#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 0.58 -0.19 3.04 0.00 -1.26 -5.12 121.76 118.81 1yel s ALA 2 Ca 0.00 -0.12 -0.03 0.00 0.00 0.00 0.00 51.96 51.81 1yel s ALA 2 Cb 0.00 -0.79 -0.01 0.00 0.00 0.00 0.00 23.12 22.33 1yel s ALA 2 CO 0.00 -0.61 -0.08 -0.51 0.00 0.00 0.00 175.76 174.56 1yel s ASP 3 N 2.03 4.15 -0.12 0.00 1.11 -1.26 -4.99 116.67 117.60 1yel s ASP 3 Ca 0.04 -0.39 -0.10 0.00 0.18 0.00 0.00 52.55 52.28 1yel s ASP 3 Cb -0.13 -1.69 -0.09 0.00 1.07 0.00 0.00 42.92 42.08 1yel s ASP 3 CO -0.05 0.03 0.23 0.74 1.18 0.00 0.00 175.17 177.29 1yel h THR 4 N 5.64 0.57 -0.55 -1.27 2.02 -2.05 -3.50 112.91 113.77 1yel h THR 4 Ca -0.38 -1.45 0.00 0.00 0.77 0.00 0.00 66.41 65.35 1yel h THR 4 Cb 1.17 1.10 0.00 0.00 -1.74 0.00 0.00 68.15 68.68 1yel h THR 4 CO 0.60 0.19 0.00 0.61 0.37 0.00 0.00 175.52 177.29 1yel n GLY 5 N 1.71 0.43 3.65 2.16 0.00 -1.26 -4.56 105.19 107.32 1yel n GLY 5 Ca -0.05 -0.89 -0.42 0.00 0.00 0.00 0.00 46.02 44.67 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 0.00 4.23 -0.04 1.61 1.03 -1.26 -4.72 118.70 119.54 1yel s GLU 6 Ca 0.00 0.96 -0.12 0.00 0.03 0.00 0.00 54.97 55.84 1yel s GLU 6 Cb 0.00 -3.62 -0.05 0.00 -0.80 0.00 0.00 34.13 29.66 1yel s GLU 6 CO 0.00 -0.44 0.31 0.14 -1.33 0.00 0.00 175.26 173.94 1yel s VAL 7 N 2.55 5.21 -0.01 1.83 -7.23 0.17 -4.79 120.40 118.13 1yel s VAL 7 Ca 0.36 0.59 0.00 0.00 -1.81 0.00 0.00 61.98 61.12 1yel s VAL 7 Cb -0.16 -3.59 -0.04 0.00 0.56 0.00 0.00 36.38 33.15 1yel s VAL 7 CO 0.09 0.58 0.04 0.00 -0.31 0.00 0.00 175.10 175.50 1yel s GLN 8 N -1.09 2.93 -0.03 4.82 -2.07 -1.26 0.03 119.66 122.98 1yel s GLN 8 Ca 0.21 -0.53 -0.15 0.00 -1.82 0.00 0.00 55.36 53.06 1yel s GLN 8 Cb -0.15 -2.77 0.03 0.00 -1.09 0.00 0.00 33.01 29.03 1yel s GLN 8 CO 0.10 0.64 0.34 0.12 -1.32 0.00 0.00 175.29 175.17 1yel s PHE 9 N -1.11 -0.24 -0.15 9.60 5.36 -0.69 -4.98 117.98 125.78 1yel s PHE 9 Ca 0.20 0.41 -0.06 0.00 -0.96 0.00 0.00 56.93 56.52 1yel s PHE 9 Cb -0.12 0.12 -0.04 0.00 -0.34 0.00 0.00 43.02 42.64 1yel s PHE 9 CO 0.11 -0.37 0.06 0.00 -1.46 0.00 0.00 175.22 173.56 1yel s MET 10 N -1.11 3.67 -0.09 10.12 0.23 -1.26 -0.36 119.30 130.49 1yel s MET 10 Ca -0.12 -0.32 0.03 0.00 -1.03 0.00 0.00 55.69 54.26 1yel s MET 10 Cb -0.05 -3.12 0.01 0.00 -1.53 0.00 0.00 34.83 30.14 1yel s MET 10 CO 0.04 0.46 -0.19 0.21 -2.03 0.00 0.00 175.02 173.51 1yel s LYS 11 N -0.16 2.48 0.25 3.16 2.36 -0.72 -4.99 119.74 122.12 1yel s LYS 11 Ca 0.07 -0.67 -0.31 0.00 -2.55 0.00 0.00 55.97 52.51 1yel s LYS 11 Cb -0.12 -1.96 -0.11 0.00 -1.05 0.00 0.00 37.83 34.59 1yel s LYS 11 CO 0.01 0.07 1.61 -1.25 1.55 0.00 0.00 175.35 177.34 1yel s PRO 12 N 0.60 4.15 -0.20 4.03 0.04 -1.26 -4.16 135.00 138.19 1yel s PRO 12 Ca -0.14 2.53 -0.17 0.00 0.04 0.00 0.00 61.00 63.26 1yel s PRO 12 Cb -0.17 -3.06 -0.04 0.00 0.04 0.00 0.00 34.50 31.28 1yel s PRO 12 CO 0.05 -0.64 0.43 0.12 0.04 0.00 0.00 177.00 177.00 1yel s PHE 13 N 0.44 3.37 -0.18 0.56 2.19 -1.26 -4.98 117.98 118.11 1yel s PHE 13 Ca 0.67 0.65 0.00 0.00 0.33 0.00 0.00 56.93 58.58 1yel s PHE 13 Cb -0.47 -2.57 0.04 0.00 -1.31 0.00 0.00 43.02 38.71 1yel s PHE 13 CO 0.41 -0.05 -0.10 0.42 1.83 0.00 0.00 175.22 177.74 1yel s ILE 14 N 1.45 1.46 -0.80 3.12 1.01 -1.26 -4.43 121.20 121.76 1yel s ILE 14 Ca 0.20 -0.81 0.14 0.00 0.00 0.00 0.00 60.65 60.18 1yel