#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pyn s GLN 2 N 0.00 3.19 -0.15 0.54 0.74 -1.26 -5.10 119.66 117.62 2pyn s GLN 2 Ca 0.00 -0.44 0.00 0.00 0.05 0.00 0.00 55.36 54.97 2pyn s GLN 2 Cb 0.00 -2.83 0.02 0.00 1.10 0.00 0.00 33.01 31.30 2pyn s GLN 2 CO 0.00 0.56 -0.13 0.42 -0.55 0.00 0.00 175.29 175.59 2pyn s ILE 3 N -0.50 1.51 0.88 -2.34 1.01 -1.26 -5.14 121.20 115.36 2pyn s ILE 3 Ca 0.09 -0.63 -0.12 0.00 0.00 0.00 0.00 60.65 59.98 2pyn s ILE 3 Cb -0.12 -1.45 0.16 0.00 0.01 0.00 0.00 42.46 41.06 2pyn s ILE 3 CO 0.02 0.42 1.22 0.42 0.00 0.00 0.00 174.94 177.02 2pyn s THR 4 N 1.50 2.05 -0.13 2.92 -4.23 -1.26 -5.03 115.64 111.46 2pyn s THR 4 Ca 0.04 -0.12 0.18 0.00 -1.18 0.00 0.00 61.69 60.61 2pyn s THR 4 Cb -0.13 -2.93 0.29 0.00 1.34 0.00 0.00 72.50 71.08 2pyn s THR 4 CO -0.10 0.00 1.15 0.18 -0.54 0.00 0.00 174.62 175.31 2pyn n LEU 5 N -3.47 2.29 0.24 4.79 4.77 -1.26 -4.58 117.00 119.78 2pyn n LEU 5 Ca 0.13 -3.08 0.11 0.00 -0.03 0.00 0.00 56.01 53.14 2pyn n LEU 5 Cb 0.60 -0.42 0.58 0.00 -2.33 0.00 0.00 43.42 41.85 2pyn n LEU 5 CO 0.47 0.76 0.88 -0.50 -1.33 0.00 0.00 177.39 177.67 2pyn h TRP 6 N 0.10 0.00 -2.61 -1.77 4.06 -2.07 -3.43 115.95 110.23 2pyn h TRP 6 Ca -0.00 0.00 -0.50 0.00 2.06 0.00 0.00 58.89 60.44 2pyn h TRP 6 Cb 1.02 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.04 2pyn h TRP 6 CO 0.08 0.19 -0.70 -0.65 -3.56 0.00 0.00 178.44 173.80 2pyn s GLN 7 N -3.96 1.52 0.28 0.49 -1.52 -1.26 -5.11 119.66 110.10 2pyn s GLN 7 Ca -0.01 -1.74 -0.30 0.00 -1.95 0.00 0.00 55.36 51.36 2pyn s GLN 7 Cb 0.12 -1.26 -0.12 0.00 -0.22 0.00 0.00 33.01 31.53 2pyn s GLN 7 CO 0.62 0.13 1.55 0.54 -0.25 0.00 0.00 175.29 177.87 2pyn n ARG 8 N -0.54 2.54 -2.21 2.91 1.74 -1.26 -4.87 116.66 114.97 2pyn n ARG 8 Ca -0.06 0.90 -0.42 0.00 -0.77 0.00 0.00 57.85 57.51 2pyn n ARG 8 Cb 0.62 -2.66 -0.01 0.00 -1.02 0.00 0.00 32.46 29.40 2pyn n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 2pyn n PRO 9 N 2.15 2.89 -3.37 5.56 -0.04 -1.26 -4.95 135.00 135.97 2pyn n PRO 9 Ca 0.09 -2.94 -0.38 0.00 -0.04 0.00 0.00 63.50 60.23 2pyn n PRO 9 Cb 0.35 -3.42 -0.06 0.00 -0.04 0.00 0.00 33.50 30.33 2pyn n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 2pyn s LEU 10 N 3.97 4.46 0.11 1.53 1.43 -1.26 -0.93 118.68 127.98 2pyn s LEU 10 Ca 0.53 1.06 0.02 0.00 -1.03 0.00 0.00 54.13 54.71 2pyn s LEU 10 Cb 0.07 -2.74 -0.04 0.00 0.03 0.00 0.00 46.19 43.51 2pyn s LEU 10 CO 0.03 0.24 -0.06 0.68 0.23 0.00 0.00 176.35 177.48 2pyn s VAL 11 N -0.78 0.70 -0.00 -1.59 -7.23 0.07 -4.95 120.40 106.62 2pyn s VAL 11 Ca 0.26 -1.94 -0.19 0.00 -1.81 0.00 0.00 61.98 58.30 2pyn s VAL 11 Cb -0.18 -1.73 -0.06 0.00 0.56 0.00 0.00 36.38 34.98 2pyn s VAL 11 CO 0.15 -0.83 0.54 -0.89 -0.31 0.00 0.00 175.10 173.77 2pyn s THR 12 N -3.62 4.93 0.19 5.32 2.01 -1.26 -0.92 115.64 122.29 2pyn s THR 12 Ca 0.13 1.14 0.10 0.00 0.31 0.00 0.00 61.69 63.37 2pyn s THR 12 Cb 0.05 -3.88 -0.04 0.00 0.01 0.00 0.00 72.50 68.64 2pyn s THR 12 CO -0.04 0.46 -0.20 0.27 -0.69 0.00 0.00 174.62 174.43 2pyn s ILE 13 N -0.41 2.06 -0.13 1.82 -4.36 0.72 -3.32 121.20 117.57 2pyn s ILE 13 Ca 0.29 -2.05 0.02 0.00 -0.26 0.00 0.00 60.65 58.64 2pyn s ILE 13 Cb -0.18 -2.01 0.01 0.00 1.25 0.00 0.00 42.46 41.54 2pyn s ILE 13 CO 0.16 -0.30 -0.18 -0.75 0.24 0.00 0.00 174.94 174.11 2pyn s LYS 14 N -2.95 2.54 -0.14 0.37 2.20 -0.28 -1.20 119.74 120.27 2pyn s LYS 14 Ca 0.20 -0.67 -0.08 0.00 -0.36 0.00 0.00 55.97 55.05 2pyn s LYS 14 Cb -0.06 -2.13 0.05 0.00 -1.51 0.00 0.00 37.83 34.19 2pyn s LYS 14 CO 0.09 -0.07 0.34 -1.50 -0.36 0.00 0.00 175.35 173.85 2pyn s ILE 15 N 0.98 -0.03 -1.49 5.43 2.07 -0.40 -0.84 121.20 126.93 2pyn s ILE 15 Ca -0.05 0.10 -0.04 0.00 -1.41 0.00 0.00 60.65 59.25 2pyn s ILE 15 Cb -0.15 -0.50 0.02 0.00 0.13 0.00 0.00 42.46 41.95 2pyn s ILE 15 CO -0.03 0.04 0.37 0.61 -1.91 0.00 0.00 174.94 174.02 2pyn n GLY 16 N 4.04 -0.51 2.57 1.50 0.00 -1.26 -1.58 105.19 109.95 2pyn n GLY 16 Ca -0.23 0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.87 2pyn n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pyn n GLY 17 N -1.25 0.71 3.47 -0.02 0.00 -1.26 -5.02 105.19 101.82 2pyn n GLY 17 Ca -0.13 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.58 2pyn n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2pyn s GLN 18 N -0.09 2.12 -0.15 1.61 -0.21 -0.61 -5.12 119.66 117.20 2pyn s GLN 18 Ca 0.00 -0.96 -0.10 0.00 0.02 0.00 0.00 55.36 54.32 2pyn s GLN 18 Cb 0.00 -2.22 -0.05 0.00 1.00 0.00 0.00 33.01 31.74 2pyn s GLN 18 CO 0.00 0.54 0.19 -0.51 -2.12 0.00 0.00 175.29 173.39 2pyn s LEU 19 N -1.45 4.29 0.06 2.90 1.43 -1.26 -1.27 118.68 123.38 2pyn s LEU 19 Ca 0.15 0.41 -0.04 0.00 -1.03 0.00 0.00 54.13 53.62 2pyn s LEU 19 Cb -0.11 -2.18 -0.03 0.00 0.03 0.00 0.00 46.19 43.91 2pyn s LEU 19 CO 0.06 0.24 0.05 -0.54 0.23 0.00 0.00 176.35 176.39 2pyn s LYS 20 N -0.12 0.69 -0.06 1.70 1.02 -0.34 -5.00 119.74 117.63 2pyn s LYS 20 Ca 0.13 -1.12 -0.04 0.00 0.02 0.00 0.00 55.97 54.95 2pyn s LYS 20 Cb -0.12 0.26 -0.04 0.00 -0.52 0.00 0.00 37.83 37.41 2pyn s LYS 20 CO 0.02 -0.17 0.14 -2.00 -0.92 0.00 0.00 175.35 172.43 2pyn s GLU 21 N -3.88 3.37 0.04 1.68 2.12 -1.26 -0.20 118.70 120.56 2pyn s GLU 21 Ca 0.06 -0.26 -0.08 0.00 0.36 0.00 0.00 54.97 55.06 2pyn s GLU 21 Cb 0.07 -3.10 -0.00 0.00 0.26 0.00 0.00 34.13 31.36 2pyn s GLU 21 CO -0.10 0.72 0.16 0.00 -0.54 0.00 0.00 175.26 175.49 2pyn s ALA 22 N -1.15 -0.25 -0.21 6.30 0.00 -0.10 -4.44 121.76 121.91 2pyn s ALA 22 Ca 0.20 -0.36 -0.13 0.00 0.00 0.00 0.00 51.96 51.67 2pyn s ALA 22 Cb -0.12 0.26 -0.05 0.00 0.00 0.00 0.00 23.12 23.21 2pyn s ALA 22 CO 0.11 -0.33 0.26 -1.17 0.00 0.00 0.00 175.76 174.62 2pyn s LEU 23 N -2.05 4.17 -0.30 0.00 2.96 0.37 -0.75 118.68 123.08 2pyn s LEU 23 Ca -0.06 0.33 -0.29 0.00 -0.22 0.00 0.00 54.13 53.89 2pyn s LEU 23 Cb -0.02 -2.28 -0.01 0.00 0.50 0.00 0.00 46.19 44.39 2pyn s LEU 23 CO -0.04 0.04 1.42 -0.76 -1.32 0.00 0.00 176.35 175.70 2pyn s LEU 24 N 0.92 3.82 -0.38 -0.68 1.43 -0.11 -0.41 118.68 123.27 2pyn s LEU 24 Ca 0.13 1.26 0.02 0.00 -1.03 0.00 0.00 54.13 54.50 2pyn s LEU 24 Cb -0.13 -3.54 0.11 0.00 0.03 0.00 0.00 46.19 42.66 2pyn s LEU 24 CO 0.04 -1.21 0.15 -0.62 0.23 0.00 0.00 176.35 174.95 2pyn s ASP 25 N 3.47 4.09 0.51 2.29 -1.08 -0.03 -4.79 116.67 121.12 2pyn s ASP 25 