#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 3.25 -0.16 0.54 0.74 -1.26 -5.10 119.66 117.67 2pyn s GLN 2 Ca 0.00 -0.45 0.00 0.00 0.05 0.00 0.00 55.36 54.97 2pyn s GLN 2 Cb 0.00 -2.85 0.03 0.00 1.10 0.00 0.00 33.01 31.29 2pyn s GLN 2 CO 0.00 0.53 -0.12 0.42 -0.55 0.00 0.00 175.29 175.57 2pyn s ILE 3 N -0.40 1.53 0.90 -2.34 1.01 -1.26 -5.14 121.20 115.50 2pyn s ILE 3 Ca 0.07 -0.72 -0.14 0.00 0.00 0.00 0.00 60.65 59.87 2pyn s ILE 3 Cb -0.12 -1.51 0.16 0.00 0.01 0.00 0.00 42.46 41.01 2pyn s ILE 3 CO 0.02 0.35 1.26 0.42 0.00 0.00 0.00 174.94 176.99 2pyn s THR 4 N 1.48 2.02 -0.13 2.92 -4.23 -1.26 -5.03 115.64 111.41 2pyn s THR 4 Ca 0.03 -0.05 0.17 0.00 -1.18 0.00 0.00 61.69 60.67 2pyn s THR 4 Cb -0.14 -2.97 0.29 0.00 1.34 0.00 0.00 72.50 71.02 2pyn s THR 4 CO -0.10 0.00 1.15 0.18 -0.54 0.00 0.00 174.62 175.32 2pyn n LEU 5 N -3.58 2.28 0.24 4.79 4.77 -1.26 -4.59 117.00 119.65 2pyn n LEU 5 Ca 0.13 -3.09 0.12 0.00 -0.03 0.00 0.00 56.01 53.14 2pyn n LEU 5 Cb 0.60 -0.42 0.60 0.00 -2.33 0.00 0.00 43.42 41.87 2pyn n LEU 5 CO 0.48 0.77 0.89 -0.50 -1.33 0.00 0.00 177.39 177.71 2pyn h TRP 6 N 0.13 0.00 -2.68 -1.77 4.06 -2.07 -3.43 115.95 110.19 2pyn h TRP 6 Ca -0.00 0.00 -0.49 0.00 2.06 0.00 0.00 58.89 60.46 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 0.10 0.17 -0.70 -0.65 -3.56 0.00 0.00 178.44 173.80 2pyn s GLN 7 N -3.92 1.50 0.27 0.49 -1.52 -1.26 -5.11 119.66 110.11 2pyn s GLN 7 Ca -0.01 -1.73 -0.31 0.00 -1.95 0.00 0.00 55.36 51.36 2pyn s GLN 7 Cb 0.12 -1.19 -0.12 0.00 -0.22 0.00 0.00 33.01 31.60 2pyn s GLN 7 CO 0.61 0.10 1.55 0.54 -0.25 0.00 0.00 175.29 177.83 2pyn n ARG 8 N -0.53 2.50 -2.27 2.91 1.74 -1.26 -4.87 116.66 114.88 2pyn n ARG 8 Ca -0.06 0.89 -0.41 0.00 -0.77 0.00 0.00 57.85 57.50 2pyn n ARG 8 Cb 0.62 -2.64 -0.01 0.00 -1.02 0.00 0.00 32.46 29.41 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 2.25 2.86 -3.41 5.56 -0.04 -1.26 -4.96 135.00 136.01 2pyn n PRO 9 Ca 0.10 -2.97 -0.38 0.00 -0.04 0.00 0.00 63.50 60.21 2pyn n PRO 9 Cb 0.35 -3.46 -0.06 0.00 -0.04 0.00 0.00 33.50 30.29 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 4.45 4.47 0.08 1.53 1.43 -1.26 -0.91 118.68 128.46 2pyn s LEU 10 Ca 0.54 1.04 0.01 0.00 -1.03 0.00 0.00 54.13 54.69 2pyn s LEU 10 Cb 0.06 -2.70 -0.04 0.00 0.03 0.00 0.00 46.19 43.54 2pyn s LEU 10 CO 