s ILE 14 Cb -0.15 -1.53 0.13 0.00 0.01 0.00 0.00 42.46 40.92 1yel s ILE 14 CO 0.09 0.22 1.44 -0.24 0.00 0.00 0.00 174.94 176.44 1yel n SER 15 N 4.76 0.21 -0.23 3.58 2.88 -1.26 0.20 113.62 123.76 1yel n SER 15 Ca -0.14 0.57 -0.06 0.00 -1.33 0.00 0.00 58.87 57.90 1yel n SER 15 Cb 0.48 -0.61 0.04 0.00 -0.75 0.00 0.00 64.21 63.37 1yel n SER 15 CO 0.00 0.00 0.00 -0.08 -1.23 0.00 0.00 175.04 173.73 1yel h GLU 16 N 0.00 0.88 0.00 -1.46 4.81 -1.98 -2.99 114.58 113.84 1yel h GLU 16 Ca 0.00 -0.09 -0.22 0.00 -0.13 0.00 0.00 59.36 58.92 1yel h GLU 16 Cb 0.19 -0.18 -0.04 0.00 0.63 0.00 0.00 28.75 29.35 1yel h GLU 16 CO 0.00 0.65 -1.84 1.63 -0.73 0.00 0.00 179.01 178.72 1yel n LYS 17 N -4.57 0.37 0.00 1.92 4.01 -0.67 -4.62 118.16 114.61 1yel n LYS 17 Ca 0.05 0.09 0.02 0.00 -0.51 0.00 0.00 58.31 57.95 1yel n LYS 17 Cb 0.07 -1.29 0.09 0.00 -0.51 0.00 0.00 35.03 33.40 1yel n LYS 17 CO 0.00 0.00 0.00 0.43 -1.11 0.00 0.00 177.40 176.72 1yel n SER 18 N -2.96 0.00 0.23 4.39 7.64 0.13 -0.62 113.62 122.43 1yel n SER 18 Ca -0.26 -1.32 0.14 0.00 1.01 0.00 0.00 58.87 58.44 1yel n SER 18 Cb 0.78 0.00 0.44 0.00 -1.01 0.00 0.00 64.21 64.41 1yel n SER 18 CO 0.00 0.00 0.00 -1.28 -3.01 0.00 0.00 175.04 170.75 1yel h SER 19 N 0.00 0.00 0.00 6.43 0.87 -1.70 -3.41 113.55 115.74 1yel h SER 19 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 1yel h SER 19 Cb 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 61.96 1yel h SER 19 CO 0.00 0.00 0.00 1.17 -0.53 0.00 0.00 176.83 177.47 1yel n LYS 20 N -2.97 0.00 -4.14 2.24 4.81 -0.11 -4.67 118.16 113.32 1yel n LYS 20 Ca 0.02 0.00 -0.09 0.00 -0.87 0.00 0.00 58.31 57.37 1yel n LYS 20 Cb 0.40 -0.46 -0.10 0.00 0.02 0.00 0.00 35.03 34.89 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 -1.72 0.56 -0.29 3.14 1.04 0.21 -3.35 113.70 113.30 1yel s SER 21 Ca 0.00 -1.10 -0.10 0.00 0.48 0.00 0.00 55.95 55.23 1yel s SER 21 Cb 0.00 0.22 -0.03 0.00 0.10 0.00 0.00 66.02 66.31 1yel s SER 21 CO 0.00 -0.63 0.15 -0.76 0.98 0.00 0.00 173.24 172.97 1yel s LEU 22 N -3.01 3.91 -0.34 2.42 1.43 0.12 -2.09 118.68 121.11 1yel s LEU 22 Ca 0.16 -0.27 -0.29 0.00 -1.03 0.00 0.00 54.13 52.70 1yel s LEU 22 Cb 0.07 -2.02 0.01 0.00 0.03 0.00 0.00 46.19 44.28 1yel s LEU 22 CO -0.03 -0.11 1.25 -0.70 0.23 0.00 0.00 176.35 176.99 1yel s GLU 23 N 1.67 3.87 -0.13 1.70 2.56 -1.26 -0.74 118.70 126.37 1yel s GLU 23 Ca 0.06 1.08 -0.00 0.00 0.00 0.00 0.00 54.97 56.11 1yel s GLU 23 Cb -0.16 -3.87 -0.02 0.00 2.00 0.00 0.00 34.13 32.08 1yel s GLU 23 CO 0.07 -1.17 -0.11 0.42 -0.56 0.00 0.00 175.26 173.91 1yel s ILE 24 N 4.38 3.21 0.22 -3.70 1.01 -1.20 -4.97 121.20 120.15 1yel s ILE 24 Ca 0.54 -0.61 -0.29 0.00 0.00 0.00 0.00 60.65 60.29 1yel s ILE 24 Cb -0.14 -2.35 -0.16 0.00 0.01 0.00 0.00 42.46 39.82 1yel s ILE 24 CO 0.24 0.53 0.77 -2.65 0.00 0.00 0.00 174.94 173.83 1yel n PRO 25 N 3.40 0.59 -0.11 2.79 -0.02 -1.26 -4.49 135.00 135.91 1yel n PRO 25 Ca -0.18 0.21 -0.09 0.00 -2.02 0.00 0.00 63.50 61.42 1yel n PRO 25 Cb 0.53 -1.41 -0.01 0.00 -0.02 0.00 0.00 33.50 32.59 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 1.63 0.43 -1.33 2.45 5.85 -1.96 -1.18 115.31 121.19 1yel h LEU 26 Ca -0.34 -0.10 -0.05 0.00 0.84 0.00 0.00 57.88 58.23 1yel h LEU 26 Cb 1.39 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 42.30 1yel h LEU 26 CO 0.60 0.40 -0.11 1.23 -0.34 0.00 0.00 178.44 180.22 1yel h GLY 27 N 0.42 0.34 1.62 3.75 0.00 -1.95 -1.28 103.07 105.97 1yel h GLY 27 Ca 0.12 -0.21 -0.23 0.00 0.00 0.00 0.00 47.33 47.01 1yel h GLY 27 CO -0.02 0.20 -0.99 -2.75 0.00 0.00 0.00 176.54 172.98 1yel h PHE 28 N 0.30 0.51 -0.33 5.60 3.57 -1.85 -2.97 116.94 121.77 1yel h PHE 28 Ca 0.06 -0.30 -0.05 0.00 3.53 0.00 0.00 57.97 61.21 1yel h PHE 28 Cb 0.38 -0.05 -0.01 0.00 2.79 0.00 0.00 35.95 39.06 1yel h PHE 28 CO 0.01 1.14 0.00 -0.97 -2.23 0.00 0.00 178.31 176.26 1yel h ASN 29 N 0.17 0.57 0.47 0.41 -1.24 -0.80 -2.58 115.58 112.57 1yel h ASN 29 Ca -0.08 -0.30 0.00 0.00 0.71 0.00 0.00 56.30 56.62 1yel h ASN 29 Cb 1.64 -0.15 0.00 0.00 0.73 0.00 0.00 38.32 40.54 1yel h ASN 29 CO 0.16 0.73 0.00 1.21 -1.29 0.00 0.00 177.43 178.25 1yel n GLU 30 N -4.54 0.14 0.23 6.67 2.13 -0.52 -0.76 120.64 123.98 1yel n GLU 30 Ca -0.02 0.45 0.14 0.00 0.66 0.00 0.00 57.16 58.40 1yel n GLU 30 Cb 0.26 -1.81 0.45 0.00 0.27 0.00 0.00 31.44 30.62 1yel n GLU 30 CO 0.00 0.00 0.00 -0.92 -0.41 0.00 0.00 177.13 175.80 1yel h TYR 31 N 0.00 0.00 -2.76 4.31 3.20 -1.29 -3.40 116.97 117.03 1yel h TYR 31 Ca 0.00 0.00 -0.57 0.00 3.14 0.00 0.00 58.73 61.30 1yel h TYR 31 Cb 0.23 0.00 -0.40 0.00 1.54 0.00 0.00 36.73 38.11 1yel h TYR 31 CO 0.00 0.00 -0.80 -0.59 -1.64 0.00 0.00 178.16 175.13 1yel s PHE 32 N -3.41 0.84 0.05 -3.82 -0.71 0.06 -5.11 117.98 105.88 1yel s PHE 32 Ca 0.04 -1.48 -0.27 0.00 -1.04 0.00 0.00 56.93 54.18 1yel s PHE 32 Cb 0.08 -1.10 -0.05 0.00 -1.21 0.00 0.00 43.02 40.73 1yel s PHE 32 CO 0.58 -0.83 0.83 -2.14 -1.34 0.00 0.00 175.22 172.32 1yel s PRO 33 N 1.38 4.56 0.02 1.99 0.02 -1.26 -4.95 135.00 136.76 1yel s PRO 33 Ca 0.14 1.19 -0.20 0.00 0.02 0.00 0.00 61.00 62.16 1yel s PRO 33 Cb -0.20 -3.38 0.04 0.00 0.02 0.00 0.00 34.50 30.98 1yel s PRO 33 CO -0.14 0.23 0.44 0.00 -0.33 0.00 0.00 177.00 177.20 1yel s ALA 34 N 0.08 -1.11 0.64 -1.55 0.00 -1.26 -5.12 121.76 113.44 1yel s ALA 34 Ca 0.42 0.50 -0.18 0.00 0.00 0.00 0.00 51.96 52.69 1yel s ALA 34 Cb -0.21 0.24 -0.01 0.00 0.00 0.00 0.00 23.12 23.14 1yel s ALA 34 CO 0.25 -0.41 1.26 -1.25 0.00 0.00 0.00 175.76 175.62 1yel s PRO 35 N -2.03 2.63 -0.08 0.00 0.04 -1.26 -4.89 135.00 129.41 1yel s PRO 35 Ca -0.08 1.97 -0.30 0.00 0.04 0.00 0.00 61.00 62.64 1yel s PRO 35 Cb -0.02 -1.87 -0.05 0.00 0.04 0.00 0.00 34.50 32.61 1yel s PRO 35 CO 0.01 -1.51 1.61 -0.59 0.04 0.00 0.00 177.00 176.55 1yel s PHE 36 N -1.50 2.09 0.48 0.56 -0.71 -1.26 -4.98 117.98 112.65 1yel s PHE 36 Ca 0.80 0.32 -0.05 0.00 -1.04 0.00 0.00 56.93 56.96 1yel s PHE 36 Cb -0.35 -3.87 -0.04 0.00 -1.21 0.00 0.00 43.02 37.56 1yel s PHE 36 CO 0.38 -3.53 0.78 -1.25 -1.34 0.00 0.00 175.22 170.27 1yel s PRO 37 N 4.02 3.55 -0.13 1.99 0.04 -1.26 -5.03 135.00 138.17 1yel s PRO 37 Ca 0.71 0.20 -0.07 0.00 0.04 0.00 0.00 61.00 61.89 1yel s PRO 37 Cb -0.31 -2.38 -0.03 0.00 0.04 0.00 0.00 34.50 31.82 1yel s PRO 37 CO 0.28 -0.20 -0.06 0.82 0.04 0.00 0.00 177.00 177.87 1yel h ILE 38 N 0.24 0.10 -3.57 0.56 1.08 -1.94 -3.43 117.51 110.55 1yel h ILE 38 Ca -0.47 -1.09 -0.36 0.00 -0.39 0.00 0.00 64.86 62.55 1yel h ILE 38 Cb 1.20 0.20 -0.17 0.00 -3.07 0.00 0.00 36.82 34.99 1yel h ILE 38 CO 0.62 0.03 -0.74 0.42 -0.69 0.00 0.00 178.15 177.79 1yel s THR 39 N -1.98 1.15 0.18 -0.27 -4.23 -1.26 -3.23 115.64 106.00 1yel s