#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x1x s LYS 2 N 0.00 2.22 -0.21 1.97 2.20 -1.26 -0.52 119.74 124.14 1x1x s LYS 2 Ca 0.00 -0.88 -0.10 0.00 -0.36 0.00 0.00 55.97 54.63 1x1x s LYS 2 Cb 0.00 -2.47 -0.05 0.00 -1.51 0.00 0.00 37.83 33.80 1x1x s LYS 2 CO 0.00 -0.40 0.13 0.00 -0.36 0.00 0.00 175.35 174.73 1x1x s ALA 3 N 1.35 3.61 -0.06 3.13 0.00 0.20 -4.97 121.76 125.02 1x1x s ALA 3 Ca -0.01 -0.79 0.04 0.00 0.00 0.00 0.00 51.96 51.20 1x1x s ALA 3 Cb -0.16 -2.20 -0.02 0.00 0.00 0.00 0.00 23.12 20.74 1x1x s ALA 3 CO -0.09 0.01 -0.16 0.08 0.00 0.00 0.00 175.76 175.60 1x1x s VAL 4 N 0.67 2.93 -0.12 0.00 1.01 -1.26 -0.10 120.40 123.53 1x1x s VAL 4 Ca 0.07 -0.77 -0.00 0.00 0.00 0.00 0.00 61.98 61.28 1x1x s VAL 4 Cb -0.12 -2.14 0.03 0.00 0.00 0.00 0.00 36.38 34.14 1x1x s VAL 4 CO 0.01 0.58 -0.08 -0.63 0.00 0.00 0.00 175.10 174.98 1x1x s ILE 5 N -0.59 1.06 -0.87 2.22 1.01 -0.25 -4.96 121.20 118.82 1x1x s ILE 5 Ca 0.08 -0.32 -0.17 0.00 0.00 0.00 0.00 60.65 60.24 1x1x s ILE 5 Cb -0.11 -1.08 0.17 0.00 0.01 0.00 0.00 42.46 41.44 1x1x s ILE 5 CO 0.01 0.36 0.96 0.20 0.00 0.00 0.00 174.94 176.47 1x1x s ASN 6 N 1.69 6.67 0.32 3.58 -0.87 -1.26 -0.69 114.94 124.39 1x1x s ASN 6 Ca 0.05 -2.30 0.13 0.00 -1.57 0.00 0.00 52.86 49.17 1x1x s ASN 6 Cb -0.13 -2.31 1.06 0.00 -0.02 0.00 0.00 41.25 39.85 1x1x s ASN 6 CO -0.08 -0.85 1.47 0.61 -2.57 0.00 0.00 177.10 175.67 1x1x n GLY 7 N 4.83 -0.91 0.25 0.66 0.00 0.12 -0.57 105.19 109.58 1x1x n GLY 7 Ca 0.18 0.82 0.09 0.00 0.00 0.00 0.00 46.02 47.11 1x1x n GLY 7 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1x1x h GLU 8 N 0.00 0.00 0.00 1.61 3.07 -1.77 -2.41 114.58 115.08 1x1x h GLU 8 Ca 0.71 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.57 1x1x h GLU 8 Cb 1.75 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.66 1x1x h GLU 8 CO -0.78 0.10 -0.04 1.04 -1.40 0.00 0.00 179.01 177.94 1x1x n GLN 9 N -4.15 0.07 -2.54 2.33 6.02 0.27 -4.78 117.38 114.60 1x1x n GLN 9 Ca -0.03 0.06 -0.43 0.00 -0.01 0.00 0.00 57.00 56.59 1x1x n GLN 9 Cb 0.18 -1.58 -0.02 0.00 1.02 0.00 0.00 30.24 29.84 1x1x n GLN 9 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1x1x s ILE 10 N -3.03 4.28 -0.20 5.09 -1.09 -0.91 -4.87 121.20 120.48 1x1x s ILE 10 Ca 0.13 1.43 0.18 0.00 -2.23 0.00 0.00 60.65 60.16 1x1x s ILE 10 Cb 0.17 -4.36 -0.25 0.00 -1.58 0.00 0.00 42.46 36.44 1x1x s ILE 10 CO 0.56 -0.61 0.08 0.54 -1.23 0.00 0.00 174.94 174.27 1x1x n ARG 11 N 7.31 0.69 -4.07 2.79 5.12 -1.26 -4.69 116.66 122.54 1x1x n ARG 11 Ca 0.13 -0.01 -0.10 0.00 -1.93 0.00 0.00 57.85 55.94 1x1x n ARG 11 Cb 0.47 -1.52 -0.09 0.00 -1.16 0.00 0.00 32.46 30.17 1x1x n ARG 11 CO 0.00 0.00 0.00 -1.54 -1.93 0.00 0.00 177.63 174.16 1x1x s SER 12 N -5.46 0.18 0.56 0.55 1.04 -1.25 -4.55 113.70 104.78 1x1x s SER 12 Ca -0.10 -1.08 0.31 0.00 0.48 0.00 0.00 55.95 55.56 1x1x s SER 12 Cb 0.06 0.36 1.70 0.00 0.10 0.00 0.00 66.02 68.24 1x1x s SER 12 CO 0.83 -0.81 2.17 -0.29 0.98 0.00 