#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1b3s s LYS 3 N 0.00 0.82 -0.35 1.64 2.20 -1.26 -4.68 119.74 118.11 1b3s s LYS 3 Ca 0.00 0.62 -0.08 0.00 -0.36 0.00 0.00 55.97 56.16 1b3s s LYS 3 Cb 0.00 0.39 0.03 0.00 -1.51 0.00 0.00 37.83 36.75 1b3s s LYS 3 CO 0.00 -0.16 0.13 0.00 -0.36 0.00 0.00 175.35 174.96 1b3s s ALA 4 N -0.22 3.11 -0.46 3.13 0.00 -0.79 -5.01 121.76 121.52 1b3s s ALA 4 Ca -0.04 -1.72 -0.17 0.00 0.00 0.00 0.00 51.96 50.03 1b3s s ALA 4 Cb -0.03 -2.35 0.05 0.00 0.00 0.00 0.00 23.12 20.78 1b3s s ALA 4 CO 0.04 -1.33 0.46 0.08 0.00 0.00 0.00 175.76 175.00 1b3s s VAL 5 N 1.45 5.10 -0.78 0.00 1.01 -1.26 -0.73 120.40 125.18 1b3s s VAL 5 Ca -0.01 -0.65 -0.20 0.00 0.00 0.00 0.00 61.98 61.12 1b3s s VAL 5 Cb -0.19 -4.12 0.10 0.00 0.00 0.00 0.00 36.38 32.17 1b3s s VAL 5 CO 0.04 -0.56 1.02 -0.63 0.00 0.00 0.00 175.10 174.97 1b3s s ILE 6 N 2.05 4.56 -0.92 2.22 -1.09 -0.11 -4.97 121.20 122.95 1b3s s ILE 6 Ca 0.09 -0.99 -0.24 0.00 -2.23 0.00 0.00 60.65 57.28 1b3s s ILE 6 Cb -0.20 -4.71 -0.02 0.00 -1.58 0.00 0.00 42.46 35.95 1b3s s ILE 6 CO 0.11 -1.45 1.81 0.21 -1.23 0.00 0.00 174.94 174.39 1b3s s ASN 7 N 3.67 5.49 0.63 3.58 3.84 -1.26 -2.37 114.94 128.51 1b3s s ASN 7 Ca 0.26 -0.82 0.40 0.00 0.21 0.00 0.00 52.86 52.91 1b3s s ASN 7 Cb -0.12 -2.56 2.12 0.00 -0.55 0.00 0.00 41.25 40.14 1b3s s ASN 7 CO 0.01 -2.42 2.27 1.23 -2.79 0.00 0.00 177.10 175.40 1b3s h GLY 8 N 16.51 0.00 1.91 1.21 0.00 -1.46 -2.39 103.07 118.84 1b3s h GLY 8 Ca 0.10 0.00 -0.14 0.00 0.00 0.00 0.00 47.33 47.30 1b3s h GLY 8 CO 1.26 0.00 -0.61 1.05 0.00 0.00 0.00 176.54 178.24 1b3s h GLU 9 N 0.00 0.10 -0.00 4.80 4.11 -1.73 -3.21 114.58 118.65 1b3s h GLU 9 Ca -0.00 -0.07 0.00 0.00 0.07 0.00 0.00 59.36 59.36 1b3s h GLU 9 Cb 0.12 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.38 1b3s h GLU 9 CO 0.00 0.68 -0.30 1.04 0.07 0.00 0.00 179.01 180.50 1b3s n GLN 10 N -3.83 0.11 -2.12 1.06 1.13 -0.91 -4.90 117.38 107.93 1b3s n GLN 10 Ca -0.02 -0.05 -0.42 0.00 -1.94 0.00 0.00 57.00 54.57 1b3s n GLN 10 Cb 0.61 -1.50 -0.03 0.00 0.11 0.00 0.00 30.24 29.44 1b3s n GLN 10 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1b3s s ILE 11 N -2.92 3.50 -0.72 5.09 1.01 -1.21 -4.90 121.20 121.05 1b3s s ILE 11 Ca 0.14 0.89 0.22 0.00 0.00 0.00 0.00 60.65 61.91 1b3s s ILE 11 Cb 0.18 -3.57 -0.17 0.00 0.01 0.00 0.00 42.46 38.91 1b3s s ILE 11 CO 0.62 -0.01 0.95 0.54 0.00 0.00 0.00 174.94 177.04 1b3s n ARG 12 N 5.56 0.20 -3.61 2.79 1.74 -1.26 -5.03 116.66 117.05 1b3s n ARG 12 Ca 0.14 -0.03 0.00 0.00 -0.77 0.00 0.00 57.85 57.20 1b3s n ARG 12 Cb 