#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1yel s ALA 2 N 0.00 -1.68 -0.59 3.04 0.00 -1.26 -5.10 121.76 116.17 1yel s ALA 2 Ca 0.00 0.13 -0.04 0.00 0.00 0.00 0.00 51.96 52.05 1yel s ALA 2 Cb 0.00 -2.39 0.15 0.00 0.00 0.00 0.00 23.12 20.88 1yel s ALA 2 CO 0.00 -2.01 0.42 -0.51 0.00 0.00 0.00 175.76 173.65 1yel s ASP 3 N 2.13 5.37 0.10 0.00 1.11 -1.26 -4.87 116.67 119.26 1yel s ASP 3 Ca 0.13 -2.64 0.24 0.00 0.18 0.00 0.00 52.55 50.46 1yel s ASP 3 Cb -0.10 -1.88 0.35 0.00 1.07 0.00 0.00 42.92 42.36 1yel s ASP 3 CO -0.16 -0.43 1.32 0.41 1.18 0.00 0.00 175.17 177.49 1yel n THR 4 N 3.80 0.31 0.00 -1.27 -1.04 -1.26 -4.77 114.28 110.05 1yel n THR 4 Ca 0.05 -0.24 0.00 0.00 -2.04 0.00 0.00 64.05 61.82 1yel n THR 4 Cb 0.39 -0.08 0.00 0.00 -1.82 0.00 0.00 70.33 68.82 1yel n THR 4 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1yel n GLY 5 N 1.36 1.01 3.71 3.41 0.00 -1.26 -4.82 105.19 108.59 1yel n GLY 5 Ca 0.03 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.67 1yel n GLY 5 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1yel s GLU 6 N 0.90 4.34 0.01 1.61 -1.05 -1.26 -4.28 118.70 118.97 1yel s GLU 6 Ca 0.00 0.57 0.08 0.00 -0.15 0.00 0.00 54.97 55.47 1yel s GLU 6 Cb 0.00 -3.46 -0.03 0.00 -0.44 0.00 0.00 34.13 30.20 1yel s GLU 6 CO 0.00 0.08 -0.23 0.14 0.95 0.00 0.00 175.26 176.19 1yel s VAL 7 N 0.85 2.32 0.05 1.83 -7.23 0.53 -4.92 120.40 113.83 1yel s VAL 7 Ca 0.29 -1.17 0.07 0.00 -1.81 0.00 0.00 61.98 59.36 1yel s VAL 7 Cb -0.16 -1.88 -0.03 0.00 0.56 0.00 0.00 36.38 34.87 1yel s VAL 7 CO 0.12 0.47 -0.19 0.00 -0.31 0.00 0.00 175.10 175.20 1yel s GLN 8 N -0.97 2.02 0.02 4.82 -2.07 -1.26 0.17 119.66 122.39 1yel s GLN 8 Ca 0.11 -1.01 -0.01 0.00 -1.82 0.00 0.00 55.36 52.64 1yel s GLN 8 Cb -0.10 -2.17 -0.02 0.00 -1.09 0.00 0.00 33.01 29.63 1yel s GLN 8 CO 0.01 0.53 -0.02 0.12 -1.32 0.00 0.00 175.29 174.62 1yel s PHE 9 N -0.94 0.24 0.04 9.60 5.36 -0.23 -4.98 117.98 127.06 1yel s PHE 9 Ca 0.15 -0.49 0.06 0.00 -0.96 0.00 0.00 56.93 55.69 1yel s PHE 9 Cb -0.10 -0.18 -0.02 0.00 -0.34 0.00 0.00 43.02 42.38 1yel s PHE 9 CO 0.06 -0.19 -0.19 0.00 -1.46 0.00 0.00 175.22 173.43 1yel s MET 10 N -1.43 1.28 -0.07 10.12 0.23 -1.26 -0.62 119.30 127.56 1yel s MET 10 Ca -0.16 -0.86 -0.17 0.00 -1.03 0.00 0.00 55.69 53.48 1yel s MET 10 Cb -0.10 -1.35 0.04 0.00 -1.53 0.00 0.00 34.83 31.89 1yel s MET 10 CO -0.01 0.35 0.39 -1.59 -2.03 0.00 0.00 175.02 172.13 1yel s LYS 11 N -1.07 0.65 0.41 3.16 -2.85 -1.15 -5.05 119.74 113.85 1yel s LYS 11 Ca 0.06 0.15 -0.23 0.00 -1.00 0.00 0.00 55.97 54.95 1yel s LYS 11 Cb -0.08 0.30 -0.09 0.00 -2.06 0.00 0.00 37.83 35.89 1yel s LYS 11 CO 0.01 -0.15 1.02 -2.14 0.10 0.00 0.00 175.35 174.19 1yel s PRO 12 N -0.72 4.14 -0.11 1.78 0.02 -1.26 -3.75 135.00 135.10 1yel s PRO 12 Ca -0.08 1.41 -0.02 0.00 0.02 0.00 0.00 61.00 62.32 1yel s PRO 12 Cb -0.04 -2.43 -0.03 0.00 0.02 0.00 0.00 34.50 32.03 1yel s PRO 12 CO 0.04 -0.14 -0.03 -0.06 -0.33 0.00 0.00 177.00 176.48 1yel s PHE 13 N -1.79 3.06 -0.29 6.54 0.40 -1.26 -5.05 117.98 119.59 1yel s PHE 13 Ca 0.60 -0.02 -0.05 0.00 -0.60 0.00 0.00 56.93 56.85 1yel s PHE 13 Cb -0.19 -1.84 0.02 0.00 0.51 0.00 0.00 43.02 41.52 1yel s PHE 13 CO 0.23 0.25 0.05 0.42 0.70 0.00 0.00 175.22 176.87 1yel s ILE 14 N -0.38 3.68 -0.70 0.64 1.09 -1.26 -4.10 121.20 120.18 1yel s ILE 14 Ca 0.07 -0.84 0.11 0.00 -1.10 0.00 0.00 60.65 58.88 