THR 39 Ca -0.10 -1.79 0.04 0.00 -1.18 0.00 0.00 61.69 58.66 1yel s THR 39 Cb 0.01 -1.56 -0.05 0.00 1.34 0.00 0.00 72.50 72.25 1yel s THR 39 CO 0.16 -0.56 -0.06 0.68 -0.54 0.00 0.00 174.62 174.30 1yel s VAL 40 N -2.59 1.12 -0.06 2.29 -7.23 0.12 -4.89 120.40 109.17 1yel s VAL 40 Ca 0.10 -2.05 0.06 0.00 -1.81 0.00 0.00 61.98 58.27 1yel s VAL 40 Cb -0.02 -2.07 -0.01 0.00 0.56 0.00 0.00 36.38 34.84 1yel s VAL 40 CO 0.01 -0.56 -0.23 -0.62 -0.31 0.00 0.00 175.10 173.39 1yel s ASP 41 N -3.23 2.88 -0.20 4.85 2.15 -1.16 -0.45 116.67 121.51 1yel s ASP 41 Ca 0.22 -0.48 -0.05 0.00 0.43 0.00 0.00 52.55 52.67 1yel s ASP 41 Cb 0.04 -0.82 -0.03 0.00 -0.30 0.00 0.00 42.92 41.81 1yel s ASP 41 CO 0.04 0.22 0.01 -0.76 -0.17 0.00 0.00 175.17 174.51 1yel s LEU 42 N -0.09 3.32 -0.13 -1.34 1.43 0.93 -2.61 118.68 120.18 1yel s LEU 42 Ca -0.05 -0.17 -0.07 0.00 -1.03 0.00 0.00 54.13 52.82 1yel s LEU 42 Cb -0.14 -1.84 -0.04 0.00 0.03 0.00 0.00 46.19 44.21 1yel s LEU 42 CO 0.04 0.08 0.11 -0.76 0.23 0.00 0.00 176.35 176.04 1yel s LEU 43 N 0.90 4.16 -0.02 1.79 2.01 0.15 -0.94 118.68 126.72 1yel s LEU 43 Ca 0.01 0.34 0.04 0.00 0.01 0.00 0.00 54.13 54.53 1yel s LEU 43 Cb -0.14 -2.02 -0.03 0.00 0.01 0.00 0.00 46.19 44.01 1yel s LEU 43 CO 0.02 0.35 -0.11 -0.62 1.01 0.00 0.00 176.35 176.99 1yel s ASP 44 N -0.66 4.26 0.54 2.29 2.15 0.10 0.20 116.67 125.56 1yel s ASP 44 Ca 0.12 -0.20 0.32 0.00 0.43 0.00 0.00 52.55 53.22 1yel s ASP 44 Cb -0.12 -0.92 1.47 0.00 -0.30 0.00 0.00 42.92 43.05 1yel s ASP 44 CO 0.02 0.31 2.04 0.22 -0.17 0.00 0.00 175.17 177.59 1yel h TYR 45 N 4.91 0.00 -0.03 -5.34 3.20 -1.84 -2.31 116.97 115.56 1yel h TYR 45 Ca -0.48 0.00 -0.17 0.00 3.14 0.00 0.00 58.73 61.22 1yel h TYR 45 Cb 1.16 0.00 -0.01 0.00 1.54 0.00 0.00 36.73 39.42 1yel h TYR 45 CO 0.54 0.08 -0.74 0.77 -1.64 0.00 0.00 178.16 177.17 1yel h SER 46 N 0.00 0.23 0.00 -2.11 0.02 -1.92 -3.46 113.55 106.31 1yel h SER 46 Ca -0.00 -0.16 0.00 0.00 -0.84 0.00 0.00 61.79 60.79 1yel h SER 46 Cb 0.43 -0.07 0.00 0.00 0.14 0.00 0.00 62.40 62.90 1yel h SER 46 CO 0.01 0.89 0.00 0.61 -1.14 0.00 0.00 176.83 177.20 1yel n GLY 47 N 0.57 -0.14 3.90 -3.77 0.00 -0.87 -5.08 105.19 99.80 1yel n GLY 47 Ca -0.03 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.71 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 3.61 -0.13 1.61 1.81 -1.24 -4.90 118.95 119.70 1yel s ARG 48 Ca 0.00 0.32 -0.12 0.00 -1.72 0.00 0.00 55.73 54.21 1yel s ARG 48 Cb 0.00 -2.35 0.03 0.00 -0.45 0.00 0.00 34.95 32.18 1yel s ARG 48 CO 0.00 -0.20 0.35 -1.54 -0.68 0.00 0.00 175.30 173.23 1yel s SER 49 N -3.88 -0.36 -0.08 0.23 1.04 -1.26 -0.72 113.70 108.67 1yel s SER 49 Ca 0.49 0.69 0.01 0.00 0.48 0.00 0.00 55.95 57.63 1yel s SER 49 Cb -0.10 0.71 0.02 0.00 0.10 0.00 0.00 66.02 66.74 1yel s SER 49 CO 0.42 -0.12 -0.10 0.26 0.98 0.00 0.00 173.24 174.68 1yel s TRP 50 N 0.17 1.42 -0.35 5.02 0.51 -0.12 -4.96 118.94 120.62 1yel s TRP 50 Ca -0.00 -0.57 -0.23 0.00 -2.12 0.00 0.00 56.10 53.18 1yel s TRP 50 Cb -0.02 -1.09 0.01 0.00 -0.81 0.00 0.00 33.47 31.56 1yel s TRP 50 CO 0.01 -0.34 0.77 0.99 -0.51 0.00 0.00 176.95 177.87 1yel s THR 51 N 0.97 4.76 0.23 2.01 2.01 -1.26 -0.05 115.64 124.30 1yel s THR 51 Ca -0.09 0.89 0.10 0.00 0.31 0.00 0.00 61.69 62.91 1yel s THR 51 Cb -0.15 -4.19 -0.05 0.00 0.01 0.00 0.00 72.50 68.13 1yel s THR 