0.43 -1.54 -0.01 0.00 -1.02 0.00 0.00 32.46 30.32 1b3s n ARG 12 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 1b3s s SER 13 N -3.55 -0.07 0.09 0.55 1.04 -1.26 -4.98 113.70 105.52 1b3s s SER 13 Ca 0.05 -0.08 -0.22 0.00 0.48 0.00 0.00 55.95 56.18 1b3s s SER 13 Cb 0.15 0.13 -0.13 0.00 0.10 0.00 0.00 66.02 66.27 1b3s s SER 13 CO 0.83 -0.23 1.72 -0.29 0.98 0.00 0.00 173.24 176.25 1b3s h ILE 14 N 2.00 1.04 -0.52 -1.02 6.09 -1.96 -0.40 117.51 122.74 1b3s h ILE 14 Ca -0.24 -0.11 0.09 0.00 -1.37 0.00 0.00 64.86 63.24 1b3s h ILE 14 Cb 1.19 1.00 -0.08 0.00 0.47 0.00 0.00 36.82 39.40 1b3s h ILE 14 CO 0.27 0.04 0.06 0.28 -3.07 0.00 0.00 178.15 175.73 1b3s h SER 15 N 0.06 -0.09 -0.98 2.19 0.02 -1.96 0.27 113.55 113.06 1b3s h SER 15 Ca 0.02 0.11 0.18 0.00 -0.84 0.00 0.00 61.79 61.26 1b3s h SER 15 Cb 0.03 0.16 -0.09 0.00 0.14 0.00 0.00 62.40 62.64 1b3s h SER 15 CO -0.00 -0.02 0.61 -0.78 -1.14 0.00 0.00 176.83 175.50 1b3s h ASP 16 N 0.19 0.73 0.04 3.07 1.82 -1.81 -0.63 116.42 119.83 1b3s h ASP 16 Ca 0.26 0.07 -0.00 0.00 -0.39 0.00 0.00 57.03 56.97 1b3s h ASP 16 Cb 0.38 -0.06 0.00 0.00 0.68 0.00 0.00 39.33 40.33 1b3s h ASP 16 CO -0.38 0.30 -0.02 0.25 -1.61 0.00 0.00 179.24 177.78 1b3s h LEU 17 N 0.73 -0.05 -0.55 2.28 6.46 0.12 -2.21 115.31 122.10 1b3s h LEU 17 Ca 0.54 -0.14 0.01 0.00 -0.12 0.00 0.00 57.88 58.16 1b3s h LEU 17 Cb 0.87 0.01 -0.03 0.00 -0.73 0.00 0.00 40.66 40.78 1b3s h LEU 17 CO -0.31 0.11 0.37 0.45 -0.62 0.00 0.00 178.44 178.44 1b3s h HIS 18 N -0.20 0.69 -0.60 1.25 3.86 -0.68 -0.55 115.15 118.92 1b3s h HIS 18 Ca -0.01 0.02 0.09 0.00 -1.16 0.00 0.00 60.37 59.31 1b3s h HIS 18 Cb 0.18 -0.23 -0.07 0.00 1.06 0.00 0.00 27.41 28.35 1b3s h HIS 18 CO -0.02 0.44 0.22 1.96 0.86 0.00 0.00 177.93 181.39 1b3s h GLN 19 N 0.75 0.39 -0.39 2.45 1.08 -1.12 0.34 115.11 118.62 1b3s h GLN 19 Ca 0.20 -0.02 -0.02 0.00 -1.45 0.00 0.00 58.65 57.36 1b3s h GLN 19 Cb -0.08 -0.09 -0.02 0.00 -0.05 0.00 0.00 27.48 27.24 1b3s h GLN 19 CO -0.05 0.26 0.15 1.15 -0.95 0.00 0.00 178.83 179.40 1b3s h THR 20 N 0.41 1.20 -0.31 -0.54 2.02 -0.73 -2.19 112.91 112.75 1b3s h THR 20 Ca 0.30 -0.61 0.04 0.00 0.77 0.00 0.00 66.41 66.91 1b3s h THR 20 Cb 0.37 0.87 -0.03 0.00 -1.74 0.00 0.00 68.15 67.62 1b3s h THR 20 CO -0.30 0.22 0.10 -0.07 0.37 0.00 0.00 175.52 175.84 1b3s h LEU 21 N 0.48 0.10 -0.55 2.58 3.38 -0.12 0.17 115.31 121.36 1b3s h LEU 21 Ca 0.13 0.04 0.09 0.00 0.09 0.00 0.00 57.88 58.22 1b3s h LEU 21 Cb 0.20 0.03 -0.07 0.00 0.09 0.00 0.00 40.66 40.90 1b3s h LEU 21 CO -0.01 0.10 0.16 0.50 0.09 0.00 0.00 178.44 179.28 1b3s h LYS 