1yel s ILE 14 Cb -0.12 -2.93 0.10 0.00 -1.06 0.00 0.00 42.46 38.45 1yel s ILE 14 CO 0.02 0.06 1.32 -0.24 -0.10 0.00 0.00 174.94 176.01 1yel n SER 15 N 4.81 0.24 0.12 3.58 2.88 -1.26 -0.67 113.62 123.31 1yel n SER 15 Ca -0.15 0.60 -0.01 0.00 -1.33 0.00 0.00 58.87 57.98 1yel n SER 15 Cb 0.47 -0.63 0.05 0.00 -0.75 0.00 0.00 64.21 63.35 1yel n SER 15 CO 0.00 0.00 0.00 -0.33 -1.23 0.00 0.00 175.04 173.48 1yel h GLU 16 N 0.00 0.00 0.00 -1.46 5.08 -2.00 -3.08 114.58 113.12 1yel h GLU 16 Ca 0.00 0.00 -0.25 0.00 -1.00 0.00 0.00 59.36 58.11 1yel h GLU 16 Cb 0.06 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.26 1yel h GLU 16 CO 0.00 0.69 -1.93 1.63 -1.00 0.00 0.00 179.01 178.40 1yel n LYS 17 N -3.44 1.03 0.00 2.33 4.01 0.15 -4.39 118.16 117.86 1yel n LYS 17 Ca 0.00 0.05 0.08 0.00 -0.51 0.00 0.00 58.31 57.94 1yel n LYS 17 Cb 0.75 -1.33 0.49 0.00 -0.51 0.00 0.00 35.03 34.42 1yel n LYS 17 CO 0.00 0.00 0.00 -1.13 -1.11 0.00 0.00 177.40 175.16 1yel n SER 18 N -2.77 0.00 0.11 4.39 3.41 -0.04 -1.81 113.62 116.90 1yel n SER 18 Ca -0.26 -1.06 -0.04 0.00 -0.26 0.00 0.00 58.87 57.25 1yel n SER 18 Cb 0.86 0.00 0.08 0.00 -0.26 0.00 0.00 64.21 64.90 1yel n SER 18 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 1yel h SER 19 N 0.00 0.09 0.00 4.04 4.64 -1.74 -3.40 113.55 117.18 1yel h SER 19 Ca 0.00 -0.06 -0.00 0.00 -0.47 0.00 0.00 61.79 61.26 1yel h SER 19 Cb 0.00 -0.03 -0.00 0.00 -0.31 0.00 0.00 62.40 62.06 1yel h SER 19 CO 0.00 0.78 -1.00 1.17 -0.87 0.00 0.00 176.83 176.91 1yel n LYS 20 N -3.72 0.00 -4.14 4.77 3.00 -0.97 -4.70 118.16 112.40 1yel n LYS 20 Ca -0.02 0.00 -0.15 0.00 -0.00 0.00 0.00 58.31 58.14 1yel n LYS 20 Cb 0.70 -0.90 -0.13 0.00 0.00 0.00 0.00 35.03 34.71 1yel n LYS 20 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.40 175.86 1yel s SER 21 N -4.21 0.93 -0.35 3.14 1.04 -0.75 -4.21 113.70 109.30 1yel s SER 21 Ca -0.00 -0.40 -0.19 0.00 0.48 0.00 0.00 55.95 55.84 1yel s SER 21 Cb 0.00 -0.02 -0.00 0.00 0.10 0.00 0.00 66.02 66.10 1yel s SER 21 CO 0.00 -0.08 0.59 -0.22 0.98 0.00 0.00 173.24 174.50 1yel s LEU 22 N -1.06 4.28 -0.12 2.42 0.20 0.64 -3.56 118.68 121.48 1yel s LEU 22 Ca -0.04 0.10 -0.28 0.00 0.69 0.00 0.00 54.13 54.61 1yel s LEU 22 Cb -0.07 -2.71 -0.02 0.00 -0.43 0.00 0.00 46.19 42.97 1yel s LEU 22 CO 0.00 -0.54 0.92 -1.83 -0.29 0.00 0.00 176.35 174.62 1yel s GLU 23 N 2.57 4.38 -0.29 1.98 -1.05 -1.26 -0.54 118.70 124.50 1yel s GLU 23 Ca 0.22 1.22 -0.11 0.00 -0.15 0.00 0.00 54.97 56.15 1yel s GLU 23 Cb -0.15 -3.54 -0.04 0.00 -0.44 0.00 0.00 34.13 29.95 1yel s GLU 23 CO 0.14 -0.28 0.20 0.42 0.95 0.00 0.00 175.26 176.69 1yel s ILE 24 N 1.92 5.29 0.47 1.83 -1.09 -0.66 -5.00 121.20 123.95 1yel s ILE 24 Ca 0.44 0.10 -0.24 0.00 -2.23 0.00 0.00 60.65 58.72 1yel s ILE 24 Cb -0.18 -3.55 -0.08 0.00 -1.58 0.00 0.00 42.46 37.07 1yel s ILE 24 CO 0.16 0.21 1.34 -2.65 -1.23 0.00 0.00 174.94 172.78 1yel n PRO 25 N 5.06 1.97 -0.32 2.79 -0.02 -1.26 -4.19 135.00 139.03 1yel n PRO 25 Ca -0.14 0.71 0.10 0.00 -2.02 0.00 0.00 63.50 62.15 1yel n PRO 25 Cb 0.52 -2.52 0.27 0.00 -0.02 0.00 0.00 33.50 31.75 1yel n PRO 25 CO 0.00 0.00 0.00 1.25 1.98 0.00 0.00 175.50 178.73 1yel h LEU 26 N 1.96 0.58 -1.60 2.45 5.85 -1.97 -0.97 115.31 121.60 1yel h LEU 26 Ca -0.50 0.11 0.03 0.00 0.84 0.00 0.00 57.88 58.36 1yel h LEU 26 Cb 1.29 0.01 -0.03 0.00 0.37 0.00 0.00 40.66 42.31 1yel h LEU 26 