0.00 173.24 176.12 1x1x h ILE 13 N 2.71 0.45 -0.05 -1.02 6.09 -1.86 -1.16 117.51 122.66 1x1x h ILE 13 Ca -0.34 -0.30 -0.01 0.00 -1.37 0.00 0.00 64.86 62.85 1x1x h ILE 13 Cb 1.21 1.20 -0.00 0.00 0.47 0.00 0.00 36.82 39.71 1x1x h ILE 13 CO 0.54 0.06 -0.00 -1.28 -3.07 0.00 0.00 178.15 174.39 1x1x h SER 14 N 0.00 0.09 -0.81 2.19 0.87 -1.96 -2.50 113.55 111.43 1x1x h SER 14 Ca -0.00 -0.34 0.03 0.00 -1.23 0.00 0.00 61.79 60.26 1x1x h SER 14 Cb 0.20 -0.02 -0.05 0.00 -0.44 0.00 0.00 62.40 62.08 1x1x h SER 14 CO 0.01 0.40 0.51 0.44 -0.53 0.00 0.00 176.83 177.67 1x1x h ASP 15 N -0.23 0.85 -0.29 6.23 3.32 -1.62 -2.07 116.42 122.61 1x1x h ASP 15 Ca 0.01 -0.00 0.04 0.00 0.02 0.00 0.00 57.03 57.10 1x1x h ASP 15 Cb 0.36 -0.19 -0.04 0.00 0.22 0.00 0.00 39.33 39.69 1x1x h ASP 15 CO 0.00 0.58 0.05 0.25 -1.72 0.00 0.00 179.24 178.40 1x1x h LEU 16 N 1.00 -0.01 -1.10 1.55 5.85 -1.28 0.14 115.31 121.46 1x1x h LEU 16 Ca 0.32 0.05 -0.08 0.00 0.84 0.00 0.00 57.88 59.01 1x1x h LEU 16 Cb 0.02 0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.11 1x1x h LEU 16 CO -0.12 0.03 -0.26 0.45 -0.34 0.00 0.00 178.44 178.20 1x1x h HIS 17 N 0.15 0.34 -0.21 1.25 3.86 -1.17 -1.57 115.15 117.80 1x1x h HIS 17 Ca 0.13 -0.07 -0.17 0.00 -1.16 0.00 0.00 60.37 59.11 1x1x h HIS 17 Cb 0.15 -0.09 -0.00 0.00 1.06 0.00 0.00 27.41 28.53 1x1x h HIS 17 CO -0.17 0.55 -0.55 1.96 0.86 0.00 0.00 177.93 180.58 1x1x h GLN 18 N 0.28 0.63 -0.59 2.45 4.20 -0.81 -0.56 115.11 120.72 1x1x h GLN 18 Ca 0.04 -0.40 -0.10 0.00 0.06 0.00 0.00 58.65 58.25 1x1x h GLN 18 Cb 0.62 0.05 -0.02 0.00 0.30 0.00 0.00 27.48 28.42 1x1x h GLN 18 CO 0.04 1.01 -0.03 1.15 -0.67 0.00 0.00 178.83 180.34 1x1x h THR 19 N 0.49 1.27 -0.37 -0.54 2.02 -0.41 -2.80 112.91 112.56 1x1x h THR 19 Ca 0.01 -1.19 -0.12 0.00 0.77 0.00 0.00 66.41 65.88 1x1x h THR 19 Cb 1.11 0.85 -0.01 0.00 -1.74 0.00 0.00 68.15 68.36 1x1x h THR 19 CO 0.11 0.43 -0.25 -0.07 0.37 0.00 0.00 175.52 176.10 1x1x h LEU 20 N 0.95 0.77 -0.35 2.58 3.38 -1.15 0.83 115.31 122.32 1x1x h LEU 20 Ca 0.16 -0.29 0.06 0.00 0.09 0.00 0.00 57.88 57.90 1x1x h LEU 20 Cb 0.60 -0.21 -0.05 0.00 0.09 0.00 0.00 40.66 41.08 1x1x h LEU 20 CO 0.04 0.99 0.03 0.50 0.09 0.00 0.00 178.44 180.09 1x1x h LYS 21 N 0.66 0.13 -0.02 1.13 3.64 -0.87 0.18 116.57 121.41 1x1x h LYS 21 Ca 0.09 -0.01 -0.13 0.00 -1.27 0.00 0.00 60.65 59.33 1x1x h LYS 21 Cb 0.76 -0.03 0.01 0.00 -0.41 0.00 0.00 32.23 32.56 1x1x h LYS 21 CO 0.06 0.09 -0.50 -0.22 -2.27 0.00 0.00 179.45 176.61 1x1x h LYS 22 N 0.13 0.38 -0.34 1.90 1.63 -1.37 0.11 116.57 119.02 1x1x h LYS 22 Ca 0.17 -0.38 -0.03 0.00 -0.85 0.00 0.00 60.65 59.56 1x1x h LYS 22 Cb 0.22 0.10 -0.02 0.00 -0.60 0.00 0.00 32.23 31.93 1x1x h LYS 22 CO -0.26 1.05 0.08 0.93 -3.45 0.00 0.00 179.45 177.80 1x1x h GLU 23 N -0.13 0.49 -0.63 1.90 4.39 -0.64 -2.46 114.58 117.49 1x1x h GLU 23 Ca -0.06 -0.08 0.00 0.00 0.34 0.00 0.00 59.36 59.57 1x1x h GLU 23 Cb 1.20 -0.09 0.00 0.00 -0.10 0.00 0.00 28.75 29.77 