22 N 0.24 0.31 0.15 1.13 3.64 -0.14 0.18 116.57 122.07 1b3s h LYS 22 Ca 0.14 -0.02 -0.31 0.00 -1.27 0.00 0.00 60.65 59.20 1b3s h LYS 22 Cb 0.12 -0.07 0.03 0.00 -0.41 0.00 0.00 32.23 31.90 1b3s h LYS 22 CO -0.15 0.20 -1.30 0.87 -2.27 0.00 0.00 179.45 176.81 1b3s h LYS 23 N 0.32 0.58 -0.25 1.90 1.79 -1.16 -1.38 116.57 118.36 1b3s h LYS 23 Ca 0.28 -0.82 -0.08 0.00 -2.18 0.00 0.00 60.65 57.84 1b3s h LYS 23 Cb 0.35 0.28 -0.01 0.00 -1.58 0.00 0.00 32.23 31.27 1b3s h LYS 23 CO -0.31 1.38 -0.19 0.93 -1.08 0.00 0.00 179.45 180.18 1b3s h GLU 24 N 0.23 0.45 -0.16 3.15 4.39 -0.35 -3.21 114.58 119.08 1b3s h GLU 24 Ca -0.20 -0.14 0.00 0.00 0.34 0.00 0.00 59.36 59.36 1b3s h GLU 24 Cb 1.98 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 30.59 1b3s h GLU 24 CO 0.24 0.62 0.00 1.28 -1.16 0.00 0.00 179.01 180.00 1b3s n LEU 25 N -4.17 2.75 -3.37 1.33 4.77 0.60 -4.87 117.00 114.04 1b3s n LEU 25 Ca 0.00 -1.25 -0.20 0.00 -0.03 0.00 0.00 56.01 54.53 1b3s n LEU 25 Cb 0.36 -0.09 0.08 0.00 -2.33 0.00 0.00 43.42 41.43 1b3s n LEU 25 CO 0.41 0.55 0.17 0.00 -1.33 0.00 0.00 177.39 177.19 1b3s n ALA 26 N 1.05 -1.56 -1.28 -1.18 0.00 -0.98 -4.82 120.51 111.73 1b3s n ALA 26 Ca 0.13 0.17 -0.31 0.00 0.00 0.00 0.00 53.44 53.43 1b3s n ALA 26 Cb 0.47 -3.86 0.09 0.00 0.00 0.00 0.00 19.45 16.15 1b3s n ALA 26 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1b3s s LEU 27 N -6.58 3.09 0.63 0.00 1.43 -0.55 -4.94 118.68 111.75 1b3s s LEU 27 Ca 0.29 1.87 -0.18 0.00 -1.03 0.00 0.00 54.13 55.09 1b3s s LEU 27 Cb -0.13 -4.53 -0.04 0.00 0.03 0.00 0.00 46.19 41.52 1b3s s LEU 27 CO 0.69 -2.02 0.90 -2.65 0.23 0.00 0.00 176.35 173.50 1b3s n PRO 28 N -3.36 0.75 -0.15 1.29 -0.02 -1.26 -4.86 135.00 127.39 1b3s n PRO 28 Ca 0.09 0.30 0.09 0.00 -2.02 0.00 0.00 63.50 61.96 1b3s n PRO 28 Cb 0.53 -2.12 0.41 0.00 -0.02 0.00 0.00 33.50 32.30 1b3s n PRO 28 CO 0.00 0.00 0.00 1.05 1.98 0.00 0.00 175.50 178.53 1b3s h GLU 29 N 0.28 0.61 -0.34 -0.52 -0.00 -1.98 0.54 114.58 113.17 1b3s h GLU 29 Ca -0.48 -0.04 0.00 0.00 -0.00 0.00 0.00 59.36 58.84 1b3s h GLU 29 Cb 1.36 -0.14 0.00 0.00 -0.00 0.00 0.00 28.75 29.98 1b3s h GLU 29 CO 0.49 0.40 0.00 1.97 -0.00 0.00 0.00 179.01 181.88 1b3s n PHE 30 N -4.48 0.25 -1.52 2.06 1.16 -1.26 -4.97 117.46 108.70 1b3s n PHE 30 Ca 0.11 -0.11 -0.55 0.00 -1.87 0.00 0.00 57.45 55.03 1b3s n PHE 30 Cb 0.29 -0.05 -0.07 0.00 -1.61 0.00 0.00 39.48 38.04 1b3s n PHE 30 CO 0.00 0.00 0.00 0.98 -1.87 0.00 0.00 176.76 175.87 1b3s n TYR 31 N -0.03 0.78 0.82 2.97 9.36 0.18 -4.84 117.16 126.40 1b3s n TYR 31 Ca 0.05 0.92 0.10 0.00 3.32 0.00 