Ca 0.62 -2.19 0.32 0.00 -0.52 0.00 0.00 52.55 50.79 2pyn s ASP 25 Cb -0.19 -1.15 1.36 0.00 -1.46 0.00 0.00 42.92 41.49 2pyn s ASP 25 CO 0.27 -0.34 1.96 0.71 0.52 0.00 0.00 175.17 178.28 2pyn h THR 26 N 6.03 0.00 -0.00 1.71 1.35 -1.93 -2.51 112.91 117.55 2pyn h THR 26 Ca -0.07 -0.43 0.00 0.00 -0.55 0.00 0.00 66.41 65.36 2pyn h THR 26 Cb 0.98 1.38 0.00 0.00 -1.73 0.00 0.00 68.15 68.78 2pyn h THR 26 CO 0.50 0.00 -0.08 0.61 -0.25 0.00 0.00 175.52 176.30 2pyn n GLY 27 N -0.04 -1.01 3.56 5.82 0.00 -1.26 -4.81 105.19 107.46 2pyn n GLY 27 Ca 0.01 -0.24 -0.35 0.00 0.00 0.00 0.00 46.02 45.44 2pyn n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pyn s ALA 28 N -2.47 3.30 0.33 4.61 0.00 -0.95 -4.98 121.76 121.60 2pyn s ALA 28 Ca 0.30 -0.89 0.08 0.00 0.00 0.00 0.00 51.96 51.44 2pyn s ALA 28 Cb 0.20 -1.97 0.57 0.00 0.00 0.00 0.00 23.12 21.92 2pyn s ALA 28 CO 0.47 -0.07 1.77 -0.44 0.00 0.00 0.00 175.76 177.49 2pyn h ASP 29 N 7.28 0.21 -2.46 0.00 3.32 -1.87 0.56 116.42 123.46 2pyn h ASP 29 Ca -0.36 -0.07 -0.55 0.00 0.02 0.00 0.00 57.03 56.06 2pyn h ASP 29 Cb 1.17 -0.06 -0.14 0.00 0.22 0.00 0.00 39.33 40.53 2pyn h ASP 29 CO 0.65 0.54 -0.66 0.20 -1.72 0.00 0.00 179.24 178.25 2pyn s ASN 30 N -6.88 3.19 -0.23 6.45 0.01 -1.26 -2.86 114.94 113.36 2pyn s ASN 30 Ca -0.04 -1.24 -0.09 0.00 -0.71 0.00 0.00 52.86 50.77 2pyn s ASN 30 Cb 0.14 -0.25 -0.04 0.00 0.41 0.00 0.00 41.25 41.51 2pyn s ASN 30 CO 0.76 -0.35 0.11 -0.89 -1.51 0.00 0.00 177.10 175.22 2pyn s THR 31 N -2.87 4.94 -0.12 1.60 2.01 -1.26 -3.16 115.64 116.78 2pyn s THR 31 Ca 0.32 0.03 -0.00 0.00 0.31 0.00 0.00 61.69 62.35 2pyn s THR 31 Cb 0.05 -3.29 0.02 0.00 0.01 0.00 0.00 72.50 69.30 2pyn s THR 31 CO 0.15 0.37 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.68 2pyn s VAL 32 N 1.02 1.08 0.09 3.82 1.01 -0.57 -0.38 120.40 126.47 2pyn s VAL 32 Ca 0.06 -0.32 0.07 0.00 0.00 0.00 0.00 61.98 61.78 2pyn s VAL 32 Cb -0.14 -1.09 -0.04 0.00 0.00 0.00 0.00 36.38 35.12 2pyn s VAL 32 CO 0.04 0.38 -0.12 -0.76 0.00 0.00 0.00 175.10 174.63 2pyn s LEU 33 N 1.67 2.93 0.94 3.92 1.02 0.11 -0.34 118.68 128.93 2pyn s LEU 33 Ca 0.05 -0.41 -0.10 0.00 0.02 0.00 0.00 54.13 53.68 2pyn s LEU 33 Cb -0.13 -1.74 0.16 0.00 0.02 0.00 0.00 46.19 44.50 2pyn s LEU 33 CO -0.08 0.19 1.13 -1.61 0.02 0.00 0.00 176.35 176.00 2pyn s GLU 34 N -2.07 0.83 -0.15 1.70 2.02 -1.26 -1.43 118.70 118.34 2pyn s GLU 34 Ca 0.20 1.43 -0.40 0.00 0.02 0.00 0.00 54.97 56.22 2pyn s GLU 34 Cb -0.11 -1.71 -0.17 0.00 0.10 0.00 0.00 34.13 32.24 2pyn s GLU 34 CO 0.12 -2.72 1.52 -1.91 0.02 0.00 0.00 175.26 172.28 2pyn n GLU 35 N -4.29 0.90 -3.58 1.61 4.07 -1.22 -4.55 120.64 113.58 2pyn n GLU 35 Ca 0.10 0.33 -0.11 0.00 -0.06 0.00 0.00 57.16 57.43 2pyn n GLU 35 Cb 0.52 -1.96 -0.04 0.00 -0.06 0.00 0.00 31.44 29.91 2pyn n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2pyn s MET 36 N 2.03 1.18 -0.26 5.31 0.23 -1.26 -5.04 119.30 121.49 2pyn s MET 36 Ca 0.93 -0.65 -0.19 0.00 -1.03 0.00 0.00 55.69 54.75 2pyn s MET 36 Cb -1.10 0.51 -0.02 0.00 -1.53 0.00 0.00 34.83 32.69 2pyn s MET 36 CO 0.60 -0.49 0.55 -1.54 -2.03 0.00 0.00 175.02 172.12 2pyn s SER 37 N -2.80 6.49 -0.08 -1.18 1.04 -1.26 -5.04 113.70 110.87 2pyn s SER 37 Ca 0.03 0.59 0.02 0.00 0.48 0.00 0.00 55.95 57.08 2pyn s SER 37 Cb 0.01 -2.30 -0.02 0.00 0.10 0.00 0.00 66.02 63.81 2pyn s SER 37 CO -0.11 -0.31 -0.15 -0.76 0.98 0.00 0.00 173.24 172.89 2pyn s LEU 38 N 2.34 2.63 0.66 2.42 1.43 -1.26 -4.97 118.68 121.93 2pyn s LEU 38 Ca 0.23 -0.29 -0.14 0.00 -1.03 0.00 0.00 54.13 52.90 2pyn s LEU 38 Cb -0.16 -1.55 -0.00 0.00 0.03 0.00 0.00 46.19 44.51 2pyn s LEU 38 CO 0.09 0.26 1.08 -2.16 0.23 0.00 0.00 176.35 175.85 2pyn s PRO 39 N -0.23 2.95 0.00 1.29 0.04 -1.26 -4.95 135.00 132.84 2pyn s PRO 39 Ca 0.01 1.21 0.00 0.00 0.04 0.00 0.00 61.00 62.26 2pyn s PRO 39 Cb -0.13 -1.98 0.00 0.00 0.04 0.00 0.00 34.50 32.43 2pyn s PRO 39 CO 0.03 -1.11 0.00 0.41 0.04 0.00 0.00 177.00 176.37 2pyn n GLY 40 N -1.05 -1.65 3.82 0.56 0.00 -1.26 -5.01 105.19 100.61 2pyn n GLY 40 Ca 0.09 -2.09 -0.33 0.00 0.00 0.00 0.00 46.02 43.69 2pyn n GLY 40 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pyn s ALA 41 N -1.94 3.07 0.13 4.61 0.00 -1.26 -5.08 121.76 121.29 2pyn s ALA 41 Ca 0.00 0.36 -0.07 0.00 0.00 0.00 0.00 51.96 52.26 2pyn s ALA 41 Cb 0.00 -3.11 -0.02 0.00 0.00 0.00 0.00 23.12 19.99 2pyn s ALA 41 CO 0.00 0.15 0.19 1.67 0.00 0.00 0.00 175.76 177.77 2pyn s TRP 42 N -2.16 0.44 0.00 0.00 1.48 -1.26 -4.55 118.94 112.89 2pyn s TRP 42 Ca 0.61 -0.83 0.03 0.00 -1.06 0.00 0.00 56.10 54.85 2pyn s TRP 42 Cb -0.09 -0.17 -0.01 0.00 -1.16 0.00 0.00 33.47 32.04 2pyn s TRP 42 CO 0.13 -0.61 -0.11 0.15 -4.06 0.00 0.00 176.95 172.46 2pyn s LYS 43 N -3.95 0.83 0.39 3.25 1.02 -0.48 -4.90 119.74 115.90 2pyn s LYS 43 Ca 0.15 -0.46 -0.26 0.00 0.02 0.00 0.00 55.97 55.42 2pyn s LYS 43 Cb 0.05 -0.79 -0.09 0.00 -0.52 0.00 0.00 37.83 36.48 2pyn s LYS 43 CO -0.03 0.21 1.24 -1.25 -0.92 0.00 0.00 175.35 174.60 2pyn s PRO 44 N -0.49 4.06 -0.00 -1.68 0.04 -1.26 -0.07 135.00 135.60 2pyn s PRO 44 Ca 0.03 2.03 -0.13 0.00 0.04 0.00 0.00 61.00 62.96 2pyn s PRO 44 Cb -0.05 -2.77 0.02 0.00 0.04 0.00 0.00 34.50 31.74 2pyn s PRO 44 CO -0.00 -0.37 0.27 0.21 0.04 0.00 0.00 177.00 177.15 2pyn s LYS 45 N -2.19 0.64 -0.07 4.56 2.20 -0.73 -4.86 119.74 119.30 2pyn s LYS 45 Ca 0.56 -0.27 0.03 0.00 -0.36 0.00 0.00 55.97 55.92 2pyn s LYS 45 Cb -0.35 0.28 -0.02 0.00 -1.51 0.00 0.00 37.83 36.23 2pyn s LYS 45 CO 0.45 -0.18 -0.13 -1.64 -0.36 0.00 0.00 175.35 173.49 2pyn s MET 46 N -1.47 2.69 -0.02 4.03 -1.94 -1.26 -0.37 119.30 120.96 2pyn s MET 46 Ca -0.13 -0.68 0.05 0.00 -1.71 0.00 0.00 55.69 53.21 2pyn s MET 46 Cb -0.05 -2.44 -0.01 0.00 2.01 0.00 0.00 34.83 34.34 2pyn s MET 46 CO 0.03 0.55 -0.16 0.96 -0.01 0.00 0.00 175.02 176.39 2pyn s ILE 47 N -0.53 1.26 -0.17 2.53 -4.36 -0.64 -4.97 121.20 114.32 2pyn s ILE 47 Ca 0.07 -0.66 -0.08 0.00 -0.26 0.00 0.00 60.65 59.71 2pyn s ILE 47 Cb -0.12 -1.07 -0.05 0.00 1.25 0.00 0.00 42.46 42.48 2pyn s ILE 47 CO 0.02 0.36 0.12 -0.83 0.24 0.00 0.00 174.94 174.85 2pyn s GLY 48 N -0.21 2.06 0.00 6.27 0.00 -1.26 -1.42 107.32 112.75 2pyn s GLY 48 Ca 0.03 -0.68 0.00 0.00 0.00 0.00 0.00 44.72 44.06 2pyn s GLY 48 CO 0.00 -0.06 0.00 0.61 0.00 0.00 0.00 173.10 173.65 2pyn n GLY 