#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1yel h ALA 2 N 0.00 1.03 -1.82 3.04 0.00 -2.10 -3.38 119.26 116.03 1yel h ALA 2 Ca 0.00 -0.12 -0.64 0.00 0.00 0.00 0.00 54.91 54.15 1yel h ALA 2 Cb 0.00 -0.02 -0.15 0.00 0.00 0.00 0.00 17.79 17.62 1yel h ALA 2 CO 0.00 0.17 0.43 0.16 0.00 0.00 0.00 179.25 180.01 1yel s ASP 3 N -6.01 6.25 -0.12 0.00 -4.77 -1.26 -4.90 116.67 105.85 1yel s ASP 3 Ca 0.01 -0.74 -0.10 0.00 -3.30 0.00 0.00 52.55 48.42 1yel s ASP 3 Cb 0.10 -2.39 -0.03 0.00 -1.09 0.00 0.00 42.92 39.50 1yel s ASP 3 CO 0.60 -1.22 -0.20 0.41 0.70 0.00 0.00 175.17 175.46 1yel n THR 4 N 5.95 1.09 0.00 2.11 -1.04 -1.26 -5.05 114.28 116.08 1yel n THR 4 Ca -0.02 0.26 0.00 0.00 -2.04 0.00 0.00 64.05 62.25 1yel n THR 4 Cb 0.46 -2.15 0.00 0.00 -1.82 0.00 0.00 70.33 66.82 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 1.56 -0.13 3.54 3.41 0.00 -1.26 -5.09 105.19 107.21 1yel n GLY 5 Ca -0.08 -0.04 -0.00 0.00 0.00 0.00 0.00 46.02 45.90 1yel n GLY 5 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1yel s GLU 6 N 0.00 0.45 0.06 1.61 2.12 -1.26 -3.99 118.70 117.68 1yel s GLU 6 Ca 0.00 1.08 0.03 0.00 0.36 0.00 0.00 54.97 56.44 1yel s GLU 6 Cb 0.00 0.61 -0.03 0.00 0.26 0.00 0.00 34.13 34.97 1yel s GLU 6 CO 0.00 -0.15 -0.08 0.14 -0.54 0.00 0.00 175.26 174.63 1yel s VAL 7 N 2.57 0.64 0.07 3.70 -7.23 -0.49 -5.00 120.40 114.66 1yel s VAL 7 Ca -0.05 -1.24 0.05 0.00 -1.81 0.00 0.00 61.98 58.93 1yel s VAL 7 Cb -0.09 -0.83 -0.03 0.00 0.56 0.00 0.00 36.38 35.99 1yel s VAL 7 CO -0.18 -0.44 -0.14 0.00 -0.31 0.00 0.00 175.10 174.03 1yel s GLN 8 N -1.95 0.82 0.03 4.82 -2.07 -1.26 -0.10 119.66 119.95 1yel s GLN 8 Ca -0.06 -0.92 0.01 0.00 -1.82 0.00 0.00 55.36 52.57 1yel s GLN 8 Cb -0.08 -0.82 -0.02 0.00 -1.09 0.00 0.00 33.01 31.00 1yel s GLN 8 CO -0.00 0.18 -0.05 0.12 -1.32 0.00 0.00 175.29 174.22 1yel s PHE 9 N -1.22 0.45 -0.01 9.60 5.36 0.37 -4.98 117.98 127.55 1yel s PHE 9 Ca -0.02 -0.48 0.01 0.00 -0.96 0.00 0.00 56.93 55.48 1yel s PHE 9 Cb -0.10 -0.29 0.01 0.00 -0.34 0.00 0.00 43.02 42.30 1yel s PHE 9 CO 0.02 -0.13 -0.04 1.41 -1.46 0.00 0.00 175.22 175.03 1yel s MET 10 N -1.42 0.41 -0.20 10.12 -2.45 -1.26 0.38 119.30 124.88 1yel s MET 10 Ca -0.12 -0.10 -0.13 0.00 -1.25 0.00 0.00 55.69 54.08 1yel s MET 10 Cb -0.09 -0.44 0.06 0.00 1.25 0.00 0.00 34.83 35.60 1yel s MET 10 CO -0.00 0.02 0.51 0.21 1.05 0.00 0.00 175.02 176.81 1yel s LYS 11 N 0.27 0.53 0.12 4.11 2.20 -1.23 -5.05 119.74 120.69 1yel s LYS 11 Ca -0.03 0.87 -0.30 0.00 -0.36 0.00 0.00 55.97 56.15 1yel s LYS 11 Cb -0.06 0.11 -0.07 0.00 -1.51 0.00 0.00 37.83 36.30 1yel s LYS 11 CO -0.00 -0.13 1.20 -2.14 -0.36 0.00 0.00 175.35 173.92 1yel s PRO 12 N 1.11 4.46 -0.11 4.03 0.02 -1.26 -4.39 135.00 138.86 1yel s PRO 12 Ca -0.07 1.82 -0.07 0.00 0.02 0.00 0.00 61.00 62.71 1yel s PRO 12 Cb -0.06 -3.30 -0.04 0.00 0.02 0.00 0.00 34.50 31.12 1yel s PRO 12 CO -0.10 -0.18 0.14 -0.59 -0.33 0.00 0.00 177.00 175.94 1yel s PHE 13 N 0.55 3.59 -0.23 6.54 -0.71 -1.26 -5.07 117.98 121.39 1yel s PHE 13 Ca 0.56 0.51 -0.08 0.00 -1.04 0.00 0.00 56.93 56.88 1yel s PHE 13 Cb -0.31 -1.93 -0.04 0.00 -1.21 0.00 0.00 43.02 39.53 1yel s PHE 13 CO 0.32 0.73 0.10 0.42 -1.34 0.00 0.00 175.22 175.45 1yel s ILE 14 N -1.05 4.79 -0.77 -4.49 1.01 -1.26 -3.83 121.20 115.60 1yel s ILE 14 Ca 0.16 -0.02 0.10 0.00 0.00 