0.00 57.90 62.29 1b3s n TYR 31 Cb 0.20 -2.15 0.48 0.00 -0.63 0.00 0.00 39.34 37.25 1b3s n TYR 31 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 1b3s n GLY 32 N 1.83 -1.16 3.89 2.98 0.00 -1.26 -4.94 105.19 106.52 1b3s n GLY 32 Ca 0.19 -0.08 -0.38 0.00 0.00 0.00 0.00 46.02 45.74 1b3s n GLY 32 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1b3s n GLU 33 N -1.43 -0.85 -3.73 1.61 1.02 -1.26 -4.94 120.64 111.05 1b3s n GLU 33 Ca 0.07 0.27 -0.04 0.00 -0.02 0.00 0.00 57.16 57.43 1b3s n GLU 33 Cb 0.23 -3.40 -0.01 0.00 -0.02 0.00 0.00 31.44 28.23 1b3s n GLU 33 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1b3s s ASN 34 N -3.55 -0.21 0.32 1.62 2.20 -1.26 -5.00 114.94 109.06 1b3s s ASN 34 Ca 0.46 -0.37 0.05 0.00 -0.94 0.00 0.00 52.86 52.05 1b3s s ASN 34 Cb -0.21 0.50 0.56 0.00 -2.00 0.00 0.00 41.25 40.10 1b3s s ASN 34 CO 0.92 -0.91 1.82 -0.07 -2.94 0.00 0.00 177.10 175.92 1b3s h LEU 35 N 2.00 0.43 -0.35 3.54 3.38 -1.99 -0.71 115.31 121.61 1b3s h LEU 35 Ca -0.24 -0.11 -0.12 0.00 0.09 0.00 0.00 57.88 57.50 1b3s h LEU 35 Cb 1.23 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.86 1b3s h LEU 35 CO 0.26 0.59 -0.25 0.44 0.09 0.00 0.00 178.44 179.57 1b3s h ASP 36 N 0.41 0.83 -0.54 -0.43 3.32 -1.98 -0.97 116.42 117.06 1b3s h ASP 36 Ca 0.08 -0.44 -0.11 0.00 0.02 0.00 0.00 57.03 56.58 1b3s h ASP 36 Cb 0.48 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.78 1b3s h ASP 36 CO 0.03 1.09 -0.09 0.00 -1.72 0.00 0.00 179.24 178.55 1b3s h ALA 37 N 0.77 0.74 -0.35 3.45 0.00 -1.89 -1.47 119.26 120.51 1b3s h ALA 37 Ca 0.07 -0.34 -0.01 0.00 0.00 0.00 0.00 54.91 54.62 1b3s h ALA 37 Cb 0.82 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.40 1b3s h ALA 37 CO 0.07 0.65 0.16 1.25 0.00 0.00 0.00 179.25 181.38 1b3s h LEU 38 N 0.90 0.46 0.15 0.00 5.85 -0.95 0.50 115.31 122.23 1b3s h LEU 38 Ca 0.14 -0.14 0.01 0.00 0.84 0.00 0.00 57.88 58.74 1b3s h LEU 38 Cb 0.66 -0.12 -0.02 0.00 0.37 0.00 0.00 40.66 41.55 1b3s h LEU 38 CO 0.05 0.47 -0.20 -0.25 -0.34 0.00 0.00 178.44 178.17 1b3s h TRP 39 N 0.43 -0.52 -0.74 1.25 2.91 -1.10 0.11 115.95 118.29 1b3s h TRP 39 Ca 0.12 0.01 0.12 0.00 1.13 0.00 0.00 58.89 60.26 1b3s h TRP 39 Cb 0.13 0.21 -0.08 0.00 -0.51 0.00 0.00 29.16 28.91 1b3s h TRP 39 CO -0.01 -0.29 0.33 0.22 -1.03 0.00 0.00 178.44 177.66 1b3s h ASP 40 N -0.40 0.38 0.20 2.65 3.58 -1.09 0.16 116.42 121.90 1b3s h ASP 40 Ca 0.01 0.08 -0.14 0.00 0.42 0.00 0.00 57.03 57.41 1b3s h ASP 40 Cb 0.40 0.03 -0.01 0.00 1.72 0.00 0.00 39.33 41.47 1b3s h ASP 40 CO -0.08 0.19 -0.53 0.00 -2.88 0.00 0.00 179.24 175.94 1b3s