49 N 2.98 5.10 3.74 0.20 0.00 0.98 -4.99 105.19 113.21 2pyn n GLY 49 Ca -0.17 -2.12 -0.41 0.00 0.00 0.00 0.00 46.02 43.32 2pyn n GLY 49 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 2pyn s ILE 50 N 0.28 3.26 0.00 -0.61 2.07 -1.26 -3.32 121.20 121.62 2pyn s ILE 50 Ca 0.00 1.07 0.00 0.00 -1.41 0.00 0.00 60.65 60.31 2pyn s ILE 50 Cb 0.00 -3.68 0.00 0.00 0.13 0.00 0.00 42.46 38.91 2pyn s ILE 50 CO 0.00 0.18 0.00 0.61 -1.91 0.00 0.00 174.94 173.82 2pyn n GLY 51 N 2.12 3.33 0.00 1.50 0.00 -1.26 -4.95 105.19 105.93 2pyn n GLY 51 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 2pyn n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pyn n GLY 52 N -1.92 0.20 3.37 -0.02 0.00 -1.21 -5.13 105.19 100.47 2pyn n GLY 52 Ca 0.00 -1.32 -0.25 0.00 0.00 0.00 0.00 46.02 44.45 2pyn n GLY 52 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2pyn s PHE 53 N -3.61 2.05 0.09 1.61 -0.71 -1.26 -0.01 117.98 116.13 2pyn s PHE 53 Ca 0.00 -0.41 0.07 0.00 -1.04 0.00 0.00 56.93 55.55 2pyn s PHE 53 Cb 0.00 -1.04 -0.03 0.00 -1.21 0.00 0.00 43.02 40.74 2pyn s PHE 53 CO 0.00 0.38 -0.19 0.96 -1.34 0.00 0.00 175.22 175.03 2pyn s ILE 54 N -1.67 1.55 0.04 -4.49 -4.36 -0.51 -4.97 121.20 106.78 2pyn s ILE 54 Ca 0.16 -1.45 -0.21 0.00 -0.26 0.00 0.00 60.65 58.89 2pyn s ILE 54 Cb -0.08 -1.42 -0.06 0.00 1.25 0.00 0.00 42.46 42.16 2pyn s ILE 54 CO 0.07 -0.08 0.63 -0.54 0.24 0.00 0.00 174.94 175.26 2pyn s LYS 55 N -1.80 4.34 0.19 0.37 1.02 -1.26 -1.62 119.74 120.97 2pyn s LYS 55 Ca 0.04 0.82 0.02 0.00 0.02 0.00 0.00 55.97 56.87 2pyn s LYS 55 Cb -0.10 -3.31 -0.05 0.00 -0.52 0.00 0.00 37.83 33.85 2pyn s LYS 55 CO 0.04 0.44 0.00 0.14 -0.92 0.00 0.00 175.35 175.05 2pyn s VAL 56 N -0.48 0.73 -0.19 3.17 -7.23 0.51 -4.41 120.40 112.49 2pyn s VAL 56 Ca 0.32 -1.99 -0.07 0.00 -1.81 0.00 0.00 61.98 58.43 2pyn s VAL 56 Cb -0.19 -2.18 -0.04 0.00 0.56 0.00 0.00 36.38 34.53 2pyn s VAL 56 CO 0.19 -0.43 0.06 -0.13 -0.31 0.00 0.00 175.10 174.48 2pyn s ARG 57 N -3.91 3.91 -0.30 4.82 0.52 0.10 -1.78 118.95 122.31 2pyn s ARG 57 Ca 0.25 -0.37 -0.13 0.00 -0.52 0.00 0.00 55.73 54.96 2pyn s ARG 57 Cb 0.06 -3.23 -0.04 0.00 0.52 0.00 0.00 34.95 32.27 2pyn s ARG 57 CO 0.05 0.19 0.27 -1.14 0.02 0.00 0.00 175.30 174.69 2pyn s GLN 58 N 0.58 3.83 -0.17 3.54 0.74 0.90 -0.87 119.66 128.21 2pyn s GLN 58 Ca 0.03 -0.31 -0.03 0.00 0.05 0.00 0.00 55.36 55.11 2pyn s GLN 58 Cb -0.13 -3.71 -0.02 0.00 1.10 0.00 0.00 33.01 30.25 2pyn s GLN 58 CO 0.01 -0.30 -0.06 0.71 -0.55 0.00 0.00 175.29 175.10 2pyn s TYR 59 N 1.87 2.95 0.16 1.67 2.02 -0.38 -1.38 117.35 124.26 2pyn s TYR 59 Ca 0.09 -0.56 0.02 0.00 -0.37 0.00 0.00 57.07 56.26 2pyn s TYR 59 Cb -0.16 -1.97 -0.04 0.00 -0.40 0.00 0.00 41.96 39.39 2pyn s TYR 59 CO 0.11 -0.22 0.30 -0.51 -1.57 0.00 0.00 175.55 173.66 2pyn s ASP 60 N 0.68 6.34 -1.24 2.29 1.01 -1.26 -1.15 116.67 123.34 2pyn s ASP 60 Ca -0.03 0.19 -0.01 0.00 0.71 0.00 0.00 52.55 53.41 2pyn s ASP 60 Cb -0.15 -1.92 0.00 0.00 1.01 0.00 0.00 42.92 41.87 2pyn s ASP 60 CO 0.02 0.03 0.98 0.00 0.21 0.00 0.00 175.17 176.41 2pyn n GLN 61 N -0.61 -6.51 -3.67 8.23 6.02 -1.05 -4.93 117.38 114.85 2pyn n GLN 