.02 -1.26 -5.02 115.26 102.85 2gtj n ASN 42 Ca 0.02 -0.18 -0.11 0.00 -0.03 0.00 0.00 54.58 54.27 2gtj n ASN 42 Cb 0.48 -4.04 -0.07 0.00 -0.61 0.00 0.00 39.78 35.54 2gtj n ASN 42 CO 0.00 0.00 0.00 -0.70 -2.62 0.00 0.00 177.26 173.94 2gtj s GLU 43 N -3.35 1.43 0.13 3.52 2.12 -1.25 -4.39 118.70 116.90 2gtj s GLU 43 Ca 0.09 -1.49 0.00 0.00 0.36 0.00 0.00 54.97 53.93 2gtj s GLU 43 Cb -0.02 0.37 -0.04 0.00 0.26 0.00 0.00 34.13 34.70 2gtj s GLU 43 CO 0.80 -0.54 0.29 -1.17 -0.54 0.00 0.00 175.26 174.10 2gtj s LEU 44 N -3.11 4.32 -0.21 2.70 0.20 -1.24 -4.51 118.68 116.82 2gtj s LEU 44 Ca 0.31 0.29 -0.09 0.00 0.69 0.00 0.00 54.13 55.33 2gtj s LEU 44 Cb 0.03 -3.02 -0.05 0.00 -0.43 0.00 0.00 46.19 42.73 2gtj s LEU 44 CO 0.12 0.07 0.11 -0.44 -0.29 0.00 0.00 176.35 175.93 2gtj s SER 45 N -2.90 5.92 0.28 3.68 0.01 -1.26 -2.56 113.70 116.86 2gtj s SER 45 Ca 0.36 0.11 -0.17 0.00 1.31 0.00 0.00 55.95 57.56 2gtj s SER 45 Cb -0.12 -2.04 0.01 0.00 0.21 0.00 0.00 66.02 64.08 2gtj s SER 45 CO 0.28 0.13 0.63 0.72 0.41 0.00 0.00 173.24 175.41 2gtj s PHE 46 N 0.68 0.06 0.19 2.43 -0.12 -0.80 -4.94 117.98 115.48 2gtj s PHE 46 Ca 0.06 -0.49 0.11 0.00 -0.05 0.00 0.00 56.93 56.56 2gtj s PHE 46 Cb -0.13 0.51 -0.04 0.00 -0.63 0.00 0.00 43.02 42.73 2gtj s PHE 46 CO 0.01 -1.17 -0.24 0.15 -0.05 0.00 0.00 175.22 173.92 2gtj s LYS 47 N -3.82 1.53 0.01 1.99 1.02 -1.26 -0.85 119.74 118.35 2gtj s LYS 47 Ca 0.16 -1.50 -0.34 0.00 0.02 0.00 0.00 55.97 54.31 2gtj s LYS 47 Cb -0.04 -1.86 -0.13 0.00 -0.52 0.00 0.00 37.83 35.28 2gtj s LYS 47 CO 0.08 0.41 1.77 0.94 -0.92 0.00 0.00 175.35 177.62 2gtj n GLN 48 N 0.31 2.18 -0.63 1.68 0.00 -1.22 -0.72 117.38 118.97 2gtj n GLN 48 Ca -0.13 0.79 0.00 0.00 -0.00 0.00 0.00 57.00 57.66 2gtj n GLN 48 Cb 0.56 -2.61 0.00 0.00 0.00 0.00 0.00 30.24 28.18 2gtj n GLN 48 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 2gtj n GLY 49 N 4.02 0.66 0.31 1.69 0.00 -0.24 -4.95 105.19 106.68 2gtj n GLY 49 Ca 0.20 -0.22 -0.03 0.00 0.00 0.00 0.00 46.02 45.97 2gtj n GLY 49 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2gtj h GLU 50 N 1.43 0.90 -3.33 1.61 4.57 -1.15 -3.47 114.58 115.14 2gtj h GLU 50 Ca 0.00 -0.18 0.00 0.00 -1.18 0.00 0.00 59.36 58.00 2gtj h GLU 50 Cb 0.00 -0.14 -0.01 0.00 -0.16 0.00 0.00 28.75 28.44 2gtj h GLU 50 CO 0.00 0.79 -0.49 0.94 -1.18 0.00 0.00 179.01 179.07 2gtj n GLN 51 N -4.28 -2.17 -4.30 1.92 7.27 -1.26 -4.98 