#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x1u n LYS 2 N 0.00 -0.40 -4.84 1.64 0.00 -1.26 -4.95 118.16 108.35 1x1u n LYS 2 Ca 0.00 -0.09 -0.33 0.00 -0.00 0.00 0.00 58.31 57.89 1x1u n LYS 2 Cb 0.00 -1.52 -0.15 0.00 -0.00 0.00 0.00 35.03 33.36 1x1u n LYS 2 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1x1u s ALA 3 N -2.23 2.54 -0.20 0.58 0.00 -0.19 -5.03 121.76 117.24 1x1u s ALA 3 Ca 0.50 -0.91 -0.06 0.00 0.00 0.00 0.00 51.96 51.49 1x1u s ALA 3 Cb -0.16 -1.15 -0.03 0.00 0.00 0.00 0.00 23.12 21.78 1x1u s ALA 3 CO 0.71 0.24 0.02 0.08 0.00 0.00 0.00 175.76 176.81 1x1u s VAL 4 N 0.38 4.22 -0.55 0.00 1.01 -1.26 -0.67 120.40 123.53 1x1u s VAL 4 Ca -0.12 -0.23 -0.15 0.00 0.00 0.00 0.00 61.98 61.49 1x1u s VAL 4 Cb -0.16 -2.91 0.13 0.00 0.00 0.00 0.00 36.38 33.44 1x1u s VAL 4 CO 0.06 0.43 0.49 -0.63 0.00 0.00 0.00 175.10 175.45 1x1u s ILE 5 N 0.83 5.09 -0.83 2.22 -1.09 0.13 -4.97 121.20 122.57 1x1u s ILE 5 Ca 0.02 -1.60 -0.24 0.00 -2.23 0.00 0.00 60.65 56.60 1x1u s ILE 5 Cb -0.14 -4.27 -0.17 0.00 -1.58 0.00 0.00 42.46 36.30 1x1u s ILE 5 CO 0.02 -0.87 1.90 -3.20 -1.23 0.00 0.00 174.94 171.56 1x1u n ASN 6 N 5.13 2.40 -0.25 3.58 2.85 -1.26 -2.48 115.26 125.23 1x1u n ASN 6 Ca -0.12 -2.65 0.32 0.00 -0.11 0.00 0.00 54.58 52.03 1x1u n ASN 6 Cb 0.40 -1.30 0.74 0.00 1.24 0.00 0.00 39.78 40.86 1x1u n ASN 6 CO 0.00 0.00 0.00 1.23 -2.11 0.00 0.00 177.26 176.38 1x1u h GLY 7 N 16.48 0.00 1.48 8.20 0.00 -1.74 0.30 103.07 127.79 1x1u h GLY 7 Ca 0.30 0.00 -0.10 0.00 0.00 0.00 0.00 47.33 47.52 1x1u h GLY 7 CO 1.64 0.00 -0.23 -2.09 0.00 0.00 0.00 176.54 175.87 1x1u h GLU 8 N 0.00 0.61 -1.00 4.80 4.81 -1.75 -0.97 114.58 121.08 1x1u h GLU 8 Ca 0.50 -0.23 -0.35 0.00 -0.13 0.00 0.00 59.36 59.14 1x1u h GLU 8 Cb 2.06 -0.04 -0.21 0.00 0.63 0.00 0.00 28.75 31.19 1x1u h GLU 8 CO -0.01 0.79 0.45 1.04 -0.73 0.00 0.00 179.01 180.55 1x1u n GLN 9 N -4.12 1.85 -3.38 1.92 3.00 0.10 -4.76 117.38 111.99 1x1u n GLN 9 Ca -0.00 -2.04 -0.44 0.00 -0.01 0.00 0.00 57.00 54.50 1x1u n GLN 9 Cb 0.41 -1.80 -0.06 0.00 0.00 0.00 0.00 30.24 28.79 1x1u n GLN 9 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.06 177.48 1x1u s ILE 10 N -2.25 4.93 0.06 5.09 1.01 -1.13 -4.95 121.20 123.95 1x1u s ILE 10 Ca 0.39 -1.63 -0.37 0.00 0.00 0.00 0.00 60.65 59.03 1x1u s ILE 10 Cb 0.33 -4.18 -0.20 0.00 0.01 0.00 0.00 42.46 38.42 1x1u s ILE 10 CO 0.07 -0.85 1.56 -0.09 0.00 0.00 0.00 174.94 175.64 1x1u h ARG 11 N 8.71 -1.25 -4.96 2.79 2.43 -1.91 -3.45 114.38 116.75 1x1u h ARG 11 Ca -0.26 0.09 -0.49 0.00 -0.81 0.00 0.00 59.98 58.50 1x1u h ARG 11 Cb 1.09 0.28 -0.13 0.00 -0.42 0.00 0.00 29.97 30.79 1x1u h ARG 11 CO 0.98 -0.83 -0.52 -1.54 -1.51 0.00 0.00 179.97 176.54 1x1u s SER 12 N -4.02 2.14 0.13 -3.80 1.04 -1.26 -4.66 113.70 103.27 1x1u s SER 12 Ca -0.19 -1.66 -0.11 0.00 0.48 0.00 0.00 55.95 54.46 1x1u s SER 12 Cb 0.02 0.48 -0.07 0.00 0.10 0.00 0.00 66.02 66.56 1x1u s SER 12 CO 0.59 -0.95 1.44 -0.29 0.98 0.00 0.00 173.24 175.01 