#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 0.17 -0.24 3.04 0.00 -1.26 -5.09 121.76 118.39 1yel s ALA 2 Ca 0.00 -0.82 -0.04 0.00 0.00 0.00 0.00 51.96 51.10 1yel s ALA 2 Cb 0.00 -1.58 0.13 0.00 0.00 0.00 0.00 23.12 21.66 1yel s ALA 2 CO 0.00 -1.71 0.42 0.34 0.00 0.00 0.00 175.76 174.80 1yel s ASP 3 N 2.13 -0.11 0.02 0.00 -1.08 -1.26 -5.01 116.67 111.36 1yel s ASP 3 Ca 0.10 0.56 0.22 0.00 -0.52 0.00 0.00 52.55 52.91 1yel s ASP 3 Cb -0.15 1.32 -0.15 0.00 -1.46 0.00 0.00 42.92 42.47 1yel s ASP 3 CO -0.33 -0.27 0.82 0.41 0.52 0.00 0.00 175.17 176.32 1yel n THR 4 N 5.38 0.08 0.00 1.71 -1.04 -1.26 -4.94 114.28 114.21 1yel n THR 4 Ca -0.05 -0.27 0.00 0.00 -2.04 0.00 0.00 64.05 61.69 1yel n THR 4 Cb 0.50 0.34 0.00 0.00 -1.82 0.00 0.00 70.33 69.35 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 2.43 3.63 3.41 0.00 -1.26 -4.90 105.19 109.87 1yel n GLY 5 Ca 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.02 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 -0.57 0.58 0.01 1.61 2.12 -1.26 -4.25 118.70 116.93 1yel s GLU 6 Ca 0.00 1.45 0.04 0.00 0.36 0.00 0.00 54.97 56.82 1yel s GLU 6 Cb 0.00 0.87 -0.01 0.00 0.26 0.00 0.00 34.13 35.24 1yel s GLU 6 CO 0.00 -0.21 -0.12 0.14 -0.54 0.00 0.00 175.26 174.53 1yel s VAL 7 N 2.90 0.98 0.04 3.70 -7.23 -0.23 -4.97 120.40 115.59 1yel s VAL 7 Ca -0.05 -0.68 0.09 0.00 -1.81 0.00 0.00 61.98 59.52 1yel s VAL 7 Cb -0.12 -0.85 -0.03 0.00 0.56 0.00 0.00 36.38 35.94 1yel s VAL 7 CO -0.19 0.16 -0.24 0.00 -0.31 0.00 0.00 175.10 174.52 1yel s GLN 8 N -0.59 1.67 0.00 4.82 -2.07 -1.26 0.39 119.66 122.62 1yel s GLN 8 Ca 0.03 -1.05 -0.03 0.00 -1.82 0.00 0.00 55.36 52.49 1yel s GLN 8 Cb -0.06 -1.82 -0.01 0.00 -1.09 0.00 0.00 33.01 30.04 1yel s GLN 8 CO 0.00 0.47 0.05 0.12 -1.32 0.00 0.00 175.29 174.62 1yel s PHE 9 N -0.80 0.10 -0.00 9.60 5.36 -0.36 -4.96 117.98 126.92 1yel s PHE 9 Ca 0.10 -0.21 0.00 0.00 -0.96 0.00 0.00 56.93 55.86 1yel s PHE 9 Cb -0.10 -0.09 0.00 0.00 -0.34 0.00 0.00 43.02 42.50 1yel s PHE 9 CO 0.02 -0.19 0.00 0.00 -1.46 0.00 0.00 175.22 173.59 1yel s MET 10 N -1.06 0.01 0.12 10.12 0.23 -1.26 -0.23 119.30 127.24 1yel s MET 10 Ca -0.12 0.01 -0.18 0.00 -1.03 0.00 0.00 55.69 54.38 1yel s MET 10 Cb -0.07 -0.04 0.04 0.00 -1.53 0.00 0.00 34.83 33.24 1yel s MET 10 CO 0.00 -0.01 0.45 -1.59 -2.03 0.00 0.00 175.02 171.84 1yel s LYS 11 N 0.09 1.10 0.57 3.16 0.00 -1.19 -5.01 119.74 118.47 1yel s LYS 11 Ca -0.01 -0.62 -0.21 0.00 0.00 0.00 0.00 55.97 55.13 1yel s LYS 11 Cb -0.01 0.49 -0.04 0.00 0.00 0.00 0.00 37.83 38.27 1yel s LYS 11 CO -0.00 -0.44 1.35 -2.14 0.00 0.00 0.00 175.35 174.12 1yel s PRO 12 N -3.66 2.97 -0.02 1.78 0.02 -1.26 -3.91 135.00 130.91 1yel s PRO 12 Ca 0.02 2.22 0.08 0.00 0.02 0.00 0.00 61.00 63.33 1yel s PRO 12 Cb 0.01 -2.15 -0.02 0.00 0.02 0.00 0.00 34.50 32.36 1yel s PRO 12 CO -0.11 -1.32 -0.25 -0.06 -0.33 0.00 0.00 177.00 174.92 1yel s PHE 13 N -1.31 2.35 -0.23 6.54 0.40 -1.26 -5.01 117.98 119.46 1yel s PHE 13 Ca 0.75 -0.45 -0.08 0.00 -0.60 0.00 0.00 56.93 56.55 1yel s PHE 13 Cb -0.40 -1.51 -0.04 0.00 0.51 0.00 0.00 43.02 41.58 1yel s PHE 13 CO 0.46 -0.04 0.09 0.42 0.70 0.00 0.00 175.22 176.85 1yel s ILE 14 N -0.59 4.67 0.50 0.64 1.01 -1.26 -4.20 121.20 121.98 1yel s ILE 14 Ca 0.09 -0.06 0.16 0.00 0.00 0.00 0.00 60.65 60.84 1yel s ILE 14 Cb -0.10 -3.17 0.24 0.00 0.01 0.00 0.00 42.46 39.45 1yel s ILE 14 CO -0.01 0.36 2.10 -1.28 0.00 0.00 0.00 174.94 176.12 1yel h SER 15 N 7.73 0.00 -0.58 3.58 0.87 -1.92 0.13 113.55 123.35 1yel h SER 15 Ca -0.37 0.00 -0.00 0.00 -1.23 0.00 0.00 61.79 60.19 1yel h SER 15 Cb 1.18 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 63.11 1yel h SER 15 CO 0.61 0.05 0.35 -0.08 -0.53 0.00 0.00 176.83 177.24 1yel h GLU 16 N 0.00 0.79 0.24 2.24 4.81 -1.97 0.41 114.58 121.10 1yel h GLU 16 Ca -0.00 -0.07 -0.33 0.00 -0.13 0.00 0.00 59.36 58.83 1yel h GLU 16 Cb 0.09 -0.17 0.03 0.00 0.63 0.00 0.00 28.75 29.34 1yel h GLU 16 CO 0.01 0.57 -1.47 -0.22 -0.73 0.00 0.00 179.01 177.16 1yel h LYS 17 N 0.79 0.51 0.00 1.92 1.63 -1.60 -3.21 116.57 116.62 1yel h LYS 17 Ca 0.21 -0.88 0.00 0.00 -0.85 0.00 0.00 60.65 59.13 1yel h LYS 17 Cb -0.02 0.33 0.00 0.00 -0.60 0.00 0.00 32.23 31.94 1yel h LYS 17 CO -0.04 1.42 0.00 0.45 -3.45 0.00 0.00 179.45 177.83 1yel n SER 18 N -3.73 0.00 0.24 4.20 2.88 0.34 -1.85 113.62 115.69 1yel n SER 18 Ca -0.18 0.01 0.12 0.00 -1.33 0.00 0.00 58.87 57.48 1yel n SER 18 Cb 1.09 -0.28 0.52 0.00 -0.75 0.00 0.00 64.21 64.78 1yel n SER 18 CO 0.00 0.00 0.00 -1.28 -1.23 0.00 0.00 175.04 172.53 1yel h SER 19 N 0.00 0.00 0.00 -3.46 0.87 -0.91 -3.39 113.55 106.66 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 0.17 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.13 1yel h SER 19 CO 0.00 0.17 -0.64 1.17 -0.53 0.00 0.00 176.83 177.00 1yel n LYS 20 N -3.35 0.00 -4.06 2.24 3.00 -0.91 -4.50 118.16 110.59 1yel n LYS 20 Ca 0.00 0.00 -0.12 0.00 -0.00 0.00 0.00 58.31 58.19 1yel n LYS 20 Cb 0.39 -0.60 -0.11 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 -4.24 0.78 -0.37 3.14 1.04 -0.77 -3.84 113.70 109.43 1yel s SER 21 Ca 0.00 -0.59 -0.24 0.00 0.48 0.00 0.00 55.95 55.60 1yel s SER 21 Cb 0.00 0.05 0.01 0.00 0.10 0.00 0.00 66.02 66.19 1yel s SER 21 CO 0.00 -0.25 0.83 -0.22 0.98 0.00 0.00 173.24 174.58 1yel s LEU 22 N -1.71 4.09 -0.10 2.42 0.20 0.26 -3.70 118.68 120.14 1yel s LEU 22 Ca -0.09 0.39 -0.28 0.00 0.69 0.00 0.00 54.13 54.84 1yel s LEU 22 Cb -0.08 -3.09 -0.02 0.00 -0.43 0.00 0.00 46.19 42.57 1yel s LEU 22 CO -0.00 -0.78 0.91 -1.83 -0.29 0.00 0.00 176.35 174.35 1yel s GLU 23 N 3.23 4.41 -0.17 1.98 -1.05 -1.26 -1.90 118.70 123.94 1yel s GLU 23 Ca 0.33 1.22 -0.04 0.00 -0.15 0.00 0.00 54.97 56.33 1yel s GLU 23 Cb -0.13 -3.52 -0.03 0.00 -0.44 0.00 0.00 34.13 30.01 1yel s GLU 23 CO 0.18 -0.22 -0.03 0.42 0.95 0.00 0.00 175.26 176.56 1yel s ILE 24 N 1.72 3.88 0.30 1.83 1.01 -1.26 -5.03 121.20 123.64 1yel s ILE 24 Ca 0.45 -0.35 -0.30 0.00 0.00 0.00 0.00 60.65 60.45 1yel s ILE 24 Cb -0.18 -2.72 -0.12 0.00 0.01 0.00 0.00 42.46 39.45 1yel s ILE 24 CO 0.18 0.47 1.42 -2.65 0.00 0.00 0.00 174.94 174.36 1yel n PRO 25 N 3.83 2.28 -0.32 2.79 -0.02 -1.26 -4.81 135.00 137.50 1yel n PRO 25 Ca -0.17 0.81 0.10 0.00 -2.02 0.00 0.00 63.50 62.21 1yel n PRO 25 Cb 0.52 -2.48 0.31 0.00 -0.02 0.00 0.00 33.50 31.83 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 3.69 0.80 -1.82 2.45 5.85 -1.96 0.94 115.31 125.26 1yel h LEU 26 Ca -0.46 0.05 -0.03 0.00 0.84 0.00 0.00 57.88 58.28 1yel h LEU 26 Cb 1.26 -0.11 -0.00 0.00 0.37 0.00 0.00 40.66 42.18 1yel h LEU 26 CO 0.71 0.40 -0.13 1.23 -0.34 0.00 0.00 178.44 180.31 1yel h GLY 27 N 0.84 0.00 