117.38 109.58 2gtj n GLN 51 Ca 0.05 1.87 -0.23 0.00 0.07 0.00 0.00 57.00 58.75 2gtj n GLN 51 Cb 0.22 -2.42 -0.07 0.00 2.41 0.00 0.00 30.24 30.37 2gtj n GLN 51 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 2gtj s ILE 52 N -0.26 3.40 -0.12 1.69 1.01 0.16 -4.81 121.20 122.27 2gtj s ILE 52 Ca -0.03 -1.91 -0.01 0.00 0.00 0.00 0.00 60.65 58.70 2gtj s ILE 52 Cb 0.00 -2.81 -0.02 0.00 0.01 0.00 0.00 42.46 39.64 2gtj s ILE 52 CO 0.09 -0.36 -0.09 -1.61 0.00 0.00 0.00 174.94 172.97 2gtj s GLU 53 N -3.61 3.31 -0.23 2.79 2.02 0.10 0.64 118.70 123.72 2gtj s GLU 53 Ca 0.31 -0.61 -0.17 0.00 0.02 0.00 0.00 54.97 54.52 2gtj s GLU 53 Cb -0.07 -2.70 -0.03 0.00 0.10 0.00 0.00 34.13 31.43 2gtj s GLU 53 CO 0.19 0.33 0.46 -1.50 0.02 0.00 0.00 175.26 174.76 2gtj s ILE 54 N 0.08 5.14 -0.14 -1.63 1.10 0.67 -0.34 121.20 126.08 2gtj s ILE 54 Ca -0.03 0.80 0.04 0.00 -0.51 0.00 0.00 60.65 60.95 2gtj s ILE 54 Cb -0.14 -3.78 -0.12 0.00 0.15 0.00 0.00 42.46 38.57 2gtj s ILE 54 CO 0.04 0.18 -0.07 2.30 -2.11 0.00 0.00 174.94 175.27 2gtj n ILE 55 N 4.72 0.85 -3.84 2.00 -0.00 -0.52 0.20 119.36 122.77 2gtj n ILE 55 Ca -0.06 -0.39 -0.13 0.00 -0.00 0.00 0.00 62.75 62.17 2gtj n ILE 55 Cb 0.50 -0.92 -0.14 0.00 -0.00 0.00 0.00 39.64 39.09 2gtj n ILE 55 CO 0.00 0.00 0.00 -0.60 -0.00 0.00 0.00 176.55 175.95 2gtj s ARG 56 N -2.30 0.02 0.00 6.28 3.52 -1.18 -4.56 118.95 120.74 2gtj s ARG 56 Ca -0.16 0.08 0.00 0.00 -0.13 0.00 0.00 55.73 55.53 2gtj s ARG 56 Cb 0.05 -0.04 0.00 0.00 -1.56 0.00 0.00 34.95 33.40 2gtj s ARG 56 CO 0.40 -0.04 0.00 0.44 -0.81 0.00 0.00 175.30 175.29 2gtj n ILE 57 N 3.31 0.00 -3.96 4.11 -0.00 -1.26 -0.22 119.36 121.34 2gtj n ILE 57 Ca -0.15 0.00 -0.22 0.00 -0.00 0.00 0.00 62.75 62.38 2gtj n ILE 57 Cb 0.58 -0.63 -0.04 0.00 -0.00 0.00 0.00 39.64 39.54 2gtj n ILE 57 CO 0.00 0.00 0.00 0.42 -0.00 0.00 0.00 176.55 176.97 2gtj s THR 58 N -1.73 3.92 -0.71 7.28 -4.23 -1.26 -4.71 115.64 114.20 2gtj s THR 58 Ca 0.00 -1.40 -0.02 0.00 -1.18 0.00 0.00 61.69 59.09 2gtj s THR 58 Cb 0.00 -3.27 0.00 0.00 1.34 0.00 0.00 72.50 70.57 2gtj s THR 58 CO 0.00 -0.26 0.68 -0.67 -0.54 0.00 0.00 174.62 173.84 2gtj n ASP 59 N -1.28 -7.58 -4.15 3.99 2.03 -1.26 -5.05 116.55 103.26 2gtj n ASP 59 Ca -0.05 -0.07 -0.26 0.00 0.52 0.00 0.00 54.79 54.93 2gtj n ASP 59 Cb 0.59 -5.01 -0.16 0.00 -0.72 0.00 0.00 41.12 35.82 2gtj n ASP 59 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 