h LEU 42 N 0.28 0.90 -0.22 0.00 3.38 0.63 -0.55 115.31 119.74 1b3s h LEU 42 Ca 0.01 -0.49 0.00 0.00 0.09 0.00 0.00 57.88 57.49 1b3s h LEU 42 Cb 1.03 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 41.52 1b3s h LEU 42 CO 0.09 1.27 -0.61 0.35 0.09 0.00 0.00 178.44 179.63 1b3s n THR 43 N -3.99 0.00 -2.33 0.22 -2.24 0.42 -4.57 114.28 101.78 1b3s n THR 43 Ca -0.04 -0.06 0.01 0.00 -2.27 0.00 0.00 64.05 61.69 1b3s n THR 43 Cb 0.63 0.65 -0.00 0.00 -2.10 0.00 0.00 70.33 69.51 1b3s n THR 43 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1b3s n GLY 44 N 1.46 0.84 2.04 3.38 0.00 0.12 -5.00 105.19 108.04 1b3s n GLY 44 Ca 0.07 -0.56 0.00 0.00 0.00 0.00 0.00 46.02 45.53 1b3s n GLY 44 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 173.32 175.19 1b3s n TRP 45 N 0.33 -2.57 -1.58 1.61 -0.00 -0.81 -4.86 117.44 109.56 1b3s n TRP 45 Ca -0.02 0.30 -0.35 0.00 -0.00 0.00 0.00 57.50 57.44 1b3s n TRP 45 Cb 0.99 1.13 0.08 0.00 -0.00 0.00 0.00 31.31 33.51 1b3s n TRP 45 CO 0.00 0.00 0.00 0.14 -0.00 0.00 0.00 177.69 177.83 1b3s s VAL 46 N -2.00 2.23 0.40 5.87 -7.23 -0.28 -5.01 120.40 114.38 1b3s s VAL 46 Ca 0.00 0.12 -0.24 0.00 -1.81 0.00 0.00 61.98 60.06 1b3s s VAL 46 Cb 0.00 -2.84 -0.09 0.00 0.56 0.00 0.00 36.38 34.00 1b3s s VAL 46 CO 0.00 -0.05 1.01 -0.70 -0.31 0.00 0.00 175.10 175.06 1b3s s GLU 47 N -3.68 4.22 0.10 4.82 2.12 -1.26 -5.01 118.70 120.00 1b3s s GLU 47 Ca 0.77 1.41 0.07 0.00 0.36 0.00 0.00 54.97 57.58 1b3s s GLU 47 Cb -0.32 -2.50 -0.03 0.00 0.26 0.00 0.00 34.13 31.54 1b3s s GLU 47 CO 0.42 -0.07 -0.18 0.71 -0.54 0.00 0.00 175.26 175.60 1b3s s TYR 48 N -1.76 1.58 0.65 5.30 2.02 -1.26 -4.11 117.35 119.78 1b3s s TYR 48 Ca 0.58 -0.44 -0.13 0.00 -0.37 0.00 0.00 57.07 56.71 1b3s s TYR 48 Cb -0.19 -0.87 -0.01 0.00 -0.40 0.00 0.00 41.96 40.50 1b3s s TYR 48 CO 0.24 0.16 1.06 -1.25 -1.57 0.00 0.00 175.55 174.19 1b3s s PRO 49 N -1.94 3.09 -0.11 -1.71 0.04 -1.26 -5.10 135.00 128.01 1b3s s PRO 49 Ca 0.04 1.06 0.03 0.00 0.04 0.00 0.00 61.00 62.17 1b3s s PRO 49 Cb -0.09 -2.01 0.01 0.00 0.04 0.00 0.00 34.50 32.45 1b3s s PRO 49 CO 0.04 -0.98 -0.20 -1.17 0.04 0.00 0.00 177.00 174.73 1b3s s LEU 50 N -5.12 1.94 -0.29 -3.56 2.96 -0.16 -5.04 118.68 109.41 1b3s s LEU 50 Ca 0.60 -0.50 -0.07 0.00 -0.22 0.00 0.00 54.13 53.94 1b3s s LEU 50 Cb -0.15 -1.26 0.01 0.00 0.50 0.00 0.00 46.19 45.29 1b3s s LEU 50 CO 0.47 0.08 0.08 -0.69 -1.32 0.00 0.00 176.35 174.98 1b3s s VAL 51 N 0.68 3.99 -0.24 1.68 1.01 -1.26 -0.91 120.40 125.35 1b3s s VAL 51 Ca -0.12 -0.67 -0.06 0.00 0.00 0.00 0.00 61.98 61.13 1b3s s VAL 51 Cb -0.16 -3.06 -0.02 0.00 0.00 0.00 0.00 36.38 33.14 1b3s s VAL 51 CO 0.03 0.08 0.03 -0.22 0.00 0.00 0.00 175.10 175.02 1b3s s LEU 52 N 1.51 3.26 -0.41 3.92 2.96 0.14 -1.88 118.68 128.18 1b3s s LEU 52 Ca 0.03 -0.31 -0.12 0.00 -0.22 0.00 0.00 54.13 53.51 1b3s s LEU 52 Cb -0.17 -1.85 0.05 0.00 0.50 0.00 0.00 46.19 44.72 1b3s s LEU 52 CO 0.03 -0.04 0.26 -0.70 -1.32 0.00 0.00 176.35 174.58 1b3s s GLU 53 N 1.56 2.81 -1.10 1.98 2.12 0.09 -0.93 118.70 125.21 1b3s s GLU 53 Ca 0.06 -1.22 -0.14 0.00 0.36 0.00 0.00 54.97 54.03 1b3s s GLU 53 Cb -0.15 -3.84 0.19 0.00 0.26 0.00 0.00 34.13 30.59 1b3s s GLU 53 CO 0.01 -0.83 1.26 -0.46 -0.54 0.00 0.00 175.26 174.70 1b3s s TRP 54 N 1.55 3.59 0.21 5.30 -0.11 0.21 -0.93 118.94 128.75 1b3s s TRP 54 Ca 0.03 -2.08 -0.30 0.00 1.22 0.00 0.00 56.10 54.97 1b3s s TRP 54 Cb -0.21 -4.18 -0.08 0.00 -1.50 0.00 0.00 33.47 27.49 1b3s s TRP 54 CO 0.06 -1.30 0.94 0.50 -4.62 0.00 0.00 176.95 172.53 1b3s s ARG 55 N 1.17 4.82 -1.36 5.86 3.52 -1.00 -2.47 118.95 129.48 1b3s s ARG 55 Ca 0.37 1.47 -0.08 0.00 -0.13 0.00 0.00 55.73 57.36 1b3s s ARG 55 Cb -0.05 -3.30 0.00 0.00 -1.56 0.00 0.00 34.95 30.04 1b3s s ARG 55 CO -0.04 0.45 0.44 1.04 -0.81 0.00 0.00 175.30 176.38 1b3s n GLN 56 N 1.80 -2.16 -3.55 5.12 1.13 -0.93 -1.38 117.38 117.40 1b3s n GLN 56 Ca -0.01 0.32 0.00 0.00 -1.94 0.00 0.00 57.00 55.37 1b3s n GLN 56 Cb 0.48 -4.06 0.00 0.00 0.11 0.00 0.00 30.24 26.77 1b3s n GLN 56 CO 0.00 0.00 0.00 1.19 -1.44 0.00 0.00 177.06 176.81 1b3s n PHE 57 N -4.47 0.00 0.00 1.08 3.72 -1.25 -3.89 117.46 112.65 1b3s n PHE 57 Ca -0.25 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.15 1b3s n PHE 57 Cb 0.66 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 39.20 1b3s n PHE 57 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1b3s n GLY 67 N 0.00 0.00 0.07 1.37 0.00 -1.26 -4.66 105.19 100.71 1b3s n GLY 67 Ca 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 45.95 1b3s n GLY 67 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1b3s h ALA 68 N 0.00 0.45 -0.50 4.61 0.00 -2.01 -3.29 119.26 118.53 1b3s h ALA 68 Ca 0.00 -1.03 -0.13 0.00 0.00 0.00 0.00 54.91 53.75 1b3s h ALA 68 Cb 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1b3s h ALA 68 CO 0.00 1.32 -0.20 1.49 0.00 0.00 0.00 179.25 181.86 1b3s h GLU 69 N 0.00 1.02 -0.84 0.00 4.57 -2.03 -1.02 114.58 116.28 1b3s h GLU 69 Ca -0.07 -0.42 0.05 0.00 -1.18 0.00 0.00 59.36 57.73 1b3s h GLU 69 Cb 1.82 -0.04 -0.06 0.00 -0.16 0.00 0.00 28.75 30.32 1b3s h GLU 69 CO 0.12 1.11 0.53 0.77 -1.18 0.00 0.00 179.01 180.35 1b3s h SER 70 N 0.88 0.85 -0.32 1.04 