1.26 3.75 0.00 -1.96 -1.36 103.07 105.61 1yel h GLY 27 Ca 0.48 0.00 -0.08 0.00 0.00 0.00 0.00 47.33 47.73 1yel h GLY 27 CO -0.25 0.00 -0.97 -2.75 0.00 0.00 0.00 176.54 172.57 1yel h PHE 28 N 0.00 0.00 0.00 5.60 3.57 -1.20 -3.19 116.94 121.72 1yel h PHE 28 Ca -0.00 0.00 -0.06 0.00 3.53 0.00 0.00 57.97 61.44 1yel h PHE 28 Cb 0.25 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 38.98 1yel h PHE 28 CO 0.00 0.30 -0.27 -0.91 -2.23 0.00 0.00 178.31 175.20 1yel h ASN 29 N 0.00 0.00 1.40 0.41 2.35 -0.48 -2.00 115.58 117.27 1yel h ASN 29 Ca -0.06 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.69 1yel h ASN 29 Cb 1.28 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.65 1yel h ASN 29 CO 0.03 0.27 0.00 -0.08 -1.65 0.00 0.00 177.43 175.99 1yel h GLU 30 N 0.00 0.00 0.00 0.81 4.81 -1.31 -3.19 114.58 115.71 1yel h GLU 30 Ca -0.00 0.00 -0.13 0.00 -0.13 0.00 0.00 59.36 59.10 1yel h GLU 30 Cb 0.89 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 30.25 1yel h GLU 30 CO 0.03 0.00 -0.60 -0.92 -0.73 0.00 0.00 179.01 176.79 1yel h TYR 31 N 0.00 0.00 -2.82 0.92 3.20 -1.35 -3.42 116.97 113.49 1yel h TYR 31 Ca 0.00 0.00 -0.47 0.00 3.14 0.00 0.00 58.73 61.40 1yel h TYR 31 Cb 0.70 0.00 -0.40 0.00 1.54 0.00 0.00 36.73 38.58 1yel h TYR 31 CO 0.00 0.60 -0.75 -0.59 -1.64 0.00 0.00 178.16 175.78 1yel s PHE 32 N -3.14 0.17 0.18 -3.82 -0.71 -1.20 -5.03 117.98 104.43 1yel s PHE 32 Ca 0.02 -0.54 -0.30 0.00 -1.04 0.00 0.00 56.93 55.07 1yel s PHE 32 Cb 0.10 -0.75 -0.08 0.00 -1.21 0.00 0.00 43.02 41.08 1yel s PHE 32 CO 0.75 -0.70 1.02 -2.14 -1.34 0.00 0.00 175.22 172.81 1yel s PRO 33 N 2.15 4.69 -0.07 1.99 0.02 -1.26 -4.93 135.00 137.59 1yel s PRO 33 Ca 0.06 1.60 -0.15 0.00 0.02 0.00 0.00 61.00 62.53 1yel s PRO 33 Cb -0.16 -3.30 0.03 0.00 0.02 0.00 0.00 34.50 31.09 1yel s PRO 33 CO -0.24 0.23 0.35 0.00 -0.33 0.00 0.00 177.00 177.01 1yel s ALA 34 N -0.49 -0.87 0.81 -1.55 0.00 -1.26 -5.15 121.76 113.26 1yel s ALA 34 Ca 0.46 0.65 -0.13 0.00 0.00 0.00 0.00 51.96 52.94 1yel s ALA 34 Cb -0.27 -0.20 0.08 0.00 0.00 0.00 0.00 23.12 22.72 1yel s ALA 34 CO 0.33 -0.23 1.13 -0.35 0.00 0.00 0.00 175.76 176.65 1yel n PRO 35 N 1.92 0.16 -2.09 0.00 -0.04 -1.26 -4.89 135.00 128.79 1yel n PRO 35 Ca -0.18 0.13 -0.43 0.00 -0.04 0.00 0.00 63.50 62.98 1yel n PRO 35 Cb 0.57 -2.38 -0.03 0.00 -0.04 0.00 0.00 33.50 31.62 1yel n PRO 35 CO 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 175.50 175.40 1yel s PHE 36 N -2.13 2.07 0.37 0.54 0.08 -1.26 -4.95 117.98 112.70 1yel s PHE 36 Ca 0.72 0.51 0.00 0.00 0.12 0.00 0.00 56.93 58.28 1yel s PHE 36 Cb -0.29 -3.97 -0.03 0.00 -0.57 0.00 0.00 43.02 38.16 1yel s PHE 36 CO 0.52 -3.06 0.58 -1.25 -0.10 0.00 0.00 175.22 171.92 1yel s PRO 37 N 4.66 3.40 -0.23 0.24 0.04 -1.26 -5.04 135.00 136.80 1yel s PRO 37 Ca 0.72 -0.35 -0.14 0.00 0.04 0.00 0.00 61.00 61.27 1yel s PRO 37 Cb -0.26 -2.63 -0.09 0.00 0.04 0.00 0.00 34.50 31.56 1yel s PRO 37 CO 0.29 0.04 -0.33 -0.89 0.04 0.00 0.00 177.00 176.15 1yel n ILE 38 N -1.87 1.45 -4.22 0.56 2.08 -1.26 -4.60 119.36 111.51 1yel n ILE 38 Ca -0.03 -0.20 -0.19 0.00 0.56 0.00 0.00 62.75 62.89 1yel n ILE 38 Cb 0.56 -2.00 -0.12 0.00 -0.75 0.00 0.00 39.64 37.34 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 -2.60 1.30 0.04 1.39 -4.23 -1.26 -2.44 115.64 107.84 1yel s THR 39 Ca -0.34 -1.48 0.05 0.00 -1.18 0.00 0.00 61.69 58.74 1yel s THR 39 Cb 0.11 -1.31 -0.02 0.00 1.34 0.00 0.00 72.50 72.61 1yel s THR 39 CO 0.44 -0.25 -0.14 0.54 -0.54 0.00 0.00 174.62 174.67 1yel s VAL 40 N -1.52 1.10 -0.18 2.29 0.11 0.15 -4.83 120.40 117.52 1yel s VAL 40 Ca 0.03 -1.00 -0.04 0.00 -2.93 0.00 0.00 61.98 58.04 1yel s VAL 40 Cb -0.08 -1.00 -0.02 0.00 -1.53 0.00 0.00 36.38 33.74 1yel s VAL 40 CO 0.03 -0.00 -0.03 -1.81 -3.33 0.00 0.00 175.10 169.95 1yel s ASP 41 N -1.15 4.64 -0.19 3.54 1.01 -0.20 0.19 116.67 124.51 1yel s ASP 41 Ca 0.01 -0.23 -0.04 0.00 0.71 0.00 0.00 52.55 53.01 1yel s ASP 41 Cb -0.08 -1.78 -0.02 0.00 1.01 0.00 0.00 42.92 42.06 1yel s ASP 41 CO 0.01 0.09 -0.03 -0.76 0.21 0.00 0.00 175.17 174.69 1yel s LEU 42 N 0.84 3.09 -0.05 1.23 1.43 0.56 -0.29 118.68 125.49 1yel s LEU 42 Ca -0.01 -0.26 -0.02 0.00 -1.03 0.00 0.00 54.13 52.81 1yel s LEU 42 Cb -0.14 -1.77 -0.04 0.00 0.03 0.00 0.00 46.19 44.27 1yel s LEU 42 CO 0.02 0.07 0.08 -0.76 0.23 0.00 0.00 176.35 175.99 1yel s LEU 43 N 0.97 3.96 0.17 1.79 2.01 -0.29 -0.66 118.68 126.63 1yel s LEU 43 Ca 0.00 0.23 0.07 0.00 0.01 0.00 0.00 54.13 54.45 1yel s LEU 43 Cb -0.15 -2.14 -0.04 0.00 0.01 0.00 0.00 46.19 43.87 1yel s LEU 43 CO 0.01 0.33 0.02 -0.62 1.01 0.00 0.00 176.35 177.10 1yel s ASP 44 N -1.39 4.87 0.52 2.29 2.15 -0.36 -1.10 116.67 123.65 1yel s ASP 44 Ca 0.19 -0.36 0.17 0.00 0.43 0.00 0.00 52.55 52.98 1yel s ASP 44 Cb -0.12 -1.07 1.28 0.00 -0.30 0.00 0.00 42.92 42.71 1yel s ASP 44 CO 0.09 0.09 2.12 0.22 -0.17 0.00 0.00 175.17 177.52 1yel h TYR 45 N 2.67 0.01 0.00 -5.34 3.20 -1.88 0.18 116.97 115.82 1yel h TYR 45 Ca -0.47 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.40 1yel h TYR 45 Cb 1.20 -0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.47 1yel h TYR 45 CO 0.62 0.01 -0.16 0.45 -1.64 0.00 0.00 178.16 177.44 1yel n SER 46 N -4.51 0.48 0.00 -2.11 2.88 -1.26 -4.92 113.62 104.18 1yel n SER 46 Ca -0.01 0.38 0.00 0.00 -1.33 0.00 0.00 58.87 57.91 1yel n SER 46 Cb 0.17 -0.42 0.00 0.00 -0.75 0.00 0.00 64.21 63.21 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 1.40 0.88 3.86 0.46 0.00 0.05 -5.11 105.19 106.74 1yel n GLY 47 Ca 0.06 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.75 1yel n GLY 47 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1yel s ARG 48 N -0.33 3.92 0.07 1.61 3.52 -1.25 -4.82 118.95 121.66 1yel s ARG 48 Ca 0.00 0.49 0.09 0.00 -0.13 0.00 0.00 55.73 56.18 1yel s ARG 48 Cb 0.00 -2.58 -0.03 0.00 -1.56 0.00 0.00 34.95 30.78 1yel s ARG 48 CO 0.00 0.26 -0.24 -1.54 -0.81 0.00 0.00 175.30 172.97 1yel s SER 49 N -2.24 3.42 -0.08 -2.12 1.04 -1.26 -1.22 113.70 111.24 1yel s SER 49 Ca 0.49 -0.58 0.00 0.00 0.48 0.00 0.00 55.95 56.35 1yel s SER 49 Cb -0.11 -0.38 0.02 0.00 0.10 0.00 0.00 66.02 65.65 1yel s SER 49 CO 0.19 0.23 -0.07 0.26 0.98 0.00 0.00 173.24 174.84 1yel s TRP 50 N -0.92 1.15 -0.37 5.02 0.51 0.16 -4.99 118.94 119.50 1yel s TRP 50 Ca 0.13 -0.46 -0.19 0.00 -2.12 0.00 0.00 56.10 53.46 1yel s TRP 50 Cb -0.10 -0.97 0.00 0.00 -0.81 0.00 0.00 33.47 31.59 1yel s TRP 50 CO 0.04 -0.34 0.58 0.99 -0.51 0.00 0.00 176.95 177.71 1yel s THR 51 N 1.29 4.94 0.21 2.01 2.01 -1.26 -0.33 115.64 124.51 1yel s THR 51 Ca -0.04 0.39 0.06 0.00 0.31 0.00 0.00 61.69 62.41 1yel s THR 51 Cb -0.14 -4.04 -0.04 0.00 0.01 0.00 0.00 