1x1x h GLU 23 CO 0.10 0.46 0.00 1.28 -1.16 0.00 0.00 179.01 179.69 1x1x n LEU 24 N -4.35 3.94 -3.95 1.33 4.77 0.61 -4.55 117.00 114.80 1x1x n LEU 24 Ca 0.02 -2.13 -0.38 0.00 -0.03 0.00 0.00 56.01 53.49 1x1x n LEU 24 Cb 0.18 -0.46 0.01 0.00 -2.33 0.00 0.00 43.42 40.82 1x1x n LEU 24 CO 0.37 0.89 -0.17 0.00 -1.33 0.00 0.00 177.39 177.16 1x1x n ALA 25 N 1.25 -2.48 -1.94 -1.18 0.00 -0.93 -4.83 120.51 110.40 1x1x n ALA 25 Ca 0.22 -0.42 -0.29 0.00 0.00 0.00 0.00 53.44 52.95 1x1x n ALA 25 Cb 0.65 -2.88 0.03 0.00 0.00 0.00 0.00 19.45 17.25 1x1x n ALA 25 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1x1x s LEU 26 N -7.07 3.09 0.70 0.00 1.43 0.35 -4.94 118.68 112.24 1x1x s LEU 26 Ca 0.39 1.11 -0.16 0.00 -1.03 0.00 0.00 54.13 54.44 1x1x s LEU 26 Cb -0.19 -3.98 0.02 0.00 0.03 0.00 0.00 46.19 42.08 1x1x s LEU 26 CO 0.93 -1.13 1.26 -2.16 0.23 0.00 0.00 176.35 175.47 1x1x s PRO 27 N -5.21 2.23 0.56 1.29 0.04 -1.26 -4.88 135.00 127.78 1x1x s PRO 27 Ca 0.56 1.94 0.31 0.00 0.04 0.00 0.00 61.00 63.85 1x1x s PRO 27 Cb -0.11 -1.82 1.67 0.00 0.04 0.00 0.00 34.50 34.28 1x1x s PRO 27 CO 0.51 -1.81 2.15 1.05 0.04 0.00 0.00 177.00 178.93 1x1x h GLU 28 N 0.02 0.00 -0.01 4.56 -0.00 -1.98 -1.01 114.58 116.17 1x1x h GLU 28 Ca -0.49 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 58.87 1x1x h GLU 28 Cb 1.32 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 30.07 1x1x h GLU 28 CO 0.51 0.07 -0.04 2.48 -0.00 0.00 0.00 179.01 182.03 1x1x n TYR 29 N -3.55 0.00 -1.24 2.06 0.18 -1.26 -4.94 117.16 108.41 1x1x n TYR 29 Ca -0.02 0.00 -0.49 0.00 1.88 0.00 0.00 57.90 59.27 1x1x n TYR 29 Cb 0.19 -0.04 -0.07 0.00 -0.38 0.00 0.00 39.34 39.03 1x1x n TYR 29 CO 0.00 0.00 0.00 0.98 -2.08 0.00 0.00 176.86 175.76 1x1x n TYR 30 N -0.48 1.24 0.32 -3.48 9.36 -0.39 -4.78 117.16 118.95 1x1x n TYR 30 Ca 0.19 0.81 0.08 0.00 3.32 0.00 0.00 57.90 62.30 1x1x n TYR 30 Cb 0.26 -1.63 0.34 0.00 -0.63 0.00 0.00 39.34 37.68 1x1x n TYR 30 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 1x1x n GLY 31 N 3.18 -0.96 3.62 2.98 0.00 -1.26 -4.91 105.19 107.84 1x1x n GLY 31 Ca 0.24 0.03 -0.21 0.00 0.00 0.00 0.00 46.02 46.09 1x1x n GLY 31 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1x1x n GLU 32 N -1.82 -4.98 -3.75 1.61 1.02 -1.26 -4.97 120.64 106.49 1x1x n GLU 32 Ca 0.02 0.67 -0.10 0.00 -0.02 0.00 0.00 57.16 57.73 1x1x n GLU 32 Cb 0.13 -5.30 -0.04 0.00 -0.02 0.00 0.00 31.44 26.21 1x1x n GLU 32 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1x1x s ASN 33 N -4.28 -0.22 0.34 1.62 2.20 -1.26 -5.00 114.94 108.34 1x1x s ASN 33 Ca 0.04 -0.51 0.09 0.00 -0.94 0.00 0.00 52.86 51.54 1x1x s ASN 33 Cb -0.01 0.55 0.81 0.00 -2.00 0.00 0.00 41.25 40.61 1x1x s ASN 33 CO 0.79 -1.02 1.83 -0.07 -2.94 0.00 0.00 177.10 175.70 1x1x h LEU 34 N 2.25 0.68 -0.32 3.54 3.38 -1.98 0.27 115.31 123.14 1x1x h LEU 34 Ca -0.30 0.06 -0.19 0.00 0.09 0.00 0.00 57.88 57.54 1x1x h LEU 34 Cb 1.26 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 