0.05 0.27 -0.05 0.68 0.23 0.00 0.00 176.35 177.53 2pyn s VAL 11 N -0.87 0.49 0.01 -1.59 -7.23 0.10 -4.95 120.40 106.36 2pyn s VAL 11 Ca 0.26 -1.84 -0.20 0.00 -1.81 0.00 0.00 61.98 58.39 2pyn s VAL 11 Cb -0.17 -1.55 -0.06 0.00 0.56 0.00 0.00 36.38 35.16 2pyn s VAL 11 CO 0.15 -0.90 0.60 -0.89 -0.31 0.00 0.00 175.10 173.75 2pyn s THR 12 N -3.61 4.88 0.21 5.32 2.01 -1.26 -0.76 115.64 122.42 2pyn s THR 12 Ca 0.09 1.25 0.10 0.00 0.31 0.00 0.00 61.69 63.43 2pyn s THR 12 Cb 0.05 -3.93 -0.05 0.00 0.01 0.00 0.00 72.50 68.59 2pyn s THR 12 CO -0.07 0.44 -0.19 0.27 -0.69 0.00 0.00 174.62 174.39 2pyn s ILE 13 N -0.33 2.03 -0.13 1.82 -4.36 0.58 -3.34 121.20 117.48 2pyn s ILE 13 Ca 0.31 -2.12 0.01 0.00 -0.26 0.00 0.00 60.65 58.59 2pyn s ILE 13 Cb -0.18 -2.04 0.02 0.00 1.25 0.00 0.00 42.46 41.50 2pyn s ILE 13 CO 0.18 -0.38 -0.16 -0.75 0.24 0.00 0.00 174.94 174.07 2pyn s LYS 14 N -3.15 2.33 -0.11 0.37 2.20 -0.38 -1.29 119.74 119.70 2pyn s LYS 14 Ca 0.21 -0.59 -0.07 0.00 -0.36 0.00 0.00 55.97 55.17 2pyn s LYS 14 Cb -0.05 -2.02 0.04 0.00 -1.51 0.00 0.00 37.83 34.30 2pyn s LYS 14 CO 0.09 -0.12 0.28 -1.50 -0.36 0.00 0.00 175.35 173.74 2pyn s ILE 15 N 1.15 -0.03 -1.46 5.43 2.07 -0.34 -0.85 121.20 127.17 2pyn s ILE 15 Ca -0.03 0.10 -0.04 0.00 -1.41 0.00 0.00 60.65 59.27 2pyn s ILE 15 Cb -0.14 -0.42 0.02 0.00 0.13 0.00 0.00 42.46 42.05 2pyn s ILE 15 CO -0.05 0.04 0.39 0.61 -1.91 0.00 0.00 174.94 174.02 2pyn n GLY 16 N 3.90 -0.51 2.63 1.50 0.00 -1.26 -1.37 105.19 110.07 2pyn n GLY 16 Ca -0.22 0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.88 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 0.70 3.51 -0.02 0.00 -1.26 -5.02 105.19 101.85 2pyn n GLY 17 Ca -0.12 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.14 2.15 -0.17 1.61 -0.21 -0.47 -5.12 119.66 117.31 2pyn s GLN 18 Ca 0.00 -0.96 -0.11 0.00 0.02 0.00 0.00 55.36 54.31 2pyn s GLN 18 Cb 0.00 -2.27 -0.05 0.00 1.00 0.00 0.00 33.01 31.70 2pyn s GLN 18 CO 0.00 0.54 0.18 -0.51 -2.12 0.00 0.00 175.29 173.38 2pyn s LEU 19 N -1.67 4.26 0.06 2.90 1.43 -1.26 -1.20 118.68 123.20 2pyn s LEU 19 Ca 0.17 0.37 -0.02 0.00 -1.03 0.00 0.00 54.13 53.63 2pyn s LEU 19 Cb -0.11 -2.18 -0.04 0.00 0.03 0.00 0.00 46.19 43.90 2pyn s LEU 19 CO 0.08 0.21 -0.01 -0.54 0.23 0.00 0.00 176.35 176.31 2pyn s LYS 20 N 0.08 0.64 -0.06 1.70 1.02 -0.41 -5.00 119.74 117.71 2pyn s LYS 20 Ca 0.12 -1.21 -0.04 0.00 0.02 0.00 0.00 55.97 54.86 2pyn s LYS 20 Cb -0.12 0.22 -0.04 0.00 -0.52 0.00 0.00 37.83 37.37 2pyn s LYS 20 CO 0.01 -0.13 0.16 -1.21 -0.92 0.00 0.00 175.35 173.27 2pyn s GLU 21 N -3.92 3.43 0.05 1.68 2.02 -1.26 -0.31 118.70 120.39 2pyn s GLU 21 Ca 0.07 -0.24 -0.07 0.00 0.02 0.00 0.00 54.97 54.76 2pyn s GLU 21 Cb 0.08 -3.13 -0.01 0.00 0.10 0.00 0.00 34.13 31.17 2pyn s GLU 21 CO -0.10 0.72 0.13 0.00 0.02 0.00 0.00 175.26 176.03 2pyn s ALA 22 N -1.20 -0.13 -0.20 5.21 0.00 0.06 -4.45 121.76 121.06 2pyn s ALA 22 Ca 0.22 -0.53 -0.12 0.00 0.00 0.00 0.00 51.96 51.53 2pyn s ALA 22 Cb -0.12 0.29 -0.05 0.00 0.00 0.00 0.00 23.12 23.24 2pyn s ALA 22 CO 0.12 -0.36 0.22 -1.17 0.00 0.00 0.00 175.76 174.58 2pyn s LEU 23 N -2.26 4.18 -0.27 0.00 2.96 0.30 -0.72 118.68 122.86 2pyn s LEU 23 Ca -0.03 0.31 -0.29 0.00 -0.22 0.00 0.00 54.13 53.90 2pyn s LEU 23 Cb 0.00 -2.23 -0.01 0.00 0.50 0.00 0.00 46.19 44.45 2pyn s LEU 23 CO -0.06 0.08 1.36 -0.76 -1.32 0.00 0.00 176.35 175.65 2pyn s LEU 24 N 0.77 3.91 -0.38 -0.68 1.43 -0.09 -0.41 118.68 123.22 2pyn s LEU 24 Ca 0.12 1.32 0.02 0.00 -1.03 0.00 0.00 54.13 54.55 2pyn s LEU 24 Cb -0.13 -3.54 0.12 0.00 0.03 0.00 0.00 46.19 42.67 2pyn s LEU 24 CO 0.03 -1.09 0.16 -0.62 0.23 0.00 0.00 176.35 175.06 2pyn s ASP 25 N 2.99 4.04 0.54 2.29 -1.08 -0.14 -4.78 116.67 120.53 2pyn s ASP 25 Ca 0.59 -2.23 0.34 0.00 -0.52 0.00 0.00 52.55 50.73 2pyn s ASP 25 Cb -0.19 -1.13 1.47 0.00 -1.46 0.00 0.00 42.92 41.61 2pyn s ASP 25 CO 0.24 -0.34 2.01 0.71 0.52 0.00 0.00 175.17 178.31 2pyn h THR 26 N 5.95 0.00 -0.00 1.71 1.35 -1.93 -2.43 112.91 117.56 2pyn h THR 26 Ca -0.07 -0.42 0.00 0.00 -0.55 0.00 0.00 66.41 65.38 2pyn h THR 26 Cb 0.97 1.39 0.00 0.00 -1.73 0.00 0.00 68.15 68.78 2pyn h THR 26 CO 0.50 0.00 -0.07 0.61 -0.25 0.00 0.00 175.52 176.31 2pyn n GLY 27 N -0.12 -1.22 3.60 5.82 0.00 -1.26 -4.81 105.19 107.19 2pyn n GLY 27 Ca 0.00 -0.19 -0.35 0.00 0.00 0.00 0.00 46.02 45.48 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 -2.65 3.38 0.29 4.61 0.00 -0.91 -4.98 121.76 121.50 2pyn s ALA 28 Ca 0.25 -0.86 0.07 0.00 0.00 0.00 0.00 51.96 51.42 2pyn s ALA 28 Cb 0.20 -2.02 0.45 0.00 0.00 0.00 0.00 23.12 21.74 2pyn s ALA 28 CO 0.49 -0.03 1.69 -0.44 0.00 0.00 0.00 175.76 177.47 2pyn h ASP 