0.00 0.00 60.65 60.89 1yel s ILE 14 Cb -0.12 -3.21 0.10 0.00 0.01 0.00 0.00 42.46 39.23 1yel s ILE 14 CO 0.05 0.37 1.31 -0.24 0.00 0.00 0.00 174.94 176.43 1yel n SER 15 N 4.33 0.19 -0.02 3.58 2.88 -1.26 0.33 113.62 123.64 1yel n SER 15 Ca -0.16 0.58 -0.16 0.00 -1.33 0.00 0.00 58.87 57.80 1yel n SER 15 Cb 0.52 -0.61 -0.10 0.00 -0.75 0.00 0.00 64.21 63.28 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 0.37 0.00 -1.46 4.22 -2.01 -3.36 114.58 112.35 1yel h GLU 16 Ca 0.00 -0.32 -0.19 0.00 0.08 0.00 0.00 59.36 58.93 1yel h GLU 16 Cb 0.08 0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.37 1yel h GLU 16 CO 0.00 0.97 -1.71 1.17 -2.18 0.00 0.00 179.01 177.27 1yel n LYS 17 N -4.36 0.31 0.00 1.92 3.00 -0.55 -4.57 118.16 113.90 1yel n LYS 17 Ca -0.09 0.07 0.10 0.00 -0.00 0.00 0.00 58.31 58.40 1yel n LYS 17 Cb 0.55 -1.23 0.59 0.00 0.00 0.00 0.00 35.03 34.94 1yel n LYS 17 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.40 177.83 1yel n SER 18 N -2.91 0.00 0.16 3.14 7.64 0.15 -2.41 113.62 119.39 1yel n SER 18 Ca -0.22 -0.63 0.13 0.00 1.01 0.00 0.00 58.87 59.16 1yel n SER 18 Cb 0.73 0.00 0.45 0.00 -1.01 0.00 0.00 64.21 64.38 1yel n SER 18 CO 0.00 0.00 0.00 0.28 -3.01 0.00 0.00 175.04 172.31 1yel h SER 19 N 0.00 0.00 0.00 6.43 0.02 -1.70 -3.36 113.55 114.94 1yel h SER 19 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1yel h SER 19 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 1yel h SER 19 CO 0.00 0.00 -0.71 1.17 -1.14 0.00 0.00 176.83 176.15 1yel n LYS 20 N -2.50 2.64 -3.71 3.45 4.81 -1.01 -4.74 118.16 117.10 1yel n LYS 20 Ca 0.03 0.00 -0.14 0.00 -0.87 0.00 0.00 58.31 57.33 1yel n LYS 20 Cb 0.35 -0.85 -0.08 0.00 0.02 0.00 0.00 35.03 34.46 1yel n LYS 20 CO 0.00 0.00 0.00 -1.12 1.17 0.00 0.00 177.40 177.45 1yel s SER 21 N -2.23 -0.32 -0.28 3.14 0.01 -1.14 -4.01 113.70 108.87 1yel s SER 21 Ca 0.00 0.31 -0.10 0.00 1.31 0.00 0.00 55.95 57.47 1yel s SER 21 Cb 0.00 0.43 -0.04 0.00 0.21 0.00 0.00 66.02 66.62 1yel s SER 21 CO 0.00 -0.44 0.16 -0.22 0.41 0.00 0.00 173.24 173.15 1yel s LEU 22 N -1.11 3.94 0.02 2.44 0.20 0.12 -3.24 118.68 121.05 1yel s LEU 22 Ca -0.11 -0.13 -0.28 0.00 0.69 0.00 0.00 54.13 54.29 1yel s LEU 22 Cb -0.04 -2.07 -0.04 0.00 -0.43 0.00 0.00 46.19 43.61 1yel s LEU 22 CO 0.05 -0.08 0.89 -1.61 -0.29 0.00 0.00 176.35 175.31 1yel s GLU 23 N 1.71 4.55 -0.20 1.98 8.01 -1.26 -0.38 118.70 133.11 1yel s GLU 23 Ca 0.07 1.27 -0.14 0.00 0.01 0.00 0.00 54.97 56.17 1yel s GLU 23 Cb -0.16 -3.43 -0.04 0.00 -4.31 0.00 0.00 34.13 26.19 1yel s GLU 23 CO 0.09 0.07 0.32 0.42 0.01 0.00 0.00 175.26 176.17 1yel s ILE 24 N 0.61 5.26 0.48 -1.63 -1.09 0.67 -4.97 121.20 120.53 1yel s ILE 24 Ca 0.46 0.55 -0.23 0.00 -2.23 0.00 0.00 60.65 59.20 1yel s ILE 24 Cb -0.21 -3.65 -0.08 0.00 -1.58 0.00 0.00 42.46 36.94 1yel s ILE 24 CO 0.26 0.31 1.21 -2.65 -1.23 0.00 0.00 174.94 172.84 1yel n PRO 25 N 4.20 1.65 0.10 2.79 -0.02 -1.26 -3.71 135.00 138.76 1yel n PRO 25 Ca -0.11 0.60 0.04 0.00 -2.02 0.00 0.00 63.50 62.01 1yel n PRO 25 Cb 0.51 -2.35 0.44 0.00 -0.02 0.00 0.00 33.50 32.08 1yel n PRO 25 CO 0.00 0.00 0.00 -0.07 1.98 0.00 0.00 175.50 177.41 1yel h LEU 26 N 1.63 0.27 -0.90 2.45 4.07 -1.97 -1.00 115.31 119.85 1yel h LEU 26 Ca -0.48 -0.03 -0.11 0.00 0.08 0.00 0.00 57.88 57.33 1yel h LEU 26 Cb 1.31 -0.07 -0.01 0.00 1.08 0.00 