CO 0.59 0.20 0.32 1.23 -0.34 0.00 0.00 178.44 180.44 1yel h GLY 27 N 0.63 0.60 1.13 3.75 0.00 -1.95 0.26 103.07 107.49 1yel h GLY 27 Ca 0.52 -0.21 -0.08 0.00 0.00 0.00 0.00 47.33 47.57 1yel h GLY 27 CO -0.40 0.18 -1.07 -2.75 0.00 0.00 0.00 176.54 172.50 1yel h PHE 28 N 0.53 0.00 -0.13 5.60 3.57 -1.59 -3.31 116.94 121.61 1yel h PHE 28 Ca 0.19 0.00 -0.14 0.00 3.53 0.00 0.00 57.97 61.56 1yel h PHE 28 Cb 0.12 0.00 0.00 0.00 2.79 0.00 0.00 35.95 38.86 1yel h PHE 28 CO -0.00 0.27 -0.45 -0.97 -2.23 0.00 0.00 178.31 174.93 1yel h ASN 29 N 0.00 0.62 0.17 0.41 -1.24 -0.04 -2.97 115.58 112.53 1yel h ASN 29 Ca -0.07 -0.61 0.00 0.00 0.71 0.00 0.00 56.30 56.33 1yel h ASN 29 Cb 1.27 -0.18 0.00 0.00 0.73 0.00 0.00 38.32 40.13 1yel h ASN 29 CO 0.02 1.13 0.00 -0.33 -1.29 0.00 0.00 177.43 176.96 1yel h GLU 30 N 0.15 0.00 0.00 6.67 5.08 -0.68 -2.39 114.58 123.41 1yel h GLU 30 Ca -0.02 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.20 1yel h GLU 30 Cb 1.08 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.31 1yel h GLU 30 CO 0.10 0.00 -0.65 -0.92 -1.00 0.00 0.00 179.01 176.53 1yel h TYR 31 N 0.00 0.00 -1.46 4.33 5.03 -1.61 -3.41 116.97 119.86 1yel h TYR 31 Ca 0.00 0.00 -0.44 0.00 2.58 0.00 0.00 58.73 60.87 1yel h TYR 31 Cb 0.09 0.00 -0.30 0.00 1.55 0.00 0.00 36.73 38.07 1yel h TYR 31 CO 0.00 0.65 -0.86 1.97 -1.32 0.00 0.00 178.16 178.60 1yel n PHE 32 N -3.37 -1.61 -1.67 -3.82 -1.74 -0.90 -5.11 117.46 99.25 1yel n PHE 32 Ca 0.01 -2.82 -0.44 0.00 -0.56 0.00 0.00 57.45 53.63 1yel n PHE 32 Cb 0.75 0.45 -0.02 0.00 1.52 0.00 0.00 39.48 42.18 1yel n PHE 32 CO 0.00 0.00 0.00 -0.35 -0.56 0.00 0.00 176.76 175.85 1yel n PRO 33 N 1.90 1.97 -3.74 3.97 -0.04 -1.26 -5.00 135.00 132.81 1yel n PRO 33 Ca 0.19 0.70 -0.10 0.00 -0.04 0.00 0.00 63.50 64.25 1yel n PRO 33 Cb 0.55 -2.31 -0.06 0.00 -0.04 0.00 0.00 33.50 31.65 1yel n PRO 33 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1yel s ALA 34 N -0.41 -0.62 0.33 0.55 0.00 -1.26 -5.13 121.76 115.22 1yel s ALA 34 Ca 0.64 -0.31 -0.29 0.00 0.00 0.00 0.00 51.96 52.00 1yel s ALA 34 Cb -0.64 0.64 -0.12 0.00 0.00 0.00 0.00 23.12 23.00 1yel s ALA 34 CO 0.54 -0.61 1.45 -2.30 0.00 0.00 0.00 175.76 174.84 1yel n PRO 35 N -0.17 2.44 -2.12 0.00 -0.02 -1.26 -4.88 135.00 128.99 1yel n PRO 35 Ca -0.15 0.86 -0.43 0.00 -2.02 0.00 0.00 63.50 61.77 1yel n PRO 35 Cb 0.63 -2.55 -0.03 0.00 -0.02 0.00 0.00 33.50 31.53 1yel n PRO 35 CO 0.00 0.00 0.00 -0.59 1.98 0.00 0.00 175.50 176.89 1yel s PHE 36 N -0.67 2.15 0.38 6.00 -0.71 -1.26 -4.97 117.98 118.91 1yel s PHE 36 Ca 0.59 0.49 -0.02 0.00 -1.04 0.00 0.00 56.93 56.95 1yel s PHE 36 Cb -0.53 -3.90 -0.04 0.00 -1.21 0.00 0.00 43.02 37.34 1yel s PHE 36 CO 0.57 -3.08 0.62 -1.25 -1.34 0.00 0.00 175.22 170.74 1yel s PRO 37 N 4.32 3.52 -0.19 1.99 0.04 -1.26 -5.00 135.00 138.42 1yel s PRO 37 Ca 0.70 -0.12 0.14 0.00 0.04 0.00 0.00 61.00 61.76 1yel s PRO 37 Cb -0.27 -2.57 -0.24 0.00 0.04 0.00 0.00 34.50 31.46 1yel s PRO 37 CO 0.27 0.05 0.10 -0.89 0.04 0.00 0.00 177.00 176.57 1yel n ILE 38 N -1.81 1.44 -4.05 0.56 -0.00 -1.26 -4.41 119.36 109.83 1yel n ILE 38 Ca -0.03 -0.80 -0.11 0.00 -0.00 0.00 0.00 62.75 61.81 1yel n ILE 38 Cb 0.56 -0.70 -0.11 0.00 -0.00 0.00 0.00 39.64 39.38 1yel n ILE 38 CO 0.00 0.00 0.00 -0.89 -0.00 0.00 0.00 176.55 175.66 1yel s THR 39 N -2.51 0.39 0.07 1.39 2.01 -1.26 -4.00 115.64 111.73 1yel s THR 39 Ca -0.13 -1.18 -0.10 0.00 0.31 0.00 0.00 61.69 60.58 1yel s THR 39 Cb 0.07 -0.69 0.01 0.00 0.01 0.00 0.00 72.50 71.90 1yel s THR 39 CO 0.79 -0.52 0.23 -0.69 -0.69 0.00 0.00 174.62 173.74 1yel s VAL 40 N -1.86 0.12 -0.02 3.82 1.01 0.14 -4.82 120.40 118.79 1yel s VAL 40 Ca -0.08 -0.96 0.08 0.00 0.00 0.00 0.00 61.98 61.01 1yel s VAL 40 Cb -0.07 -1.14 -0.02 0.00 0.00 0.00 0.00 36.38 35.15 1yel s VAL 40 CO -0.01 -0.53 -0.25 -1.81 0.00 0.00 0.00 175.10 172.49 1yel s ASP 41 N -2.50 3.15 -0.17 3.32 1.01 0.58 -0.01 116.67 122.05 1yel s ASP 41 Ca 0.00 -0.46 -0.03 0.00 0.71 0.00 0.00 52.55 52.78 1yel s ASP 41 Cb 0.02 -0.38 -0.02 0.00 1.01 0.00 0.00 42.92 43.55 1yel s ASP 41 CO -0.08 0.32 -0.07 -0.76 0.21 0.00 0.00 175.17 174.79 1yel s LEU 42 N -0.69 2.96 0.03 1.23 1.43 0.12 -1.22 118.68 122.54 1yel s LEU 42 Ca 0.10 -0.29 0.00 0.00 -1.03 0.00 0.00 54.13 52.92 1yel s LEU 42 Cb -0.10 -1.72 -0.04 0.00 0.03 0.00 0.00 46.19 44.37 1yel s LEU 42 CO -0.01 0.10 0.12 -0.76 0.23 0.00 0.00 176.35 176.04 1yel s LEU 43 N 0.77 4.04 -0.08 1.79 2.01 0.45 -0.55 118.68 127.11 1yel s LEU 43 Ca -0.03 0.16 0.01 0.00 0.01 0.00 0.00 54.13 54.28 1yel s LEU 43 Cb -0.15 -2.52 -0.03 0.00 0.01 0.00 0.00 46.19 43.51 1yel s LEU 43 CO 0.02 0.22 -0.10 -0.62 1.01 0.00 0.00 176.35 176.88 1yel s ASP 44 N -2.10 4.38 0.32 2.29 2.15 0.11 -0.33 116.67 123.49 1yel s ASP 44 Ca 0.28 -0.14 0.25 0.00 0.43 0.00 0.00 52.55 53.37 1yel s ASP 44 Cb -0.12 -1.23 1.12 0.00 -0.30 0.00 0.00 42.92 42.38 1yel s ASP 44 CO 0.20 0.30 1.75 0.22 -0.17 0.00 0.00 175.17 177.47 1yel h TYR 45 N 5.71 0.00 0.00 -5.34 3.20 -1.77 -1.37 116.97 117.40 1yel h TYR 45 Ca -0.42 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.45 1yel h TYR 45 Cb 1.18 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.45 1yel h TYR 45 CO 0.53 0.00 -1.19 0.45 -1.64 0.00 0.00 178.16 176.31 1yel n SER 46 N -2.37 0.60 0.00 -2.11 2.88 -1.26 -4.97 113.62 106.40 1yel n SER 46 Ca 0.01 -0.38 0.00 0.00 -1.33 0.00 0.00 58.87 57.17 1yel n SER 46 Cb 0.19 1.07 0.00 0.00 -0.75 0.00 0.00 64.21 64.72 1yel n SER 46 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1yel n GLY 47 N 1.39 1.21 3.75 0.46 0.00 -0.52 -5.14 105.19 106.35 1yel n GLY 47 Ca 0.01 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.72 1yel n GLY 47 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1yel s ARG 48 N 0.00 2.08 -0.15 1.61 3.00 -1.25 -4.77 118.95 119.48 1yel s ARG 48 Ca 0.00 1.29 -0.12 0.00 0.00 0.00 0.00 55.73 56.90 1yel s ARG 48 Cb 0.00 -1.87 0.04 0.00 0.00 0.00 0.00 34.95 33.12 1yel s ARG 48 CO 0.00 -1.79 0.39 -1.54 0.00 0.00 0.00 175.30 172.36 1yel s SER 49 N -3.12 -0.43 -0.02 0.23 1.04 -1.26 0.05 113.70 110.18 1yel s SER 49 Ca 0.63 0.81 0.03 0.00 0.48 0.00 0.00 55.95 57.90 1yel s SER 49 Cb -0.19 0.77 -0.00 0.00 0.10 0.00 0.00 66.02 66.70 1yel s SER 49 CO 0.54 -0.15 -0.11 0.26 0.98 0.00 0.00 173.24 174.76 1yel s TRP 50 N 0.58 1.12 -0.19 5.02 0.51 0.29 -4.99 118.94 121.27 1yel s TRP 50 Ca -0.03 -0.27 -0.17 0.00 -2.12 0.00 0.00 56.10 53.51 1yel s TRP 50 Cb -0.05 -0.76 -0.04 0.00 -0.81 0.00 0.00 33.47 31.81 1yel s TRP 50 CO -0.04 -0.08 0.44 0.99 -0.51 0.00 0.00 176.95 177.76 1yel s THR 51 N 0.00 5.17 0.17 2.01 2.01 -1.26 0.16 115.64 123.89 1yel s THR 51 Ca -0.00 0.81 0.08 0.00 0.31 0.00 0.00 61.69 62.89 1yel s THR 51 Cb -0.08 -3.77 -0.04 0.00 0.01 0.00 0.00 72.50 68.62 1yel s THR 51 CO 0.00 0.23 -0.17 