51 CO 0.00 -0.39 -0.19 0.68 -0.69 0.00 0.00 174.62 174.02 1yel s VAL 52 N 3.04 2.20 -0.16 3.82 -7.23 0.41 -4.81 120.40 117.66 1yel s VAL 52 Ca 0.31 -2.22 -0.08 0.00 -1.81 0.00 0.00 61.98 58.18 1yel s VAL 52 Cb -0.13 -2.14 -0.04 0.00 0.56 0.00 0.00 36.38 34.62 1yel s VAL 52 CO 0.16 -0.37 0.11 -0.60 -0.31 0.00 0.00 175.10 174.09 1yel s ARG 53 N -3.27 3.82 0.05 4.82 3.52 -1.26 0.16 118.95 126.80 1yel s ARG 53 Ca 0.24 -0.23 0.04 0.00 -0.13 0.00 0.00 55.73 55.66 1yel s ARG 53 Cb -0.05 -3.26 -0.02 0.00 -1.56 0.00 0.00 34.95 30.05 1yel s ARG 53 CO 0.11 0.48 -0.13 1.41 -0.81 0.00 0.00 175.30 176.36 1yel s MET 54 N -0.18 0.79 -0.08 5.12 -2.45 -1.20 -0.14 119.30 121.16 1yel s MET 54 Ca 0.10 -0.82 -0.18 0.00 -1.25 0.00 0.00 55.69 53.54 1yel s MET 54 Cb -0.12 -0.75 0.04 0.00 1.25 0.00 0.00 34.83 35.25 1yel s MET 54 CO 0.01 0.17 0.42 0.21 1.05 0.00 0.00 175.02 176.88 1yel s LYS 55 N -1.44 0.68 -0.13 4.11 2.47 -0.03 -4.53 119.74 120.86 1yel s LYS 55 Ca -0.02 0.18 -0.18 0.00 -1.56 0.00 0.00 55.97 54.39 1yel s LYS 55 Cb -0.09 0.31 -0.04 0.00 -1.46 0.00 0.00 37.83 36.55 1yel s LYS 55 CO 0.01 -0.16 0.48 0.15 0.16 0.00 0.00 175.35 176.00 1yel s LYS 56 N -0.72 4.31 -0.21 4.03 1.02 -1.26 -1.04 119.74 125.87 1yel s LYS 56 Ca -0.08 0.44 -0.04 0.00 0.02 0.00 0.00 55.97 56.31 1yel s LYS 56 Cb -0.04 -3.46 0.07 0.00 -0.52 0.00 0.00 37.83 33.88 1yel s LYS 56 CO 0.04 0.10 0.08 1.03 -0.92 0.00 0.00 175.35 175.67 1yel s ARG 57 N 0.83 0.34 5.99 1.68 0.52 0.26 -4.97 118.95 123.60 1yel s ARG 57 Ca 0.26 -0.34 0.00 0.00 -0.52 0.00 0.00 55.73 55.12 1yel s ARG 57 Cb -0.15 -1.85 0.00 0.00 0.52 0.00 0.00 34.95 33.47 1yel s ARG 57 CO 0.10 -0.73 0.00 0.41 0.02 0.00 0.00 175.30 175.10 1yel n GLY 58 N 5.16 1.87 0.19 -3.53 0.00 -1.26 -3.02 105.19 104.61 1yel n GLY 58 Ca -0.07 -0.59 0.05 0.00 0.00 0.00 0.00 46.02 45.40 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 8.00 2.35 -4.43 1.61 -0.58 -1.26 -5.01 120.64 121.32 1yel n GLU 59 Ca 0.00 -0.51 -0.27 0.00 -0.42 0.00 0.00 57.16 55.96 1yel n GLU 59 Cb 0.00 -1.06 -0.10 0.00 -0.57 0.00 0.00 31.44 29.71 1yel n GLU 59 CO 0.00 0.00 0.00 -1.59 -0.48 0.00 0.00 177.13 175.06 1yel s LYS 60 N -1.43 2.07 -0.05 3.49 -2.85 -1.17 -4.72 119.74 115.08 1yel s LYS 60 Ca 0.08 -2.01 0.01 0.00 -1.00 0.00 0.00 55.97 53.05 1yel s LYS 60 Cb 0.08 -1.77 -0.03 0.00 -2.06 0.00 0.00 37.83 34.04 1yel s LYS 60 CO 0.27 -0.08 -0.05 0.14 0.10 0.00 0.00 175.35 175.73 1yel s VAL 61 N -2.67 3.85 -0.12 1.79 -7.23 -1.26 -0.57 120.40 114.20 1yel s VAL 61 Ca 0.37 -0.51 0.01 0.00 -1.81 0.00 0.00 61.98 60.04 1yel s VAL 61 Cb 0.08 -2.62 -0.02 0.00 0.56 0.00 0.00 36.38 34.38 1yel s VAL 61 CO 0.20 0.54 -0.14 -0.36 -0.31 0.00 0.00 175.10 175.02 1yel s PHE 62 N -0.89 2.78 -0.62 2.82 0.40 -0.20 -3.28 117.98 118.99 1yel s PHE 62 Ca 0.14 -0.59 -0.23 0.00 -0.60 0.00 0.00 56.93 55.65 1yel s PHE 62 Cb -0.11 -1.80 0.06 0.00 0.51 0.00 0.00 43.02 41.68 1yel s PHE 62 CO 0.04 -0.16 0.93 -1.17 0.70 0.00 0.00 175.22 175.55 1yel s LEU 63 N 0.18 4.36 0.00 -0.37 0.20 0.08 -0.85 118.68 122.28 1yel s LEU 63 Ca -0.08 -0.81 0.00 0.00 0.69 0.00 0.00 54.13 53.93 1yel s LEU 63 Cb -0.15 -2.54 0.00 0.00 -0.43 0.00 0.00 46.19 43.07 1yel s LEU 63 CO 0.05 -1.34 0.00 0.35 -0.29 0.00 0.00 176.35 175.13 1yel n THR 64 N 5.97 0.00 -1.97 3.68 -2.24 0.80 0.11 114.28 120.63 1yel n THR 