1x1u h ILE 13 N 2.00 1.27 -0.96 -1.02 2.10 -1.92 -1.55 117.51 117.44 1x1u h ILE 13 Ca -0.32 -1.63 0.13 0.00 1.08 0.00 0.00 64.86 64.12 1x1u h ILE 13 Cb 1.26 1.50 -0.09 0.00 -1.09 0.00 0.00 36.82 38.39 1x1u h ILE 13 CO 0.50 0.54 0.58 -1.28 -1.08 0.00 0.00 178.15 177.41 1x1u h SER 14 N 0.71 0.81 -0.33 2.19 0.87 -1.96 0.54 113.55 116.38 1x1u h SER 14 Ca 0.04 0.06 -0.05 0.00 -1.23 0.00 0.00 61.79 60.62 1x1u h SER 14 Cb 1.05 -0.09 -0.02 0.00 -0.44 0.00 0.00 62.40 62.90 1x1u h SER 14 CO 0.11 0.40 0.06 -0.78 -0.53 0.00 0.00 176.83 176.09 1x1u h ASP 15 N 0.87 0.59 -0.33 6.23 3.58 -1.83 -2.41 116.42 123.13 1x1u h ASP 15 Ca 0.49 -0.10 -0.04 0.00 0.42 0.00 0.00 57.03 57.80 1x1u h ASP 15 Cb 0.57 -0.15 -0.01 0.00 1.72 0.00 0.00 39.33 41.45 1x1u h ASP 15 CO -0.30 0.62 0.05 0.25 -2.88 0.00 0.00 179.24 176.98 1x1u h LEU 16 N 0.62 0.53 -0.24 2.28 5.85 0.99 -2.39 115.31 122.94 1x1u h LEU 16 Ca 0.14 -0.26 0.00 0.00 0.84 0.00 0.00 57.88 58.60 1x1u h LEU 16 Cb 0.29 -0.14 -0.01 0.00 0.37 0.00 0.00 40.66 41.17 1x1u h LEU 16 CO 0.00 0.66 0.16 0.45 -0.34 0.00 0.00 178.44 179.36 1x1u h HIS 17 N 0.38 0.30 -0.98 1.25 3.86 -0.76 0.17 115.15 119.37 1x1u h HIS 17 Ca 0.10 0.01 0.09 0.00 -1.16 0.00 0.00 60.37 59.41 1x1u h HIS 17 Cb 0.35 -0.10 -0.07 0.00 1.06 0.00 0.00 27.41 28.65 1x1u h HIS 17 CO 0.02 0.20 0.63 1.96 0.86 0.00 0.00 177.93 181.60 1x1u h GLN 18 N 0.32 1.02 -0.24 2.45 4.20 -1.39 0.50 115.11 121.98 1x1u h GLN 18 Ca 0.09 -0.06 -0.06 0.00 0.06 0.00 0.00 58.65 58.68 1x1u h GLN 18 Cb -0.03 -0.23 -0.01 0.00 0.30 0.00 0.00 27.48 27.52 1x1u h GLN 18 CO -0.02 0.68 -0.07 1.15 -0.67 0.00 0.00 178.83 179.90 1x1u h THR 19 N 1.05 1.29 -0.68 -0.54 2.02 -0.86 -2.31 112.91 112.89 1x1u h THR 19 Ca 0.45 -1.09 0.01 0.00 0.77 0.00 0.00 66.41 66.55 1x1u h THR 19 Cb 0.34 1.52 -0.03 0.00 -1.74 0.00 0.00 68.15 68.23 1x1u h THR 19 CO -0.21 0.34 0.45 -0.07 0.37 0.00 0.00 175.52 176.40 1x1u h LEU 20 N 0.20 0.77 -0.24 2.58 3.38 0.58 0.40 115.31 122.98 1x1u h LEU 20 Ca 0.06 -0.02 0.05 0.00 0.09 0.00 0.00 57.88 58.07 1x1u h LEU 20 Cb 0.54 -0.19 -0.06 0.00 0.09 0.00 0.00 40.66 41.05 1x1u h LEU 20 CO 0.03 0.56 -0.13 0.50 0.09 0.00 0.00 178.44 179.49 1x1u h LYS 21 N 0.91 -0.10 -0.09 1.13 3.64 0.10 0.20 116.57 122.37 1x1u h LYS 21 Ca 0.25 0.01 -0.08 0.00 -1.27 0.00 0.00 60.65 59.56 1x1u h LYS 21 Cb -0.09 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 31.75 1x1u h LYS 21 CO -0.06 -0.06 -0.26 0.87 -2.27 0.00 0.00 179.45 177.67 1x1u h LYS 22 N -0.10 0.33 0.00 1.90 1.79 -1.09 -1.08 116.57 118.33 1x1u h LYS 22 Ca 0.13 -0.24 -0.04 0.00 -2.18 0.00 0.00 60.65 58.31 1x1u h LYS 22 Cb 0.29 0.04 -0.01 0.00 -1.58 0.00 0.00 32.23 30.98 1x1u h LYS 22 CO -0.30 0.86 -0.21 0.93 -1.08 0.00 0.00 179.45 179.64 1x1u h GLU 23 N -0.13 0.00 -0.14 3.15 4.39 -0.01 -3.16 114.58 118.68 1x1u h GLU 23 Ca -0.01 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.69 1x1u h GLU 23 Cb 0.88 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.53 1x1u h