72.50 68.29 1yel s THR 51 CO -0.03 -0.31 0.18 -0.69 -0.69 0.00 0.00 174.62 173.08 1yel s VAL 52 N 2.57 4.51 -0.28 3.82 1.01 0.13 -4.82 120.40 127.34 1yel s VAL 52 Ca 0.21 -1.23 -0.11 0.00 0.00 0.00 0.00 61.98 60.85 1yel s VAL 52 Cb -0.15 -3.37 -0.05 0.00 0.00 0.00 0.00 36.38 32.81 1yel s VAL 52 CO 0.15 -0.24 0.19 -0.13 0.00 0.00 0.00 175.10 175.07 1yel s ARG 53 N -3.50 3.96 -0.12 2.72 0.52 -1.24 0.30 118.95 121.58 1yel s ARG 53 Ca 0.32 -0.32 0.01 0.00 -0.52 0.00 0.00 55.73 55.22 1yel s ARG 53 Cb -0.09 -3.65 -0.01 0.00 0.52 0.00 0.00 34.95 31.72 1yel s ARG 53 CO 0.24 -0.16 -0.16 1.41 0.02 0.00 0.00 175.30 176.65 1yel s MET 54 N 1.72 3.27 -0.03 3.54 1.75 -1.02 0.16 119.30 128.68 1yel s MET 54 Ca 0.07 -0.74 0.03 0.00 -1.25 0.00 0.00 55.69 53.80 1yel s MET 54 Cb -0.16 -2.54 0.00 0.00 2.84 0.00 0.00 34.83 34.98 1yel s MET 54 CO 0.11 0.22 -0.11 0.15 -0.65 0.00 0.00 175.02 174.73 1yel s LYS 55 N 0.32 1.16 -0.13 4.11 1.02 -0.99 -4.25 119.74 120.97 1yel s LYS 55 Ca -0.13 -0.38 -0.17 0.00 0.02 0.00 0.00 55.97 55.31 1yel s LYS 55 Cb -0.16 -1.06 -0.04 0.00 -0.52 0.00 0.00 37.83 36.05 1yel s LYS 55 CO 0.06 0.14 0.44 0.15 -0.92 0.00 0.00 175.35 175.23 1yel s LYS 56 N 0.16 4.31 -0.30 1.68 -0.14 -1.26 -2.85 119.74 121.34 1yel s LYS 56 Ca -0.03 0.37 -0.03 0.00 -1.36 0.00 0.00 55.97 54.92 1yel s LYS 56 Cb -0.09 -3.44 0.11 0.00 -1.68 0.00 0.00 37.83 32.72 1yel s LYS 56 CO 0.01 0.15 0.14 0.50 -0.76 0.00 0.00 175.35 175.39 1yel s ARG 57 N 0.67 0.24 3.59 1.68 3.52 0.41 -5.01 118.95 124.05 1yel s ARG 57 Ca 0.24 -0.62 0.00 0.00 -0.13 0.00 0.00 55.73 55.21 1yel s ARG 57 Cb -0.15 -1.17 0.00 0.00 -1.56 0.00 0.00 34.95 32.08 1yel s ARG 57 CO 0.09 -1.04 0.00 0.41 -0.81 0.00 0.00 175.30 173.94 1yel n GLY 58 N 5.10 0.31 0.11 8.12 0.00 -1.26 -1.06 105.19 116.50 1yel n GLY 58 Ca -0.04 0.66 0.05 0.00 0.00 0.00 0.00 46.02 46.70 1yel n GLY 58 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1yel h GLU 59 N 0.00 0.00 -4.87 1.61 5.08 -1.98 -3.48 114.58 110.93 1yel h GLU 59 Ca 0.00 0.00 -0.34 0.00 -1.00 0.00 0.00 59.36 58.02 1yel h GLU 59 Cb 0.00 0.00 -0.14 0.00 0.50 0.00 0.00 28.75 29.11 1yel h GLU 59 CO 0.00 0.17 -0.62 -1.59 -1.00 0.00 0.00 179.01 175.98 1yel s LYS 60 N -3.11 1.39 0.01 2.33 -2.85 -0.23 -4.57 119.74 112.72 1yel s LYS 60 Ca -0.01 -1.75 0.02 0.00 -1.00 0.00 0.00 55.97 53.23 1yel s LYS 60 Cb 0.09 -0.24 -0.01 0.00 -2.06 0.00 0.00 37.83 35.61 1yel s LYS 60 CO 0.80 -0.29 -0.07 0.08 0.10 0.00 0.00 175.35 175.96 1yel s VAL 61 N -3.77 0.55 0.01 1.79 1.01 -1.26 -0.45 120.40 118.29 1yel s VAL 61 Ca 0.37 -0.47 0.01 0.00 0.00 0.00 0.00 61.98 61.89 1yel s VAL 61 Cb 0.08 -0.50 -0.01 0.00 0.00 0.00 0.00 36.38 35.95 1yel s VAL 61 CO 0.13 0.04 -0.04 -0.36 0.00 0.00 0.00 175.10 174.87 1yel s PHE 62 N -0.42 0.33 -0.51 5.22 0.08 -1.13 -4.05 117.98 117.50 1yel s PHE 62 Ca 0.00 -0.26 -0.21 0.00 0.12 0.00 0.00 56.93 56.58 1yel s PHE 62 Cb -0.04 -0.21 0.05 0.00 -0.57 0.00 0.00 43.02 42.24 1yel s PHE 62 CO -0.00 -0.07 0.72 -0.51 -0.10 0.00 0.00 175.22 175.27 1yel s LEU 63 N -0.74 4.63 0.00 -0.37 1.02 -0.80 -2.35 118.68 120.08 1yel s LEU 63 Ca -0.06 -0.64 0.00 0.00 0.02 0.00 0.00 54.13 53.45 1yel s LEU 63 Cb -0.05 -2.61 0.00 0.00 0.02 0.00 0.00 46.19 43.55 1yel s LEU 63 CO -0.00 -0.97 0.00 0.35 0.02 0.00 0.00 176.35 175.75 1yel n THR 64 N 5.83 0.00 -1.69 5.49 -2.24 0.12 -0.57 114.28 121.22 1yel n THR 64 Ca -0.03 0.00 -0.44 0.00 -2.27 0.00 0.00 64.05 61.31 1yel n THR 64 Cb 0.46 -0.66 -0.04 0.00 -2.10 0.00 0.00 70.33 68.00 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 -0.19 0.12 0.00 2.28 3.14 -1.26 -2.69 118.33 119.73 1yel n VAL 65 Ca 0.00 -0.02 0.00 0.00 -2.96 0.00 0.00 64.34 61.36 1yel n VAL 65 Cb 0.00 -1.84 0.00 0.00 -1.06 0.00 0.00 33.84 30.94 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 3.85 4.07 0.28 7.55 0.00 -1.26 -3.70 105.19 115.97 1yel n GLY 66 Ca 0.17 -0.73 0.12 0.00 0.00 0.00 0.00 46.02 45.58 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 -0.78 1.61 2.91 -1.71 -1.61 115.95 116.36 1yel h TRP 67 Ca 0.00 0.00 0.09 0.00 1.13 0.00 0.00 58.89 60.11 1yel h TRP 67 Cb 0.00 0.00 -0.05 0.00 -0.51 0.00 0.00 29.16 28.60 1yel h TRP 67 CO 0.00 0.03 0.51 1.49 -1.03 0.00 0.00 178.44 179.44 1yel h GLU 68 N 0.00 0.73 -0.38 2.65 4.81 -1.79 0.16 114.58 120.77 1yel h GLU 68 Ca -0.00 -0.04 -0.09 0.00 -0.13 0.00 0.00 59.36 59.10 1yel h GLU 68 Cb 0.07 -0.17 -0.02 0.00 0.63 0.00 0.00 28.75 29.26 1yel h GLU 68 CO 0.00 0.49 -0.13 -0.91 -0.73 0.00 0.00 179.01 177.73 1yel h ASN 69 N 0.76 0.66 -0.10 1.04 2.35 -1.64 -0.73 115.58 117.92 1yel h ASN 69 Ca 0.35 -0.20 -0.11 0.00 -0.55 0.00 0.00 56.30 55.80 1yel h ASN 69 Cb 0.38 -0.18 0.00 0.00 0.05 0.00 0.00 38.32 38.58 1yel h ASN 69 CO -0.13 0.82 -0.36 0.15 -1.65 0.00 0.00 177.43 176.26 1yel h PHE 70 N 0.61 0.56 -0.52 1.19 3.57 -1.17 0.28 116.94 121.46 1yel h PHE 70 Ca 0.10 -0.23 -0.02 0.00 3.53 0.00 0.00 57.97 61.35 1yel h PHE 70 Cb 0.58 -0.09 -0.02 0.00 2.79 0.00 0.00 35.95 39.20 1yel h PHE 70 CO 0.03 0.97 0.24 -0.24 -2.23 0.00 0.00 178.31 177.07 1yel h VAL 71 N -0.01 1.20 -0.19 1.41 3.04 -0.85 0.23 116.25 121.09 1yel h VAL 71 Ca -0.02 -0.59 -0.19 0.00 -1.01 0.00 0.00 66.70 64.89 1yel h VAL 71 Cb 0.99 0.63 0.00 0.00 -2.01 0.00 0.00 31.29 30.89 1yel h VAL 71 CO 0.08 0.23 -0.66 0.07 -1.01 0.00 0.00 177.57 176.28 1yel h LYS 72 N 0.70 0.72 0.10 4.17 5.09 -1.13 -1.79 116.57 124.42 1yel h LYS 72 Ca 0.18 -0.52 -0.29 0.00 0.09 0.00 0.00 60.65 60.11 1yel h LYS 72 Cb 0.14 0.09 0.03 0.00 0.10 0.00 0.00 32.23 32.58 1yel h LYS 72 CO -0.02 1.14 -1.20 -0.44 -2.09 0.00 0.00 179.45 176.83 1yel h ASP 73 N 0.52 0.84 1.55 7.07 3.32 -0.19 -3.27 116.42 126.26 1yel h ASP 73 Ca -0.02 -0.76 0.00 0.00 0.02 0.00 0.00 57.03 56.27 1yel h ASP 73 Cb 1.26 -0.26 0.00 0.00 0.22 0.00 0.00 39.33 40.54 1yel h ASP 73 CO 0.13 1.56 -0.41 -1.13 -1.72 0.00 0.00 179.24 177.68 1yel h ASN 74 N 0.28 0.00 -4.54 6.45 -0.73 -0.67 -3.49 115.58 112.88 1yel h ASN 74 Ca -0.17 -0.01 0.00 0.00 1.87 0.00 0.00 56.30 57.99 1yel h ASN 74 Cb 1.87 0.00 -0.00 0.00 0.27 0.00 0.00 38.32 40.46 1yel h ASN 74 CO 0.23 0.00 -0.73 -3.20 -0.37 0.00 0.00 177.43 173.36 1yel n ASN 75 N -2.87 -6.19 -4.07 1.15 5.15 -0.72 -5.06 115.26 102.65 1yel n ASN 75 Ca 0.02 1.04 -0.21 0.00 -0.60 0.00 0.00 54.58 54.84 1yel n ASN 75 Cb 0.53 -4.14 -0.15 0.00 -0.53 0.00 0.00 39.78 35.49 1yel n ASN 75 CO 0.00 0.00 0.00 -0.76 1.40 0.00 0.00 177.26 177.90 1yel s LEU 76 N -1.16 2.01 0.23 1.20 1.43 -0.92 -5.05 118.68 116.43 1yel s LEU 76 Ca -0.01 -0.22 0.01 0.00 -1.03 0.00 0.00 54.13 52.88 1yel s LEU 76 Cb 0.00 -0.62 -0.04 0.00 0.03 0.00 0.00 46.19 45.56 1yel s LEU 76 CO 0.57 0.15 0.14 -1.83 0.23 