#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 3.28 -0.63 3.04 0.00 -1.26 -5.05 121.76 121.14 1yel s ALA 2 Ca 0.00 -3.16 -0.27 0.00 0.00 0.00 0.00 51.96 48.52 1yel s ALA 2 Cb 0.00 -2.20 0.02 0.00 0.00 0.00 0.00 23.12 20.94 1yel s ALA 2 CO 0.00 -1.98 1.39 0.34 0.00 0.00 0.00 175.76 175.51 1yel s ASP 3 N 0.02 6.09 0.00 0.00 2.15 -1.26 -4.65 116.67 119.01 1yel s ASP 3 Ca 0.16 0.03 0.00 0.00 0.43 0.00 0.00 52.55 53.17 1yel s ASP 3 Cb -0.24 -2.55 0.00 0.00 -0.30 0.00 0.00 42.92 39.83 1yel s ASP 3 CO -0.02 -1.80 0.00 0.41 -0.17 0.00 0.00 175.17 173.60 1yel n THR 4 N 6.72 0.00 0.00 1.71 -1.04 -1.26 -5.13 114.28 115.27 1yel n THR 4 Ca 0.10 -0.10 0.00 0.00 -2.04 0.00 0.00 64.05 62.01 1yel n THR 4 Cb 0.49 0.59 0.00 0.00 -1.82 0.00 0.00 70.33 69.59 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 2.12 -0.45 3.61 3.41 0.00 -1.26 -4.81 105.19 107.80 1yel n GLY 5 Ca 0.00 -1.74 -0.43 0.00 0.00 0.00 0.00 46.02 43.85 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 -1.86 3.77 -0.09 1.61 -1.05 -1.26 -4.71 118.70 115.12 1yel s GLU 6 Ca 0.00 0.74 -0.04 0.00 -0.15 0.00 0.00 54.97 55.53 1yel s GLU 6 Cb 0.00 -3.89 -0.04 0.00 -0.44 0.00 0.00 34.13 29.76 1yel s GLU 6 CO 0.00 -1.31 0.06 0.14 0.95 0.00 0.00 175.26 175.10 1yel s VAL 7 N 4.45 4.83 0.03 1.83 -7.23 -0.63 -4.86 120.40 118.81 1yel s VAL 7 Ca 0.50 -0.07 0.04 0.00 -1.81 0.00 0.00 61.98 60.65 1yel s VAL 7 Cb -0.09 -3.08 -0.03 0.00 0.56 0.00 0.00 36.38 33.73 1yel s VAL 7 CO 0.29 0.60 -0.08 0.00 -0.31 0.00 0.00 175.10 175.59 1yel s GLN 8 N -1.00 2.42 0.03 4.82 0.00 -1.26 0.54 119.66 125.21 1yel s GLN 8 Ca 0.15 -0.81 -0.05 0.00 -0.00 0.00 0.00 55.36 54.64 1yel s GLN 8 Cb -0.12 -2.43 -0.01 0.00 0.00 0.00 0.00 33.01 30.45 1yel s GLN 8 CO 0.04 0.57 0.09 -0.59 0.00 0.00 0.00 175.29 175.40 1yel s PHE 9 N -1.05 0.19 0.17 9.60 -0.71 0.48 -4.98 117.98 121.68 1yel s PHE 9 Ca 0.18 -0.46 0.07 0.00 -1.04 0.00 0.00 56.93 55.67 1yel s PHE 9 Cb -0.11 -0.14 -0.04 0.00 -1.21 0.00 0.00 43.02 41.52 1yel s PHE 9 CO 0.09 -0.34 -0.14 -1.64 -1.34 0.00 0.00 175.22 171.85 1yel s MET 10 N -2.38 1.19 0.13 1.99 -1.94 -1.26 -0.33 119.30 116.69 1yel s MET 10 Ca -0.07 -1.45 -0.17 0.00 -1.71 0.00 0.00 55.69 52.30 1yel s MET 10 Cb -0.02 -0.99 0.04 0.00 2.01 0.00 0.00 34.83 35.87 1yel s MET 10 CO -0.04 0.17 0.42 -1.59 -0.01 0.00 0.00 175.02 173.97 1yel s LYS 11 N -3.31 1.09 0.26 2.03 -2.85 -1.23 -5.03 119.74 110.70 1yel s LYS 11 Ca 0.17 -0.68 -0.30 0.00 -1.00 0.00 0.00 55.97 54.16 1yel s LYS 11 Cb -0.02 0.48 -0.10 0.00 -2.06 0.00 0.00 37.83 36.13 1yel s LYS 11 CO 0.04 -0.43 1.45 -2.14 0.10 0.00 0.00 175.35 174.38 1yel s PRO 12 N -3.77 4.25 -0.26 1.78 0.02 -1.26 -4.32 135.00 131.44 1yel s PRO 12 Ca 0.03 2.34 -0.11 0.00 0.02 0.00 0.00 61.00 63.28 1yel s PRO 12 Cb 0.02 -3.09 -0.05 0.00 0.02 0.00 0.00 34.50 31.39 1yel s PRO 12 CO -0.12 -0.44 0.17 0.12 -0.33 0.00 0.00 177.00 176.40 1yel s PHE 13 N -0.10 3.27 -0.37 6.54 5.36 -1.26 -5.02 117.98 126.40 1yel s PHE 13 Ca 0.59 0.17 -0.01 0.00 -0.96 0.00 0.00 56.93 56.72 1yel s PHE 13 Cb -0.43 -2.31 0.10 0.00 -0.34 0.00 0.00 43.02 40.04 1yel s PHE 13 CO 0.45 -0.03 0.13 0.42 -1.46 0.00 0.00 175.22 174.73 1yel s ILE 14 N 1.34 3.05 0.49 3.12 1.01 -1.26 -4.28 121.20 124.67 1yel s ILE 14 Ca 0.07 -1.96 0.22 0.00 0.00 0.00 0.00 60.65 58.98 1yel s ILE 14 Cb -0.15 -3.04 