41.94 1x1x h LEU 34 CO 0.39 0.30 -0.66 0.44 0.09 0.00 0.00 178.44 179.00 1x1x h ASP 35 N 0.70 0.79 -0.62 -0.43 3.32 -1.99 -2.33 116.42 115.86 1x1x h ASP 35 Ca 0.50 -0.47 -0.09 0.00 0.02 0.00 0.00 57.03 56.99 1x1x h ASP 35 Cb 0.85 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 40.14 1x1x h ASP 35 CO -0.26 1.24 0.05 0.00 -1.72 0.00 0.00 179.24 178.55 1x1x h ALA 36 N 0.75 0.83 -0.63 3.45 0.00 -1.67 -2.05 119.26 119.95 1x1x h ALA 36 Ca -0.02 -0.29 -0.02 0.00 0.00 0.00 0.00 54.91 54.58 1x1x h ALA 36 Cb 1.26 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 18.79 1x1x h ALA 36 CO 0.13 0.63 0.32 1.25 0.00 0.00 0.00 179.25 181.59 1x1x h LEU 37 N 0.97 0.81 0.01 0.00 5.85 -0.93 -1.09 115.31 120.93 1x1x h LEU 37 Ca 0.18 -0.12 -0.00 0.00 0.84 0.00 0.00 57.88 58.79 1x1x h LEU 37 Cb 0.50 -0.21 0.00 0.00 0.37 0.00 0.00 40.66 41.32 1x1x h LEU 37 CO 0.02 0.70 -0.00 -0.25 -0.34 0.00 0.00 178.44 178.56 1x1x h TRP 38 N 0.86 -0.01 -0.76 1.25 2.91 -1.18 -1.01 115.95 118.02 1x1x h TRP 38 Ca 0.22 -0.00 0.06 0.00 1.13 0.00 0.00 58.89 60.30 1x1x h TRP 38 Cb 0.09 0.00 -0.06 0.00 -0.51 0.00 0.00 29.16 28.68 1x1x h TRP 38 CO -0.00 0.04 0.45 0.22 -1.03 0.00 0.00 178.44 178.12 1x1x h ASP 39 N -0.05 0.70 -0.64 2.65 3.58 -1.19 -0.53 116.42 120.94 1x1x h ASP 39 Ca -0.00 0.02 -0.08 0.00 0.42 0.00 0.00 57.03 57.39 1x1x h ASP 39 Cb 0.05 -0.12 -0.02 0.00 1.72 0.00 0.00 39.33 40.95 1x1x h ASP 39 CO 0.00 0.46 0.09 0.00 -2.88 0.00 0.00 179.24 176.91 1x1x h ALA 40 N 1.37 0.86 -0.04 -0.78 0.00 -0.93 0.48 119.26 120.21 1x1x h ALA 40 Ca 0.33 -0.27 -0.12 0.00 0.00 0.00 0.00 54.91 54.84 1x1x h ALA 40 Cb 0.16 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 1x1x h ALA 40 CO -0.17 0.63 -0.54 -0.07 0.00 0.00 0.00 179.25 179.11 1x1x h LEU 41 N 0.99 0.13 -1.40 0.00 3.38 -0.54 0.85 115.31 118.72 1x1x h LEU 41 Ca 0.19 -0.07 0.00 0.00 0.09 0.00 0.00 57.88 58.10 1x1x h LEU 41 Cb 0.46 -0.04 0.00 0.00 0.09 0.00 0.00 40.66 41.17 1x1x h LEU 41 CO 0.02 0.64 -0.19 0.35 0.09 0.00 0.00 178.44 179.35 1x1x n THR 42 N -3.91 0.00 -2.15 0.22 -2.24 -0.27 -4.63 114.28 101.31 1x1x n THR 42 Ca -0.02 -0.41 -0.03 0.00 -2.27 0.00 0.00 64.05 61.33 1x1x n THR 42 Cb 0.56 1.33 -0.04 0.00 -2.10 0.00 0.00 70.33 70.08 1x1x n THR 42 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1x1x n GLY 43 N 1.21 0.68 2.19 3.38 0.00 0.17 -5.02 105.19 107.79 1x1x n GLY 43 Ca 0.10 -0.25 0.00 0.00 0.00 0.00 0.00 46.02 45.87 1x1x n GLY 43 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 173.32 175.19 1x1x n TRP 44 N 0.15 -4.33 -0.99 1.61 -0.00 -0.50 -4.85 117.44 108.53 1x1x n TRP 44 Ca -0.16 1.41 -0.34 0.00 -0.00 0.00 0.00 57.50 58.42 1x1x n TRP 44 Cb 0.82 3.37 0.12 0.00 -0.00 0.00 0.00 31.31 35.62 1x1x n TRP 44 CO 0.00 0.00 0.00 1.33 -0.00 0.00 0.00 177.69 179.02 1x1x n VAL 45 N -3.47 1.09 -3.38 5.87 0.24 0.18 -5.00 118.33 113.86 1x1x n VAL 45 Ca 0.00 -0.21 -0.35 0.00 -2.04 0.00 0.00 64.34 61.74 1x1x n VAL 45 Cb 0.00 -0.90 -0.06 0.00 -1.47 0.00 0.00 33.84 31.42 1x1x n VAL 45 CO 0.00 0.00 0.00 -0.70 -2.14 0.00 0.00 176.83 173.99 1x1x s GLU 46 N -3.75 3.93 0.18 7.34 2.12 -1.26 -5.00 118.70 122.26 1x1x s GLU 46 Ca 0.66 0.43 0.09 0.00 0.36 0.00 0.00 54.97 56.51 1x1x s GLU 46 Cb -0.27 -2.87 -0.04 0.00 0.26 0.00 0.00 34.13 31.20 1x1x s GLU 46 CO 0.58 0.45 -0.19 0.71 -0.54 0.00 0.00 175.26 176.27 1x1x s TYR 47 N -1.54 1.90 0.73 5.30 2.02 -1.26 -4.34 117.35 120.17 1x1x s TYR 47 Ca 0.40 -0.45 -0.14 0.00 -0.37 0.00 0.00 57.07 56.50 1x1x s TYR 47 Cb -0.14 -0.94 0.04 0.00 -0.40 0.00 0.00 41.96 40.52 1x1x s TYR 47 CO 0.19 0.37 1.16 -1.25 -1.57 0.00 0.00 175.55 174.45 1x1x s PRO 48 N -2.85 2.24 -0.06 -1.71 0.04 -1.26 -4.95 135.00 126.45 1x1x s PRO 48 Ca 0.17 1.56 0.02 0.00 0.04 0.00 0.00 61.00 62.80 1x1x s PRO 48 Cb -0.06 -1.87 0.01 0.00 0.04 0.00 0.00 34.50 32.63 1x1x s PRO 48 CO 0.07 -1.72 -0.12 -1.17 0.04 0.00 0.00 177.00 174.10 1x1x s LEU 49 N -5.29 1.66 -0.20 -3.56 2.96 -0.14 -3.15 118.68 110.96 1x1x s LEU 49 Ca 0.70 -0.30 -0.02 0.00 -0.22 0.00 0.00 54.13 54.29 1x1x s LEU 49 Cb -0.24 -0.82 -0.00 0.00 0.50 0.00 0.00 46.19 45.62 1x1x s LEU 49 CO 0.46 0.04 -0.10 -0.69 -1.32 0.00 0.00 176.35 174.75 1x1x s VAL 50 N 0.62 2.97 -0.23 1.68 1.01 0.32 -0.07 120.40 126.71 1x1x s VAL 50 Ca -0.14 -0.63 -0.04 0.00 0.00 0.00 0.00 61.98 61.17 1x1x s VAL 50 Cb -0.15 -2.32 -0.00 0.00 0.00 0.00 0.00 36.38 33.91 1x1x s VAL 50 CO 0.04 0.47 -0.03 -0.22 0.00 0.00 0.00 175.10 175.35 1x1x s LEU 51 N 1.31 3.04 -0.31 3.92 2.96 0.42 0.58 118.68 130.61 1x1x s LEU 51 Ca 0.04 -0.50 -0.04 0.00 -0.22 0.00 0.00 54.13 53.41 1x1x s LEU 51 Cb -0.14 -1.74 0.04 0.00 0.50 0.00 0.00 46.19 44.85 1x1x s LEU 51 CO -0.05 -0.06 0.04 -0.70 -1.32 0.00 0.00 176.35 174.26 1x1x s GLU 52 N 1.46 2.58 -0.40 1.98 2.12 0.86 -0.39 118.70 126.91 1x1x s GLU 52 Ca 0.05 -1.18 -0.11 0.00 0.36 0.00 0.00 54.97 54.09 1x1x s GLU 52 Cb -0.15 -3.28 0.05 0.00 0.26 0.00 0.00 34.13 31.01 1x1x s GLU 52 CO -0.03 -0.61 0.24 -0.46 -0.54 0.00 0.00 175.26 173.86 1x1x s TRP 53 N 1.33 3.27 0.13 5.30 -0.11 0.54 -1.09 118.94 128.31 1x1x s TRP 53 Ca -0.03 -1.15 -0.11 0.00 1.22 0.00 0.00 56.10 56.04 1x1x s TRP 53 Cb -0.19 -2.66 -0.06 0.00 -1.50 0.00 0.00 33.47 29.06 1x1x s TRP 53 CO 0.00 -0.73 0.46 1.03 -4.62 0.00 0.00 176.95 173.10 1x1x s ARG 54 N 1.52 3.82 -1.34 5.86 0.52 0.13 -2.08 118.95 127.38 1x1x s ARG 54 Ca 0.02 0.26 -0.14 0.00 -0.52 0.00 0.00 55.73 55.35 1x1x s ARG 54 Cb -0.21 -2.91 0.01 0.00 0.52 0.00 0.00 34.95 32.36 1x1x s ARG 54 CO 0.05 0.49 0.46 1.04 0.02 0.00 0.00 175.30 177.36 1x1x n GLN 55 N 0.63 -1.49 -0.09 3.54 6.02 -1.25 0.16 117.38 124.91 1x1x n GLN 55 Ca -0.05 0.25 -0.06 0.00 -0.01 0.00 0.00 57.00 57.12 1x1x n GLN 55 Cb 0.52 -3.68 0.01 0.00 1.02 0.00 0.00 30.24 28.11 1x1x n GLN 55 CO 0.00 0.00 0.00 0.35 -1.01 0.00 0.00 177.06 176.40 1x1x h PHE 56 N -2.06 0.05 -0.78 1.08 3.57 -1.92 -1.86 116.94 115.03 1x1x h PHE 56 Ca -0.67 0.02 0.21 0.00 3.53 0.00 