64 Ca -0.03 0.00 -0.42 0.00 -2.27 0.00 0.00 64.05 61.33 1yel n THR 64 Cb 0.46 -1.17 -0.03 0.00 -2.10 0.00 0.00 70.33 67.49 1yel n THR 64 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 1yel s VAL 65 N -0.37 3.35 0.00 2.28 1.01 -1.26 -2.91 120.40 122.50 1yel s VAL 65 Ca 0.00 0.61 0.00 0.00 0.00 0.00 0.00 61.98 62.59 1yel s VAL 65 Cb 0.00 -3.39 0.00 0.00 0.00 0.00 0.00 36.38 32.99 1yel s VAL 65 CO 0.00 -0.03 0.00 0.61 0.00 0.00 0.00 175.10 175.68 1yel n GLY 66 N 4.07 1.37 0.33 4.51 0.00 -1.26 -4.00 105.19 110.21 1yel n GLY 66 Ca 0.17 -0.08 0.18 0.00 0.00 0.00 0.00 46.02 46.29 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 -1.64 -1.94 115.95 116.39 1yel h TRP 67 Ca 0.00 0.00 0.10 0.00 1.13 0.00 0.00 58.89 60.12 1yel h TRP 67 Cb 0.00 0.00 -0.03 0.00 -0.51 0.00 0.00 29.16 28.62 1yel h TRP 67 CO 0.00 0.00 0.34 1.49 -1.03 0.00 0.00 178.44 179.24 1yel h GLU 68 N 0.00 0.25 -0.43 2.65 4.81 -1.82 0.22 114.58 120.27 1yel h GLU 68 Ca 0.03 -0.02 -0.06 0.00 -0.13 0.00 0.00 59.36 59.19 1yel h GLU 68 Cb 0.25 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 29.55 1yel h GLU 68 CO -0.00 0.17 0.01 -0.91 -0.73 0.00 0.00 179.01 177.55 1yel h ASN 69 N 0.26 0.64 -0.00 1.04 2.35 -1.71 0.34 115.58 118.50 1yel h ASN 69 Ca 0.23 -0.14 -0.00 0.00 -0.55 0.00 0.00 56.30 55.85 1yel h ASN 69 Cb 0.57 -0.17 0.00 0.00 0.05 0.00 0.00 38.32 38.77 1yel h ASN 69 CO -0.05 0.70 -0.00 0.15 -1.65 0.00 0.00 177.43 176.58 1yel h PHE 70 N 0.64 0.00 -0.23 1.19 3.04 -1.16 -0.54 116.94 119.89 1yel h PHE 70 Ca 0.13 -0.00 -0.01 0.00 3.98 0.00 0.00 57.97 62.08 1yel h PHE 70 Cb 0.38 -0.00 -0.01 0.00 2.56 0.00 0.00 35.95 38.88 1yel h PHE 70 CO 0.02 0.68 0.12 -0.24 -2.02 0.00 0.00 178.31 176.87 1yel h VAL 71 N -0.68 1.12 -0.02 1.41 3.04 -1.15 -1.20 116.25 118.78 1yel h VAL 71 Ca -0.00 -0.32 -0.15 0.00 -1.01 0.00 0.00 66.70 65.23 1yel h VAL 71 Cb 0.68 0.91 -0.02 0.00 -2.01 0.00 0.00 31.29 30.86 1yel h VAL 71 CO 0.00 0.11 -0.66 0.07 -1.01 0.00 0.00 177.57 176.08 1yel h LYS 72 N 0.25 0.08 -0.17 4.17 2.10 -1.02 0.80 116.57 122.78 1yel h LYS 72 Ca 0.08 -0.06 -0.22 0.00 -2.00 0.00 0.00 60.65 58.45 1yel h LYS 72 Cb 0.07 0.01 0.01 0.00 -0.90 0.00 0.00 32.23 31.43 1yel h LYS 72 CO -0.01 0.71 -0.76 0.22 -2.00 0.00 0.00 179.45 177.61 1yel h ASP 73 N 0.06 0.96 1.18 7.07 3.58 -0.70 -3.05 116.42 125.52 1yel h ASP 73 Ca -0.01 -0.62 -0.04 0.00 0.42 0.00 0.00 57.03 56.78 1yel h ASP 73 Cb 1.18 -0.28 -0.01 0.00 1.72 0.00 0.00 39.33 41.94 1yel h ASP 73 CO 0.09 1.42 -0.84 -1.13 -2.88 0.00 0.00 179.24 175.91 1yel h ASN 74 N 0.56 0.00 -5.52 2.28 -0.73 -1.32 -3.49 115.58 107.36 1yel h ASN 74 Ca -0.05 0.00 -0.02 0.00 1.87 0.00 0.00 56.30 58.11 1yel h ASN 74 Cb 1.39 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.98 1yel h ASN 74 CO 0.16 0.15 -0.96 -3.20 -0.37 0.00 0.00 177.43 173.20 1yel n ASN 75 N -2.85 -7.58 -4.06 1.15 2.85 0.25 -5.06 115.26 99.95 1yel n ASN 75 Ca -0.01 1.04 -0.10 0.00 -0.11 0.00 0.00 54.58 55.41 1yel n ASN 75 Cb 0.61 -4.28 -0.09 0.00 1.24 0.00 0.00 39.78 37.27 1yel n ASN 75 CO 0.00 0.00 0.00 -1.48 -2.11 0.00 0.00 177.26 173.67 1yel s LEU 76 N -1.60 1.33 0.24 1.20 0.05 -1.04 -5.03 118.68 113.82 1yel s LEU 76 Ca 0.04 -1.06 -0.01 0.00 0.05 0.00 0.00 54.13 53.15 1yel s LEU 76 Cb -0.01 0.74 -0.03 0.00 -2.05 0.00 0.00 46.19 44.84 1yel s LEU 76 CO 0.59 -0.82 