0.39 0.00 0.01 0.00 0.00 42.46 39.67 1yel s ILE 14 CO 0.07 -0.55 1.94 -1.28 0.00 0.00 0.00 174.94 175.12 1yel h SER 15 N 7.96 0.16 -0.75 3.58 0.87 -1.89 0.11 113.55 123.60 1yel h SER 15 Ca -0.13 0.01 0.01 0.00 -1.23 0.00 0.00 61.79 60.45 1yel h SER 15 Cb 1.05 -0.02 -0.04 0.00 -0.44 0.00 0.00 62.40 62.95 1yel h SER 15 CO 0.63 0.08 0.50 -0.08 -0.53 0.00 0.00 176.83 177.43 1yel h GLU 16 N 0.17 0.97 0.00 2.24 4.22 -1.96 -0.17 114.58 120.05 1yel h GLU 16 Ca 0.33 -0.06 -0.35 0.00 0.08 0.00 0.00 59.36 59.36 1yel h GLU 16 Cb 1.07 -0.22 -0.07 0.00 0.50 0.00 0.00 28.75 30.04 1yel h GLU 16 CO -0.06 0.64 -2.32 1.17 -2.18 0.00 0.00 179.01 176.27 1yel n LYS 17 N -4.43 0.82 -0.00 1.92 4.81 -0.13 -4.33 118.16 116.82 1yel n LYS 17 Ca 0.08 0.04 0.13 0.00 -0.87 0.00 0.00 58.31 57.69 1yel n LYS 17 Cb 0.04 -1.48 0.74 0.00 0.02 0.00 0.00 35.03 34.35 1yel n LYS 17 CO 0.00 0.00 0.00 -1.13 1.17 0.00 0.00 177.40 177.44 1yel n SER 18 N -2.86 0.19 0.26 3.14 3.41 0.20 -2.75 113.62 115.21 1yel n SER 18 Ca -0.35 -1.23 0.12 0.00 -0.26 0.00 0.00 58.87 57.16 1yel n SER 18 Cb 1.07 -0.01 0.70 0.00 -0.26 0.00 0.00 64.21 65.71 1yel n SER 18 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 175.04 175.16 1yel h SER 19 N 0.28 0.00 0.00 4.04 0.02 -1.22 -3.36 113.55 113.31 1yel h SER 19 Ca 0.00 0.00 -0.09 0.00 -0.84 0.00 0.00 61.79 60.86 1yel h SER 19 Cb 0.06 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.59 1yel h SER 19 CO 0.00 0.13 -1.30 1.17 -1.14 0.00 0.00 176.83 175.69 1yel n LYS 20 N -3.63 0.11 -4.35 3.45 4.81 -1.18 -4.44 118.16 112.94 1yel n LYS 20 Ca -0.02 0.05 -0.19 0.00 -0.87 0.00 0.00 58.31 57.28 1yel n LYS 20 Cb 0.25 -0.74 -0.13 0.00 0.02 0.00 0.00 35.03 34.43 1yel n LYS 20 CO 0.00 0.00 0.00 -1.54 1.17 0.00 0.00 177.40 177.03 1yel s SER 21 N -5.37 1.52 -0.32 3.14 1.04 -1.11 -3.57 113.70 109.03 1yel s SER 21 Ca -0.07 -0.41 -0.11 0.00 0.48 0.00 0.00 55.95 55.84 1yel s SER 21 Cb 0.03 -0.10 -0.01 0.00 0.10 0.00 0.00 66.02 66.04 1yel s SER 21 CO 0.10 0.03 0.18 -0.22 0.98 0.00 0.00 173.24 174.31 1yel s LEU 22 N -1.00 4.28 -0.05 2.42 1.98 0.23 -3.40 118.68 123.13 1yel s LEU 22 Ca 0.01 -0.52 -0.30 0.00 -2.89 0.00 0.00 54.13 50.43 1yel s LEU 22 Cb -0.07 -2.05 -0.04 0.00 0.66 0.00 0.00 46.19 44.70 1yel s LEU 22 CO 0.01 -0.22 1.23 -1.61 -1.89 0.00 0.00 176.35 173.87 1yel s GLU 23 N 1.64 4.34 -0.14 1.98 8.01 -1.26 -0.17 118.70 133.10 1yel s GLU 23 Ca 0.05 1.71 -0.14 0.00 0.01 0.00 0.00 54.97 56.60 1yel s GLU 23 Cb -0.17 -3.56 -0.05 0.00 -4.31 0.00 0.00 34.13 26.04 1yel s GLU 23 CO 0.08 -0.46 0.33 0.42 0.01 0.00 0.00 175.26 175.63 1yel s ILE 24 N 2.23 5.27 0.17 -1.63 1.01 -0.47 -4.96 121.20 122.82 1yel s ILE 24 Ca 0.57 0.63 -0.33 0.00 0.00 0.00 0.00 60.65 61.52 1yel s ILE 24 Cb -0.26 -3.66 -0.15 0.00 0.01 0.00 0.00 42.46 38.40 1yel s ILE 24 CO 0.23 0.40 1.34 -2.65 0.00 0.00 0.00 174.94 174.25 1yel n PRO 25 N 3.43 1.57 0.09 2.79 -0.02 -1.26 -4.23 135.00 137.37 1yel n PRO 25 Ca -0.11 0.56 0.02 0.00 -2.02 0.00 0.00 63.50 61.95 1yel n PRO 25 Cb 0.52 -2.18 0.39 0.00 -0.02 0.00 0.00 33.50 32.21 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 4.33 0.30 -1.17 2.45 6.46 -1.94 -1.23 115.31 124.51 1yel h LEU 26 Ca -0.45 -0.05 -0.08 0.00 -0.12 0.00 0.00 57.88 57.18 1yel h LEU 26 Cb 1.31 -0.08 -0.01 0.00 -0.73 0.00 0.00 40.66 41.15 1yel h LEU 26 CO 0.77 