0.54 -0.69 0.00 0.00 174.62 174.53 1yel s VAL 52 N 1.36 1.77 -0.26 3.82 0.11 0.99 -4.54 120.40 123.65 1yel s VAL 52 Ca 0.21 -1.95 -0.08 0.00 -2.93 0.00 0.00 61.98 57.23 1yel s VAL 52 Cb -0.15 -1.85 -0.03 0.00 -1.53 0.00 0.00 36.38 32.82 1yel s VAL 52 CO 0.09 -0.37 0.10 -0.13 -3.33 0.00 0.00 175.10 171.46 1yel s ARG 53 N -2.92 3.74 -0.09 1.54 0.52 -0.45 0.25 118.95 121.54 1yel s ARG 53 Ca 0.16 -0.43 0.02 0.00 -0.52 0.00 0.00 55.73 54.96 1yel s ARG 53 Cb -0.05 -3.41 0.01 0.00 0.52 0.00 0.00 34.95 32.03 1yel s ARG 53 CO 0.06 -0.17 -0.14 1.41 0.02 0.00 0.00 175.30 176.48 1yel s MET 54 N 1.62 1.98 -0.06 3.54 1.75 -1.26 0.32 119.30 127.19 1yel s MET 54 Ca 0.06 -0.49 0.05 0.00 -1.25 0.00 0.00 55.69 54.07 1yel s MET 54 Cb -0.15 -1.66 -0.01 0.00 2.84 0.00 0.00 34.83 35.85 1yel s MET 54 CO 0.05 -0.02 -0.22 0.15 -0.65 0.00 0.00 175.02 174.33 1yel s LYS 55 N 0.84 2.37 -0.40 4.11 3.01 -1.11 -4.28 119.74 124.28 1yel s LYS 55 Ca -0.10 -0.81 -0.20 0.00 -1.01 0.00 0.00 55.97 53.85 1yel s LYS 55 Cb -0.15 -1.98 0.01 0.00 -1.01 0.00 0.00 37.83 34.70 1yel s LYS 55 CO 0.01 0.31 0.62 0.15 0.51 0.00 0.00 175.35 176.95 1yel s LYS 56 N -0.02 3.43 -0.14 1.68 -0.14 -1.26 -3.50 119.74 119.80 1yel s LYS 56 Ca -0.06 -0.23 -0.05 0.00 -1.36 0.00 0.00 55.97 54.27 1yel s LYS 56 Cb -0.14 -3.89 0.07 0.00 -1.68 0.00 0.00 37.83 32.19 1yel s LYS 56 CO 0.04 -0.88 0.28 0.50 -0.76 0.00 0.00 175.35 174.53 1yel s ARG 57 N 2.71 0.17 4.76 1.68 3.52 -1.26 -4.90 118.95 125.63 1yel s ARG 57 Ca 0.22 0.77 0.00 0.00 -0.13 0.00 0.00 55.73 56.59 1yel s ARG 57 Cb -0.14 -0.00 0.00 0.00 -1.56 0.00 0.00 34.95 33.24 1yel s ARG 57 CO 0.17 -0.27 0.00 0.41 -0.81 0.00 0.00 175.30 174.80 1yel n GLY 58 N 5.26 0.46 0.27 8.12 0.00 -1.26 -3.64 105.19 114.41 1yel n GLY 58 Ca -0.08 -0.83 0.05 0.00 0.00 0.00 0.00 46.02 45.16 1yel n GLY 58 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1yel n GLU 59 N 12.10 1.67 -4.52 1.61 1.02 -1.26 -4.93 120.64 126.34 1yel n GLU 59 Ca 0.00 -0.73 -0.25 0.00 -0.02 0.00 0.00 57.16 56.16 1yel n GLU 59 Cb 0.00 -1.11 -0.17 0.00 -0.02 0.00 0.00 31.44 30.15 1yel n GLU 59 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 1yel s LYS 60 N -1.22 1.68 0.05 3.49 1.02 -1.24 -4.71 119.74 118.81 1yel s LYS 60 Ca 0.09 -0.40 0.05 0.00 0.02 0.00 0.00 55.97 55.73 1yel s LYS 60 Cb 0.08 -1.42 -0.04 0.00 -0.52 0.00 0.00 37.83 35.94 1yel s LYS 60 CO 0.22 0.00 -0.07 0.14 -0.92 0.00 0.00 175.35 174.71 1yel s VAL 61 N 0.75 3.57 0.01 3.17 -7.23 -1.26 -4.26 120.40 115.15 1yel s VAL 61 Ca -0.13 -0.97 0.01 0.00 -1.81 0.00 0.00 61.98 59.08 1yel s VAL 61 Cb -0.16 -2.60 -0.01 0.00 0.56 0.00 0.00 36.38 34.17 1yel s VAL 61 CO 0.03 0.27 -0.04 -0.36 -0.31 0.00 0.00 175.10 174.69 1yel s PHE 62 N -1.10 0.34 -0.59 2.82 0.40 -1.23 -1.65 117.98 116.96 1yel s PHE 62 Ca 0.19 -0.16 -0.23 0.00 -0.60 0.00 0.00 56.93 56.13 1yel s PHE 62 Cb -0.11 -0.21 0.06 0.00 0.51 0.00 0.00 43.02 43.26 1yel s PHE 62 CO 0.11 -0.03 0.91 -0.51 0.70 0.00 0.00 175.22 176.40 1yel s LEU 63 N -0.42 4.33 0.00 -0.37 1.02 0.30 -2.77 118.68 120.77 1yel s LEU 63 Ca -0.02 -0.70 0.00 0.00 0.02 0.00 0.00 54.13 53.43 1yel s LEU 63 Cb -0.03 -2.61 0.00 0.00 0.02 0.00 0.00 46.19 43.57 1yel s LEU 63 CO -0.00 -1.28 0.00 0.35 0.02 0.00 0.00 176.35 175.44 1yel n THR 64 N 6.01 0.00 -1.69 5.49 -2.24 0.15 -0.26 114.28 121.74 1yel n THR 64 Ca -0.02 0.00 -0.42 0.00 -2.27 0.00 0.00 64.05 61.34 