0.00 40.66 42.97 1yel h LEU 26 CO 0.57 0.31 -0.50 1.23 -1.08 0.00 0.00 178.44 178.97 1yel h GLY 27 N 0.55 0.12 1.94 0.83 0.00 -1.90 0.13 103.07 104.73 1yel h GLY 27 Ca 0.07 -0.13 -0.20 0.00 0.00 0.00 0.00 47.33 47.07 1yel h GLY 27 CO 0.00 0.12 -0.97 -2.75 0.00 0.00 0.00 176.54 172.94 1yel h PHE 28 N 0.09 0.00 -0.45 5.60 3.57 -1.63 -2.54 116.94 121.58 1yel h PHE 28 Ca 0.00 0.00 -0.11 0.00 3.53 0.00 0.00 57.97 61.39 1yel h PHE 28 Cb 0.92 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 39.64 1yel h PHE 28 CO 0.01 0.93 -0.17 -0.97 -2.23 0.00 0.00 178.31 175.87 1yel h ASN 29 N 0.00 0.87 0.23 0.41 -1.24 -1.00 -2.56 115.58 112.28 1yel h ASN 29 Ca -0.02 -0.30 -0.04 0.00 0.71 0.00 0.00 56.30 56.65 1yel h ASN 29 Cb 1.73 -0.24 -0.01 0.00 0.73 0.00 0.00 38.32 40.54 1yel h ASN 29 CO 0.12 1.03 -0.18 -0.08 -1.29 0.00 0.00 177.43 177.03 1yel h GLU 30 N 0.76 0.00 0.00 6.67 4.22 -0.85 -2.57 114.58 122.81 1yel h GLU 30 Ca 0.11 0.00 -0.06 0.00 0.08 0.00 0.00 59.36 59.49 1yel h GLU 30 Cb 0.70 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.94 1yel h GLU 30 CO 0.05 0.18 -0.30 -0.92 -2.18 0.00 0.00 179.01 175.84 1yel h TYR 31 N 0.00 0.00 -1.83 0.92 3.20 -1.02 -3.41 116.97 114.83 1yel h TYR 31 Ca -0.00 0.00 0.01 0.00 3.14 0.00 0.00 58.73 61.88 1yel h TYR 31 Cb 0.34 0.00 -0.23 0.00 1.54 0.00 0.00 36.73 38.38 1yel h TYR 31 CO 0.00 0.30 -0.26 -0.59 -1.64 0.00 0.00 178.16 175.96 1yel s PHE 32 N -4.04 -1.23 0.39 -3.82 -0.71 -0.97 -5.11 117.98 102.49 1yel s PHE 32 Ca -0.02 1.80 -0.25 0.00 -1.04 0.00 0.00 56.93 57.42 1yel s PHE 32 Cb 0.13 0.53 -0.09 0.00 -1.21 0.00 0.00 43.02 42.39 1yel s PHE 32 CO 0.67 -0.69 1.07 -2.14 -1.34 0.00 0.00 175.22 172.79 1yel s PRO 33 N 2.78 4.20 -0.10 1.99 0.02 -1.26 -4.81 135.00 137.83 1yel s PRO 33 Ca 0.05 1.59 -0.13 0.00 0.02 0.00 0.00 61.00 62.52 1yel s PRO 33 Cb -0.13 -2.63 0.03 0.00 0.02 0.00 0.00 34.50 31.78 1yel s PRO 33 CO -0.18 -0.12 0.34 0.00 -0.33 0.00 0.00 177.00 176.71 1yel s ALA 34 N -1.57 -0.86 0.74 -1.55 0.00 -1.26 -5.15 121.76 112.12 1yel s ALA 34 Ca 0.56 0.81 -0.13 0.00 0.00 0.00 0.00 51.96 53.19 1yel s ALA 34 Cb -0.24 -0.38 0.05 0.00 0.00 0.00 0.00 23.12 22.54 1yel s ALA 34 CO 0.31 -0.20 1.14 -1.25 0.00 0.00 0.00 175.76 175.76 1yel s PRO 35 N -0.27 2.21 -0.20 0.00 0.04 -1.26 -4.92 135.00 130.60 1yel s PRO 35 Ca -0.04 1.50 -0.29 0.00 0.04 0.00 0.00 61.00 62.21 1yel s PRO 35 Cb -0.03 -1.87 -0.03 0.00 0.04 0.00 0.00 34.50 32.61 1yel s PRO 35 CO 0.02 -1.73 1.66 0.12 0.04 0.00 0.00 177.00 177.11 1yel s PHE 36 N -2.37 2.02 0.32 0.56 5.36 -1.26 -4.98 117.98 117.63 1yel s PHE 36 Ca 0.68 0.49 0.02 0.00 -0.96 0.00 0.00 56.93 57.16 1yel s PHE 36 Cb -0.23 -3.99 -0.03 0.00 -0.34 0.00 0.00 43.02 38.43 1yel s PHE 36 CO 0.48 -3.14 0.50 -1.25 -1.46 0.00 0.00 175.22 170.36 1yel s PRO 37 N 4.72 3.47 -0.11 10.12 0.04 -1.26 -5.06 135.00 146.93 1yel s PRO 37 Ca 0.74 -0.44 -0.07 0.00 0.04 0.00 0.00 61.00 61.27 1yel s PRO 37 Cb -0.26 -2.72 -0.02 0.00 0.04 0.00 0.00 34.50 31.54 1yel s PRO 37 CO 0.30 0.21 -0.13 -0.89 0.04 0.00 0.00 177.00 176.53 1yel n ILE 38 N -1.70 1.06 -4.26 0.56 2.08 -1.26 -4.47 119.36 111.37 1yel n ILE 38 Ca -0.06 0.29 -0.22 0.00 0.56 0.00 0.00 62.75 63.32 1yel n ILE 38 Cb 0.56 -2.17 -0.12 0.00 -0.75 0.00 0.00 39.64 37.16 1yel n ILE 38 CO 0.00 0.00 0.00 0.42 0.56 0.00 0.00 176.55 177.53 1yel s