2gtj s ASN 60 N -2.94 2.20 0.29 1.67 2.20 -1.26 -4.93 114.94 112.17 2gtj s ASN 60 Ca 0.03 -0.36 0.07 0.00 -0.94 0.00 0.00 52.86 51.67 2gtj s ASN 60 Cb -0.01 -0.52 0.45 0.00 -2.00 0.00 0.00 41.25 39.17 2gtj s ASN 60 CO 0.76 0.18 1.69 -0.65 -2.94 0.00 0.00 177.10 176.14 2gtj h PRO 61 N 6.10 0.20 0.00 3.55 0.11 -1.90 -3.36 132.00 136.70 2gtj h PRO 61 Ca -0.34 -0.10 -0.35 0.00 0.11 0.00 0.00 66.00 65.32 2gtj h PRO 61 Cb 1.17 0.00 -0.05 0.00 0.11 0.00 0.00 31.00 32.23 2gtj h PRO 61 CO 0.48 0.61 -2.14 -1.91 -0.21 0.00 0.00 178.00 174.84 2gtj n GLU 62 N -4.00 0.53 0.00 1.05 0.00 -1.26 -5.01 120.64 111.95 2gtj n GLU 62 Ca -0.02 0.23 0.00 0.00 0.00 0.00 0.00 57.16 57.37 2gtj n GLU 62 Cb 0.50 -1.39 0.00 0.00 0.00 0.00 0.00 31.44 30.55 2gtj n GLU 62 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 2gtj n GLY 63 N 1.45 0.07 3.88 8.31 0.00 -1.26 -5.13 105.19 112.52 2gtj n GLY 63 Ca -0.43 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.29 2gtj n GLY 63 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2gtj s LYS 64 N 0.00 3.21 0.56 1.61 -2.85 -1.26 -4.78 119.74 116.22 2gtj s LYS 64 Ca 0.00 0.54 0.08 0.00 -1.00 0.00 0.00 55.97 55.59 2gtj s LYS 64 Cb 0.00 -2.08 0.07 0.00 -2.06 0.00 0.00 37.83 33.76 2gtj s LYS 64 CO 0.00 -0.78 0.77 -1.58 0.10 0.00 0.00 175.35 173.86 2gtj s TRP 65 N -3.23 1.71 -0.26 1.78 0.51 0.67 -4.83 118.94 115.28 2gtj s TRP 65 Ca 0.56 -0.62 0.00 0.00 -2.12 0.00 0.00 56.10 53.93 2gtj s TRP 65 Cb -0.11 -2.31 0.05 0.00 -0.81 0.00 0.00 33.47 30.28 2gtj s TRP 65 CO 0.52 -1.06 -0.08 -1.17 -0.51 0.00 0.00 176.95 174.65 2gtj s LEU 66 N -4.65 3.39 0.23 2.99 2.96 0.70 -0.31 118.68 123.99 2gtj s LEU 66 Ca 0.61 -1.17 0.10 0.00 -0.22 0.00 0.00 54.13 53.45 2gtj s LEU 66 Cb -0.07 -1.61 -0.04 0.00 0.50 0.00 0.00 46.19 44.97 2gtj s LEU 66 CO 0.38 -0.18 -0.12 -0.83 -1.32 0.00 0.00 176.35 174.29 2gtj s GLY 67 N 1.21 1.74 0.08 7.98 0.00 -1.09 -1.44 107.32 115.80 2gtj s GLY 67 Ca -0.05 -1.64 0.02 0.00 0.00 0.00 0.00 44.72 43.05 2gtj s GLY 67 CO -0.05 -1.69 -0.07 -1.60 0.00 0.00 0.00 173.10 169.70 2gtj s ARG 68 N -3.18 0.74 0.19 2.90 3.52 0.54 -1.63 118.95 122.03 2gtj s ARG 68 Ca 0.27 -1.16 0.08 0.00 -0.13 0.00 0.00 55.73 54.79 2gtj s ARG 68 Cb -0.07 -0.24 -0.04 0.00 -1.56 0.00 0.00 34.95 33.04 2gtj s ARG 68 CO 0.15 0.00 -0.02 0.99 -0.81 0.00 0.00 175.30 175.62 2gtj s THR 69 N -2.93 3.57 -0.91 4.11 2.01 -1.06 -0.72 115.64 119.70 