0.00 0.00 176.35 175.60 1yel s GLU 77 N -0.26 1.33 0.28 1.70 1.03 -1.26 -4.92 118.70 116.59 1yel s GLU 77 Ca 0.04 -1.72 -0.29 0.00 0.03 0.00 0.00 54.97 53.03 1yel s GLU 77 Cb -0.05 0.12 -0.10 0.00 -0.80 0.00 0.00 34.13 33.30 1yel s GLU 77 CO -0.00 -0.39 1.39 0.16 -1.33 0.00 0.00 175.26 175.08 1yel s ASP 78 N -3.23 6.70 0.00 0.83 -4.77 -1.26 -3.08 116.67 111.86 1yel s ASP 78 Ca 0.39 2.67 0.00 0.00 -3.30 0.00 0.00 52.55 52.31 1yel s ASP 78 Cb 0.07 -2.63 0.00 0.00 -1.09 0.00 0.00 42.92 39.26 1yel s ASP 78 CO 0.14 -0.64 0.00 0.61 0.70 0.00 0.00 175.17 175.98 1yel n GLY 79 N 1.64 0.89 3.88 2.12 0.00 -1.26 -4.95 105.19 107.51 1yel n GLY 79 Ca 0.04 -0.01 -0.30 0.00 0.00 0.00 0.00 46.02 45.75 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 3.75 0.08 1.61 1.02 -1.18 -5.05 119.74 119.97 1yel s LYS 80 Ca 0.00 0.27 0.09 0.00 0.02 0.00 0.00 55.97 56.35 1yel s LYS 80 Cb 0.00 -2.54 -0.03 0.00 -0.52 0.00 0.00 37.83 34.74 1yel s LYS 80 CO 0.00 0.15 -0.23 0.71 -0.92 0.00 0.00 175.35 175.05 1yel s TYR 81 N -2.12 2.02 -0.06 3.18 1.51 -1.23 -4.19 117.35 116.46 1yel s TYR 81 Ca 0.48 -0.39 0.05 0.00 -1.01 0.00 0.00 57.07 56.19 1yel s TYR 81 Cb -0.11 -1.16 -0.01 0.00 -0.11 0.00 0.00 41.96 40.58 1yel s TYR 81 CO 0.27 0.18 -0.22 -0.51 -1.11 0.00 0.00 175.55 174.17 1yel s LEU 82 N -1.57 2.00 -0.17 -1.29 1.02 -1.25 0.01 118.68 117.42 1yel s LEU 82 Ca 0.10 -0.46 -0.03 0.00 0.02 0.00 0.00 54.13 53.76 1yel s LEU 82 Cb -0.10 -1.22 -0.02 0.00 0.02 0.00 0.00 46.19 44.87 1yel s LEU 82 CO 0.03 0.19 -0.06 -1.58 0.02 0.00 0.00 176.35 174.96 1yel s GLN 83 N 0.03 3.51 -0.15 1.70 0.74 0.82 -3.14 119.66 123.17 1yel s GLN 83 Ca -0.07 -0.59 -0.00 0.00 0.05 0.00 0.00 55.36 54.75 1yel s GLN 83 Cb -0.14 -2.89 -0.01 0.00 1.10 0.00 0.00 33.01 31.07 1yel s GLN 83 CO 0.04 0.08 -0.13 -0.06 -0.55 0.00 0.00 175.29 174.67 1yel s PHE 84 N 0.76 2.82 -0.32 1.67 0.08 0.68 0.21 117.98 123.88 1yel s PHE 84 Ca -0.02 -0.85 -0.14 0.00 0.12 0.00 0.00 56.93 56.04 1yel s PHE 84 Cb -0.15 -1.89 -0.02 0.00 -0.57 0.00 0.00 43.02 40.39 1yel s PHE 84 CO 0.02 -0.36 0.31 0.42 -0.10 0.00 0.00 175.22 175.50 1yel s ILE 85 N 0.67 5.22 -0.21 0.64 1.01 0.51 -1.23 121.20 127.82 1yel s ILE 85 Ca -0.07 0.10 -0.06 0.00 0.00 0.00 0.00 60.65 60.62 1yel s ILE 85 Cb -0.15 -3.72 -0.03 0.00 0.01 0.00 0.00 42.46 38.56 1yel s ILE 85 CO 0.02 0.03 0.04 -0.31 0.00 0.00 0.00 174.94 174.72 1yel s TYR 86 N 1.92 3.09 0.00 3.97 2.02 0.16 -2.13 117.35 126.38 1yel s TYR 86 Ca 0.10 -0.35 0.00 0.00 -0.37 0.00 0.00 57.07 56.45 1yel s TYR 86 Cb -0.16 -2.14 0.00 0.00 -0.40 0.00 0.00 41.96 39.26 1yel s TYR 86 CO 0.11 -0.22 0.00 -0.40 -1.57 0.00 0.00 175.55 173.48 1yel n ASP 87 N 4.36 0.56 -1.15 2.29 5.68 -1.26 -1.07 116.55 125.97 1yel n ASP 87 Ca -0.17 -0.15 0.07 0.00 -0.50 0.00 0.00 54.79 54.04 1yel n ASP 87 Cb 0.52 0.00 0.25 0.00 -1.14 0.00 0.00 41.12 40.75 1yel n ASP 87 CO 0.00 0.00 0.00 0.54 -1.33 0.00 0.00 177.20 176.41 1yel n ARG 88 N -0.11 2.75 -0.33 0.11 5.12 -1.26 -4.84 116.66 118.10 1yel n ARG 88 Ca 0.00 -1.99 0.00 0.00 -1.93 0.00 0.00 57.85 53.93 1yel n ARG 88 Cb 0.00 -1.63 0.00 0.00 -1.16 0.00 0.00 32.46 29.67 1yel n ARG 88 CO 0.00 0.00 0.00 -3.47 -1.93 0.00 0.00 177.63 172.23 1yel n ASP 89 N 0.82 0.29 -1.02 0.55 -0.08 -1.26 -5.02 116.55 110.82 1yel n ASP 89 Ca 0.18 -0.29 0.03 0.00 -1.51 0.00 0.00 