THR 39 N -1.93 1.56 0.12 1.39 -4.23 -1.26 -2.13 115.64 109.16 1yel s THR 39 Ca -0.11 -1.57 0.01 0.00 -1.18 0.00 0.00 61.69 58.84 1yel s THR 39 Cb 0.02 -1.50 -0.04 0.00 1.34 0.00 0.00 72.50 72.31 1yel s THR 39 CO 0.16 -0.18 -0.02 0.68 -0.54 0.00 0.00 174.62 174.73 1yel s VAL 40 N -1.44 0.55 0.01 2.29 -7.23 0.11 -4.90 120.40 109.80 1yel s VAL 40 Ca 0.06 -1.93 0.05 0.00 -1.81 0.00 0.00 61.98 58.35 1yel s VAL 40 Cb -0.09 -1.87 -0.03 0.00 0.56 0.00 0.00 36.38 34.95 1yel s VAL 40 CO 0.04 -0.69 -0.13 -1.81 -0.31 0.00 0.00 175.10 172.21 1yel s ASP 41 N -3.08 4.19 -0.23 4.85 1.01 -0.46 -0.18 116.67 122.77 1yel s ASP 41 Ca 0.17 -0.27 -0.06 0.00 0.71 0.00 0.00 52.55 53.11 1yel s ASP 41 Cb 0.06 -0.85 -0.02 0.00 1.01 0.00 0.00 42.92 43.12 1yel s ASP 41 CO -0.01 0.28 0.02 -0.76 0.21 0.00 0.00 175.17 174.90 1yel s LEU 42 N -1.33 3.18 -0.11 1.23 1.43 0.97 -0.76 118.68 123.30 1yel s LEU 42 Ca 0.15 -0.29 -0.04 0.00 -1.03 0.00 0.00 54.13 52.93 1yel s LEU 42 Cb -0.11 -1.84 -0.03 0.00 0.03 0.00 0.00 46.19 44.24 1yel s LEU 42 CO 0.06 -0.03 0.03 -0.76 0.23 0.00 0.00 176.35 175.88 1yel s LEU 43 N 1.54 3.70 0.04 1.79 2.01 0.11 -1.32 118.68 126.55 1yel s LEU 43 Ca 0.06 0.16 0.05 0.00 0.01 0.00 0.00 54.13 54.41 1yel s LEU 43 Cb -0.15 -1.87 -0.03 0.00 0.01 0.00 0.00 46.19 44.15 1yel s LEU 43 CO 0.00 0.33 -0.10 -0.62 1.01 0.00 0.00 176.35 176.98 1yel s ASP 44 N -0.61 4.40 0.47 2.29 2.15 -0.28 -2.03 116.67 123.07 1yel s ASP 44 Ca 0.10 -0.26 0.29 0.00 0.43 0.00 0.00 52.55 53.11 1yel s ASP 44 Cb -0.12 -0.92 1.02 0.00 -0.30 0.00 0.00 42.92 42.59 1yel s ASP 44 CO 0.02 0.25 1.84 0.10 -0.17 0.00 0.00 175.17 177.21 1yel h TYR 45 N 4.29 0.00 -0.05 -5.34 -0.00 -1.85 -2.78 116.97 111.24 1yel h TYR 45 Ca -0.48 0.00 -0.22 0.00 -0.00 0.00 0.00 58.73 58.03 1yel h TYR 45 Cb 1.16 0.00 0.00 0.00 -0.00 0.00 0.00 36.73 37.90 1yel h TYR 45 CO 0.57 0.00 -0.87 1.03 -0.00 0.00 0.00 178.16 178.90 1yel h SER 46 N 0.00 0.63 0.00 0.10 0.87 -1.97 -3.47 113.55 109.72 1yel h SER 46 Ca 0.00 -0.47 0.00 0.00 -1.23 0.00 0.00 61.79 60.09 1yel h SER 46 Cb 0.64 -0.19 0.00 0.00 -0.44 0.00 0.00 62.40 62.41 1yel h SER 46 CO 0.00 1.25 0.00 0.61 -0.53 0.00 0.00 176.83 178.16 1yel n GLY 47 N 0.81 -0.89 3.91 5.77 0.00 -1.05 -5.14 105.19 108.59 1yel n GLY 47 Ca -0.07 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.68 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 3.59 -0.04 1.61 0.52 -1.25 -4.91 118.95 118.47 1yel s ARG 48 Ca 0.00 0.10 -0.03 0.00 -0.52 0.00 0.00 55.73 55.28 1yel s ARG 48 Cb 0.00 -2.49 0.02 0.00 0.52 0.00 0.00 34.95 33.00 1yel s ARG 48 CO 0.00 -0.02 0.10 -1.54 0.02 0.00 0.00 175.30 173.86 1yel s SER 49 N -3.73 -0.08 -0.08 0.23 1.04 -1.26 -1.12 113.70 108.69 1yel s SER 49 Ca 0.46 0.20 0.04 0.00 0.48 0.00 0.00 55.95 57.13 1yel s SER 49 Cb -0.10 0.16 -0.00 0.00 0.10 0.00 0.00 66.02 66.18 1yel s SER 49 CO 0.38 -0.07 -0.23 0.26 0.98 0.00 0.00 173.24 174.56 1yel s TRP 50 N 0.42 2.38 -0.27 5.02 0.51 -0.43 -4.97 118.94 121.60 1yel s TRP 50 Ca -0.03 -0.89 -0.14 0.00 -2.12 0.00 0.00 56.10 52.93 1yel s TRP 50 Cb -0.04 -1.59 -0.04 0.00 -0.81 0.00 0.00 33.47 30.98 1yel s TRP 50 CO -0.02 -0.34 0.32 0.99 -0.51 0.00 0.00 176.95 177.40 1yel s THR 51 N 0.21 5.22 0.16 2.01 2.01 -1.26 -0.02 115.64 123.96 1yel s THR 51 Ca -0.14 0.46 0.07 0.00 0.31 0.00 0.00 61.69 62.39 1yel s THR 51 Cb -0.16 -3.65 -0.04 0.00 0.01 0.00 0.00 72.50 68.66 1yel s THR 51 CO 0.07 0.19 0.00 0.54 -0.69 0.00 0.00 174.62 174.73 1yel s VAL 52 N 1.95 3.80 -0.26 3.82 0.11 0.75 -4.28 120.40 126.29 1yel s VAL 52 Ca 0.13 -1.33 -0.10 0.00 -2.93 0.00 0.00 61.98 57.74 1yel s VAL 52 Cb -0.16 -2.89 -0.05 0.00 -1.53 0.00 0.00 36.38 31.75 1yel s VAL 52 CO 0.10 -0.07 0.16 -0.60 -3.33 0.00 0.00 175.10 171.36 1yel s ARG 53 N -2.83 3.96 -0.15 1.54 3.52 0.12 0.10 118.95 125.20 1yel s ARG 53 Ca 0.27 -0.32 -0.03 0.00 -0.13 0.00 0.00 55.73 55.52 1yel s ARG 53 Cb -0.10 -3.57 -0.03 0.00 -1.56 0.00 0.00 34.95 29.70 1yel s ARG 53 CO 0.19 -0.08 -0.06 1.41 -0.81 0.00 0.00 175.30 175.95 1yel s MET 54 N 1.45 3.58 -0.13 5.12 -2.45 -0.91 -0.23 119.30 125.73 1yel s MET 54 Ca 0.07 -0.55 0.02 0.00 -1.25 0.00 0.00 55.69 53.98 1yel s MET 54 Cb -0.15 -2.85 0.01 0.00 1.25 0.00 0.00 34.83 33.09 1yel s MET 54 CO 0.08 0.26 -0.21 0.15 1.05 0.00 0.00 175.02 176.35 1yel s LYS 55 N 0.30 2.84 -0.19 4.11 3.01 0.40 -4.42 119.74 125.78 1yel s LYS 55 Ca -0.05 -0.79 -0.06 0.00 -1.01 0.00 0.00 55.97 54.06 1yel s LYS 55 Cb -0.14 -2.30 -0.03 0.00 -1.01 0.00 0.00 37.83 34.34 1yel s LYS 55 CO 0.03 -0.01 0.02 0.21 0.51 0.00 0.00 175.35 176.11 1yel s LYS 56 N 0.82 3.74 -0.33 1.68 2.20 -1.26 -0.17 119.74 126.41 1yel s LYS 56 Ca -0.08 -0.46 -0.01 0.00 -0.36 0.00 0.00 55.97 55.06 1yel s LYS 56 Cb -0.16 -3.12 0.11 0.00 -1.51 0.00 0.00 37.83 33.16 1yel s LYS 56 CO -0.01 0.11 0.13 1.03 -0.36 0.00 0.00 175.35 176.25 1yel s ARG 57 N 0.77 0.72 2.61 4.03 0.52 0.88 -4.95 118.95 123.54 1yel s ARG 57 Ca 0.01 -1.18 0.00 0.00 -0.52 0.00 0.00 55.73 54.05 1yel s ARG 57 Cb -0.14 -1.87 0.00 0.00 0.52 0.00 0.00 34.95 33.46 1yel s ARG 57 CO 0.02 -1.04 0.00 0.41 0.02 0.00 0.00 175.30 174.71 1yel n GLY 58 N 4.62 0.35 0.27 -3.53 0.00 -1.26 -0.94 105.19 104.70 1yel n GLY 58 Ca 0.00 0.67 0.12 0.00 0.00 0.00 0.00 46.02 46.81 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 0.00 0.72 -4.17 1.61 4.71 -1.26 -4.95 120.64 117.30 1yel n GLU 59 Ca 0.00 -0.53 -0.10 0.00 -0.01 0.00 0.00 57.16 56.51 1yel n GLU 59 Cb 0.00 -1.49 -0.10 0.00 -1.01 0.00 0.00 31.44 28.84 1yel n GLU 59 CO 0.00 0.00 0.00 -1.59 0.09 0.00 0.00 177.13 175.63 1yel s LYS 60 N -2.65 0.92 0.02 3.49 -2.85 -0.11 -4.13 119.74 114.43 1yel s LYS 60 Ca 0.17 -1.42 0.03 0.00 -1.00 0.00 0.00 55.97 53.75 1yel s LYS 60 Cb 0.18 0.05 -0.02 0.00 -2.06 0.00 0.00 37.83 35.98 1yel s LYS 60 CO 0.63 -0.18 -0.09 0.08 0.10 0.00 0.00 175.35 175.90 1yel s VAL 61 N -3.88 0.64 -0.05 1.79 1.01 -1.24 -0.08 120.40 118.58 1yel s VAL 61 Ca 0.20 -0.76 0.03 0.00 0.00 0.00 0.00 61.98 61.45 1yel s VAL 61 Cb 0.07 -0.62 0.01 0.00 0.00 0.00 0.00 36.38 35.84 1yel s VAL 61 CO -0.00 -0.11 -0.13 -0.36 0.00 0.00 0.00 175.10 174.50 1yel s PHE 62 N -0.81 1.47 -0.52 5.22 0.08 0.76 -0.24 117.98 123.95 1yel s PHE 62 Ca -0.03 -0.49 -0.17 0.00 0.12 0.00 0.00 56.93 56.36 1yel s PHE 62 Cb -0.07 -1.04 0.08 0.00 -0.57 0.00 0.00 43.02 41.42 1yel s PHE 62 CO 0.00 -0.22 0.55 -0.51 -0.10 0.00 0.00 175.22 174.95 1yel s LEU 63 N 0.41 5.45 0.00 -0.37 1.43 0.49 -0.46 118.68 125.62 1yel s LEU 63 Ca -0.10 -1.29 0.00 0.00 -1.03 0.00 0.00 54.13 51.72 1yel s LEU 63 Cb -0.13 -2.30 0.00 0.00 0.03 0.00 0.00 46.19 43.79 1yel s LEU 63 CO 0.03 -0.86 0.00 0.35 0.23 0.00 0.00 176.35 176.10 1yel n THR 64 N 5.42 0.00 -2.01 