0.02 -2.00 0.15 113.55 114.17 1b3s h SER 70 Ca 0.12 0.01 -0.07 0.00 -0.84 0.00 0.00 61.79 61.00 1b3s h SER 70 Cb 0.78 -0.18 -0.01 0.00 0.14 0.00 0.00 62.40 63.13 1b3s h SER 70 CO 0.06 0.57 -0.07 0.58 -1.14 0.00 0.00 176.83 176.83 1b3s h VAL 71 N 1.00 1.28 -0.63 2.27 2.07 -1.57 -2.63 116.25 118.03 1b3s h VAL 71 Ca 0.35 -1.11 -0.01 0.00 0.82 0.00 0.00 66.70 66.75 1b3s h VAL 71 Cb 0.08 1.34 -0.03 0.00 -1.52 0.00 0.00 31.29 31.16 1b3s h VAL 71 CO -0.14 0.36 0.36 0.25 0.02 0.00 0.00 177.57 178.42 1b3s h LEU 72 N 0.40 0.78 -0.72 2.57 5.85 -0.44 -2.46 115.31 121.29 1b3s h LEU 72 Ca 0.08 -0.08 0.08 0.00 0.84 0.00 0.00 57.88 58.80 1b3s h LEU 72 Cb 0.56 -0.20 -0.07 0.00 0.37 0.00 0.00 40.66 41.33 1b3s h LEU 72 CO 0.03 0.63 0.38 -0.61 -0.34 0.00 0.00 178.44 178.54 1b3s h GLN 73 N 0.86 0.65 -0.84 1.25 4.15 -0.67 -1.39 115.11 119.12 1b3s h GLN 73 Ca 0.22 -0.04 0.04 0.00 0.77 0.00 0.00 58.65 59.64 1b3s h GLN 73 Cb 0.02 -0.15 -0.05 0.00 0.21 0.00 0.00 27.48 27.51 1b3s h GLN 73 CO -0.04 0.43 0.54 0.28 -1.93 0.00 0.00 178.83 178.11 1b3s h VAL 74 N 0.67 1.11 -0.60 2.39 2.07 -1.06 0.33 116.25 121.17 1b3s h VAL 74 Ca 0.34 -0.35 -0.05 0.00 0.82 0.00 0.00 66.70 67.46 1b3s h VAL 74 Cb 0.31 -0.01 -0.03 0.00 -1.52 0.00 0.00 31.29 30.04 1b3s h VAL 74 CO -0.24 0.19 0.18 -0.26 0.02 0.00 0.00 177.57 177.47 1b3s h PHE 75 N 1.03 0.93 -0.36 1.57 -1.00 -1.27 0.48 116.94 118.32 1b3s h PHE 75 Ca 0.34 -0.08 -0.12 0.00 2.81 0.00 0.00 57.97 60.92 1b3s h PHE 75 Cb 0.04 -0.28 -0.01 0.00 3.61 0.00 0.00 35.95 39.32 1b3s h PHE 75 CO -0.03 0.75 -0.26 0.00 -1.61 0.00 0.00 178.31 177.17 1b3s h ARG 76 N 0.88 0.81 -0.22 1.51 3.08 -0.03 -0.96 114.38 119.45 1b3s h ARG 76 Ca 0.20 -0.39 -0.01 0.00 0.07 0.00 0.00 59.98 59.85 1b3s h ARG 76 Cb 0.26 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.29 1b3s h ARG 76 CO -0.01 1.02 0.09 0.93 -1.07 0.00 0.00 179.97 180.93 1b3s h GLU 77 N 0.60 0.33 -0.63 0.04 5.08 -0.18 0.16 114.58 119.98 1b3s h GLU 77 Ca 0.07 -0.06 0.03 0.00 -1.00 0.00 0.00 59.36 58.40 1b3s h GLU 77 Cb 0.82 -0.05 -0.04 0.00 0.50 0.00 0.00 28.75 29.98 1b3s h GLU 77 CO 0.07 0.38 0.38 0.00 -1.00 0.00 0.00 179.01 178.84 1b3s h ALA 78 N 0.93 0.83 -0.71 3.43 0.00 -0.85 0.26 119.26 123.15 1b3s h ALA 78 Ca 0.07 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.94 1b3s h ALA 78 Cb 0.17 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 1b3s h ALA 78 CO -0.01 0.12 0.33 -0.22 0.00 0.00 0.00 179.25 179.47 1b3s h LYS 79 N 0.75 1.04 0.00 0.00 3.64 -0.98 -2.23 116.57 118.79 1b3s h LYS 79 Ca 0.26 -0.16 -0.01 0.00 -1.27 0.00 0.00 60.65 59.47 