61 Ca -0.07 0.81 -0.35 0.00 -0.01 0.00 0.00 57.00 57.37 2pyn n GLN 61 Cb 0.54 -5.76 -0.08 0.00 1.02 0.00 0.00 30.24 25.96 2pyn n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 2pyn s ILE 62 N -3.40 5.38 -0.00 5.09 -1.09 -0.01 -4.79 121.20 122.37 2pyn s ILE 62 Ca 0.09 0.29 -0.30 0.00 -2.23 0.00 0.00 60.65 58.49 2pyn s ILE 62 Cb -0.04 -3.52 -0.03 0.00 -1.58 0.00 0.00 42.46 37.29 2pyn s ILE 62 CO 0.74 0.42 1.01 -0.22 -1.23 0.00 0.00 174.94 175.66 2pyn s LEU 63 N 0.44 4.36 -0.03 2.97 2.96 -1.26 -1.51 118.68 126.60 2pyn s LEU 63 Ca 0.10 1.69 0.02 0.00 -0.22 0.00 0.00 54.13 55.72 2pyn s LEU 63 Cb -0.12 -3.57 0.00 0.00 0.50 0.00 0.00 46.19 43.01 2pyn s LEU 63 CO -0.00 -0.30 -0.08 -0.63 -1.32 0.00 0.00 176.35 174.02 2pyn s ILE 64 N 1.10 0.73 -0.32 6.68 1.01 0.55 -4.42 121.20 126.53 2pyn s ILE 64 Ca 0.52 -0.32 -0.14 0.00 0.00 0.00 0.00 60.65 60.71 2pyn s ILE 64 Cb -0.22 -0.65 -0.02 0.00 0.01 0.00 0.00 42.46 41.57 2pyn s ILE 64 CO 0.27 0.23 0.32 -1.61 0.00 0.00 0.00 174.94 174.15 2pyn s GLU 65 N 0.25 3.72 -0.21 2.79 2.02 -0.02 -0.66 118.70 126.58 2pyn s GLU 65 Ca -0.04 -0.34 0.02 0.00 0.02 0.00 0.00 54.97 54.63 2pyn s GLU 65 Cb -0.09 -3.75 0.04 0.00 0.10 0.00 0.00 34.13 30.44 2pyn s GLU 65 CO 0.00 -0.40 -0.14 0.42 0.02 0.00 0.00 175.26 175.16 2pyn s ILE 66 N 1.94 2.00 -1.43 -1.63 1.01 0.12 -1.13 121.20 122.08 2pyn s ILE 66 Ca 0.11 -1.21 -0.08 0.00 0.00 0.00 0.00 60.65 59.46 2pyn s ILE 66 Cb -0.16 -1.98 0.01 0.00 0.01 0.00 0.00 42.46 40.34 2pyn s ILE 66 CO 0.11 0.24 0.28 0.00 0.00 0.00 0.00 174.94 175.57 2pyn n GLY 68 N -2.30 2.33 3.68 0.00 0.00 -1.26 -4.97 105.19 102.66 2pyn n GLY 68 Ca -0.27 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.33 2pyn n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2pyn s HIS 69 N -1.66 3.31 -0.02 1.61 4.02 -0.36 -5.03 115.29 117.16 2pyn s HIS 69 Ca 0.00 1.40 -0.27 0.00 1.02 0.00 0.00 55.06 57.22 2pyn s HIS 69 Cb 0.00 -3.30 -0.04 0.00 -1.02 0.00 0.00 32.58 28.22 2pyn s HIS 69 CO 0.00 -0.72 0.83 0.15 1.02 0.00 0.00 174.74 176.02 2pyn s LYS 70 N 2.56 4.50 0.06 1.40 1.02 -1.26 -0.71 119.74 127.31 2pyn s LYS 70 Ca 0.50 1.14 0.03 0.00 0.02 0.00 0.00 55.97 57.65 2pyn s LYS 70 Cb -0.19 -3.44 -0.03 0.00 -0.52 0.00 0.00 37.83 33.64 2pyn s LYS 70 CO 0.15 0.04 -0.08 0.14 -0.92 0.00 0.00 175.35 174.68 2pyn s VAL 71 N 0.80 0.67 -0.08 3.17 -7.23 0.16 -4.99 120.40 112.90 2pyn s VAL 71 Ca 0.44 -1.37 0.03 0.00 -1.81 0.00 0.00 61.98 59.27 2pyn s VAL 71 Cb -0.19 -1.00 0.01 0.00 0.56 0.00 0.00 36.38 35.75 2pyn s VAL 71 CO 0.23 -0.51 -0.18 -0.63 -0.31 0.00 0.00 175.10 173.70 2pyn s ILE 72 N -2.04 1.59 0.05 -0.62 1.01 -1.26 -0.33 121.20 119.60 2pyn s ILE 72 Ca -0.02 -0.75 -0.06 0.00 0.00 0.00 0.00 60.65 59.82 2pyn s ILE 72 Cb -0.05 -1.40 0.02 0.00 0.01 0.00 0.00 42.46 41.03 2pyn s ILE 72 CO -0.01 0.46 0.28 0.61 0.00 0.00 0.00 174.94 176.28 2pyn n GLY 73 N 3.63 1.11 3.73 6.18 0.00 -0.57 -4.86 105.19 114.40 2pyn n GLY 73 Ca -0.21 -0.98 -0.40 0.00 0.00 0.00 0.00 46.02 44.43 2pyn n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2pyn s THR 74 N -2.43 4.82 -0.02 2.61 2.01 -1.26 -0.83 115.64 120.53 2pyn s THR 74 Ca 0.06 