5.49 -2.24 0.68 0.13 114.28 121.75 1yel n THR 64 Ca -0.10 0.00 -0.41 0.00 -2.27 0.00 0.00 64.05 61.27 1yel n THR 64 Cb 0.43 0.00 -0.02 0.00 -2.10 0.00 0.00 70.33 68.64 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 1.16 2.61 0.00 2.28 1.01 -1.26 -2.41 120.40 123.79 1yel s VAL 65 Ca 0.00 0.53 0.00 0.00 0.00 0.00 0.00 61.98 62.51 1yel s VAL 65 Cb 0.00 -3.34 0.00 0.00 0.00 0.00 0.00 36.38 33.04 1yel s VAL 65 CO 0.00 0.09 0.00 0.61 0.00 0.00 0.00 175.10 175.80 1yel n GLY 66 N 1.87 3.14 0.26 4.51 0.00 -1.26 0.10 105.19 113.81 1yel n GLY 66 Ca 0.05 -0.90 0.04 0.00 0.00 0.00 0.00 46.02 45.22 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 0.24 -0.33 1.61 2.91 -1.73 -0.70 115.95 117.95 1yel h TRP 67 Ca 0.00 -0.01 -0.02 0.00 1.13 0.00 0.00 58.89 59.99 1yel h TRP 67 Cb 0.00 -0.07 -0.02 0.00 -0.51 0.00 0.00 29.16 28.56 1yel h TRP 67 CO 0.00 0.27 0.12 1.49 -1.03 0.00 0.00 178.44 179.29 1yel h GLU 68 N 0.24 0.46 -0.34 2.65 4.81 -1.69 0.26 114.58 120.97 1yel h GLU 68 Ca 0.06 -0.06 -0.14 0.00 -0.13 0.00 0.00 59.36 59.09 1yel h GLU 68 Cb 0.20 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.48 1yel h GLU 68 CO 0.01 0.40 -0.34 -0.91 -0.73 0.00 0.00 179.01 177.43 1yel h ASN 69 N 0.46 0.79 -0.05 1.04 2.35 -1.48 -1.70 115.58 116.99 1yel h ASN 69 Ca 0.11 -0.34 -0.06 0.00 -0.55 0.00 0.00 56.30 55.47 1yel h ASN 69 Cb 0.12 -0.22 0.00 0.00 0.05 0.00 0.00 38.32 38.27 1yel h ASN 69 CO -0.01 1.06 -0.19 0.15 -1.65 0.00 0.00 177.43 176.80 1yel h PHE 70 N 0.63 0.28 -0.49 1.19 3.57 -1.09 0.21 116.94 121.23 1yel h PHE 70 Ca 0.06 -0.12 -0.00 0.00 3.53 0.00 0.00 57.97 61.44 1yel h PHE 70 Cb 0.88 -0.04 -0.02 0.00 2.79 0.00 0.00 35.95 39.55 1yel h PHE 70 CO 0.05 0.81 0.29 -0.24 -2.23 0.00 0.00 178.31 176.99 1yel h VAL 71 N -0.34 1.16 -0.04 1.41 3.04 -0.50 0.24 116.25 121.22 1yel h VAL 71 Ca -0.01 -0.37 -0.04 0.00 -1.01 0.00 0.00 66.70 65.28 1yel h VAL 71 Cb 0.83 0.51 0.00 0.00 -2.01 0.00 0.00 31.29 30.62 1yel h VAL 71 CO 0.04 0.16 -0.12 0.11 -1.01 0.00 0.00 177.57 176.75 1yel h LYS 72 N 0.66 0.15 -0.16 4.17 1.79 -1.35 -2.83 116.57 119.00 1yel h LYS 72 Ca 0.18 -0.11 -0.20 0.00 -2.18 0.00 0.00 60.65 58.34 1yel h LYS 72 Cb 0.01 0.02 0.00 0.00 -1.58 0.00 0.00 32.23 30.68 1yel h LYS 72 CO -0.03 0.73 -0.70 0.22 -1.08 0.00 0.00 179.45 178.58 1yel h ASP 73 N -0.40 0.79 1.46 0.86 3.58 -0.45 -3.10 116.42 119.16 1yel h ASP 73 Ca -0.00 -0.49 0.00 0.00 0.42 0.00 0.00 57.03 56.96 1yel h ASP 73 Cb 0.74 -0.23 0.00 0.00 1.72 0.00 0.00 39.33 41.56 1yel h ASP 73 CO 0.03 1.26 -0.41 -1.13 -2.88 0.00 0.00 179.24 176.11 1yel h ASN 74 N 0.48 0.00 -4.64 2.28 -1.24 -1.11 -3.49 115.58 107.86 1yel h ASN 74 Ca -0.03 -0.03 0.00 0.00 0.71 0.00 0.00 56.30 56.96 1yel h ASN 74 Cb 1.31 0.00 -0.06 0.00 0.73 0.00 0.00 38.32 40.30 1yel h ASN 74 CO 0.14 0.01 -1.05 -3.20 -1.29 0.00 0.00 177.43 172.04 1yel n ASN 75 N -2.73 -3.57 -3.71 1.15 2.85 -1.08 -5.07 115.26 103.10 1yel n ASN 75 Ca 0.03 1.11 -0.12 0.00 -0.11 0.00 0.00 54.58 55.49 1yel n ASN 75 Cb 0.51 -4.44 -0.10 0.00 1.24 0.00 0.00 39.78 36.99 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 -0.90 0.07 0.29 1.20 0.05 -1.16 -4.95 118.68 113.27 1yel s LEU 76 Ca -0.12 0.91 0.02 0.00 0.05 0.00 0.00 54.13 54.99 1yel s LEU 76 Cb 0.01 1.46 -0.05 0.00 -2.05 0.00 0.00 46.19 45.56 1yel s LEU 76 CO 0.63 -0.18 0.10 -1.61 -0.55 0.00 