29 N 7.17 0.21 -2.20 0.00 3.32 -1.87 0.45 116.42 123.51 2pyn h ASP 29 Ca -0.37 -0.09 -0.58 0.00 0.02 0.00 0.00 57.03 56.01 2pyn h ASP 29 Cb 1.17 -0.06 -0.13 0.00 0.22 0.00 0.00 39.33 40.53 2pyn h ASP 29 CO 0.66 0.64 -0.63 0.20 -1.72 0.00 0.00 179.24 178.39 2pyn s ASN 30 N -6.88 3.40 -0.22 6.45 0.01 -1.26 -2.88 114.94 113.56 2pyn s ASN 30 Ca -0.04 -1.31 -0.08 0.00 -0.71 0.00 0.00 52.86 50.72 2pyn s ASN 30 Cb 0.13 -0.30 -0.04 0.00 0.41 0.00 0.00 41.25 41.46 2pyn s ASN 30 CO 0.77 -0.41 0.08 -0.89 -1.51 0.00 0.00 177.10 175.14 2pyn s THR 31 N -2.84 4.72 -0.12 1.60 2.01 -1.26 -3.13 115.64 116.61 2pyn s THR 31 Ca 0.34 -0.05 -0.00 0.00 0.31 0.00 0.00 61.69 62.29 2pyn s THR 31 Cb 0.07 -3.17 0.03 0.00 0.01 0.00 0.00 72.50 69.44 2pyn s THR 31 CO 0.16 0.39 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.72 2pyn s VAL 32 N 0.94 1.07 0.10 3.82 1.01 -0.45 -0.42 120.40 126.46 2pyn s VAL 32 Ca 0.04 -0.33 0.07 0.00 0.00 0.00 0.00 61.98 61.77 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 0.03 0.36 -0.10 -0.76 0.00 0.00 0.00 175.10 174.63 2pyn s LEU 33 N 1.69 3.02 0.92 3.92 1.02 0.12 -0.45 118.68 128.92 2pyn s LEU 33 Ca 0.05 -0.38 -0.10 0.00 0.02 0.00 0.00 54.13 53.72 2pyn s LEU 33 Cb -0.13 -1.81 0.15 0.00 0.02 0.00 0.00 46.19 44.42 2pyn s LEU 33 CO -0.08 0.19 1.14 -1.61 0.02 0.00 0.00 176.35 176.01 2pyn s GLU 34 N -2.13 0.94 -0.12 1.70 2.02 -1.26 -1.47 118.70 118.39 2pyn s GLU 34 Ca 0.21 1.53 -0.39 0.00 0.02 0.00 0.00 54.97 56.34 2pyn s GLU 34 Cb -0.11 -1.72 -0.16 0.00 0.10 0.00 0.00 34.13 32.23 2pyn s GLU 34 CO 0.13 -2.68 1.53 -1.91 0.02 0.00 0.00 175.26 172.35 2pyn n GLU 35 N -4.27 1.05 -3.67 1.61 4.07 -1.21 -4.56 120.64 113.66 2pyn n GLU 35 Ca 0.12 0.38 -0.10 0.00 -0.06 0.00 0.00 57.16 57.50 2pyn n GLU 35 Cb 0.52 -2.03 -0.04 0.00 -0.06 0.00 0.00 31.44 29.83 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 2.04 1.22 -0.29 5.31 0.23 -1.26 -5.04 119.30 121.50 2pyn s MET 36 Ca 0.92 -0.77 -0.18 0.00 -1.03 0.00 0.00 55.69 54.63 2pyn s MET 36 Cb -1.05 0.50 -0.02 0.00 -1.53 0.00 0.00 34.83 32.73 2pyn s MET 36 CO 0.58 -0.50 0.54 -1.54 -2.03 0.00 0.00 175.02 172.06 2pyn s SER 37 N -2.83 6.41 -0.09 -1.18 1.04 -1.26 -5.04 113.70 110.75 2pyn s SER 37 Ca 0.06 0.35 0.03 0.00 0.48 0.00 0.00 55.95 56.87 2pyn s SER 37 Cb 0.00 -2.29 -0.02 0.00 0.10 0.00 0.00 66.02 