0.00 57.97 61.07 1x1x h PHE 56 Cb 1.39 0.03 -0.04 0.00 2.79 0.00 0.00 35.95 40.12 1x1x h PHE 56 CO 0.43 -0.02 0.55 1.49 -2.23 0.00 0.00 178.31 178.53 1x1x h GLU 57 N 0.14 0.07 -0.05 1.11 4.57 -1.97 -0.03 114.58 118.42 1x1x h GLU 57 Ca 0.16 -0.00 -0.02 0.00 -1.18 0.00 0.00 59.36 58.32 1x1x h GLU 57 Cb 0.20 -0.02 -0.00 0.00 -0.16 0.00 0.00 28.75 28.77 1x1x h GLU 57 CO -0.24 0.05 -0.03 1.96 -1.18 0.00 0.00 179.01 179.57 1x1x h GLN 58 N 0.07 0.11 0.00 1.92 1.08 -1.65 -2.63 115.11 114.01 1x1x h GLN 58 Ca 0.37 -0.05 -0.06 0.00 -1.45 0.00 0.00 58.65 57.47 1x1x h GLN 58 Cb 1.39 -0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.80 1x1x h GLN 58 CO -0.03 0.50 -0.28 0.66 -0.95 0.00 0.00 178.83 178.73 1x1x h SER 59 N -0.29 0.00 -0.08 1.46 4.64 -1.01 -1.80 113.55 116.47 1x1x h SER 59 Ca 0.01 0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 61.27 1x1x h SER 59 Cb 0.47 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.55 1x1x h SER 59 CO 0.01 0.28 -0.13 0.50 -0.87 0.00 0.00 176.83 176.62 1x1x h LYS 60 N 0.00 0.42 -0.05 4.77 3.64 -0.99 -2.23 116.57 122.13 1x1x h LYS 60 Ca -0.00 -0.12 -0.16 0.00 -1.27 0.00 0.00 60.65 59.10 1x1x h LYS 60 Cb 0.51 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 32.27 1x1x h LYS 60 CO 0.04 0.55 -0.68 1.96 -2.27 0.00 0.00 179.45 179.05 1x1x h GLN 61 N 0.39 0.22 -0.66 1.90 7.50 -0.95 -2.74 115.11 120.76 1x1x h GLN 61 Ca 0.07 -0.17 0.00 0.00 0.50 0.00 0.00 58.65 59.05 1x1x h GLN 61 Cb 0.47 0.03 0.00 0.00 0.05 0.00 0.00 27.48 28.03 1x1x h GLN 61 CO 0.03 0.81 0.00 1.28 -1.50 0.00 0.00 178.83 179.45 1x1x n LEU 62 N -3.81 3.78 -0.04 1.46 4.77 -1.09 -4.14 117.00 117.94 1x1x n LEU 62 Ca -0.03 -2.01 0.02 0.00 -0.03 0.00 0.00 56.01 53.97 1x1x n LEU 62 Cb 0.67 -0.44 0.03 0.00 -2.33 0.00 0.00 43.42 41.35 1x1x n LEU 62 CO 0.45 0.94 0.48 0.35 -1.33 0.00 0.00 177.39 178.28 1x1x n THR 63 N 1.44 1.04 -4.16 -5.08 -2.24 -0.86 -3.82 114.28 100.60 1x1x n THR 63 Ca 0.22 -1.12 -0.34 0.00 -2.27 0.00 0.00 64.05 60.54 1x1x n THR 63 Cb 0.59 0.39 -0.02 0.00 -2.10 0.00 0.00 70.33 69.19 1x1x n THR 63 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71 1x1x n GLU 64 N -0.63 -3.35 -0.90 -0.78 4.07 -1.22 0.33 120.64 118.16 1x1x n GLU 64 Ca 0.04 0.39 0.00 0.00 -0.06 0.00 0.00 57.16 57.53 1x1x n GLU 64 Cb 0.39 -5.02 0.00 0.00 -0.06 0.00 0.00 31.44 26.75 1x1x n GLU 64 CO 0.00 0.00 0.00 -1.71 -0.06 0.00 0.00 177.13 175.36 1x1x n ASN 65 N -2.73 -1.53 0.21 4.31 2.85 -1.04 -4.90 115.26 112.44 1x1x n ASN 65 Ca 0.01 0.00 0.06 0.00 -0.11 0.00 0.00 54.58 54.53 1x1x n ASN 65 Cb 0.53 -0.26 0.48 0.00 1.24 0.00 0.00 39.78 41.77 1x1x n ASN 65 CO 0.00 0.00 0.00 1.23 -2.11 0.00 0.00 177.26 176.38 1x1x h GLY 66 N 0.00 0.00 0.64 8.20 0.00 -0.41 -2.58 103.07 108.93 1x1x h GLY 66 Ca 0.00 0.00 0.07 0.00 0.00 0.00 0.00 47.33 47.40 1x1x h GLY 66 CO 0.00 0.00 0.45 0.00 0.00 0.00 0.00 176.54 176.99 1x1x h ALA 67 N 1.74 1.07 -0.67 3.60 0.00 -1.83 -1.40 119.26 121.78 1x1x h ALA 67 Ca -0.00 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 1x1x h ALA 67 Cb 0.50 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.10 1x1x h ALA 67 CO 0.03 0.14 0.33 1.49 0.00 0.00 0.00 179.25 181.24 1x1x h GLU 68 N 0.81 0.96 -0.42 0.00 4.57 -1.85 -0.99 114.58 117.67 1x1x h GLU 68 Ca 0.35 -0.14 0.00 0.00 -1.18 0.00 0.00 59.36 58.40 1x1x h GLU 68 Cb 0.24 -0.17 -0.02 0.00 -0.16 0.00 0.00 28.75 28.63 1x1x h GLU 68 CO -0.20 0.76 0.28 0.77 -1.18 0.00 0.00 179.01 179.44 1x1x h SER 69 N 0.93 0.48 -0.05 1.04 0.02 -1.37 0.43 113.55 115.03 1x1x h SER 69 Ca 0.23 -0.01 -0.00 0.00 -0.84 0.00 0.00 61.79 61.17 1x1x h SER 69 Cb 0.11 -0.12 -0.00 0.00 0.14 0.00 0.00 62.40 62.53 1x1x h SER 69 CO -0.03 0.35 0.02 0.58 -1.14 0.00 0.00 176.83 176.61 1x1x h VAL 70 N 0.57 1.12 -1.00 2.27 2.07 -0.99 -0.94 116.25 119.36 1x1x h VAL 70 Ca 0.15 -0.36 0.01 0.00 0.82 0.00 0.00 66.70 67.33 1x1x h VAL 70 Cb -0.07 1.28 -0.05 0.00 -1.52 0.00 0.00 31.29 30.94 1x1x h VAL 70 CO -0.03 0.10 0.66 0.25 0.02 0.00 0.00 177.57 178.57 1x1x h LEU 71 N -0.07 1.14 -0.86 2.57 5.85 -0.99 -0.97 115.31 121.97 1x1x h LEU 71 Ca 0.02 -0.03 0.11 0.00 0.84 0.00 0.00 57.88 58.82 1x1x h LEU 71 Cb 0.14 -0.28 -0.08 0.00 0.37 0.00 0.00 40.66 40.82 1x1x h LEU 71 CO -0.00 0.82 0.49 -0.61 -0.34 0.00 0.00 178.44 178.80 1x1x h GLN 72 N 1.34 0.78 -0.42 1.25 4.15 0.39 0.24 115.11 122.84 1x1x h GLN 72 Ca 0.37 -0.05 -0.09 0.00 0.77 0.00 0.00 58.65 59.65 1x1x h GLN 72 Cb -0.14 -0.18 -0.02 0.00 0.21 0.00 0.00 27.48 27.36 1x1x h GLN 72 CO -0.08 0.51 -0.10 0.28 -1.93 0.00 0.00 178.83 177.51 1x1x h VAL 73 N 0.80 1.25 -0.42 2.39 2.07 0.17 0.91 116.25 123.43 1x1x h VAL 73 Ca 0.43 -1.13 -0.12 0.00 0.82 0.00 0.00 66.70 66.69 1x1x h VAL 73 Cb 0.43 1.04 -0.01 0.00 -1.52 0.00 0.00 31.29 31.23 1x1x h VAL 73 CO -0.27 0.39 -0.24 -0.26 0.02 0.00 0.00 177.57 177.21 1x1x h PHE 74 N 0.67 0.98 -0.05 1.57 -1.00 -0.59 -2.19 116.94 116.32 1x1x h PHE 74 Ca 0.12 -0.23 -0.00 0.00 2.81 0.00 0.00 57.97 60.66 1x1x h PHE 74 Cb 0.56 -0.23 -0.00 0.00 3.61 0.00 0.00 35.95 39.89 1x1x h PHE 74 CO 0.03 1.00 0.03 0.00 -1.61 0.00 0.00 178.31 177.76 1x1x h ARG 75 N 0.74 0.08 -0.92 1.51 2.47 -0.01 -2.08 114.38 116.17 1x1x h ARG 75 Ca 0.10 -0.01 0.01 0.00 -1.26 0.00 0.00 59.98 58.81 1x1x h ARG 75 Cb 0.78 -0.01 -0.05 0.00 -1.65 0.00 0.00 29.97 29.04 1x1x h ARG 75 CO 0.06 0.13 0.60 0.00 0.56 0.00 0.00 179.97 181.32 1x1x h ALA 76 N 0.94 1.32 -0.49 0.04 0.00 -0.76 -1.89 119.26 118.42 1x1x h ALA 76 Ca 0.02 -0.07 -0.11 0.00 0.00 0.00 0.00 54.91 54.75 1x1x h ALA 76 Cb 0.07 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 17.47 1x1x h ALA 76 CO -0.00 0.62 -0.11 0.00 0.00 0.00 0.00 179.25 179.75 1x1x h ALA 77 N 1.41 0.87 -0.55 0.00 0.00 -1.20 -2.94 119.26 116.85 1x1x h ALA 77 Ca 0.33 -0.34 -0.11 0.00 0.00 0.00 0.00 54.91 54.80 1x1x h ALA 77 Cb -0.12 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.46 1x1x h ALA 77 CO -0.07 0.64 -0.07 -0.22 0.00 0.00 0.00 179.25 179.53 