0.00 176.35 174.74 1yel s GLU 77 N 0.86 1.51 0.05 1.48 2.02 -1.26 -4.90 118.70 118.46 1yel s GLU 77 Ca -0.05 -1.83 -0.34 0.00 0.02 0.00 0.00 54.97 52.76 1yel s GLU 77 Cb -0.06 -0.39 -0.13 0.00 0.10 0.00 0.00 34.13 33.64 1yel s GLU 77 CO -0.07 -0.30 1.67 -0.40 0.02 0.00 0.00 175.26 176.19 1yel n ASP 78 N -0.61 3.09 0.00 -0.19 5.75 -1.25 -2.66 116.55 120.68 1yel n ASP 78 Ca -0.01 1.05 0.00 0.00 -0.01 0.00 0.00 54.79 55.82 1yel n ASP 78 Cb 0.66 -1.38 0.00 0.00 -1.03 0.00 0.00 41.12 39.37 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 3.73 1.51 3.96 6.12 0.00 -1.26 -4.97 105.19 114.27 1yel n GLY 79 Ca 0.19 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.99 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 3.19 -0.01 1.61 1.02 -1.09 -5.11 119.74 119.35 1yel s LYS 80 Ca 0.00 -0.54 0.02 0.00 0.02 0.00 0.00 55.97 55.48 1yel s LYS 80 Cb 0.00 -2.63 -0.00 0.00 -0.52 0.00 0.00 37.83 34.67 1yel s LYS 80 CO 0.00 -0.10 -0.07 0.71 -0.92 0.00 0.00 175.35 174.97 1yel s TYR 81 N -2.42 0.71 0.04 3.18 2.02 -1.26 -4.54 117.35 115.08 1yel s TYR 81 Ca 0.45 -0.14 0.02 0.00 -0.37 0.00 0.00 57.07 57.03 1yel s TYR 81 Cb -0.10 -0.48 -0.02 0.00 -0.40 0.00 0.00 41.96 40.96 1yel s TYR 81 CO 0.36 -0.03 -0.07 -0.48 -1.57 0.00 0.00 175.55 173.76 1yel s LEU 82 N -0.06 2.24 -0.04 -1.29 2.34 -1.26 -2.19 118.68 118.42 1yel s LEU 82 Ca 0.01 -0.52 0.04 0.00 0.06 0.00 0.00 54.13 53.72 1yel s LEU 82 Cb -0.04 -0.14 -0.00 0.00 -0.56 0.00 0.00 46.19 45.44 1yel s LEU 82 CO -0.00 -0.20 -0.16 -1.58 -1.06 0.00 0.00 176.35 173.35 1yel s GLN 83 N -1.50 1.59 -0.16 1.48 0.74 0.11 -3.53 119.66 118.39 1yel s GLN 83 Ca -0.10 -0.55 -0.05 0.00 0.05 0.00 0.00 55.36 54.71 1yel s GLN 83 Cb -0.10 -1.40 -0.03 0.00 1.10 0.00 0.00 33.01 32.58 1yel s GLN 83 CO 0.00 0.23 -0.00 -0.06 -0.55 0.00 0.00 175.29 174.91 1yel s PHE 84 N 0.03 3.10 -0.21 1.67 0.08 0.16 0.30 117.98 123.12 1yel s PHE 84 Ca -0.03 -0.17 -0.07 0.00 0.12 0.00 0.00 56.93 56.78 1yel s PHE 84 Cb -0.11 -2.00 -0.03 0.00 -0.57 0.00 0.00 43.02 40.31 1yel s PHE 84 CO 0.02 0.03 0.06 0.42 -0.10 0.00 0.00 175.22 175.64 1yel s ILE 85 N 0.36 4.51 -0.18 0.64 1.01 0.30 -0.47 121.20 127.36 1yel s ILE 85 Ca -0.02 -0.12 -0.04 0.00 0.00 0.00 0.00 60.65 60.47 1yel s ILE 85 Cb -0.14 -3.06 -0.02 0.00 0.01 0.00 0.00 42.46 39.25 1yel s ILE 85 CO 0.02 0.41 -0.03 -0.31 0.00 0.00 0.00 174.94 175.03 1yel s TYR 86 N 0.88 3.00 -2.02 3.97 1.51 0.86 -1.37 117.35 124.18 1yel s TYR 86 Ca 0.03 -0.45 0.10 0.00 -1.01 0.00 0.00 57.07 55.74 1yel s TYR 86 Cb -0.14 -2.01 0.31 0.00 -0.11 0.00 0.00 41.96 40.01 1yel s TYR 86 CO 0.02 -0.18 1.25 -0.40 -1.11 0.00 0.00 175.55 175.13 1yel n ASP 87 N 3.93 1.48 -2.02 2.29 5.75 -1.26 -1.39 116.55 125.33 1yel n ASP 87 Ca -0.17 -1.96 -0.03 0.00 -0.01 0.00 0.00 54.79 52.62 1yel n ASP 87 Cb 0.52 -0.18 0.00 0.00 -1.03 0.00 0.00 41.12 40.44 1yel n ASP 87 CO 0.00 0.00 0.00 -1.14 -0.11 0.00 0.00 177.20 175.95 1yel n ARG 88 N 0.29 -0.99 -0.15 0.11 0.63 -1.26 -4.39 116.66 110.91 1yel n ARG 88 Ca 0.10 1.17 0.00 0.00 -0.92 0.00 0.00 57.85 58.20 1yel n ARG 88 Cb 0.24 -3.07 0.00 0.00 0.45 0.00 0.00 32.46 30.08 1yel n ARG 88 CO 0.00 0.00 0.00 -3.47 -2.51 0.00 0.00 177.63 171.65 1yel n ASP 89 N -0.33 0.00 -1.58 6.15 2.03 -1.26 -4.99 116.55 116.57 1yel n ASP 89 Ca 0.04 -0.08 0.00 0.00 0.52 0.00 0.00 54.79 55.28 1yel n ASP 