2gtj s THR 69 Ca 0.05 -1.57 -0.18 0.00 0.31 0.00 0.00 61.69 60.30 2gtj s THR 69 Cb 0.01 -2.81 -0.11 0.00 0.01 0.00 0.00 72.50 69.59 2gtj s THR 69 CO -0.03 -0.17 2.02 0.00 -0.69 0.00 0.00 174.62 175.75 2gtj n ALA 70 N -0.25 3.93 0.00 7.40 0.00 -1.26 -0.87 120.51 129.46 2gtj n ALA 70 Ca -0.09 -3.21 0.00 0.00 0.00 0.00 0.00 53.44 50.14 2gtj n ALA 70 Cb 0.56 -3.52 0.00 0.00 0.00 0.00 0.00 19.45 16.49 2gtj n ALA 70 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 2gtj n ARG 71 N 6.39 0.00 0.00 0.00 1.85 -1.26 -5.08 116.66 118.56 2gtj n ARG 71 Ca 0.50 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 57.35 2gtj n ARG 71 Cb 0.36 0.00 0.00 0.00 -1.05 0.00 0.00 32.46 31.77 2gtj n ARG 71 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 2gtj n GLY 72 N -0.74 0.85 3.15 2.89 0.00 -0.05 -5.12 105.19 106.18 2gtj n GLY 72 Ca 0.00 -0.69 -0.08 0.00 0.00 0.00 0.00 46.02 45.25 2gtj n GLY 72 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2gtj s SER 73 N 0.00 -0.11 -0.58 1.61 0.01 -1.26 -4.93 113.70 108.43 2gtj s SER 73 Ca 0.00 0.75 0.01 0.00 1.31 0.00 0.00 55.95 58.02 2gtj s SER 73 Cb 0.00 1.28 0.15 0.00 0.21 0.00 0.00 66.02 67.66 2gtj s SER 73 CO 0.00 -0.25 0.36 -0.31 0.41 0.00 0.00 173.24 173.45 2gtj s TYR 74 N 2.59 3.30 -0.46 2.43 1.51 -1.25 -2.57 117.35 122.90 2gtj s TYR 74 Ca 0.03 -3.00 -0.13 0.00 -1.01 0.00 0.00 57.07 52.96 2gtj s TYR 74 Cb -0.13 -2.98 0.08 0.00 -0.11 0.00 0.00 41.96 38.83 2gtj s TYR 74 CO -0.14 -0.77 0.35 0.20 -1.11 0.00 0.00 175.55 174.08 2gtj s GLY 75 N 0.03 2.02 -0.75 0.71 0.00 -0.65 -4.83 107.32 103.85 2gtj s GLY 75 Ca 0.18 -2.20 -0.26 0.00 0.00 0.00 0.00 44.72 42.43 2gtj s GLY 75 CO -0.02 1.04 2.48 -1.72 0.00 0.00 0.00 173.10 174.88 2gtj n TYR 76 N 5.08 0.95 -2.55 1.90 4.01 -1.26 -2.67 117.16 122.62 2gtj n TYR 76 Ca -0.11 0.17 -0.41 0.00 -0.16 0.00 0.00 57.90 57.39 2gtj n TYR 76 Cb 0.43 -2.32 -0.04 0.00 -0.31 0.00 0.00 39.34 37.09 2gtj n TYR 76 CO 0.00 0.00 0.00 0.96 -0.46 0.00 0.00 176.86 177.36 2gtj s ILE 77 N 10.26 3.84 -0.41 -0.72 -4.36 0.58 -3.84 121.20 126.55 2gtj s ILE 77 Ca 1.13 1.68 -0.29 0.00 -0.26 0.00 0.00 60.65 62.92 2gtj s ILE 77 Cb -0.59 -4.07 0.02 0.00 1.25 0.00 0.00 42.46 39.07 2gtj s ILE 77 CO 0.34 0.34 1.16 -1.59 0.24 0.00 0.00 174.94 175.43 2gtj s LYS 78 N -0.76 3.83 0.38 0.37 -2.85 -1.26 -0.24 119.74 119.21 2gtj s LYS 78 Ca 0.47 0.82 0.30 0.00 -1.00 0.00 0.00 55.97 56.56 2gtj