0.21 -1.83 -0.55 0.00 0.00 176.35 173.95 1yel s GLU 77 N -4.02 1.37 0.02 1.48 -1.05 -1.26 -4.93 118.70 110.31 1yel s GLU 77 Ca 0.22 -1.67 -0.31 0.00 -0.15 0.00 0.00 54.97 53.06 1yel s GLU 77 Cb 0.05 0.31 -0.10 0.00 -0.44 0.00 0.00 34.13 33.95 1yel s GLU 77 CO 0.02 -0.48 1.93 -0.40 0.95 0.00 0.00 175.26 177.28 1yel n ASP 78 N -0.57 3.98 0.00 0.83 5.75 -1.26 -3.30 116.55 121.97 1yel n ASP 78 Ca 0.03 0.93 0.00 0.00 -0.01 0.00 0.00 54.79 55.74 1yel n ASP 78 Cb 0.65 -1.49 0.00 0.00 -1.03 0.00 0.00 41.12 39.24 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 4.47 2.56 3.92 6.12 0.00 -1.26 -4.94 105.19 116.06 1yel n GLY 79 Ca 0.20 -0.28 -0.27 0.00 0.00 0.00 0.00 46.02 45.67 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 3.55 0.13 1.61 1.02 -1.21 -5.10 119.74 119.74 1yel s LYS 80 Ca 0.00 -0.23 0.05 0.00 0.02 0.00 0.00 55.97 55.82 1yel s LYS 80 Cb 0.00 -2.73 -0.04 0.00 -0.52 0.00 0.00 37.83 34.54 1yel s LYS 80 CO 0.00 0.28 -0.12 0.71 -0.92 0.00 0.00 175.35 175.29 1yel s TYR 81 N -2.05 1.32 0.06 3.18 2.02 -1.26 -4.52 117.35 116.11 1yel s TYR 81 Ca 0.41 -0.63 0.02 0.00 -0.37 0.00 0.00 57.07 56.50 1yel s TYR 81 Cb -0.11 -0.68 -0.03 0.00 -0.40 0.00 0.00 41.96 40.74 1yel s TYR 81 CO 0.31 0.12 -0.07 -0.48 -1.57 0.00 0.00 175.55 173.86 1yel s LEU 82 N -2.71 2.36 0.03 -1.29 0.05 -1.26 -0.58 118.68 115.28 1yel s LEU 82 Ca 0.11 -0.73 0.04 0.00 0.05 0.00 0.00 54.13 53.61 1yel s LEU 82 Cb -0.02 -0.11 -0.03 0.00 -2.05 0.00 0.00 46.19 43.97 1yel s LEU 82 CO 0.02 -0.32 -0.08 -1.10 -0.55 0.00 0.00 176.35 174.32 1yel s GLN 83 N -2.47 2.42 -0.19 1.48 -0.21 0.80 -1.76 119.66 119.73 1yel s GLN 83 Ca -0.02 -0.81 -0.01 0.00 0.02 0.00 0.00 55.36 54.54 1yel s GLN 83 Cb -0.04 -2.43 0.01 0.00 1.00 0.00 0.00 33.01 31.55 1yel s GLN 83 CO -0.02 0.57 -0.15 -0.06 -2.12 0.00 0.00 175.29 173.52 1yel s PHE 84 N -1.04 2.84 -0.35 0.91 0.08 0.51 -0.82 117.98 120.11 1yel s PHE 84 Ca 0.18 -1.41 -0.15 0.00 0.12 0.00 0.00 56.93 55.67 1yel s PHE 84 Cb -0.11 -1.98 -0.01 0.00 -0.57 0.00 0.00 43.02 40.35 1yel s PHE 84 CO 0.09 -0.72 0.35 0.42 -0.10 0.00 0.00 175.22 175.26 1yel s ILE 85 N 1.34 5.18 -0.01 0.64 1.01 1.00 -1.70 121.20 128.64 1yel s ILE 85 Ca 0.05 -0.04 0.05 0.00 0.00 0.00 0.00 60.65 60.70 1yel s ILE 85 Cb -0.13 -3.84 -0.01 0.00 0.01 0.00 0.00 42.46 38.49 1yel s ILE 85 CO -0.10 -0.12 -0.15 -0.47 0.00 0.00 0.00 174.94 174.10 1yel s TYR 86 N 1.99 1.35 0.28 3.97 5.04 0.10 -0.95 117.35 129.13 1yel s TYR 86 Ca 0.11 -0.26 0.04 0.00 -2.44 0.00 0.00 57.07 54.52 1yel s TYR 86 Cb -0.17 -0.87 -0.06 0.00 0.35 0.00 0.00 41.96 41.21 1yel s TYR 86 CO 0.12 -0.03 0.02 0.34 -1.34 0.00 0.00 175.55 174.66 1yel s ASP 87 N -0.32 2.13 -0.65 4.32 2.15 -1.26 -0.66 116.67 122.37 1yel s ASP 87 Ca 0.05 -1.30 -0.26 0.00 0.43 0.00 0.00 52.55 51.48 1yel s ASP 87 Cb -0.06 -0.04 -0.06 0.00 -0.30 0.00 0.00 42.92 42.46 1yel s ASP 87 CO -0.00 -0.55 2.15 -0.13 -0.17 0.00 0.00 175.17 176.47 1yel s ARG 88 N -3.87 2.26 0.00 4.34 3.00 -1.26 -4.60 118.95 118.82 1yel s ARG 88 Ca 0.33 0.70 0.00 0.00 0.00 0.00 0.00 55.73 56.76 1yel s ARG 88 Cb 0.07 -4.63 0.00 0.00 0.00 0.00 0.00 34.95 30.38 1yel s ARG 88 CO 0.12 -3.32 0.00 -3.47 0.00 0.00 0.00 175.30 168.64 1yel n ASP 89 N 15.01 0.00 -0.25 0.23 2.03 -1.26 -5.01 116.55 127.30 1yel n ASP 89 Ca 0.34 0.00 0.09 0.00 0.52 0.00 0.00 54.79 55.73 