89 Cb 0.16 0.00 0.30 0.00 -0.72 0.00 0.00 41.12 40.85 1yel n ASP 89 CO 0.00 0.00 0.00 -2.11 -1.92 0.00 0.00 177.20 173.17 1yel n ARG 90 N 0.00 3.46 -3.66 -0.67 1.85 -1.26 -4.90 116.66 111.48 1yel n ARG 90 Ca 0.00 -3.05 -0.38 0.00 -1.00 0.00 0.00 57.85 53.42 1yel n ARG 90 Cb 0.00 -2.08 -0.12 0.00 -1.05 0.00 0.00 32.46 29.21 1yel n ARG 90 CO 0.00 0.00 0.00 0.99 -0.01 0.00 0.00 177.63 178.61 1yel s THR 91 N -2.95 4.71 -0.23 8.89 2.01 -1.26 -1.36 115.64 125.45 1yel s THR 91 Ca 0.50 -0.21 -0.07 0.00 0.31 0.00 0.00 61.69 62.22 1yel s THR 91 Cb 0.41 -3.31 -0.03 0.00 0.01 0.00 0.00 72.50 69.57 1yel s THR 91 CO 0.11 0.18 0.06 -0.36 -0.69 0.00 0.00 174.62 173.92 1yel s PHE 92 N 1.65 3.11 -0.32 4.92 0.40 0.06 -4.09 117.98 123.71 1yel s PHE 92 Ca 0.06 -0.31 -0.12 0.00 -0.60 0.00 0.00 56.93 55.95 1yel s PHE 92 Cb -0.16 -2.19 -0.03 0.00 0.51 0.00 0.00 43.02 41.15 1yel s PHE 92 CO 0.07 -0.24 0.22 0.71 0.70 0.00 0.00 175.22 176.68 1yel s TYR 93 N 1.29 3.22 -0.27 0.36 2.02 -0.47 0.05 117.35 123.56 1yel s TYR 93 Ca 0.05 -0.14 -0.12 0.00 -0.37 0.00 0.00 57.07 56.49 1yel s TYR 93 Cb -0.15 -2.44 -0.05 0.00 -0.40 0.00 0.00 41.96 38.93 1yel s TYR 93 CO 0.03 -0.31 0.23 0.54 -1.57 0.00 0.00 175.55 174.47 1yel s VAL 94 N 1.73 5.29 -0.29 0.71 0.11 -0.86 -0.54 120.40 126.54 1yel s VAL 94 Ca 0.06 0.28 -0.08 0.00 -2.93 0.00 0.00 61.98 59.31 1yel s VAL 94 Cb -0.17 -3.57 -0.01 0.00 -1.53 0.00 0.00 36.38 31.11 1yel s VAL 94 CO 0.10 0.25 0.11 -0.63 -3.33 0.00 0.00 175.10 171.61 1yel s ILE 95 N 1.65 4.35 -0.11 7.04 1.01 0.15 -4.59 121.20 130.71 1yel s ILE 95 Ca 0.09 -0.45 -0.07 0.00 0.00 0.00 0.00 60.65 60.22 1yel s ILE 95 Cb -0.15 -3.19 -0.04 0.00 0.01 0.00 0.00 42.46 39.09 1yel s ILE 95 CO 0.09 0.12 0.16 -0.63 0.00 0.00 0.00 174.94 174.68 1yel s ILE 96 N 1.58 5.48 -0.15 2.92 1.01 -1.26 0.06 121.20 130.83 1yel s ILE 96 Ca 0.04 0.23 -0.25 0.00 0.00 0.00 0.00 60.65 60.67 1yel s ILE 96 Cb -0.17 -3.42 -0.02 0.00 0.01 0.00 0.00 42.46 38.86 1yel s ILE 96 CO 0.05 0.60 0.83 -0.31 0.00 0.00 0.00 174.94 176.11 1yel s TYR 97 N -1.05 3.45 0.00 3.97 2.02 -0.93 -4.72 117.35 120.09 1yel s TYR 97 Ca 0.16 1.28 0.00 0.00 -0.37 0.00 0.00 57.07 58.14 1yel s TYR 97 Cb -0.12 -3.00 0.00 0.00 -0.40 0.00 0.00 41.96 38.44 1yel s TYR 97 CO 0.05 -0.20 0.00 0.41 -1.57 0.00 0.00 175.55 174.24 1yel n GLY 98 N 3.40 -1.90 0.11 0.71 0.00 -1.26 -4.52 105.19 101.72 1yel n GLY 98 Ca 0.04 -1.55 -0.20 0.00 0.00 0.00 0.00 46.02 44.31 1yel n GLY 98 CO 0.00 0.00 0.00 0.84 0.00 0.00 0.00 173.32 174.16 1yel h HIS 99 N 0.00 0.16 0.00 1.61 2.76 -2.03 -3.48 115.15 114.18 1yel h HIS 99 Ca 0.00 -0.12 0.00 0.00 -2.20 0.00 0.00 60.37 58.05 1yel h HIS 99 Cb 0.00 -0.01 0.00 0.00 1.55 0.00 0.00 27.41 28.95 1yel h HIS 99 CO 0.00 1.42 0.00 -1.71 -1.30 0.00 0.00 177.93 176.34 1yel n ASN 100 N -4.27 0.00 -4.56 3.26 5.15 -1.26 -4.95 115.26 108.63 1yel n ASN 100 Ca -0.25 0.00 -0.30 0.00 -0.60 0.00 0.00 54.58 53.42 1yel n ASN 100 Cb 0.73 0.00 -0.05 0.00 -0.53 0.00 0.00 39.78 39.93 1yel n ASN 100 CO 0.00 0.00 0.00 -0.32 1.40 0.00 0.00 177.26 178.34 1yel s MET 101 N 0.00 2.82 0.00 1.20 -2.45 -1.26 -5.19 119.30 114.42 1yel s MET 101 Ca 0.00 -0.56 0.00 0.00 -1.25 0.00 0.00 55.69 53.88 1yel s MET 101 Cb 0.00 -5.15 0.00 0.00 1.25 0.00 0.00 34.83 30.93 1yel s MET 101 CO 0.00 -3.11 0.00 0.00 1.05 0.00 0.00 175.02 172.96