0.39 -0.25 1.23 -0.62 0.00 0.00 178.44 179.96 1yel h GLY 27 N 0.68 0.28 1.54 3.75 0.00 -1.90 0.22 103.07 107.64 1yel h GLY 27 Ca 0.07 -0.21 -0.21 0.00 0.00 0.00 0.00 47.33 46.97 1yel h GLY 27 CO 0.01 0.19 -0.87 -2.75 0.00 0.00 0.00 176.54 173.12 1yel h PHE 28 N 0.24 0.62 -0.05 5.60 3.57 -1.63 -1.61 116.94 123.67 1yel h PHE 28 Ca 0.04 -0.31 -0.12 0.00 3.53 0.00 0.00 57.97 61.10 1yel h PHE 28 Cb 0.58 -0.08 -0.01 0.00 2.79 0.00 0.00 35.95 39.23 1yel h PHE 28 CO 0.01 1.12 -0.53 -0.91 -2.23 0.00 0.00 178.31 175.77 1yel h ASN 29 N 0.26 0.16 0.71 0.41 2.35 -0.83 -2.65 115.58 116.00 1yel h ASN 29 Ca -0.06 -0.08 -0.16 0.00 -0.55 0.00 0.00 56.30 55.44 1yel h ASN 29 Cb 1.49 -0.05 -0.02 0.00 0.05 0.00 0.00 38.32 39.79 1yel h ASN 29 CO 0.15 0.66 -0.75 -0.08 -1.65 0.00 0.00 177.43 175.77 1yel h GLU 30 N 0.12 0.03 0.00 0.81 4.22 -0.44 -1.91 114.58 117.40 1yel h GLU 30 Ca 0.00 -0.03 -0.07 0.00 0.08 0.00 0.00 59.36 59.35 1yel h GLU 30 Cb 0.97 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.22 1yel h GLU 30 CO 0.08 0.76 -0.32 -0.92 -2.18 0.00 0.00 179.01 176.43 1yel h TYR 31 N 0.02 0.00 -0.97 0.92 3.20 -0.93 -3.38 116.97 115.82 1yel h TYR 31 Ca -0.01 0.00 -0.08 0.00 3.14 0.00 0.00 58.73 61.78 1yel h TYR 31 Cb 1.32 0.00 -0.18 0.00 1.54 0.00 0.00 36.73 39.41 1yel h TYR 31 CO 0.00 0.32 -0.45 -0.59 -1.64 0.00 0.00 178.16 175.81 1yel s PHE 32 N -4.00 -1.66 0.31 -3.82 -0.71 -1.14 -5.10 117.98 101.87 1yel s PHE 32 Ca -0.02 0.02 -0.27 0.00 -1.04 0.00 0.00 56.93 55.62 1yel s PHE 32 Cb 0.13 0.31 -0.09 0.00 -1.21 0.00 0.00 43.02 42.16 1yel s PHE 32 CO 0.68 -1.17 1.01 -2.14 -1.34 0.00 0.00 175.22 172.26 1yel s PRO 33 N 1.58 4.54 0.02 1.99 0.02 -0.73 -4.77 135.00 137.66 1yel s PRO 33 Ca 0.20 1.54 -0.14 0.00 0.02 0.00 0.00 61.00 62.62 1yel s PRO 33 Cb -0.03 -2.93 0.02 0.00 0.02 0.00 0.00 34.50 31.58 1yel s PRO 33 CO -0.07 0.20 0.29 0.00 -0.33 0.00 0.00 177.00 177.09 1yel s ALA 34 N -1.42 -0.68 0.49 -1.55 0.00 -1.26 -5.11 121.76 112.22 1yel s ALA 34 Ca 0.49 0.09 -0.24 0.00 0.00 0.00 0.00 51.96 52.30 1yel s ALA 34 Cb -0.25 0.23 -0.07 0.00 0.00 0.00 0.00 23.12 23.03 1yel s ALA 34 CO 0.31 -0.35 1.38 -1.25 0.00 0.00 0.00 175.76 175.85 1yel s PRO 35 N -2.09 3.47 -0.07 0.00 0.04 -1.26 -4.90 135.00 130.18 1yel s PRO 35 Ca -0.08 2.29 -0.30 0.00 0.04 0.00 0.00 61.00 62.95 1yel s PRO 35 Cb -0.03 -2.48 -0.04 0.00 0.04 0.00 0.00 34.50 31.99 1yel s PRO 35 CO -0.01 -0.95 1.48 -0.59 0.04 0.00 0.00 177.00 176.97 1yel s PHE 36 N -1.27 2.45 0.58 0.56 -0.71 -1.26 -5.00 117.98 113.33 1yel s PHE 36 Ca 0.65 0.59 -0.10 0.00 -1.04 0.00 0.00 56.93 57.03 1yel s PHE 36 Cb -0.41 -3.73 -0.04 0.00 -1.21 0.00 0.00 43.02 37.62 1yel s PHE 36 CO 0.51 -2.88 0.96 -1.25 -1.34 0.00 0.00 175.22 171.23 1yel s PRO 37 N 3.46 3.61 -0.02 1.99 0.04 -1.26 -4.96 135.00 137.85 1yel s PRO 37 Ca 0.66 0.62 -0.18 0.00 0.04 0.00 0.00 61.00 62.13 1yel s PRO 37 Cb -0.29 -2.16 -0.10 0.00 0.04 0.00 0.00 34.50 31.98 1yel s PRO 37 CO 0.24 -0.46 0.77 0.82 0.04 0.00 0.00 177.00 178.42 1yel h ILE 38 N -0.10 0.04 -3.77 0.56 1.08 -1.95 -3.34 117.51 110.03 1yel h ILE 38 Ca -0.45 -0.54 -0.54 0.00 -0.39 0.00 0.00 64.86 62.95 1yel h ILE 38 Cb 1.19 0.06 -0.21 0.00 -3.07 0.00 0.00 36.82 34.80 1yel h ILE 38 CO 0.62 0.01 -0.81 0.42 -0.69 0.00 0.00 178.15 177.70 1yel s THR 39 N -3.69 1.69 0.03 -0.27 -4.23 -1.26 -3.07 115.64 104.84 1yel s THR 39 Ca -0.10 -1.63 -0.00 0.00 -1.18 0.00 0.00 61.69 58.79 1yel s THR 39 Cb 0.01 -1.60 -0.02 0.00 1.34 0.00 0.00 72.50 72.23 1yel s THR 39 CO 0.30 -0.14 -0.03 -0.69 -0.54 0.00 0.00 174.62 173.51 1yel s VAL 40 N -1.41 0.15 -0.09 2.29 1.01 0.62 -4.90 120.40 118.07 1yel s VAL 40 Ca 0.08 -1.05 0.01 0.00 0.00 0.00 0.00 61.98 61.03 1yel s VAL 40 Cb -0.09 -0.46 -0.02 0.00 0.00 0.00 0.00 36.38 35.81 1yel s VAL 40 CO 0.05 -0.56 -0.11 -1.81 0.00 0.00 0.00 175.10 172.66 1yel s ASP 41 N -1.67 4.28 -0.24 3.32 1.11 -1.06 0.01 116.67 122.42 1yel s ASP 41 Ca -0.12 -0.17 -0.06 0.00 0.18 0.00 0.00 52.55 52.37 1yel s ASP 41 Cb -0.07 -1.24 -0.02 0.00 1.07 0.00 0.00 42.92 42.65 1yel s ASP 41 CO -0.02 0.28 0.02 -0.76 1.18 0.00 0.00 175.17 175.87 1yel s LEU 42 N -0.34 3.21 0.12 1.23 2.01 0.69 -2.35 118.68 123.26 1yel s LEU 42 Ca 0.04 -0.28 0.03 0.00 0.01 0.00 0.00 54.13 53.93 1yel s LEU 42 Cb -0.13 -1.85 -0.04 0.00 0.01 0.00 0.00 46.19 44.19 1yel s LEU 42 CO 0.02 -0.02 0.21 -0.76 1.01 0.00 0.00 176.35 176.81 1yel s LEU 43 N 1.54 4.15 0.09 1.79 2.01 0.12 0.19 118.68 128.56 1yel s LEU 43 Ca 0.06 0.10 0.06 0.00 0.01 0.00 0.00 54.13 54.36 1yel s LEU 43 Cb -0.15 -2.75 -0.04 0.00 0.01 0.00 0.00 46.19 43.26 1yel s LEU 43 CO 0.01 0.10 -0.08 -0.62 1.01 0.00 0.00 176.35 176.76 1yel s ASP 44 N -2.93 4.51 0.39 2.29 2.15 0.06 -0.61 116.67 122.53 1yel s ASP 44 Ca 0.33 -0.33 0.18 0.00 0.43 0.00 0.00 52.55 53.17 1yel s ASP 44 Cb -0.11 -0.92 0.75 0.00 -0.30 0.00 0.00 42.92 42.34 1yel s ASP 44 CO 0.26 0.19 1.78 0.22 -0.17 0.00 0.00 175.17 177.45 1yel h TYR 45 N 3.70 0.00 0.03 -5.34 3.20 -1.85 -3.30 116.97 113.40 1yel h TYR 45 Ca -0.49 0.00 -0.36 0.00 3.14 0.00 0.00 58.73 61.02 1yel h TYR 45 Cb 1.17 0.00 -0.05 0.00 1.54 0.00 0.00 36.73 39.39 1yel h TYR 45 CO 0.60 0.36 -2.06 0.43 -1.64 0.00 0.00 178.16 175.85 1yel n SER 46 N -3.64 1.97 0.00 -2.11 7.64 -1.26 -5.00 113.62 111.22 1yel n SER 46 Ca -0.01 0.24 0.00 0.00 1.01 0.00 0.00 58.87 60.11 1yel n SER 46 Cb 0.47 -0.79 0.00 0.00 -1.01 0.00 0.00 64.21 62.88 1yel n SER 46 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1yel n GLY 47 N 1.66 0.01 3.69 0.23 0.00 -1.24 -5.15 105.19 104.39 1yel n GLY 47 Ca -0.42 -0.01 -0.32 0.00 0.00 0.00 0.00 46.02 45.27 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 -0.36 1.30 -0.13 1.61 1.81 -1.26 -4.79 118.95 117.13 1yel s ARG 48 Ca 0.00 1.61 -0.10 0.00 -1.72 0.00 0.00 55.73 55.52 1yel s ARG 48 Cb 0.00 -1.75 0.04 0.00 -0.45 0.00 0.00 34.95 32.79 1yel s ARG 48 CO 0.00 -2.44 0.33 -1.54 -0.68 0.00 0.00 175.30 170.97 1yel s SER 49 N -2.51 -0.36 -0.11 0.23 1.04 -1.26 -0.76 113.70 109.96 1yel s SER 49 Ca 0.69 0.68 0.01 0.00 0.48 0.00 0.00 55.95 57.81 1yel s SER 49 Cb -0.25 0.64 0.02 0.00 0.10 0.00 0.00 66.02 66.53 1yel s SER 49 CO 0.55 -0.14 -0.14 0.26 0.98 0.00 0.00 173.24 174.75 1yel s TRP 50 N 0.66 1.93 -0.36 5.02 0.51 0.13 -4.98 118.94 121.85 1yel s TRP 50 Ca -0.04 -0.94 -0.22 0.00 -2.12 0.00 0.00 56.10 52.78 1yel s TRP 50 Cb -0.05 -1.42 0.01 0.00 -0.81 0.00 0.00 33.47 31.20 1yel s TRP 50 CO -0.04 -0.51 0.71 0.99 -0.51 0.00 0.00 176.95 177.59 1yel s THR 51 N 1.14 4.81 0.24 2.01 2.01 -1.26 -0.22 115.64 124.36 1yel s THR 51 Ca -0.04 0.71 0.10 0.00 0.31 0.00 0.00 61.69 62.77 1yel s THR 51 Cb -0.14 -4.15 -0.04 0.00 0.01 0.00 0.00 72.50 68.17 