s LYS 78 Cb -0.29 -3.86 1.24 0.00 -2.06 0.00 0.00 37.83 32.85 2gtj s LYS 78 CO 0.36 -1.23 1.23 0.25 0.10 0.00 0.00 175.35 176.06 2gtj n THR 79 N 6.51 -0.14 0.26 3.79 -2.24 -1.26 -0.10 114.28 121.09 2gtj n THR 79 Ca 0.13 1.35 0.14 0.00 -2.27 0.00 0.00 64.05 63.39 2gtj n THR 79 Cb 0.48 -2.22 0.70 0.00 -2.10 0.00 0.00 70.33 67.20 2gtj n THR 79 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2gtj h THR 80 N 0.00 0.00 0.00 4.28 1.03 -1.98 -2.17 112.91 114.07 2gtj h THR 80 Ca 0.71 -0.09 0.00 0.00 -0.01 0.00 0.00 66.41 67.02 2gtj h THR 80 Cb 2.48 0.77 0.00 0.00 -1.07 0.00 0.00 68.15 70.33 2gtj h THR 80 CO -0.26 0.00 -0.41 0.00 -0.01 0.00 0.00 175.52 174.84 2gtj h ALA 81 N 2.06 0.76 -2.37 0.00 0.00 -0.89 -3.47 119.26 115.34 2gtj h ALA 81 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 54.91 54.61 2gtj h ALA 81 Cb 0.12 0.00 -0.15 0.00 0.00 0.00 0.00 17.79 17.76 2gtj h ALA 81 CO 0.00 0.00 -0.63 0.14 0.00 0.00 0.00 179.25 178.76 2gtj s VAL 82 N -3.20 0.45 -0.05 0.00 -7.23 -0.82 -1.25 120.40 108.30 2gtj s VAL 82 Ca 0.06 -1.99 0.00 0.00 -1.81 0.00 0.00 61.98 58.24 2gtj s VAL 82 Cb 0.10 -2.43 0.02 0.00 0.56 0.00 0.00 36.38 34.64 2gtj s VAL 82 CO 0.69 -0.16 -0.02 -1.61 -0.31 0.00 0.00 175.10 173.69 2gtj s GLU 83 N -4.03 0.67 0.62 4.82 2.02 -0.67 -4.86 118.70 117.27 2gtj s GLU 83 Ca 0.33 -0.00 -0.07 0.00 0.02 0.00 0.00 54.97 55.25 2gtj s GLU 83 Cb 0.07 -0.83 0.01 0.00 0.10 0.00 0.00 34.13 33.48 2gtj s GLU 83 CO 0.10 -0.17 0.95 0.96 0.02 0.00 0.00 175.26 177.12 2gtj s ILE 84 N 1.31 3.61 -0.43 -1.63 -4.36 -1.26 0.05 121.20 118.49 2gtj s ILE 84 Ca -0.05 0.12 -0.24 0.00 -0.26 0.00 0.00 60.65 60.22 2gtj s ILE 84 Cb -0.13 -3.46 0.02 0.00 1.25 0.00 0.00 42.46 40.14 2gtj s ILE 84 CO -0.02 -0.50 0.84 -0.62 0.24 0.00 0.00 174.94 174.87 2gtj s ASP 85 N -4.32 6.49 0.44 4.36 2.15 -0.59 -4.85 116.67 120.35 2gtj s ASP 85 Ca 0.55 0.12 0.24 0.00 0.43 0.00 0.00 52.55 53.89 2gtj s ASP 85 Cb -0.11 -2.41 0.60 0.00 -0.30 0.00 0.00 42.92 40.70 2gtj s ASP 85 CO 0.47 -0.91 1.70 1.88 -0.17 0.00 0.00 175.17 178.14 2gtj h TYR 86 N 8.85 0.00 0.00 -5.34 0.05 -1.94 -3.41 116.97 115.18 2gtj h TYR 86 Ca -0.24 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.54 2gtj h TYR 86 Cb 1.08 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.82 2gtj h TYR 86 CO 0.82 0.10 0.00 -3.47 -1.05 0.00 0.00 178.16 174.56 2gtj n ASP 87 N -3.15 0.00 -3.47 3.88 2.03 -1.26 -4.89 