63.82 2pyn s SER 37 CO -0.08 -0.38 -0.17 -0.76 0.98 0.00 0.00 173.24 172.84 2pyn s LEU 38 N 2.40 2.53 0.66 2.42 1.43 -1.26 -4.97 118.68 121.88 2pyn s LEU 38 Ca 0.21 -0.35 -0.14 0.00 -1.03 0.00 0.00 54.13 52.83 2pyn s LEU 38 Cb -0.15 -1.53 -0.00 0.00 0.03 0.00 0.00 46.19 44.54 2pyn s LEU 38 CO 0.11 0.24 1.08 -2.16 0.23 0.00 0.00 176.35 175.85 2pyn s PRO 39 N -0.08 2.93 0.00 1.29 0.04 -1.26 -4.95 135.00 132.97 2pyn s PRO 39 Ca -0.03 1.23 0.00 0.00 0.04 0.00 0.00 61.00 62.24 2pyn s PRO 39 Cb -0.14 -1.98 0.00 0.00 0.04 0.00 0.00 34.50 32.42 2pyn s PRO 39 CO 0.04 -1.13 0.00 0.41 0.04 0.00 0.00 177.00 176.36 2pyn n GLY 40 N -0.98 -1.77 3.82 0.56 0.00 -1.26 -5.01 105.19 100.55 2pyn n GLY 40 Ca 0.09 -2.09 -0.33 0.00 0.00 0.00 0.00 46.02 43.70 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 -1.89 3.05 0.13 4.61 0.00 -1.26 -5.08 121.76 121.31 2pyn s ALA 41 Ca 0.00 0.37 -0.07 0.00 0.00 0.00 0.00 51.96 52.26 2pyn s ALA 41 Cb 0.00 -3.14 -0.01 0.00 0.00 0.00 0.00 23.12 19.97 2pyn s ALA 41 CO 0.00 0.09 0.20 1.67 0.00 0.00 0.00 175.76 177.72 2pyn s TRP 42 N -2.23 0.42 0.00 0.00 1.48 -1.26 -4.55 118.94 112.80 2pyn s TRP 42 Ca 0.61 -0.81 0.03 0.00 -1.06 0.00 0.00 56.10 54.87 2pyn s TRP 42 Cb -0.09 -0.15 -0.01 0.00 -1.16 0.00 0.00 33.47 32.06 2pyn s TRP 42 CO 0.15 -0.62 -0.10 0.15 -4.06 0.00 0.00 176.95 172.47 2pyn s LYS 43 N -3.95 0.79 0.38 3.25 1.02 -0.54 -4.90 119.74 115.80 2pyn s LYS 43 Ca 0.14 -0.45 -0.26 0.00 0.02 0.00 0.00 55.97 55.42 2pyn s LYS 43 Cb 0.05 -0.76 -0.09 0.00 -0.52 0.00 0.00 37.83 36.51 2pyn s LYS 43 CO -0.03 0.20 1.25 -1.25 -0.92 0.00 0.00 175.35 174.59 2pyn s PRO 44 N -0.49 4.11 -0.01 -1.68 0.04 -1.26 -0.13 135.00 135.57 2pyn s PRO 44 Ca 0.02 2.04 -0.14 0.00 0.04 0.00 0.00 61.00 62.96 2pyn s PRO 44 Cb -0.05 -2.82 0.02 0.00 0.04 0.00 0.00 34.50 31.70 2pyn s PRO 44 CO -0.00 -0.34 0.30 0.21 0.04 0.00 0.00 177.00 177.21 2pyn s LYS 45 N -2.13 0.67 -0.06 4.56 2.20 -0.78 -4.86 119.74 119.34 2pyn s LYS 45 Ca 0.55 -0.23 0.03 0.00 -0.36 0.00 0.00 55.97 55.95 2pyn s LYS 45 Cb -0.36 0.30 -0.02 0.00 -1.51 0.00 0.00 37.83 36.24 2pyn s LYS 45 CO 0.46 -0.19 -0.13 -1.64 -0.36 0.00 0.00 175.35 173.49 2pyn s MET 46 N -1.44 2.68 -0.03 4.03 -1.94 -1.26 -0.39 119.30 120.95 2pyn s MET 46 Ca -0.13 -0.67 0.04 0.00 -1.71 0.00 0.00 55.69 53.22 2pyn s MET 46 Cb -0.05 -2.45 -0.01 0.00 2.01 0.00 0.00 34.83 34.33 2pyn s MET 46 CO 0.03 0.57 -0.16 0.96 -0.01 0.00 0.00 175.02 176.41 2pyn s ILE 47 N -0.57 1.30 -0.17 2.53 -4.36 -0.59 -4.97 121.20 114.36 2pyn s ILE 47 Ca 0.08 -0.66 -0.09 0.00 -0.26 0.00 0.00 60.65 59.72 2pyn s ILE 47 Cb -0.11 -1.11 -0.05 0.00 1.25 0.00 0.00 42.46 42.44 2pyn s ILE 47 CO 0.01 0.37 0.13 -0.83 0.24 0.00 0.00 174.94 174.87 2pyn s GLY 48 N -0.07 2.07 0.00 6.27 0.00 -1.26 -1.39 107.32 112.94 2pyn s GLY 48 Ca -0.01 -0.68 0.00 0.00 0.00 0.00 0.00 44.72 44.04 2pyn s GLY 48 CO 0.01 -0.06 0.00 0.61 0.00 0.00 0.00 173.10 173.66 2pyn n GLY 49 N 2.94 5.53 3.74 0.20 0.00 0.10 -4.99 105.19 112.72 2pyn n GLY 49 Ca -0.18 -2.11 -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 0.23 3.27 0.00 -0.61 2.07 -1.26 -3.30 121.20 121.60 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 0.17 0.00 0.61 -1.91 0.00 0.00 174.94 173.81 2pyn n GLY 51 N 2.20 3.32 0.00 1.50 0.00 -1.26 -4.95 105.19 105.99 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 -1.87 0.15 3.45 -0.02 0.00 -1.21 -5.13 105.19 100.55 2pyn n GLY 52 Ca 0.00 -1.30 -0.29 0.00 0.00 0.00 0.00 46.02 44.43 2pyn n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2pyn s PHE 53 N -3.60 2.44 0.10 1.61 0.08 -1.26 0.02 117.98 117.37 2pyn s PHE 53 Ca 0.00 -0.31 0.07 0.00 0.12 0.00 0.00 56.93 56.81 2pyn s PHE 53 Cb 0.00 -1.30 -0.03 0.00 -0.57 0.00 0.00 43.02 41.12 2pyn s PHE 53 CO 0.00 0.37 -0.18 0.96 -0.10 0.00 0.00 175.22 176.28 2pyn s ILE 54 N -1.13 1.46 0.03 0.64 -4.36 -0.49 -4.97 121.20 112.39 2pyn s ILE 54 Ca 0.16 -1.50 -0.22 0.00 -0.26 0.00 0.00 60.65 58.84 2pyn s ILE 54 Cb -0.10 -1.40 -0.06 0.00 1.25 0.00 0.00 42.46 42.15 2pyn s ILE 54 CO 0.08 -0.18 0.64 -0.54 0.24 0.00 0.00 174.94 175.19 2pyn s LYS 55 N -1.99 4.36 0.18 0.37 1.02 -1.26 -1.55 119.74 120.87 2pyn s LYS 55 Ca 0.04 0.83 0.03 0.00 0.02 0.00 0.00 55.97 56.89 2pyn s LYS 55 Cb -0.09 -3.33 -0.05 0.00 -0.52 0.00 0.00 37.83 33.84 2pyn s LYS 55 CO 0.04 0.39 -0.01 0.14 -0.92 0.00 0.00 175.35 174.98 2pyn s VAL 56 N -0.31 0.82 -0.19 3.17 -7.23 0.48 -4.40 120.40 112.74 2pyn s VAL 56 Ca 0.33 -2.00 -0.07 0.00 -1.81 0.00 0.00 61.98 58.43 2pyn s VAL 56 Cb -0.19 -2.12 -0.04 0.00 0.56 0.00 0.00 36.38 34.59 2pyn s VAL 56 CO 0.19 -0.49 0.06 -0.13 -0.31 0.00 0.00 175.10 174.42 2pyn s ARG 57 N -3.88 