1yel n THR 64 Cb 0.46 0.00 -0.00 0.00 -2.10 0.00 0.00 70.33 68.69 1yel n THR 64 CO 0.00 0.00 0.00 0.55 -0.57 0.00 0.00 175.07 175.05 1yel n VAL 65 N 0.00 2.12 0.00 2.28 3.14 -1.26 -2.04 118.33 122.57 1yel n VAL 65 Ca 0.00 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 60.88 1yel n VAL 65 Cb 0.00 -1.53 0.00 0.00 -1.06 0.00 0.00 33.84 31.25 1yel n VAL 65 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1yel n GLY 66 N 0.81 3.06 0.29 7.55 0.00 -1.26 -1.35 105.19 114.29 1yel n GLY 66 Ca 0.05 -1.11 0.17 0.00 0.00 0.00 0.00 46.02 45.14 1yel n GLY 66 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 173.32 173.07 1yel h TRP 67 N 0.00 0.00 -0.14 1.61 2.91 -1.65 -2.39 115.95 116.30 1yel h TRP 67 Ca 0.00 0.00 -0.10 0.00 1.13 0.00 0.00 58.89 59.92 1yel h TRP 67 Cb 0.00 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 28.64 1yel h TRP 67 CO 0.00 0.04 -0.34 1.49 -1.03 0.00 0.00 178.44 178.59 1yel h GLU 68 N 0.00 0.28 -0.21 2.65 4.81 -1.77 0.33 114.58 120.66 1yel h GLU 68 Ca -0.00 -0.12 -0.06 0.00 -0.13 0.00 0.00 59.36 59.05 1yel h GLU 68 Cb 0.39 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.75 1yel h GLU 68 CO 0.00 0.60 -0.14 -0.91 -0.73 0.00 0.00 179.01 177.83 1yel h ASN 69 N 0.24 0.34 0.11 1.04 4.21 -1.80 0.05 115.58 119.77 1yel h ASN 69 Ca 0.03 -0.08 -0.01 0.00 1.21 0.00 0.00 56.30 57.45 1yel h ASN 69 Cb 0.73 -0.09 0.00 0.00 -1.12 0.00 0.00 38.32 37.84 1yel h ASN 69 CO 0.06 0.51 -0.05 0.15 -1.29 0.00 0.00 177.43 176.80 1yel h PHE 70 N 0.33 -0.14 -0.71 1.19 3.04 -1.35 0.18 116.94 119.47 1yel h PHE 70 Ca 0.06 -0.00 -0.06 0.00 3.98 0.00 0.00 57.97 61.95 1yel h PHE 70 Cb 0.45 0.05 -0.03 0.00 2.56 0.00 0.00 35.95 38.98 1yel h PHE 70 CO 0.01 0.33 0.22 -0.24 -2.02 0.00 0.00 178.31 176.61 1yel h VAL 71 N -0.71 1.26 -0.05 1.41 3.04 -0.79 0.68 116.25 121.08 1yel h VAL 71 Ca -0.02 -0.90 -0.03 0.00 -1.01 0.00 0.00 66.70 64.75 1yel h VAL 71 Cb 0.54 0.49 0.00 0.00 -2.01 0.00 0.00 31.29 30.31 1yel h VAL 71 CO 0.03 0.35 -0.09 0.50 -1.01 0.00 0.00 177.57 177.35 1yel h LYS 72 N 1.05 0.15 0.04 4.17 1.63 -1.03 -1.16 116.57 121.41 1yel h LYS 72 Ca 0.23 -0.09 -0.24 0.00 -0.85 0.00 0.00 60.65 59.70 1yel h LYS 72 Cb 0.31 0.01 0.00 0.00 -0.60 0.00 0.00 32.23 31.95 1yel h LYS 72 CO -0.01 0.66 -1.03 0.22 -3.45 0.00 0.00 179.45 175.84 1yel h ASP 73 N -0.36 0.50 1.28 4.20 3.58 -0.47 -3.15 116.42 122.00 1yel h ASP 73 Ca 0.00 -0.44 -0.02 0.00 0.42 0.00 0.00 57.03 56.99 1yel h ASP 73 Cb 0.65 -0.16 -0.00 0.00 1.72 0.00 0.00 39.33 41.54 1yel h ASP 73 CO 0.02 1.27 -0.73 -1.13 -2.88 0.00 0.00 179.24 175.78 1yel h ASN 74 N 0.18 0.00 -5.43 2.28 -0.73 -1.00 -3.49 115.58 107.38 1yel h ASN 74 Ca -0.10 0.00 -0.04 0.00 1.87 0.00 0.00 56.30 58.03 1yel h ASN 74 Cb 1.70 0.00 0.00 0.00 0.27 0.00 0.00 38.32 40.29 1yel h ASN 74 CO 0.18 0.09 -0.76 -3.20 -0.37 0.00 0.00 177.43 173.37 1yel n ASN 75 N -2.85 -7.66 -4.33 1.15 4.05 -0.45 -4.98 115.26 100.19 1yel n ASN 75 Ca 0.00 0.75 -0.21 0.00 0.45 0.00 0.00 54.58 55.57 1yel n ASN 75 Cb 0.59 -4.77 -0.11 0.00 1.23 0.00 0.00 39.78 36.71 1yel n ASN 75 CO 0.00 0.00 0.00 -1.48 -3.05 0.00 0.00 177.26 172.73 1yel s LEU 76 N -2.18 2.44 0.25 1.20 2.34 -1.12 -4.99 118.68 116.62 1yel s LEU 76 Ca 0.17 -0.87 -0.03 0.00 0.06 0.00 0.00 54.13 53.46 1yel s LEU 76 Cb -0.04 -0.80 -0.02 0.00 -0.56 0.00 0.00 46.19 44.77 1yel s LEU 76 CO 0.74 -0.05 0.30 -1.83 -1.06 0.00 0.00 