1b3s h LYS 79 Cb 0.05 -0.18 -0.00 0.00 -0.41 0.00 0.00 32.23 31.68 1b3s h LYS 79 CO -0.12 0.83 -0.05 0.00 -2.27 0.00 0.00 179.45 177.84 1b3s h ALA 80 N 1.16 1.03 0.00 5.00 0.00 0.53 -1.72 119.26 125.26 1b3s h ALA 80 Ca 0.24 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 1b3s h ALA 80 Cb 0.14 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 17.92 1b3s h ALA 80 CO -0.03 0.07 -0.06 1.49 0.00 0.00 0.00 179.25 180.72 1b3s h GLU 81 N 0.00 0.00 0.00 0.00 4.57 0.05 -3.48 114.58 115.72 1b3s h GLU 81 Ca -0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 1b3s h GLU 81 Cb 0.50 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.09 1b3s h GLU 81 CO 0.01 0.06 0.00 0.41 -1.18 0.00 0.00 179.01 178.31 1b3s n GLY 82 N 0.91 1.24 3.71 1.92 0.00 -0.65 -5.08 105.19 107.25 1b3s n GLY 82 Ca 0.03 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.71 1b3s n GLY 82 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1b3s n ASP 84 N -2.89 5.31 -4.29 0.00 2.03 -1.26 -4.57 116.55 110.87 1b3s n ASP 84 Ca 0.13 -3.04 -0.33 0.00 0.52 0.00 0.00 54.79 52.07 1b3s n ASP 84 Cb 0.50 -1.51 -0.15 0.00 -0.72 0.00 0.00 41.12 39.25 1b3s n ASP 84 CO 0.00 0.00 0.00 -0.63 -1.92 0.00 0.00 177.20 174.65 1b3s s ILE 85 N 0.65 2.87 -0.24 5.18 1.01 -1.26 -0.99 121.20 128.42 1b3s s ILE 85 Ca 0.40 -0.70 -0.06 0.00 0.00 0.00 0.00 60.65 60.29 1b3s s ILE 85 Cb -0.01 -2.23 -0.02 0.00 0.01 0.00 0.00 42.46 40.21 1b3s s ILE 85 CO -0.00 0.50 0.03 -0.89 0.00 0.00 0.00 174.94 174.58 1b3s s THR 86 N 0.85 4.01 -0.28 2.92 2.01 -0.08 -4.95 115.64 120.12 1b3s s THR 86 Ca -0.04 -0.28 -0.04 0.00 0.31 0.00 0.00 61.69 61.64 1b3s s THR 86 Cb -0.15 -2.86 0.02 0.00 0.01 0.00 0.00 72.50 69.52 1b3s s THR 86 CO -0.00 0.36 0.01 -0.63 -0.69 0.00 0.00 174.62 173.67 1b3s s ILE 87 N 1.57 3.34 -0.38 1.82 1.01 -1.26 0.23 121.20 127.54 1b3s s ILE 87 Ca 0.06 -0.98 -0.15 0.00 0.00 0.00 0.00 60.65 59.59 1b3s s ILE 87 Cb -0.15 -2.76 0.00 0.00 0.01 0.00 0.00 42.46 39.56 1b3s s ILE 87 CO 0.01 0.08 0.30 -0.63 0.00 0.00 0.00 174.94 174.71 1b3s s ILE 88 N 1.38 5.24 -0.79 2.92 1.01 -0.11 -4.99 121.20 125.85 1b3s s ILE 88 Ca -0.00 -0.36 -0.18 0.00 0.00 0.00 0.00 60.65 60.11 1b3s s ILE 88 Cb -0.18 -3.85 0.14 0.00 0.01 0.00 0.00 42.46 38.58 1b3s s ILE 88 CO -0.01 -0.18 0.93 -0.76 0.00 0.00 0.00 174.94 174.91 1b3s s LEU 89 N 1.80 5.44 0.00 2.97 1.43 -1.26 -0.62 118.68 128.43 1b3s s LEU 89 Ca 0.07 -1.92 0.17 0.00 -1.03 0.00 0.00 54.13 51.42 1b3s s LEU 89 Cb -0.18 -2.34 0.13 0.00 0.03 0.00 0.00 46.19 43.84 1b3s s LEU 89 CO 0.11 -1.01 1.02 -1.54 0.23 0.00 0.00 176.35 175.16