GLU 23 CO 0.06 0.21 0.00 1.28 -1.16 0.00 0.00 179.01 179.40 1x1u n LEU 24 N -4.21 2.45 -3.42 1.33 4.77 0.70 -4.85 117.00 113.76 1x1u n LEU 24 Ca -0.02 -1.30 -0.21 0.00 -0.03 0.00 0.00 56.01 54.44 1x1u n LEU 24 Cb 0.28 -0.09 0.08 0.00 -2.33 0.00 0.00 43.42 41.36 1x1u n LEU 24 CO 0.36 0.51 0.21 0.00 -1.33 0.00 0.00 177.39 177.15 1x1u n ALA 25 N 0.77 -1.37 -0.93 -1.18 0.00 -0.82 -4.87 120.51 112.11 1x1u n ALA 25 Ca 0.10 0.30 -0.30 0.00 0.00 0.00 0.00 53.44 53.54 1x1u n ALA 25 Cb 0.38 -4.72 0.16 0.00 0.00 0.00 0.00 19.45 15.27 1x1u n ALA 25 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1x1u s LEU 26 N -6.83 2.34 0.56 0.00 1.43 -0.47 -4.94 118.68 110.77 1x1u s LEU 26 Ca 0.45 1.78 -0.21 0.00 -1.03 0.00 0.00 54.13 55.13 1x1u s LEU 26 Cb -0.20 -4.15 -0.04 0.00 0.03 0.00 0.00 46.19 41.83 1x1u s LEU 26 CO 0.69 -2.96 1.32 -2.16 0.23 0.00 0.00 176.35 173.48 1x1u s PRO 27 N -4.75 3.08 0.49 1.29 0.04 -1.26 -4.88 135.00 129.01 1x1u s PRO 27 Ca 0.65 2.15 0.19 0.00 0.04 0.00 0.00 61.00 64.03 1x1u s PRO 27 Cb -0.21 -2.18 1.23 0.00 0.04 0.00 0.00 34.50 33.38 1x1u s PRO 27 CO 0.58 -1.21 2.02 0.93 0.04 0.00 0.00 177.00 179.36 1x1u h GLU 28 N 1.31 0.16 -0.13 4.56 4.39 -1.98 0.15 114.58 123.05 1x1u h GLU 28 Ca -0.51 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.18 1x1u h GLU 28 Cb 1.30 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 29.92 1x1u h GLU 28 CO 0.57 0.11 0.00 2.48 -1.16 0.00 0.00 179.01 181.00 1x1u n TYR 29 N -4.44 0.17 -1.59 4.33 0.18 -1.26 -4.95 117.16 109.59 1x1u n TYR 29 Ca 0.07 -0.08 -0.62 0.00 1.88 0.00 0.00 57.90 59.15 1x1u n TYR 29 Cb 0.42 0.00 -0.09 0.00 -0.38 0.00 0.00 39.34 39.29 1x1u n TYR 29 CO 0.00 0.00 0.00 0.98 -2.08 0.00 0.00 176.86 175.76 1x1u n TYR 30 N -0.12 1.43 0.52 -3.48 9.36 0.51 -4.82 117.16 120.57 1x1u n TYR 30 Ca 0.11 1.06 0.07 0.00 3.32 0.00 0.00 57.90 62.45 1x1u n TYR 30 Cb 0.17 -2.06 0.31 0.00 -0.63 0.00 0.00 39.34 37.14 1x1u n TYR 30 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 1x1u n GLY 31 N 3.27 -0.93 3.90 2.98 0.00 -1.26 -4.91 105.19 108.24 1x1u n GLY 31 Ca 0.27 -0.05 -0.25 0.00 0.00 0.00 0.00 46.02 45.98 1x1u n GLY 31 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1x1u n GLU 32 N -1.45 -3.90 -3.68 1.61 1.02 -1.26 -4.93 120.64 108.05 1x1u n GLU 32 Ca 0.04 0.48 -0.10 0.00 -0.02 0.00 0.00 57.16 57.56 1x1u n GLU 32 Cb 0.15 -4.82 -0.04 0.00 -0.02 0.00 0.00 31.44 26.71 1x1u n GLU 32 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1x1u s ASN 33 N -4.23 -0.24 0.42 1.62 2.20 -1.26 -4.98 114.94 108.48 1x1u s ASN 33 Ca 0.10 -0.39 0.19 0.00 -0.94 0.00 0.00 52.86 51.81 1x1u s ASN 33 Cb -0.05 0.51 1.11 0.00 -2.00 0.00 0.00 41.25 40.82 1x1u s ASN 33 CO 0.87 -0.93 1.85 -0.07 -2.94 0.00 0.00 177.10 175.88 1x1u h LEU 34 N 2.30 0.39 -0.49 3.54 3.38 -1.98 -0.42 115.31 122.02 1x1u h LEU 34 Ca -0.32 0.04 -0.17 0.00 0.09 0.00 0.00 57.88 57.52 1x1u h LEU 34 Cb 1.26 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.98 1x1u h LEU 