1yel s THR 51 CO -0.04 -0.39 -0.09 -0.69 -0.69 0.00 0.00 174.62 172.72 1yel s VAL 52 N 2.91 3.11 -0.21 3.82 1.01 0.10 -4.74 120.40 126.40 1yel s VAL 52 Ca 0.28 -1.93 -0.10 0.00 0.00 0.00 0.00 61.98 60.22 1yel s VAL 52 Cb -0.14 -2.61 -0.05 0.00 0.00 0.00 0.00 36.38 33.59 1yel s VAL 52 CO 0.16 -0.28 0.14 -0.60 0.00 0.00 0.00 175.10 174.53 1yel s ARG 53 N -3.30 4.15 -0.20 2.72 3.52 -1.26 -0.27 118.95 124.31 1yel s ARG 53 Ca 0.28 -0.23 -0.03 0.00 -0.13 0.00 0.00 55.73 55.62 1yel s ARG 53 Cb -0.07 -3.46 -0.01 0.00 -1.56 0.00 0.00 34.95 29.85 1yel s ARG 53 CO 0.17 0.22 -0.05 1.41 -0.81 0.00 0.00 175.30 176.23 1yel s MET 54 N 0.60 3.44 -0.06 5.12 -2.45 -1.17 0.42 119.30 125.19 1yel s MET 54 Ca 0.08 -0.61 0.02 0.00 -1.25 0.00 0.00 55.69 53.93 1yel s MET 54 Cb -0.12 -2.95 0.02 0.00 1.25 0.00 0.00 34.83 33.03 1yel s MET 54 CO 0.00 -0.06 -0.10 0.21 1.05 0.00 0.00 175.02 176.13 1yel s LYS 55 N 1.12 1.43 -0.16 4.11 2.36 0.19 -4.02 119.74 124.78 1yel s LYS 55 Ca 0.01 -0.32 -0.17 0.00 -2.55 0.00 0.00 55.97 52.94 1yel s LYS 55 Cb -0.15 -1.22 -0.04 0.00 -1.05 0.00 0.00 37.83 35.37 1yel s LYS 55 CO -0.01 -0.00 0.46 0.21 1.55 0.00 0.00 175.35 177.56 1yel s LYS 56 N 0.73 4.26 -0.25 4.03 2.47 -1.26 -0.99 119.74 128.73 1yel s LYS 56 Ca -0.14 0.36 -0.03 0.00 -1.56 0.00 0.00 55.97 54.60 1yel s LYS 56 Cb -0.15 -3.49 0.10 0.00 -1.46 0.00 0.00 37.83 32.83 1yel s LYS 56 CO 0.03 0.04 0.19 0.50 0.16 0.00 0.00 175.35 176.27 1yel s ARG 57 N 1.02 0.20 7.79 4.03 3.52 -0.03 -4.93 118.95 130.55 1yel s ARG 57 Ca 0.23 -0.20 0.00 0.00 -0.13 0.00 0.00 55.73 55.64 1yel s ARG 57 Cb -0.15 -1.15 0.00 0.00 -1.56 0.00 0.00 34.95 32.09 1yel s ARG 57 CO 0.09 -0.89 0.00 0.41 -0.81 0.00 0.00 175.30 174.11 1yel n GLY 58 N 5.29 2.36 0.60 8.12 0.00 -1.26 -2.24 105.19 118.06 1yel n GLY 58 Ca -0.05 -0.40 0.07 0.00 0.00 0.00 0.00 46.02 45.64 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 12.33 1.42 -4.41 1.61 1.02 -1.26 -4.98 120.64 126.36 1yel n GLU 59 Ca 0.00 -1.54 -0.22 0.00 -0.02 0.00 0.00 57.16 55.38 1yel n GLU 59 Cb 0.00 -1.27 -0.10 0.00 -0.02 0.00 0.00 31.44 30.04 1yel n GLU 59 CO 0.00 0.00 0.00 0.21 1.18 0.00 0.00 177.13 178.52 1yel s LYS 60 N -1.07 1.52 -0.00 3.49 2.20 -0.95 -4.56 119.74 120.37 1yel s LYS 60 Ca 0.19 -1.66 0.05 0.00 -0.36 0.00 0.00 55.97 54.19 1yel s LYS 60 Cb 0.12 -1.53 -0.01 0.00 -1.51 0.00 0.00 37.83 34.90 1yel s LYS 60 CO 0.17 0.28 -0.16 0.08 -0.36 0.00 0.00 175.35 175.36 1yel s VAL 61 N -2.55 1.27 -0.04 4.02 1.01 -1.26 -0.85 120.40 121.98 1yel s VAL 61 Ca 0.26 -0.75 0.06 0.00 0.00 0.00 0.00 61.98 61.54 1yel s VAL 61 Cb -0.04 -1.07 -0.01 0.00 0.00 0.00 0.00 36.38 35.26 1yel s VAL 61 CO 0.11 0.30 -0.21 -0.36 0.00 0.00 0.00 175.10 174.94 1yel s PHE 62 N -0.46 2.04 -0.63 5.22 0.08 -0.16 -1.37 117.98 122.70 1yel s PHE 62 Ca 0.06 -0.55 -0.27 0.00 0.12 0.00 0.00 56.93 56.29 1yel s PHE 62 Cb -0.06 -1.34 0.04 0.00 -0.57 0.00 0.00 43.02 41.08 1yel s PHE 62 CO -0.00 -0.15 1.15 -0.51 -0.10 0.00 0.00 175.22 175.61 1yel s LEU 63 N -0.17 3.56 0.00 -0.37 1.43 0.76 -0.63 118.68 123.26 1yel s LEU 63 Ca -0.01 -0.26 0.00 0.00 -1.03 0.00 0.00 54.13 52.83 1yel s LEU 63 Cb -0.12 -2.84 0.00 0.00 0.03 0.00 0.00 46.19 43.27 1yel s LEU 63 CO 0.02 -1.55 0.00 0.41 0.23 0.00 0.00 176.35 175.46 1yel n THR 64 N 6.42 0.00 -1.68 5.49 -1.04 0.17 -0.60 114.28 123.04 1yel