176.35 174.45 1yel s GLU 77 N -2.83 1.47 0.20 1.48 -1.05 -1.26 -4.97 118.70 111.75 1yel s GLU 77 Ca 0.15 -1.59 -0.32 0.00 -0.15 0.00 0.00 54.97 53.06 1yel s GLU 77 Cb -0.05 0.36 -0.12 0.00 -0.44 0.00 0.00 34.13 33.87 1yel s GLU 77 CO 0.06 -0.55 1.68 -0.40 0.95 0.00 0.00 175.26 177.00 1yel n ASP 78 N -0.63 3.77 0.00 0.83 5.75 -1.26 -2.55 116.55 122.46 1yel n ASP 78 Ca 0.02 1.07 0.00 0.00 -0.01 0.00 0.00 54.79 55.86 1yel n ASP 78 Cb 0.64 -1.54 0.00 0.00 -1.03 0.00 0.00 41.12 39.19 1yel n ASP 78 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1yel n GLY 79 N 3.76 1.91 3.90 6.12 0.00 -1.26 -4.99 105.19 114.63 1yel n GLY 79 Ca 0.16 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.85 1yel n GLY 79 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1yel s LYS 80 N 0.00 3.48 -0.01 1.61 1.02 -1.06 -4.95 119.74 119.84 1yel s LYS 80 Ca 0.00 -0.26 0.08 0.00 0.02 0.00 0.00 55.97 55.81 1yel s LYS 80 Cb 0.00 -3.08 -0.02 0.00 -0.52 0.00 0.00 37.83 34.21 1yel s LYS 80 CO 0.00 0.65 -0.26 0.71 -0.92 0.00 0.00 175.35 175.53 1yel s TYR 81 N -1.35 2.33 -0.02 3.18 2.02 -0.93 -4.16 117.35 118.42 1yel s TYR 81 Ca 0.29 -0.43 0.03 0.00 -0.37 0.00 0.00 57.07 56.58 1yel s TYR 81 Cb -0.13 -1.48 -0.00 0.00 -0.40 0.00 0.00 41.96 39.95 1yel s TYR 81 CO 0.19 -0.00 -0.10 -0.51 -1.57 0.00 0.00 175.55 173.56 1yel s LEU 82 N -0.75 1.90 -0.10 -1.29 1.02 -1.25 0.37 118.68 118.59 1yel s LEU 82 Ca 0.10 -0.19 0.00 0.00 0.02 0.00 0.00 54.13 54.06 1yel s LEU 82 Cb -0.10 -0.56 -0.02 0.00 0.02 0.00 0.00 46.19 45.52 1yel s LEU 82 CO -0.00 0.10 -0.09 -1.10 0.02 0.00 0.00 176.35 175.27 1yel s GLN 83 N -0.02 3.08 -0.16 1.70 -0.21 -0.23 -2.91 119.66 120.90 1yel s GLN 83 Ca 0.00 -0.61 -0.01 0.00 0.02 0.00 0.00 55.36 54.77 1yel s GLN 83 Cb -0.06 -2.63 -0.00 0.00 1.00 0.00 0.00 33.01 31.31 1yel s GLN 83 CO 0.00 0.44 -0.13 -0.06 -2.12 0.00 0.00 175.29 173.42 1yel s PHE 84 N -0.23 2.82 -0.27 0.91 0.40 0.21 -1.04 117.98 120.79 1yel s PHE 84 Ca 0.02 -0.97 -0.08 0.00 -0.60 0.00 0.00 56.93 55.30 1yel s PHE 84 Cb -0.13 -1.92 -0.03 0.00 0.51 0.00 0.00 43.02 41.45 1yel s PHE 84 CO 0.03 -0.45 0.10 0.42 0.70 0.00 0.00 175.22 176.02 1yel s ILE 85 N 0.87 4.50 -0.21 0.64 1.09 -0.01 -1.07 121.20 127.01 1yel s ILE 85 Ca -0.04 -0.19 -0.06 0.00 -1.10 0.00 0.00 60.65 59.26 1yel s ILE 85 Cb -0.15 -3.15 -0.03 0.00 -1.06 0.00 0.00 42.46 38.07 1yel s ILE 85 CO -0.00 0.27 0.03 -0.47 -0.10 0.00 0.00 174.94 174.67 1yel s TYR 86 N 1.63 3.10 -0.95 3.97 5.04 0.13 -1.33 117.35 128.94 1yel s TYR 86 Ca 0.06 -0.32 0.15 0.00 -2.44 0.00 0.00 57.07 54.52 1yel s TYR 86 Cb -0.16 -2.12 0.47 0.00 0.35 0.00 0.00 41.96 40.50 1yel s TYR 86 CO 0.05 -0.18 1.40 -0.40 -1.34 0.00 0.00 175.55 175.08 1yel n ASP 87 N 4.27 3.61 0.00 4.32 5.75 -1.26 -0.35 116.55 132.88 1yel n ASP 87 Ca -0.17 -2.29 0.00 0.00 -0.01 0.00 0.00 54.79 52.33 1yel n ASP 87 Cb 0.52 -0.39 0.00 0.00 -1.03 0.00 0.00 41.12 40.22 1yel n ASP 87 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 1yel n ARG 88 N 0.57 0.00 -0.55 0.11 3.00 -1.26 -4.71 116.66 113.83 1yel n ARG 88 Ca 0.18 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 58.02 1yel n ARG 88 Cb 0.63 -1.94 0.00 0.00 0.00 0.00 0.00 32.46 31.16 1yel n ARG 88 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.63 174.16 1yel n ASP 89 N 0.00 0.11 -2.27 0.55 -0.08 -1.26 -4.98 116.55 108.62 1yel n ASP 89 Ca 0.00 -0.52 -0.33 0.00 -1.51 