34 CO 0.43 0.14 -0.64 0.44 0.09 0.00 0.00 178.44 178.90 1x1u h ASP 35 N 0.38 0.48 -0.34 -0.43 3.32 -1.98 -2.04 116.42 115.81 1x1u h ASP 35 Ca 0.48 -0.29 -0.16 0.00 0.02 0.00 0.00 57.03 57.08 1x1u h ASP 35 Cb 1.24 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 40.65 1x1u h ASP 35 CO -0.18 1.00 -0.40 0.00 -1.72 0.00 0.00 179.24 177.94 1x1u h ALA 36 N 1.00 0.59 -0.54 3.45 0.00 -1.49 -2.27 119.26 120.01 1x1u h ALA 36 Ca -0.01 -0.46 -0.09 0.00 0.00 0.00 0.00 54.91 54.35 1x1u h ALA 36 Cb 1.19 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.84 1x1u h ALA 36 CO 0.11 0.68 -0.03 1.25 0.00 0.00 0.00 179.25 181.26 1x1u h LEU 37 N 0.73 0.92 -0.22 0.00 5.85 -1.19 -0.02 115.31 121.39 1x1u h LEU 37 Ca 0.06 -0.26 -0.02 0.00 0.84 0.00 0.00 57.88 58.50 1x1u h LEU 37 Cb 0.99 -0.25 -0.01 0.00 0.37 0.00 0.00 40.66 41.76 1x1u h LEU 37 CO 0.10 1.00 0.07 -0.25 -0.34 0.00 0.00 178.44 179.02 1x1u h TRP 38 N 0.86 0.35 -0.17 1.25 2.91 -1.27 -0.57 115.95 119.31 1x1u h TRP 38 Ca 0.15 -0.03 0.02 0.00 1.13 0.00 0.00 58.89 60.16 1x1u h TRP 38 Cb 0.55 -0.10 -0.02 0.00 -0.51 0.00 0.00 29.16 29.08 1x1u h TRP 38 CO 0.03 0.41 0.04 0.22 -1.03 0.00 0.00 178.44 178.12 1x1u h ASP 39 N 0.19 0.03 -0.62 2.65 3.58 -1.18 -0.69 116.42 120.38 1x1u h ASP 39 Ca 0.07 0.02 -0.04 0.00 0.42 0.00 0.00 57.03 57.50 1x1u h ASP 39 Cb 0.22 0.02 -0.03 0.00 1.72 0.00 0.00 39.33 41.26 1x1u h ASP 39 CO -0.00 0.05 0.23 0.00 -2.88 0.00 0.00 179.24 176.63 1x1u h ALA 40 N 1.12 1.17 0.00 -0.78 0.00 -0.91 0.27 119.26 120.13 1x1u h ALA 40 Ca 0.08 -0.19 -0.10 0.00 0.00 0.00 0.00 54.91 54.69 1x1u h ALA 40 Cb 0.06 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.58 1x1u h ALA 40 CO -0.09 0.58 -0.48 -0.07 0.00 0.00 0.00 179.25 179.19 1x1u h LEU 41 N 0.95 0.00 -0.19 0.00 3.38 -0.72 0.29 115.31 119.03 1x1u h LEU 41 Ca 0.22 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.19 1x1u h LEU 41 Cb 0.23 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.98 1x1u h LEU 41 CO -0.01 0.48 -0.52 0.35 0.09 0.00 0.00 178.44 178.83 1x1u n THR 42 N -3.50 0.00 -2.40 0.22 -2.24 -0.30 -4.65 114.28 101.42 1x1u n THR 42 Ca 0.00 -0.24 -0.00 0.00 -2.27 0.00 0.00 64.05 61.54 1x1u n THR 42 Cb 0.60 1.04 0.00 0.00 -2.10 0.00 0.00 70.33 69.87 1x1u n THR 42 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1x1u n GLY 43 N 1.24 0.99 2.09 3.38 0.00 0.94 -4.98 105.19 108.84 1x1u n GLY 43 Ca 0.03 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.47 1x1u n GLY 43 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 173.32 175.19 1x1u n TRP 44 N 0.11 -3.06 -1.75 1.61 -0.00 -0.90 -4.86 117.44 108.60 1x1u n TRP 44 Ca -0.06 0.62 -0.37 0.00 -0.00 0.00 0.00 57.50 57.69 1x1u n TRP 44 Cb 0.96 1.78 0.06 0.00 -0.00 0.00 0.00 31.31 34.12 1x1u n TRP 44 CO 0.00 0.00 0.00 0.14 -0.00 0.00 0.00 177.69 177.83 1x1u s VAL 45 N -2.00 2.03 0.29 5.87 -7.23 0.98 -5.00 120.40 115.34 1x1u s VAL 45 Ca 0.00 0.02 -0.18 0.00 -1.81 0.00 0.00 61.98 60.01 1x1u s VAL 45 Cb 0.00 -3.01 -0.09 0.00 0.56 0.00 0.00 36.38 33.84 1x1u s VAL 45 CO 0.00 -0.00 0.75 -0.70 -0.31 0.00 0.00 175.10 174.84 1x1u s GLU 46 N -3.24 4.14 0.24 4.82 2.12 -1.26 -4.97 118.70 120.55 1x1u s GLU 46 Ca 0.79 0.80 0.11 0.00 0.36 0.00 0.00 54.97 57.04 1x1u s GLU 46 Cb -0.39 -2.62 -0.05 0.00 0.26 0.00 0.00 34.13 31.34 1x1u s GLU 46 CO 0.42 0.25 -0.17 0.71 -0.54 0.00 0.00 175.26 175.93 1x1u s TYR 47 N -1.79 2.40 0.45 5.30 2.02 -1.26 -4.19 117.35 120.28 1x1u s TYR 47 Ca 0.50 -0.31 -0.21 0.00 -0.37 0.00 0.00 57.07 56.67 1x1u s TYR 47 Cb -0.13 -1.11 -0.09 0.00 -0.40 0.00 0.00 41.96 40.23 1x1u s TYR 47 CO 0.19 0.61 1.02 -1.25 -1.57 0.00 0.00 175.55 174.55 1x1u s PRO 48 N -3.17 3.98 -0.18 -1.71 0.04 -1.26 -5.12 135.00 127.57 1x1u s PRO 48 Ca 0.27 1.36 -0.02 0.00 0.04 0.00 0.00 61.00 62.64 1x1u s PRO 48 Cb -0.07 -2.24 -0.01 0.00 0.04 0.00 0.00 34.50 32.23 1x1u s PRO 48 CO 0.14 -0.28 -0.09 -1.17 0.04 0.00 0.00 177.00 175.64 1x1u s LEU 49 N -3.19 2.75 -0.26 -3.56 2.96 -0.22 -5.04 118.68 112.12 1x1u s LEU 49 Ca 0.64 -0.39 -0.04 0.00 -0.22 0.00 0.00 54.13 54.12 1x1u s LEU 49 Cb -0.17 -1.66 0.01 0.00 0.50 0.00 0.00 46.19 44.87 1x1u s LEU 49 CO 0.21 0.05 -0.00 -0.69 -1.32 0.00 0.00 176.35 174.60 1x1u s VAL 50 N 1.02 3.41 -0.17 1.68 1.01 -1.26 -0.42 120.40 125.67 1x1u s VAL 50 Ca -0.01 -0.79 -0.02 0.00 0.00 0.00 0.00 61.98 61.17 1x1u s VAL 50 Cb -0.15 -2.71 -0.01 0.00 0.00 0.00 0.00 36.38 33.51 1x1u s VAL 50 CO -0.01 0.19 -0.10 -0.22 0.00 0.00 0.00 175.10 174.96 1x1u s LEU 51 N 1.42 2.79 -0.20 3.92 2.96 0.93 -1.02 118.68 129.48 1x1u s LEU 51 Ca 0.02 -0.35 -0.02 0.00 -0.22 0.00 0.00 54.13 53.56 1x1u s LEU 51 Cb -0.16 -1.66 0.00 0.00 0.50 0.00 0.00 46.19 44.87 1x1u s LEU 51 CO -0.01 0.09 -0.11 -0.70 -1.32 0.00 0.00 176.35 174.29 1x1u s GLU 52 N 0.82 3.21 -0.76 1.98 2.12 0.15 0.14 118.70 126.36 1x1u s GLU 52 Ca -0.03 -0.71 -0.06 0.00 0.36 0.00 0.00 54.97 54.53 1x1u s GLU 52 Cb -0.15 -2.81 0.19 0.00 0.26 0.00 0.00 34.13 31.63 1x1u s GLU 52 CO 0.01 -0.19 0.62 -0.46 -0.54 0.00 0.00 175.26 174.70 1x1u s TRP 53 N 1.36 3.63 0.46 5.30 -0.11 0.13 0.20 118.94 129.91 1x1u s TRP 53 Ca 0.05 -2.61 -0.24 0.00 1.22 0.00 0.00 56.10 54.52 1x1u s TRP 53 Cb -0.14 -3.39 -0.07 0.00 -1.50 0.00 0.00 33.47 28.37 1x1u s TRP 53 CO -0.07 -0.86 1.25 0.50 -4.62 0.00 0.00 176.95 173.15 1x1u s ARG 54 N -0.35 3.69 -0.99 5.86 3.52 -1.04 -3.15 118.95 126.49 1x1u s ARG 54 Ca 0.20 1.98 -0.27 0.00 -0.13 0.00 0.00 55.73 57.52 1x1u s ARG 54 Cb -0.15 -2.48 0.04 0.00 -1.56 0.00 0.00 34.95 30.80 1x1u s ARG 54 CO -0.07 -0.67 0.57 0.94 -0.81 0.00 0.00 175.30 175.26 1x1u n GLN 55 N -0.42 -0.44 -0.28 5.12 7.27 0.44 -2.72 117.38 126.35 1x1u n GLN 55 Ca 0.07 0.04 0.10 0.00 0.07 0.00 0.00 57.00 57.27 1x1u n GLN 55 Cb 0.46 -1.90 0.25 0.00 2.41 0.00 0.00 30.24 31.46 1x1u n GLN 55 CO 0.00 0.00 0.00 0.35 0.07 0.00 0.00 177.06 177.48 1x1u h PHE 56 N -1.59 0.51 -0.47 3.69 3.57 -1.66 -2.91 116.94 118.07 1x1u h PHE 56 Ca -0.60 0.04 0.07 0.00 3.53 0.00 0.00 