1yel n ASP 89 Cb 0.51 0.00 0.16 0.00 -0.72 0.00 0.00 41.12 41.06 1yel n ASP 89 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 1yel n ARG 90 N 0.00 1.77 -3.74 -0.67 3.00 -1.26 -4.98 116.66 110.77 1yel n ARG 90 Ca 0.00 -2.55 -0.37 0.00 -0.01 0.00 0.00 57.85 54.92 1yel n ARG 90 Cb 0.00 -1.53 -0.12 0.00 0.00 0.00 0.00 32.46 30.80 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 -2.70 4.24 -0.08 0.55 2.01 -1.26 -3.00 115.64 115.39 1yel s THR 91 Ca 0.32 -0.36 0.04 0.00 0.31 0.00 0.00 61.69 61.99 1yel s THR 91 Cb 0.27 -3.07 -0.01 0.00 0.01 0.00 0.00 72.50 69.70 1yel s THR 91 CO 0.04 0.23 -0.21 -0.36 -0.69 0.00 0.00 174.62 173.63 1yel s PHE 92 N 1.58 2.58 -0.32 4.92 0.40 -1.07 -4.23 117.98 121.84 1yel s PHE 92 Ca 0.05 -0.72 -0.11 0.00 -0.60 0.00 0.00 56.93 55.55 1yel s PHE 92 Cb -0.16 -1.68 -0.02 0.00 0.51 0.00 0.00 43.02 41.67 1yel s PHE 92 CO 0.04 -0.22 0.20 0.71 0.70 0.00 0.00 175.22 176.65 1yel s TYR 93 N 0.00 3.21 -0.18 0.36 2.02 -0.13 -0.68 117.35 121.95 1yel s TYR 93 Ca -0.07 -0.30 -0.10 0.00 -0.37 0.00 0.00 57.07 56.23 1yel s TYR 93 Cb -0.15 -2.42 -0.05 0.00 -0.40 0.00 0.00 41.96 38.95 1yel s TYR 93 CO 0.05 -0.37 0.14 0.54 -1.57 0.00 0.00 175.55 174.34 1yel s VAL 94 N 1.69 5.43 -0.06 0.71 0.11 0.13 -0.00 120.40 128.40 1yel s VAL 94 Ca 0.06 0.20 0.01 0.00 -2.93 0.00 0.00 61.98 59.32 1yel s VAL 94 Cb -0.17 -3.46 0.02 0.00 -1.53 0.00 0.00 36.38 31.24 1yel s VAL 94 CO 0.09 0.47 -0.08 -0.51 -3.33 0.00 0.00 175.10 171.75 1yel s ILE 95 N 0.08 0.81 -0.02 7.04 2.07 0.00 -3.93 121.20 127.26 1yel s ILE 95 Ca 0.10 -0.27 -0.09 0.00 -1.41 0.00 0.00 60.65 58.98 1yel s ILE 95 Cb -0.11 -0.79 -0.05 0.00 0.13 0.00 0.00 42.46 41.63 1yel s ILE 95 CO -0.01 0.29 0.29 -0.51 -1.91 0.00 0.00 174.94 173.09 1yel s ILE 96 N 0.95 5.26 -0.38 2.00 2.07 -1.26 -0.14 121.20 129.70 1yel s ILE 96 Ca -0.10 0.40 -0.27 0.00 -1.41 0.00 0.00 60.65 59.28 1yel s ILE 96 Cb -0.15 -3.57 0.02 0.00 0.13 0.00 0.00 42.46 38.89 1yel s ILE 96 CO 0.00 0.49 0.98 -0.31 -1.91 0.00 0.00 174.94 174.19 1yel s TYR 97 N -1.17 3.05 0.00 3.50 2.02 0.25 -4.50 117.35 120.51 1yel s TYR 97 Ca 0.23 0.82 0.00 0.00 -0.37 0.00 0.00 57.07 57.75 1yel s TYR 97 Cb -0.14 -3.77 0.00 0.00 -0.40 0.00 0.00 41.96 37.65 1yel s TYR 97 CO 0.12 -0.88 0.00 0.41 -1.57 0.00 0.00 175.55 173.63 1yel n GLY 98 N 4.38 0.62 3.64 0.71 0.00 -1.26 -4.53 105.19 108.76 1yel n GLY 98 Ca 0.08 -0.76 -0.03 0.00 0.00 0.00 0.00 46.02 45.31 1yel n GLY 98 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 1yel s HIS 99 N 0.00 -0.54 0.05 1.61 -3.43 -1.26 -5.16 115.29 106.55 1yel s HIS 99 Ca 0.00 1.11 -0.08 0.00 -0.80 0.00 0.00 55.06 55.29 1yel s HIS 99 Cb 0.00 0.34 -0.05 0.00 -1.43 0.00 0.00 32.58 31.44 1yel s HIS 99 CO 0.00 -0.27 0.34 1.21 -2.00 0.00 0.00 174.74 174.02 1yel s ASN 100 N 1.18 6.58 -0.33 7.38 2.47 -1.26 -5.07 114.94 125.88 1yel s ASN 100 Ca -0.07 0.68 0.04 0.00 0.42 0.00 0.00 52.86 53.93 1yel s ASN 100 Cb -0.04 -2.14 0.17 0.00 -1.45 0.00 0.00 41.25 37.80 1yel s ASN 100 CO -0.14 0.21 0.48 -0.32 -3.72 0.00 0.00 177.10 173.61 1yel s MET 101 N -1.85 0.57 0.00 0.43 -2.45 -1.26 -4.93 119.30 109.82 1yel s MET 101 Ca 0.31 -0.08 0.00 0.00 -1.25 0.00 0.00 55.69 54.66 1yel s MET 101 Cb -0.14 -0.20 0.00 0.00 1.25 0.00 0.00 34.83 35.74 1yel s MET 101 CO 0.17 -1.10 0.00 0.00 1.05 0.00 0.00 175.02 175.14