54.79 53.20 1yel n ASP 89 Cb 0.61 0.00 0.23 0.00 2.34 0.00 0.00 41.12 44.30 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 -0.25 2.49 -4.06 -0.67 3.00 -1.26 -4.91 116.66 110.99 1yel n ARG 90 Ca 0.00 -2.96 -0.33 0.00 -0.01 0.00 0.00 57.85 54.54 1yel n ARG 90 Cb 0.00 -1.84 -0.15 0.00 0.00 0.00 0.00 32.46 30.46 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 -3.00 2.40 0.15 0.55 2.01 -1.26 -1.03 115.64 115.46 1yel s THR 91 Ca 0.43 -0.92 0.10 0.00 0.31 0.00 0.00 61.69 61.61 1yel s THR 91 Cb 0.37 -2.09 -0.04 0.00 0.01 0.00 0.00 72.50 70.75 1yel s THR 91 CO 0.06 0.43 -0.22 -0.36 -0.69 0.00 0.00 174.62 173.84 1yel s PHE 92 N 1.31 2.03 -0.17 4.92 0.08 0.60 -4.34 117.98 122.41 1yel s PHE 92 Ca 0.03 -0.41 -0.03 0.00 0.12 0.00 0.00 56.93 56.65 1yel s PHE 92 Cb -0.14 -1.05 -0.02 0.00 -0.57 0.00 0.00 43.02 41.24 1yel s PHE 92 CO -0.10 0.34 -0.06 0.71 -0.10 0.00 0.00 175.22 176.01 1yel s TYR 93 N -1.50 2.95 -0.18 0.36 2.02 -0.90 -1.14 117.35 118.96 1yel s TYR 93 Ca 0.14 -0.59 -0.07 0.00 -0.37 0.00 0.00 57.07 56.18 1yel s TYR 93 Cb -0.08 -1.98 -0.04 0.00 -0.40 0.00 0.00 41.96 39.45 1yel s TYR 93 CO 0.07 -0.25 0.05 0.54 -1.57 0.00 0.00 175.55 174.39 1yel s VAL 94 N 0.75 4.71 -0.19 0.71 0.11 -0.26 -0.36 120.40 125.87 1yel s VAL 94 Ca -0.03 -0.06 -0.00 0.00 -2.93 0.00 0.00 61.98 58.96 1yel s VAL 94 Cb -0.15 -3.12 0.01 0.00 -1.53 0.00 0.00 36.38 31.60 1yel s VAL 94 CO 0.02 0.46 -0.15 -0.63 -3.33 0.00 0.00 175.10 171.47 1yel s ILE 95 N 0.37 2.45 -0.00 7.04 1.01 0.13 -3.87 121.20 128.34 1yel s ILE 95 Ca 0.02 -0.82 -0.15 0.00 0.00 0.00 0.00 60.65 59.71 1yel s ILE 95 Cb -0.12 -2.07 -0.06 0.00 0.01 0.00 0.00 42.46 40.22 1yel s ILE 95 CO 0.00 0.49 0.41 0.27 0.00 0.00 0.00 174.94 176.12 1yel s ILE 96 N 1.34 5.03 -0.40 2.92 -4.36 -1.26 -0.13 121.20 124.35 1yel s ILE 96 Ca 0.05 0.84 -0.19 0.00 -0.26 0.00 0.00 60.65 61.09 1yel s ILE 96 Cb -0.13 -3.71 0.01 0.00 1.25 0.00 0.00 42.46 39.87 1yel s ILE 96 CO -0.10 0.57 0.57 -0.31 0.24 0.00 0.00 174.94 175.92 1yel s TYR 97 N -1.05 3.13 0.00 1.37 2.02 0.10 -4.91 117.35 118.01 1yel s TYR 97 Ca 0.24 0.03 0.00 0.00 -0.37 0.00 0.00 57.07 56.96 1yel s TYR 97 Cb -0.17 -3.12 0.00 0.00 -0.40 0.00 0.00 41.96 38.27 1yel s TYR 97 CO 0.13 -0.71 0.00 0.41 -1.57 0.00 0.00 175.55 173.82 1yel n GLY 98 N 4.92 2.45 2.16 0.71 0.00 -1.26 -3.54 105.19 110.62 1yel n GLY 98 Ca -0.03 -2.01 -0.06 0.00 0.00 0.00 0.00 46.02 43.92 1yel n GLY 98 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93 1yel n HIS 99 N -1.44 -1.59 -1.57 1.61 1.44 -1.26 -5.10 115.22 107.31 1yel n HIS 99 Ca 0.00 -1.18 -0.45 0.00 -2.01 0.00 0.00 57.72 54.07 1yel n HIS 99 Cb 0.00 0.49 -0.04 0.00 0.12 0.00 0.00 29.99 30.56 1yel n HIS 99 CO 0.00 0.00 0.00 0.09 -2.81 0.00 0.00 176.34 173.62 1yel n ASN 100 N -1.46 3.03 0.00 4.39 4.13 -1.26 -3.68 115.26 120.41 1yel n ASN 100 Ca -0.04 0.32 0.00 0.00 1.68 0.00 0.00 54.58 56.55 1yel n ASN 100 Cb 0.35 -1.47 0.00 0.00 -1.54 0.00 0.00 39.78 37.12 1yel n ASN 100 CO 0.00 0.00 0.00 0.80 0.28 0.00 0.00 177.26 178.34 1yel n MET 101 N 8.46 0.00 0.00 3.52 1.56 -1.26 -5.35 117.12 124.05 1yel n MET 101 Ca 0.32 0.00 0.00 0.00 -0.27 0.00 0.00 57.70 57.75 1yel n MET 101 Cb 0.38 0.00 0.00 0.00 2.15 0.00 0.00 33.22 35.75 1yel n MET 101 CO 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 175.97 175.24