1.72 0.06 0.00 0.31 0.00 0.00 61.69 63.85 2pyn s THR 74 Cb -0.01 -4.16 -0.01 0.00 0.01 0.00 0.00 72.50 68.32 2pyn s THR 74 CO 0.01 0.28 -0.21 0.68 -0.69 0.00 0.00 174.62 174.70 2pyn s VAL 75 N 0.41 1.65 -0.14 3.82 -7.23 -0.30 -4.48 120.40 114.14 2pyn s VAL 75 Ca 0.42 -0.89 -0.06 0.00 -1.81 0.00 0.00 61.98 59.64 2pyn s VAL 75 Cb -0.20 -1.38 -0.04 0.00 0.56 0.00 0.00 36.38 35.32 2pyn s VAL 75 CO 0.24 0.47 0.09 -0.76 -0.31 0.00 0.00 175.10 174.82 2pyn s LEU 76 N -0.42 4.04 -0.13 1.32 1.02 0.48 -1.25 118.68 123.74 2pyn s LEU 76 Ca 0.06 0.27 0.03 0.00 0.02 0.00 0.00 54.13 54.52 2pyn s LEU 76 Cb -0.09 -1.99 0.01 0.00 0.02 0.00 0.00 46.19 44.14 2pyn s LEU 76 CO -0.00 0.32 -0.22 -0.69 0.02 0.00 0.00 176.35 175.77 2pyn s VAL 77 N -0.49 2.04 -0.36 -1.59 1.01 -0.05 0.08 120.40 121.03 2pyn s VAL 77 Ca 0.11 -0.98 0.00 0.00 0.00 0.00 0.00 61.98 61.11 2pyn s VAL 77 Cb -0.12 -1.79 0.00 0.00 0.00 0.00 0.00 36.38 34.47 2pyn s VAL 77 CO 0.02 0.55 0.00 0.61 0.00 0.00 0.00 175.10 176.28 2pyn n GLY 78 N 3.89 -1.03 2.50 4.51 0.00 -0.51 -0.72 105.19 113.84 2pyn n GLY 78 Ca -0.20 -0.77 -0.40 0.00 0.00 0.00 0.00 46.02 44.66 2pyn n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2pyn n PRO 79 N 0.00 3.28 -3.64 1.61 -0.04 -1.26 -3.40 135.00 131.55 2pyn n PRO 79 Ca 0.00 -2.34 -0.37 0.00 -0.04 0.00 0.00 63.50 60.75 2pyn n PRO 79 Cb 0.00 -3.00 -0.06 0.00 -0.04 0.00 0.00 33.50 30.41 2pyn n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 2pyn s THR 80 N 2.67 5.19 -0.69 0.52 -1.32 -1.26 -5.00 115.64 115.75 2pyn s THR 80 Ca 0.60 0.52 0.26 0.00 -1.21 0.00 0.00 61.69 61.85 2pyn s THR 80 Cb 0.16 -3.61 0.28 0.00 -1.51 0.00 0.00 72.50 67.82 2pyn s THR 80 CO -0.07 0.50 1.77 -0.81 -2.21 0.00 0.00 174.62 173.79 2pyn n PRO 81 N 1.56 0.24 -4.01 7.08 -0.04 -1.26 -4.56 135.00 134.00 2pyn n PRO 81 Ca -0.14 0.25 -0.14 0.00 -0.04 0.00 0.00 63.50 63.44 2pyn n PRO 81 Cb 0.53 -1.81 -0.14 0.00 -0.04 0.00 0.00 33.50 32.04 2pyn n PRO 81 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2pyn s VAL 82 N -3.15 0.20 0.10 0.52 1.01 -1.26 -5.06 120.40 112.77 2pyn s VAL 82 Ca 0.09 -0.09 -0.31 0.00 0.00 0.00 0.00 61.98 61.67 2pyn s VAL 82 Cb 0.12 -0.19 -0.07 0.00 0.00 0.00 0.00 36.38 36.24 2pyn s VAL 82 CO 0.54 0.07 1.31 0.20 0.00 0.00 0.00 175.10 177.22 2pyn s ASN 83 N 0.04 6.93 -0.16 3.32 0.01 -1.26 -4.72 114.94 119.10 2pyn s ASN 83 Ca -0.00 2.21 0.01 0.00 -0.71 0.00 0.00 52.86 54.36 2pyn s ASN 83 Cb -0.02 -2.59 0.01 0.00 0.41 0.00 0.00 41.25 39.06 2pyn s ASN 83 CO -0.00 -0.57 -0.18 -0.63 -1.51 0.00 0.00 177.10 174.21 2pyn s ILE 84 N 1.01 2.37 -0.37 0.60 -1.09 0.54 -0.48 121.20 123.78 2pyn s ILE 84 Ca 0.62 -0.86 -0.15 0.00 -2.23 0.00 0.00 60.65 58.02 2pyn s ILE 84 Cb -0.34 -1.99 0.00 0.00 -1.58 0.00 0.00 42.46 38.55 2pyn s ILE 84 CO 0.30 0.53 0.34 -0.63 -1.23 0.00 0.00 174.94 174.25 2pyn s ILE 85 N 0.97 5.19 0.51 2.92 -1.09 0.45 -1.51 121.20 128.63 2pyn s ILE 85 Ca -0.03 -0.24 0.07 0.00 -2.23 0.00 0.00 60.65 58.22 2pyn s ILE 85 Cb -0.15 -3.87 0.09 0.00 -1.58 0.00 0.00 42.46 36.95 2pyn s ILE 85 CO -0.04 -0.19 0.70 0.61 -1.23 0.00 0.00 174.94 174.79 2pyn n GLY 86 N 5.06 1.81 0.26 