57.97 61.01 1x1u h PHE 56 Cb 1.19 -0.10 -0.09 0.00 2.79 0.00 0.00 35.95 39.74 1x1u h PHE 56 CO 0.30 -0.04 -0.46 0.93 -2.23 0.00 0.00 178.31 176.81 1x1u h GLU 57 N 0.37 -0.29 -0.02 1.11 4.39 -1.92 -2.11 114.58 116.11 1x1u h GLU 57 Ca 0.49 0.02 0.00 0.00 0.34 0.00 0.00 59.36 60.21 1x1u h GLU 57 Cb 0.88 0.07 -0.00 0.00 -0.10 0.00 0.00 28.75 29.59 1x1u h GLU 57 CO -0.51 -0.20 -0.01 1.04 -1.16 0.00 0.00 179.01 178.18 1x1u n GLN 58 N -5.40 -0.01 -0.01 2.33 1.13 -1.10 -0.07 117.38 114.25 1x1u n GLN 58 Ca -0.00 0.94 0.19 0.00 -1.94 0.00 0.00 57.00 56.19 1x1u n GLN 58 Cb 0.35 -1.41 0.67 0.00 0.11 0.00 0.00 30.24 29.95 1x1u n GLN 58 CO 0.00 0.00 0.00 0.66 -1.44 0.00 0.00 177.06 176.28 1x1u h SER 59 N 0.00 0.05 -0.70 1.08 4.64 -1.07 0.43 113.55 117.98 1x1u h SER 59 Ca 0.00 0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 61.26 1x1u h SER 59 Cb 0.01 -0.01 -0.03 0.00 -0.31 0.00 0.00 62.40 62.06 1x1u h SER 59 CO -0.02 0.03 0.17 0.50 -0.87 0.00 0.00 176.83 176.64 1x1u h LYS 60 N 0.05 1.12 0.21 4.77 3.64 0.23 -0.39 116.57 126.21 1x1u h LYS 60 Ca 0.25 -0.26 -0.35 0.00 -1.27 0.00 0.00 60.65 59.02 1x1u h LYS 60 Cb 0.94 -0.15 0.02 0.00 -0.41 0.00 0.00 32.23 32.64 1x1u h LYS 60 CO -0.02 0.98 -1.64 1.96 -2.27 0.00 0.00 179.45 178.46 1x1u h GLN 61 N 1.06 0.45 -0.04 1.90 4.20 0.82 -3.31 115.11 120.19 1x1u h GLN 61 Ca 0.22 -0.77 0.01 0.00 0.06 0.00 0.00 58.65 58.17 1x1u h GLN 61 Cb 0.36 0.29 -0.00 0.00 0.30 0.00 0.00 27.48 28.43 1x1u h GLN 61 CO 0.00 1.37 0.03 -0.07 -0.67 0.00 0.00 178.83 179.49 1x1u h LEU 62 N 0.12 0.02 -9.50 1.46 3.38 -0.13 -3.42 115.31 107.24 1x1u h LEU 62 Ca -0.31 -0.00 -0.64 0.00 0.09 0.00 0.00 57.88 57.02 1x1u h LEU 62 Cb 2.13 -0.00 -0.11 0.00 0.09 0.00 0.00 40.66 42.76 1x1u h LEU 62 CO 0.22 0.01 -0.65 0.42 0.09 0.00 0.00 178.44 178.53 1x1u s THR 63 N -5.08 4.04 0.17 0.22 -4.23 -0.17 -4.82 115.64 105.77 1x1u s THR 63 Ca -0.05 -1.04 -0.23 0.00 -1.18 0.00 0.00 61.69 59.19 1x1u s THR 63 Cb 0.17 -2.95 0.07 0.00 1.34 0.00 0.00 72.50 71.14 1x1u s THR 63 CO 0.68 0.08 1.58 -0.33 -0.54 0.00 0.00 174.62 176.08 1x1u h GLU 64 N 3.27 -0.21 0.00 3.99 5.08 -1.82 -3.43 114.58 121.47 1x1u h GLU 64 Ca -0.48 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 57.90 1x1u h GLU 64 Cb 1.17 0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.47 1x1u h GLU 64 CO 0.60 -0.14 0.00 0.27 -1.00 0.00 0.00 179.01 178.74 1x1u n ASN 65 N -5.42 0.00 0.28 1.42 0.23 -1.26 -4.97 115.26 105.53 1x1u n ASN 65 Ca 0.02 -0.18 0.19 0.00 -0.53 0.00 0.00 54.58 54.08 1x1u n ASN 65 Cb 0.35 0.00 1.01 0.00 -2.08 0.00 0.00 39.78 39.06 1x1u n ASN 65 CO 0.00 0.00 0.00 1.23 -0.93 0.00 0.00 177.26 177.56 1x1u h GLY 66 N 0.00 0.00 0.95 4.83 0.00 -1.91 -2.83 103.07 104.11 1x1u h GLY 66 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 47.30 1x1u h GLY 66 CO 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 176.54 176.28 1x1u h ALA 67 N 1.99 -0.72 -0.76 3.60 0.00 -1.88 0.50 119.26 121.99 1x1u h ALA 67 Ca 0.00 