116.55 109.69 2gtj n ASP 87 Ca 0.03 0.00 -0.35 0.00 0.52 0.00 0.00 54.79 54.99 2gtj n ASP 87 Cb 0.50 0.00 0.03 0.00 -0.72 0.00 0.00 41.12 40.93 2gtj n ASP 87 CO 0.00 0.00 0.00 -1.20 -1.92 0.00 0.00 177.20 174.08 2gtj n SER 88 N 5.40 -5.71 -4.56 1.67 7.64 -1.26 -4.84 113.62 111.96 2gtj n SER 88 Ca 0.00 -0.16 -0.42 0.00 1.01 0.00 0.00 58.87 59.29 2gtj n SER 88 Cb 0.00 -2.06 -0.03 0.00 -1.01 0.00 0.00 64.21 61.11 2gtj n SER 88 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 2gtj s LEU 89 N -2.71 3.55 0.00 -3.43 1.43 -1.26 -4.80 118.68 111.45 2gtj s LEU 89 Ca 0.33 -0.08 0.27 0.00 -1.03 0.00 0.00 54.13 53.63 2gtj s LEU 89 Cb -0.04 -3.00 1.25 0.00 0.03 0.00 0.00 46.19 44.43 2gtj s LEU 89 CO 0.87 -1.49 1.90 2.29 0.23 0.00 0.00 176.35 180.15 2gtj n LYS 90 N 8.38 0.13 -0.06 1.70 2.85 -1.26 -2.47 118.16 127.43 2gtj n LYS 90 Ca 0.06 0.03 0.07 0.00 -1.05 0.00 0.00 58.31 57.42 2gtj n LYS 90 Cb 0.49 -1.50 0.43 0.00 -0.65 0.00 0.00 35.03 33.79 2gtj n LYS 90 CO 0.00 0.00 0.00 1.25 -0.05 0.00 0.00 177.40 178.60 2gtj h LEU 91 N 0.00 0.49 -8.94 -5.58 6.46 -2.00 -3.36 115.31 102.37 2gtj h LEU 91 Ca 0.00 -0.00 -0.57 0.00 -0.12 0.00 0.00 57.88 57.19 2gtj h LEU 91 Cb 0.40 -0.11 -0.05 0.00 -0.73 0.00 0.00 40.66 40.17 2gtj h LEU 91 CO 0.00 0.33 1.01 -0.54 -0.62 0.00 0.00 178.44 178.62 2gtj s LYS 92 N -5.51 3.84 0.33 1.25 1.02 -1.03 -4.99 119.74 114.65 2gtj s LYS 92 Ca -0.08 1.25 0.09 0.00 0.02 0.00 0.00 55.97 57.25 2gtj s LYS 92 Cb 0.18 -3.92 -0.05 0.00 -0.52 0.00 0.00 37.83 33.52 2gtj s LYS 92 CO 0.74 -1.22 -0.01 0.21 -0.92 0.00 0.00 175.35 174.16 2gtj s LYS 93 N 4.36 2.07 -0.01 1.68 2.47 -1.26 -5.00 119.74 124.05 2gtj s LYS 93 Ca 0.59 -1.71 -0.03 0.00 -1.56 0.00 0.00 55.97 53.26 2gtj s LYS 93 Cb -0.17 -1.94 -0.01 0.00 -1.46 0.00 0.00 37.83 34.25 2gtj s LYS 93 CO 0.25 0.18 -0.06 -0.25 0.16 0.00 0.00 175.35 175.63 2gtj n ASP 94 N -0.92 0.58 0.02 1.43 9.92 -1.26 -4.98 116.55 121.34 2gtj n ASP 94 Ca -0.04 0.09 -0.02 0.00 -0.53 0.00 0.00 54.79 54.29 2gtj n ASP 94 Cb 0.62 -0.34 -0.01 0.00 -0.64 0.00 0.00 41.12 40.75 2gtj n ASP 94 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 2gtj n LEU 95 N -3.06 0.84 0.00 0.64 7.99 -1.26 -5.32 117.00 116.83 2gtj n LEU 95 Ca -0.02 0.11 0.00 0.00 -0.01 0.00 0.00 56.01 56.09 2gtj n LEU 95 Cb 0.09 -0.27 0.00 0.00 -0.11 0.00 0.00 43.42 43.13 2gtj n LEU 95 CO 0.04 -0.44 0.00 1.21 -1.51 0.00 0.00 177.39 176.68