6.18 0.00 -1.19 -0.85 105.19 116.46 2pyn n GLY 86 Ca -0.10 -2.19 0.09 0.00 0.00 0.00 0.00 46.02 43.83 2pyn n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2pyn h ARG 87 N 0.00 0.00 -0.59 1.61 3.08 -0.94 -1.36 114.38 116.19 2pyn h ARG 87 Ca -0.23 0.00 0.12 0.00 0.07 0.00 0.00 59.98 59.94 2pyn h ARG 87 Cb 1.05 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 31.07 2pyn h ARG 87 CO 0.32 0.04 0.40 -2.95 -1.07 0.00 0.00 179.97 176.71 2pyn h ASN 88 N 0.00 0.24 0.00 7.04 -1.07 -1.79 -2.18 115.58 117.82 2pyn h ASN 88 Ca -0.00 0.01 -0.36 0.00 0.07 0.00 0.00 56.30 56.02 2pyn h ASN 88 Cb 0.07 -0.04 -0.07 0.00 -2.07 0.00 0.00 38.32 36.22 2pyn h ASN 88 CO 0.00 0.13 -2.35 0.18 0.07 0.00 0.00 177.43 175.46 2pyn n LEU 89 N -4.45 0.02 -0.21 6.14 4.77 -0.73 -4.43 117.00 118.12 2pyn n LEU 89 Ca 0.10 -0.00 0.02 0.00 -0.03 0.00 0.00 56.01 56.10 2pyn n LEU 89 Cb 0.47 0.48 0.27 0.00 -2.33 0.00 0.00 43.42 42.31 2pyn n LEU 89 CO 0.35 0.49 1.23 -0.07 -1.33 0.00 0.00 177.39 178.06 2pyn h LEU 90 N 0.00 0.82 -1.49 2.23 3.38 -0.98 -1.24 115.31 118.03 2pyn h LEU 90 Ca -0.54 -0.02 -0.05 0.00 0.09 0.00 0.00 57.88 57.37 2pyn h LEU 90 Cb 2.22 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 42.76 2pyn h LEU 90 CO 0.03 0.58 -0.20 0.71 0.09 0.00 0.00 178.44 179.64 2pyn h THR 91 N 0.96 1.17 0.00 0.22 1.35 -1.62 -1.85 112.91 113.14 2pyn h THR 91 Ca 0.28 -0.80 -0.04 0.00 -0.55 0.00 0.00 66.41 65.31 2pyn h THR 91 Cb -0.03 1.36 -0.01 0.00 -1.73 0.00 0.00 68.15 67.74 2pyn h THR 91 CO -0.07 0.23 -0.19 1.56 -0.25 0.00 0.00 175.52 176.80 2pyn h GLN 92 N 0.07 0.00 -0.68 4.72 1.08 -1.44 -2.06 115.11 116.81 2pyn h GLN 92 Ca 0.01 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.21 2pyn h GLN 92 Cb 0.40 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.83 2pyn h GLN 92 CO 0.03 0.19 0.00 0.44 -0.95 0.00 0.00 178.83 178.54 2pyn n ILE 93 N -3.26 1.13 -2.72 2.54 -5.35 -1.05 -4.95 119.36 105.69 2pyn n ILE 93 Ca 0.01 -0.97 -0.20 0.00 -0.27 0.00 0.00 62.75 61.33 2pyn n ILE 93 Cb 0.47 0.36 0.02 0.00 -1.74 0.00 0.00 39.64 38.75 2pyn n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2pyn n GLY 94 N 1.46 -0.40 3.72 3.28 0.00 -0.77 -4.95 105.19 107.52 2pyn n GLY 94 Ca 0.23 -0.01 -0.42 0.00 0.00 0.00 0.00 46.02 45.82 2pyn n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pyn s THR 96 N 0.76 1.52 -0.05 0.00 -4.23 -1.26 -4.75 115.64 107.63 2pyn s THR 96 Ca 0.55 -1.70 -0.16 0.00 -1.18 0.00 0.00 61.69 59.20 2pyn s THR 96 Cb -0.28 -1.58 -0.05 0.00 1.34 0.00 0.00 72.50 71.93 2pyn s THR 96 CO 0.30 -0.31 0.43 -0.76 -0.54 0.00 0.00 174.62 173.75 2pyn s LEU 97 N -2.35 4.39 -0.01 4.79 1.43 -1.26 -5.09 118.68 120.58 2pyn s LEU 97 Ca 0.09 0.89 0.01 0.00 -1.03 0.00 0.00 54.13 54.10 2pyn s LEU 97 Cb -0.07 -2.62 0.00 0.00 0.03 0.00 0.00 46.19 43.54 2pyn s LEU 97 CO 0.04 0.19 -0.04 0.20 0.23 0.00 0.00 176.35 176.97 2pyn s ASN 98 N -0.38 0.60 0.00 2.29 -0.87 -1.26 -5.29 114.94 110.03 2pyn s ASN 98 Ca 0.24 -0.08 0.00 0.00 -1.57 0.00 0.00 52.86 51.45 2pyn s ASN 98 Cb -0.16 -0.14 0.00 0.00 -0.02 0.00 0.00 41.25 40.93 2pyn s ASN 98 CO 0.12 0.02 0.00 2.22 -2.57 0.00 0.00 177.10 176.89