n THR 64 Ca 0.04 0.00 -0.46 0.00 -2.04 0.00 0.00 64.05 61.59 1yel n THR 64 Cb 0.48 -0.75 -0.04 0.00 -1.82 0.00 0.00 70.33 68.20 1yel n THR 64 CO 0.00 0.00 0.00 0.55 -0.64 0.00 0.00 175.07 174.98 1yel n VAL 65 N 0.00 0.46 0.00 12.58 3.14 -1.26 -1.63 118.33 131.62 1yel n VAL 65 Ca 0.00 -0.08 0.00 0.00 -2.96 0.00 0.00 64.34 61.30 1yel n VAL 65 Cb 0.00 -1.90 0.00 0.00 -1.06 0.00 0.00 33.84 30.88 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 4.20 3.30 0.33 7.55 0.00 -1.26 -4.23 105.19 115.08 1yel n GLY 66 Ca 0.20 -0.66 0.16 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.50 1.61 2.91 -1.47 -2.76 115.95 115.74 1yel h TRP 67 Ca 0.00 0.00 0.14 0.00 1.13 0.00 0.00 58.89 60.16 1yel h TRP 67 Cb 0.00 0.00 -0.02 0.00 -0.51 0.00 0.00 29.16 28.63 1yel h TRP 67 CO 0.00 0.00 0.45 1.05 -1.03 0.00 0.00 178.44 178.91 1yel h GLU 68 N 0.00 0.00 0.00 2.65 4.11 -1.77 0.64 114.58 120.20 1yel h GLU 68 Ca 0.08 0.00 -0.03 0.00 0.07 0.00 0.00 59.36 59.48 1yel h GLU 68 Cb 0.43 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.67 1yel h GLU 68 CO -0.00 0.00 -0.15 -0.91 0.07 0.00 0.00 179.01 178.02 1yel h ASN 69 N 0.00 0.00 0.15 3.06 2.35 -1.83 0.11 115.58 119.42 1yel h ASN 69 Ca 0.24 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.98 1yel h ASN 69 Cb 1.12 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.50 1yel h ASN 69 CO -0.00 0.15 -0.07 0.15 -1.65 0.00 0.00 177.43 176.00 1yel h PHE 70 N 0.00 -0.19 -0.25 1.19 3.04 -1.11 -0.19 116.94 119.44 1yel h PHE 70 Ca -0.00 -0.00 -0.10 0.00 3.98 0.00 0.00 57.97 61.84 1yel h PHE 70 Cb 0.26 0.06 -0.01 0.00 2.56 0.00 0.00 35.95 38.82 1yel h PHE 70 CO 0.00 0.25 -0.27 0.28 -2.02 0.00 0.00 178.31 176.55 1yel h VAL 71 N -0.89 1.27 -0.20 1.41 2.07 -1.58 0.62 116.25 118.95 1yel h VAL 71 Ca -0.02 -1.32 -0.18 0.00 0.82 0.00 0.00 66.70 66.00 1yel h VAL 71 Cb 0.52 1.38 -0.00 0.00 -1.52 0.00 0.00 31.29 31.67 1yel h VAL 71 CO 0.03 0.42 -0.61 0.11 0.02 0.00 0.00 177.57 177.54 1yel h LYS 72 N 0.43 0.69 0.10 1.57 1.79 -0.87 -1.10 116.57 119.17 1yel h LYS 72 Ca 0.06 -0.47 -0.28 0.00 -2.18 0.00 0.00 60.65 57.78 1yel h LYS 72 Cb 0.70 0.07 0.03 0.00 -1.58 0.00 0.00 32.23 31.45 1yel h LYS 72 CO 0.05 1.09 -1.15 0.22 -1.08 0.00 0.00 179.45 178.59 1yel h ASP 73 N 0.51 0.84 1.46 0.86 3.58 -0.38 -3.24 116.42 120.05 1yel h ASP 73 Ca -0.01 -0.82 -0.02 0.00 0.42 0.00 0.00 57.03 56.61 1yel h ASP 73 Cb 1.20 -0.26 -0.00 0.00 1.72 0.00 0.00 39.33 41.98 1yel h ASP 73 CO 0.12 1.57 -0.55 0.78 -2.88 0.00 0.00 179.24 178.28 1yel h ASN 74 N 0.22 0.00 -5.94 2.28 4.21 -1.03 -3.49 115.58 111.82 1yel h ASN 74 Ca -0.17 0.00 -0.16 0.00 1.21 0.00 0.00 56.30 57.17 1yel h ASN 74 Cb 1.83 0.00 0.01 0.00 -1.12 0.00 0.00 38.32 39.04 1yel h ASN 74 CO 0.22 0.08 -0.92 -3.20 -1.29 0.00 0.00 177.43 172.32 1yel n ASN 75 N -2.93 -6.76 -4.17 5.81 5.15 -0.42 -4.96 115.26 106.98 1yel n ASN 75 Ca 0.01 0.33 -0.23 0.00 -0.60 0.00 0.00 54.58 54.09 1yel n ASN 75 Cb 0.58 -3.33 -0.14 0.00 -0.53 0.00 0.00 39.78 36.36 1yel n ASN 75 CO 0.00 0.00 0.00 -1.48 1.40 0.00 0.00 177.26 177.18 1yel s LEU 76 N -2.22 2.10 0.42 1.20 2.34 -1.19 -5.06 118.68 116.27 1yel s LEU 76 Ca 0.25 -0.40 0.07 0.00 0.06 0.00 0.00 54.13 54.11 1yel s LEU 76 Cb -0.04 -0.81 -0.05 0.00 -0.56 0.00 0.00 46.19 44.73 1yel s LEU 76 CO 0.72 0.14 0.18 -1.61 -1.06 0.00 0.00 176.35 174.72 