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 54.72 1x1u h ALA 67 Cb 0.01 0.28 -0.04 0.00 0.00 0.00 0.00 17.79 18.04 1x1u h ALA 67 CO 0.00 -0.87 0.40 1.49 0.00 0.00 0.00 179.25 180.27 1x1u h GLU 68 N -0.78 1.07 -0.52 0.00 4.57 -1.88 -1.85 114.58 115.18 1x1u h GLU 68 Ca -0.07 -0.13 0.06 0.00 -1.18 0.00 0.00 59.36 58.03 1x1u h GLU 68 Cb 0.58 -0.20 -0.05 0.00 -0.16 0.00 0.00 28.75 28.91 1x1u h GLU 68 CO 0.12 0.81 0.24 0.77 -1.18 0.00 0.00 179.01 179.77 1x1u h SER 69 N 1.05 0.33 -0.64 1.04 0.02 -1.40 0.39 113.55 114.33 1x1u h SER 69 Ca 0.27 0.04 -0.03 0.00 -0.84 0.00 0.00 61.79 61.23 1x1u h SER 69 Cb 0.06 -0.02 -0.03 0.00 0.14 0.00 0.00 62.40 62.55 1x1u h SER 69 CO -0.04 0.22 0.29 0.58 -1.14 0.00 0.00 176.83 176.75 1x1u h VAL 70 N 0.47 1.22 -0.59 2.27 2.07 -0.57 -2.38 116.25 118.75 1x1u h VAL 70 Ca 0.24 -0.65 -0.09 0.00 0.82 0.00 0.00 66.70 67.02 1x1u h VAL 70 Cb 0.19 0.47 -0.02 0.00 -1.52 0.00 0.00 31.29 30.40 1x1u h VAL 70 CO -0.19 0.27 0.01 0.25 0.02 0.00 0.00 177.57 177.93 1x1u h LEU 71 N 0.89 1.00 -0.39 2.57 5.85 -0.52 -2.75 115.31 121.96 1x1u h LEU 71 Ca 0.22 -0.30 0.06 0.00 0.84 0.00 0.00 57.88 58.70 1x1u h LEU 71 Cb 0.14 -0.27 -0.05 0.00 0.37 0.00 0.00 40.66 40.85 1x1u h LEU 71 CO -0.02 1.06 0.09 1.56 -0.34 0.00 0.00 178.44 180.78 1x1u h GLN 72 N 0.92 0.21 -0.43 1.25 1.08 0.06 -0.12 115.11 118.08 1x1u h GLN 72 Ca 0.17 -0.01 0.06 0.00 -1.45 0.00 0.00 58.65 57.42 1x1u h GLN 72 Cb 0.53 -0.05 -0.05 0.00 -0.05 0.00 0.00 27.48 27.86 1x1u h GLN 72 CO 0.03 0.14 0.11 0.28 -0.95 0.00 0.00 178.83 178.44 1x1u h VAL 73 N 0.22 0.81 -0.83 -0.54 2.07 -1.22 0.80 116.25 117.56 1x1u h VAL 73 Ca 0.19 -0.09 -0.01 0.00 0.82 0.00 0.00 66.70 67.62 1x1u h VAL 73 Cb 0.22 0.53 -0.04 0.00 -1.52 0.00 0.00 31.29 30.48 1x1u h VAL 73 CO -0.24 0.05 0.50 -0.26 0.02 0.00 0.00 177.57 177.64 1x1u h PHE 74 N 0.26 1.10 0.11 1.57 0.04 -1.10 0.18 116.94 119.10 1x1u h PHE 74 Ca 0.21 -0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.97 1x1u h PHE 74 Cb 0.23 -0.36 0.00 0.00 2.20 0.00 0.00 35.95 38.02 1x1u h PHE 74 CO -0.18 0.73 -0.05 0.00 -0.60 0.00 0.00 178.31 178.20 1x1u h ARG 75 N 1.15 -0.14 -0.91 1.51 3.08 0.23 -1.52 114.38 117.77 1x1u h ARG 75 Ca 0.30 0.01 0.06 0.00 0.07 0.00 0.00 59.98 60.42 1x1u h ARG 75 Cb -0.04 0.03 -0.06 0.00 0.08 0.00 0.00 29.97 29.98 1x1u h ARG 75 CO -0.06 0.29 0.59 0.93 -1.07 0.00 0.00 179.97 180.66 1x1u h GLU 76 N -0.65 1.03 -0.56 0.04 5.08 0.71 -0.07 114.58 120.16 1x1u h GLU 76 Ca -0.02 -0.06 -0.01 0.00 -1.00 0.00 0.00 59.36 58.27 1x1u h GLU 76 Cb 0.51 -0.23 -0.03 0.00 0.50 0.00 0.00 28.75 29.50 1x1u h GLU 76 CO 0.03 0.68 0.29 0.00 -1.00 0.00 0.00 179.01 179.01 1x1u h ALA 77 N 1.50 0.72 -0.46 3.43 0.00 -0.60 0.95 119.26 124.79 1x1u h ALA 77 Ca 0.38 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 55.18 1x1u h ALA 77 Cb 0.15 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 1x1u h ALA 77 CO -0.14 0.25 0.25 -0.22 0.00 0.00 0.00 179.25 179.39 1x1u h LYS 78 N 0.75 0.65 -0.21 0.00 3.11 -0.14 -1.87 116.57 118.87 1x1u h LYS 78 Ca 0.19 -0.08 -0.07 0.00 -2.81 0.00 0.00 60.65 57.88 1x1u h LYS 78 Cb 0.07 -0.13 -0.01 0.00 -1.00 0.00 0.00 32.23 31.16 1x1u h LYS 78 CO -0.03 0.52 -0.17 0.00 -2.81 0.00 0.00 179.45 176.96 1x1u h ALA 79 N 1.09 1.32 0.00 5.00 0.00 -0.78 -2.03 119.26 123.86 1x1u h ALA 79 Ca 0.16 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1x1u h ALA 79 Cb 0.07 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.75 1x1u h ALA 79 CO -0.02 0.45 0.00 1.49 0.00 0.00 0.00 179.25 181.17 1x1u h GLU 80 N 0.32 0.00 0.00 0.00 4.57 -0.02 -3.45 114.58 116.00 1x1u h GLU 80 Ca 0.06 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.24 1x1u h GLU 80 Cb 0.50 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.09 1x1u h GLU 80 CO 0.03 0.00 0.00 0.41 -1.18 0.00 0.00 179.01 178.27 1x1u n GLY 81 N -0.80 1.58 3.76 1.92 0.00 -0.77 -5.07 105.19 105.81 1x1u n GLY 81 Ca -0.01 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.60 1x1u n GLY 81 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1x1u s ALA 82 N -1.17 3.65 -1.37 4.61 0.00 -0.89 -4.86 121.76 121.73 1x1u s ALA 82 Ca 0.00 1.52 -0.15 0.00 0.00 0.00 0.00 51.96 53.34 1x1u s ALA 82 Cb 0.00 -3.61 0.07 0.00 0.00 0.00 0.00 23.12 19.58 1x1u s ALA 82 CO 0.00 -0.96 1.97 -3.47 0.00 0.00 0.00 175.76 173.31 1x1u n ASP 83 N 1.49 4.45 -4.50 0.00 2.03 -1.26 -4.36 116.55 114.40 1x1u n ASP 83 Ca 0.05 -2.91 -0.34 0.00 0.52 0.00 0.00 54.79 52.12 1x1u n ASP 83 Cb 0.39 -1.66 -0.12 0.00 -0.72 0.00 0.00 41.12 39.00 1x1u n ASP 83 CO 0.00 0.00 0.00 -0.63 -1.92 0.00 0.00 177.20 174.65 1x1u s ILE 84 N 3.12 3.80 -0.19 5.18 -1.09 -1.26 -1.06 121.20 129.70 1x1u s ILE 84 Ca 0.48 -0.40 -0.01 0.00 -2.23 0.00 0.00 60.65 58.49 1x1u s ILE 84 Cb 0.09 -2.64 0.00 0.00 -1.58 0.00 0.00 42.46 38.33 1x1u s ILE 84 CO -0.02 0.51 -0.12 -0.89 -1.23 0.00 0.00 174.94 173.19 1x1u s THR 85 N 0.19 2.73 -0.27 2.92 2.01 0.44 -4.91 115.64 118.75 1x1u s THR 85 Ca -0.03 -0.72 -0.09 0.00 0.31 0.00 0.00 61.69 61.17 1x1u s THR 85 Cb -0.14 -2.20 -0.03 0.00 0.01 0.00 0.00 72.50 70.15 1x1u s THR 85 CO 0.03 0.48 0.11 -0.63 -0.69 0.00 0.00 174.62 173.93 1x1u s ILE 86 N 1.30 4.58 -0.31 1.82 -1.09 -1.26 -0.05 121.20 126.19 1x1u s ILE 86 Ca 0.04 -0.17 -0.10 0.00 -2.23 0.00 0.00 60.65 58.19 1x1u s ILE 86 Cb -0.14 -3.20 -0.01 0.00 -1.58 0.00 0.00 42.46 37.53 1x1u s ILE 86 CO -0.07 0.25 0.15 -0.63 -1.23 0.00 0.00 174.94 173.41 1x1u s ILE 87 N 1.64 4.61 -0.59 2.92 1.09 0.37 -4.98 121.20 126.26 1x1u s ILE 87 Ca 0.06 -0.40 -0.12 0.00 -1.10 0.00 0.00 60.65 59.09 1x1u s ILE 87 Cb -0.16 -3.34 0.15 0.00 -1.06 0.00 0.00 42.46 38.05 1x1u s ILE 87 CO 0.06 0.08 0.50 -0.76 -0.10 0.00 0.00 174.94 174.72 1x1u s LEU 88 N 1.62 6.04 0.00 2.97 1.43 -1.26 0.17 118.68 129.65 1x1u s LEU 88 Ca 0.05 -2.17 0.10 0.00 -1.03 0.00 0.00 54.13 51.07 1x1u s LEU 88 Cb -0.17 -2.10 0.08 0.00 0.03 0.00 0.00 46.19 44.03 1x1u s LEU 88 CO 0.06 -0.68 0.80 -0.24 0.23 0.00 0.00 176.35 176.53