1x1x h LYS 78 N 0.82 1.02 0.00 0.00 3.64 -1.05 -2.54 116.57 118.46 1x1x h LYS 78 Ca 0.13 -0.36 -0.01 0.00 -1.27 0.00 0.00 60.65 59.14 1x1x h LYS 78 Cb 0.64 -0.07 -0.00 0.00 -0.41 0.00 0.00 32.23 32.38 1x1x h LYS 78 CO 0.04 1.05 -0.06 0.00 -2.27 0.00 0.00 179.45 178.21 1x1x h ALA 79 N 0.94 1.54 -0.44 5.00 0.00 -1.21 -2.27 119.26 122.81 1x1x h ALA 79 Ca 0.15 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1x1x h ALA 79 Cb 0.63 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.41 1x1x h ALA 79 CO 0.04 0.07 0.00 0.39 0.00 0.00 0.00 179.25 179.75 1x1x n GLU 80 N -3.93 3.91 0.00 0.00 1.02 -1.07 -4.91 120.64 115.66 1x1x n GLU 80 Ca -0.03 -2.37 0.00 0.00 -0.02 0.00 0.00 57.16 54.74 1x1x n GLU 80 Cb 0.15 -2.07 0.00 0.00 -0.02 0.00 0.00 31.44 29.50 1x1x n GLU 80 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1x1x n GLY 81 N 0.50 0.79 3.77 0.62 0.00 -0.85 -5.07 105.19 104.94 1x1x n GLY 81 Ca 0.21 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.82 1x1x n GLY 81 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1x1x s ALA 82 N -2.13 3.58 -1.19 4.61 0.00 -0.98 -4.89 121.76 120.76 1x1x s ALA 82 Ca 0.00 1.44 -0.17 0.00 0.00 0.00 0.00 51.96 53.23 1x1x s ALA 82 Cb 0.00 -3.57 0.11 0.00 0.00 0.00 0.00 23.12 19.67 1x1x s ALA 82 CO 0.00 -0.87 1.52 0.34 0.00 0.00 0.00 175.76 176.75 1x1x s ASP 83 N -0.08 6.87 -0.13 0.00 2.15 -1.26 -4.49 116.67 119.74 1x1x s ASP 83 Ca 0.54 -2.51 0.02 0.00 0.43 0.00 0.00 52.55 51.03 1x1x s ASP 83 Cb -0.44 -2.49 0.01 0.00 -0.30 0.00 0.00 42.92 39.70 1x1x s ASP 83 CO 0.55 -1.03 -0.19 -0.63 -0.17 0.00 0.00 175.17 173.70 1x1x s ILE 84 N 3.09 1.84 -0.25 4.11 1.01 -1.26 -0.97 121.20 128.78 1x1x s ILE 84 Ca 0.46 -0.85 -0.09 0.00 0.00 0.00 0.00 60.65 60.18 1x1x s ILE 84 Cb -0.00 -1.64 -0.04 0.00 0.01 0.00 0.00 42.46 40.79 1x1x s ILE 84 CO 0.01 0.51 0.11 -0.89 0.00 0.00 0.00 174.94 174.68 1x1x s THR 85 N 0.86 4.69 -0.24 2.92 2.01 0.90 -4.96 115.64 121.82 1x1x s THR 85 Ca -0.07 -0.05 -0.08 0.00 0.31 0.00 0.00 61.69 61.81 1x1x s THR 85 Cb -0.15 -3.20 -0.03 0.00 0.01 0.00 0.00 72.50 69.13 1x1x s THR 85 CO -0.01 0.32 0.08 -0.63 -0.69 0.00 0.00 174.62 173.69 1x1x s ILE 86 N 1.52 4.45 -0.23 1.82 1.01 -1.26 -0.44 121.20 128.06 1x1x s ILE 86 Ca 0.06 -0.13 -0.04 0.00 0.00 0.00 0.00 60.65 60.54 1x1x s ILE 86 Cb -0.15 -3.07 -0.01 0.00 0.01 0.00 0.00 42.46 39.24 1x1x s ILE 86 CO 0.06 0.35 -0.02 -0.63 0.00 0.00 0.00 174.94 174.70 1x1x s ILE 87 N 1.47 3.53 -0.45 2.92 1.01 0.48 -4.99 121.20 125.16 1x1x s ILE 87 Ca 0.06 -0.50 -0.08 0.00 0.00 0.00 0.00 60.65 60.12 1x1x s ILE 87 Cb -0.15 -2.64 0.11 0.00 0.01 0.00 0.00 42.46 39.78 1x1x s ILE 87 CO 0.04 0.36 0.30 -0.76 0.00 0.00 0.00 174.94 174.89 1x1x s LEU 88 N 1.49 5.47 0.00 2.97 1.43 -1.26 -0.34 118.68 128.44 1x1x s LEU 88 Ca 0.05 -1.79 0.00 0.00 -1.03 0.00 0.00 54.13 51.36 1x1x s LEU 88 Cb -0.15 -1.98 0.00 0.00 0.03 0.00 0.00 46.19 44.09 1x1x s LEU 88 CO -0.02 -0.63 0.37 -1.54 0.23 0.00 0.00 176.35 174.77