1yel s GLU 77 N -0.79 2.22 0.26 1.48 8.01 -1.26 -4.85 118.70 123.77 1yel s GLU 77 Ca 0.05 -1.86 -0.31 0.00 0.01 0.00 0.00 54.97 52.86 1yel s GLU 77 Cb -0.07 -1.97 -0.11 0.00 -4.31 0.00 0.00 34.13 27.66 1yel s GLU 77 CO 0.01 -0.13 1.63 0.16 0.01 0.00 0.00 175.26 176.93 1yel s ASP 78 N -3.91 6.38 0.00 -0.19 -4.77 -1.26 -2.16 116.67 110.76 1yel s ASP 78 Ca 0.40 2.92 0.00 0.00 -3.30 0.00 0.00 52.55 52.57 1yel s ASP 78 Cb 0.04 -2.62 0.00 0.00 -1.09 0.00 0.00 42.92 39.24 1yel s ASP 78 CO 0.22 -0.93 0.00 0.61 0.70 0.00 0.00 175.17 175.77 1yel n GLY 79 N 2.73 0.93 3.90 2.12 0.00 -1.26 -4.93 105.19 108.68 1yel n GLY 79 Ca 0.11 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.80 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 3.43 0.11 1.61 1.02 -0.92 -4.79 119.74 120.21 1yel s LYS 80 Ca 0.00 -0.34 0.03 0.00 0.02 0.00 0.00 55.97 55.68 1yel s LYS 80 Cb 0.00 -3.08 -0.04 0.00 -0.52 0.00 0.00 37.83 34.18 1yel s LYS 80 CO 0.00 0.66 -0.09 0.71 -0.92 0.00 0.00 175.35 175.72 1yel s TYR 81 N -1.35 1.04 0.16 3.18 2.02 0.72 -4.48 117.35 118.64 1yel s TYR 81 Ca 0.28 -0.79 0.08 0.00 -0.37 0.00 0.00 57.07 56.27 1yel s TYR 81 Cb -0.13 -0.57 -0.04 0.00 -0.40 0.00 0.00 41.96 40.82 1yel s TYR 81 CO 0.20 -0.04 -0.17 -0.48 -1.57 0.00 0.00 175.55 173.49 1yel s LEU 82 N -2.90 2.45 -0.08 -1.29 0.05 -1.26 -0.18 118.68 115.47 1yel s LEU 82 Ca 0.11 -0.87 0.01 0.00 0.05 0.00 0.00 54.13 53.43 1yel s LEU 82 Cb 0.02 -0.76 0.02 0.00 -2.05 0.00 0.00 46.19 43.41 1yel s LEU 82 CO -0.02 -0.07 -0.11 -1.58 -0.55 0.00 0.00 176.35 174.03 1yel s GLN 83 N -2.88 1.62 -0.16 1.48 0.74 0.11 -3.55 119.66 117.01 1yel s GLN 83 Ca 0.15 -0.36 -0.05 0.00 0.05 0.00 0.00 55.36 55.15 1yel s GLN 83 Cb -0.05 -1.44 -0.03 0.00 1.10 0.00 0.00 33.01 32.59 1yel s GLN 83 CO 0.06 -0.06 0.02 -0.06 -0.55 0.00 0.00 175.29 174.70 1yel s PHE 84 N 0.96 3.16 -0.25 1.67 0.08 0.55 -0.50 117.98 123.65 1yel s PHE 84 Ca -0.09 -0.07 -0.07 0.00 0.12 0.00 0.00 56.93 56.83 1yel s PHE 84 Cb -0.15 -2.01 -0.02 0.00 -0.57 0.00 0.00 43.02 40.27 1yel s PHE 84 CO 0.00 0.10 0.05 0.42 -0.10 0.00 0.00 175.22 175.70 1yel s ILE 85 N 0.26 4.11 -0.21 0.64 1.01 0.74 -0.38 121.20 127.38 1yel s ILE 85 Ca 0.01 -0.25 -0.06 0.00 0.00 0.00 0.00 60.65 60.34 1yel s ILE 85 Cb -0.13 -2.92 -0.03 0.00 0.01 0.00 0.00 42.46 39.38 1yel s ILE 85 CO 0.01 0.35 0.04 -0.47 0.00 0.00 0.00 174.94 174.87 1yel s TYR 86 N 1.58 3.12 -0.01 3.97 5.04 0.19 -0.36 117.35 130.89 1yel s TYR 86 Ca 0.06 -0.25 -0.02 0.00 -2.44 0.00 0.00 57.07 54.42 1yel s TYR 86 Cb -0.15 -2.12 -0.04 0.00 0.35 0.00 0.00 41.96 40.00 1yel s TYR 86 CO 0.02 -0.13 0.17 0.34 -1.34 0.00 0.00 175.55 174.61 1yel s ASP 87 N 0.95 6.26 -1.06 4.32 2.15 -0.72 -1.61 116.67 126.96 1yel s ASP 87 Ca 0.03 0.31 -0.25 0.00 0.43 0.00 0.00 52.55 53.07 1yel s ASP 87 Cb -0.14 -1.94 -0.12 0.00 -0.30 0.00 0.00 42.92 40.42 1yel s ASP 87 CO 0.02 0.26 2.04 -0.13 -0.17 0.00 0.00 175.17 177.20 1yel s ARG 88 N -1.93 2.03 0.00 4.34 1.81 -1.26 -4.22 118.95 119.71 1yel s ARG 88 Ca 0.27 -0.60 0.00 0.00 -1.72 0.00 0.00 55.73 53.68 1yel s ARG 88 Cb -0.13 -5.08 0.00 0.00 -0.45 0.00 0.00 34.95 29.29 1yel s ARG 88 CO 0.18 -4.36 0.00 -3.47 -0.68 0.00 0.00 175.30 166.97 1yel n ASP 89 N 16.32 0.00 -2.03 0.23 -0.08 -1.26 -4.97 116.55 124.76 1yel n ASP 89 Ca 0.43 0.00 -0.07 0.00 -1.51 0.00 0.00 54.79 