0.00 0.00 54.79 52.44 1yel n ASP 89 Cb 0.00 0.00 0.08 0.00 2.34 0.00 0.00 41.12 43.54 1yel n ASP 89 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 1yel n ARG 90 N -0.49 2.76 -3.97 -0.67 3.00 -1.26 -4.85 116.66 111.18 1yel n ARG 90 Ca 0.00 -3.37 -0.29 0.00 -0.01 0.00 0.00 57.85 54.17 1yel n ARG 90 Cb 0.00 -2.28 -0.16 0.00 0.00 0.00 0.00 32.46 30.02 1yel n ARG 90 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.63 178.58 1yel s THR 91 N -4.69 1.43 -0.20 0.55 -4.23 -1.26 -0.30 115.64 106.94 1yel s THR 91 Ca 0.63 -0.67 -0.06 0.00 -1.18 0.00 0.00 61.69 60.41 1yel s THR 91 Cb 0.50 -1.43 -0.03 0.00 1.34 0.00 0.00 72.50 72.87 1yel s THR 91 CO 0.00 0.32 0.04 -0.36 -0.54 0.00 0.00 174.62 174.08 1yel s PHE 92 N 1.53 3.14 -0.28 3.99 0.40 -0.36 -4.08 117.98 122.32 1yel s PHE 92 Ca 0.03 -0.17 -0.19 0.00 -0.60 0.00 0.00 56.93 56.00 1yel s PHE 92 Cb -0.14 -2.10 -0.02 0.00 0.51 0.00 0.00 43.02 41.27 1yel s PHE 92 CO -0.09 -0.05 0.55 0.71 0.70 0.00 0.00 175.22 177.04 1yel s TYR 93 N 0.76 3.25 -0.20 0.36 2.02 -0.44 -0.41 117.35 122.69 1yel s TYR 93 Ca 0.02 0.60 -0.06 0.00 -0.37 0.00 0.00 57.07 57.26 1yel s TYR 93 Cb -0.14 -2.82 -0.03 0.00 -0.40 0.00 0.00 41.96 38.58 1yel s TYR 93 CO 0.02 -0.36 0.03 0.08 -1.57 0.00 0.00 175.55 173.75 1yel s VAL 94 N 2.41 4.27 -0.23 0.71 1.01 0.55 -0.83 120.40 128.29 1yel s VAL 94 Ca 0.22 -0.21 -0.04 0.00 0.00 0.00 0.00 61.98 61.96 1yel s VAL 94 Cb -0.15 -2.94 0.00 0.00 0.00 0.00 0.00 36.38 33.29 1yel s VAL 94 CO 0.10 0.42 -0.04 -0.51 0.00 0.00 0.00 175.10 175.07 1yel s ILE 95 N 0.89 3.28 -0.15 2.22 2.07 -0.21 -2.50 121.20 126.80 1yel s ILE 95 Ca 0.02 -0.64 -0.06 0.00 -1.41 0.00 0.00 60.65 58.55 1yel s ILE 95 Cb -0.14 -2.55 -0.04 0.00 0.13 0.00 0.00 42.46 39.86 1yel s ILE 95 CO 0.02 0.34 0.07 -0.63 -1.91 0.00 0.00 174.94 172.83 1yel s ILE 96 N 1.44 4.86 -0.32 2.00 1.01 -1.26 -1.07 121.20 127.86 1yel s ILE 96 Ca 0.04 -0.02 -0.09 0.00 0.00 0.00 0.00 60.65 60.58 1yel s ILE 96 Cb -0.15 -3.15 0.01 0.00 0.01 0.00 0.00 42.46 39.18 1yel s ILE 96 CO -0.03 0.52 0.14 -0.31 0.00 0.00 0.00 174.94 175.26 1yel s TYR 97 N -0.15 3.19 0.00 3.97 2.02 0.16 -4.87 117.35 121.66 1yel s TYR 97 Ca 0.07 -0.83 0.00 0.00 -0.37 0.00 0.00 57.07 55.95 1yel s TYR 97 Cb -0.12 -2.34 0.00 0.00 -0.40 0.00 0.00 41.96 39.10 1yel s TYR 97 CO 0.01 -0.55 0.00 0.41 -1.57 0.00 0.00 175.55 173.85 1yel n GLY 98 N 4.94 2.80 2.83 0.71 0.00 -1.26 -2.19 105.19 113.02 1yel n GLY 98 Ca -0.14 -0.98 -0.14 0.00 0.00 0.00 0.00 46.02 44.76 1yel n GLY 98 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1yel s HIS 99 N 0.00 0.06 0.06 1.61 5.04 -1.26 -4.97 115.29 115.82 1yel s HIS 99 Ca 0.00 0.05 -0.24 0.00 -1.54 0.00 0.00 55.06 53.33 1yel s HIS 99 Cb 0.00 -0.15 -0.06 0.00 0.04 0.00 0.00 32.58 32.41 1yel s HIS 99 CO 0.00 -0.05 0.74 1.21 -2.34 0.00 0.00 174.74 174.30 1yel s ASN 100 N 0.55 7.21 -0.19 9.88 2.47 -1.26 -4.96 114.94 128.64 1yel s ASN 100 Ca -0.05 1.44 0.12 0.00 0.42 0.00 0.00 52.86 54.80 1yel s ASN 100 Cb -0.07 -2.46 -0.20 0.00 -1.45 0.00 0.00 41.25 37.07 1yel s ASN 100 CO -0.01 0.07 -0.01 0.80 -3.72 0.00 0.00 177.10 174.22 1yel n MET 101 N 2.54 0.92 0.00 0.43 0.00 -1.26 -5.25 117.12 114.50 1yel n MET 101 Ca -0.04 0.03 0.13 0.00 -0.00 0.00 0.00 57.70 57.82 1yel n MET 101 Cb 0.50 -1.46 0.36 0.00 0.00 0.00 0.00 33.22 32.61 1yel n MET 101 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97