53.65 1yel n ASP 89 Cb 0.46 0.00 0.31 0.00 2.34 0.00 0.00 41.12 44.23 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 0.00 3.72 -3.68 -0.67 3.00 -1.26 -4.93 116.66 112.83 1yel n ARG 90 Ca 0.00 -3.10 -0.37 0.00 -0.01 0.00 0.00 57.85 54.37 1yel n ARG 90 Cb 0.00 -2.23 -0.12 0.00 0.00 0.00 0.00 32.46 30.12 1yel n ARG 90 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.63 178.62 1yel s THR 91 N -3.01 4.74 -0.07 0.55 2.01 -1.26 -2.57 115.64 116.02 1yel s THR 91 Ca 0.56 -0.03 0.03 0.00 0.31 0.00 0.00 61.69 62.55 1yel s THR 91 Cb 0.44 -3.24 0.01 0.00 0.01 0.00 0.00 72.50 69.72 1yel s THR 91 CO 0.14 0.30 -0.17 -0.36 -0.69 0.00 0.00 174.62 173.83 1yel s PHE 92 N 1.68 1.88 -0.16 4.92 0.40 -0.99 -1.75 117.98 123.96 1yel s PHE 92 Ca 0.07 -0.71 -0.06 0.00 -0.60 0.00 0.00 56.93 55.62 1yel s PHE 92 Cb -0.16 -1.31 -0.04 0.00 0.51 0.00 0.00 43.02 42.03 1yel s PHE 92 CO 0.07 -0.31 0.05 0.71 0.70 0.00 0.00 175.22 176.44 1yel s TYR 93 N 0.46 3.25 -0.20 0.36 2.02 0.52 0.11 117.35 123.88 1yel s TYR 93 Ca -0.15 0.10 -0.04 0.00 -0.37 0.00 0.00 57.07 56.61 1yel s TYR 93 Cb -0.16 -2.02 -0.02 0.00 -0.40 0.00 0.00 41.96 39.36 1yel s TYR 93 CO 0.05 0.23 -0.02 0.08 -1.57 0.00 0.00 175.55 174.32 1yel s VAL 94 N 0.09 3.75 -0.06 0.71 1.01 0.23 -0.19 120.40 125.93 1yel s VAL 94 Ca 0.05 -0.38 0.02 0.00 0.00 0.00 0.00 61.98 61.66 1yel s VAL 94 Cb -0.12 -2.69 -0.03 0.00 0.00 0.00 0.00 36.38 33.54 1yel s VAL 94 CO 0.01 0.44 -0.10 -0.63 0.00 0.00 0.00 175.10 174.81 1yel s ILE 95 N 1.03 3.41 -0.11 2.22 1.01 0.34 -4.12 121.20 124.99 1yel s ILE 95 Ca 0.01 -0.59 0.01 0.00 0.00 0.00 0.00 60.65 60.09 1yel s ILE 95 Cb -0.14 -2.37 -0.01 0.00 0.01 0.00 0.00 42.46 39.94 1yel s ILE 95 CO 0.01 0.59 -0.16 -0.63 0.00 0.00 0.00 174.94 174.76 1yel s ILE 96 N -0.75 2.85 0.32 2.92 1.01 -1.26 0.04 121.20 126.34 1yel s ILE 96 Ca 0.12 -0.75 0.06 0.00 0.00 0.00 0.00 60.65 60.08 1yel s ILE 96 Cb -0.11 -2.16 -0.06 0.00 0.01 0.00 0.00 42.46 40.13 1yel s ILE 96 CO 0.01 0.54 -0.00 -0.72 0.00 0.00 0.00 174.94 174.77 1yel s TYR 97 N 0.16 2.09 0.00 3.97 1.13 0.75 -4.45 117.35 121.00 1yel s TYR 97 Ca -0.08 -0.78 0.00 0.00 -1.41 0.00 0.00 57.07 54.80 1yel s TYR 97 Cb -0.15 -1.31 0.00 0.00 -1.10 0.00 0.00 41.96 39.39 1yel s TYR 97 CO 0.05 0.23 0.00 0.41 -2.51 0.00 0.00 175.55 173.73 1yel n GLY 98 N -0.70 0.46 1.67 5.49 0.00 -1.26 -0.20 105.19 110.65 1yel n GLY 98 Ca -0.04 -0.40 -0.01 0.00 0.00 0.00 0.00 46.02 45.58 1yel n GLY 98 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1yel n HIS 99 N -0.84 -0.48 -2.74 1.61 8.25 -1.26 -4.32 115.22 115.43 1yel n HIS 99 Ca 0.00 0.20 -0.42 0.00 -0.26 0.00 0.00 57.72 57.24 1yel n HIS 99 Cb 0.41 -1.84 -0.03 0.00 1.12 0.00 0.00 29.99 29.65 1yel n HIS 99 CO 0.00 0.00 0.00 1.21 0.64 0.00 0.00 176.34 178.19 1yel s ASN 100 N -0.93 6.46 0.06 0.41 2.47 -1.26 -4.99 114.94 117.15 1yel s ASN 100 Ca 0.02 -1.49 -0.07 0.00 0.42 0.00 0.00 52.86 51.74 1yel s ASN 100 Cb -0.01 -2.48 -0.05 0.00 -1.45 0.00 0.00 41.25 37.26 1yel s ASN 100 CO 0.10 -1.37 0.33 -0.04 -3.72 0.00 0.00 177.10 172.41 1yel s MET 101 N 4.06 3.65 0.00 0.43 -1.94 -1.26 -5.10 119.30 119.14 1yel s MET 101 Ca 0.36 0.00 0.29 0.00 -1.71 0.00 0.00 55.69 54.64 1yel s MET 101 Cb -0.05 -3.01 1.76 0.00 2.01 0.00 0.00 34.83 35.54 1yel s MET 101 CO -0.04 0.59 2.09 0.00 -0.01 0.00 0.00 175.02 177.65