3.88 -0.30 4.82 0.52 0.25 -1.86 118.95 122.39 2pyn s ARG 57 Ca 0.24 -0.39 -0.13 0.00 -0.52 0.00 0.00 55.73 54.93 2pyn s ARG 57 Cb 0.05 -3.21 -0.04 0.00 0.52 0.00 0.00 34.95 32.28 2pyn s ARG 57 CO 0.04 0.17 0.28 -1.14 0.02 0.00 0.00 175.30 174.68 2pyn s GLN 58 N 0.63 3.84 -0.17 3.54 0.74 0.81 -0.82 119.66 128.22 2pyn s GLN 58 Ca 0.03 -0.28 -0.03 0.00 0.05 0.00 0.00 55.36 55.13 2pyn s GLN 58 Cb -0.13 -3.70 -0.02 0.00 1.10 0.00 0.00 33.01 30.25 2pyn s GLN 58 CO 0.02 -0.31 -0.06 0.71 -0.55 0.00 0.00 175.29 175.10 2pyn s TYR 59 N 1.89 2.95 0.15 1.67 2.02 -0.30 -1.46 117.35 124.28 2pyn s TYR 59 Ca 0.10 -0.55 0.03 0.00 -0.37 0.00 0.00 57.07 56.28 2pyn s TYR 59 Cb -0.16 -1.98 -0.03 0.00 -0.40 0.00 0.00 41.96 39.39 2pyn s TYR 59 CO 0.11 -0.22 0.28 -0.51 -1.57 0.00 0.00 175.55 173.64 2pyn s ASP 60 N 0.69 6.32 -1.23 2.29 1.01 -1.26 -0.99 116.67 123.49 2pyn s ASP 60 Ca -0.03 0.16 -0.00 0.00 0.71 0.00 0.00 52.55 53.38 2pyn s ASP 60 Cb -0.15 -1.90 0.00 0.00 1.01 0.00 0.00 42.92 41.89 2pyn s ASP 60 CO 0.02 0.05 0.94 0.00 0.21 0.00 0.00 175.17 176.38 2pyn n GLN 61 N -0.59 -6.27 -3.74 8.23 6.02 -1.09 -4.93 117.38 115.01 2pyn n GLN 61 Ca -0.07 0.79 -0.35 0.00 -0.01 0.00 0.00 57.00 57.36 2pyn n GLN 61 Cb 0.54 -5.71 -0.08 0.00 1.02 0.00 0.00 30.24 26.01 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 -3.43 5.37 0.00 5.09 -1.09 -0.09 -4.79 121.20 122.25 2pyn s ILE 62 Ca 0.02 0.18 -0.30 0.00 -2.23 0.00 0.00 60.65 58.32 2pyn s ILE 62 Cb -0.01 -3.45 -0.03 0.00 -1.58 0.00 0.00 42.46 37.38 2pyn s ILE 62 CO 0.75 0.43 1.01 -0.22 -1.23 0.00 0.00 174.94 175.67 2pyn s LEU 63 N 0.45 4.37 -0.03 2.97 2.96 -1.26 -1.58 118.68 126.56 2pyn s LEU 63 Ca 0.08 1.69 0.02 0.00 -0.22 0.00 0.00 54.13 55.70 2pyn s LEU 63 Cb -0.11 -3.57 0.01 0.00 0.50 0.00 0.00 46.19 43.02 2pyn s LEU 63 CO -0.01 -0.29 -0.06 -0.51 -1.32 0.00 0.00 176.35 174.16 2pyn s ILE 64 N 1.06 0.59 -0.33 6.68 2.07 0.45 -4.41 121.20 127.30 2pyn s ILE 64 Ca 0.53 -0.23 -0.13 0.00 -1.41 0.00 0.00 60.65 59.41 2pyn s ILE 64 Cb -0.22 -0.56 -0.02 0.00 0.13 0.00 0.00 42.46 41.79 2pyn s ILE 64 CO 0.28 0.21 0.26 -1.61 -1.91 0.00 0.00 174.94 172.17 2pyn s GLU 65 N 0.42 3.62 -0.21 3.50 2.02 -0.03 -0.80 118.70 127.23 2pyn s GLU 65 Ca -0.06 -0.50 0.02 0.00 0.02 0.00 0.00 54.97 54.45 2pyn s GLU 65 Cb -0.10 -3.77 0.04 0.00 0.10 0.00 0.00 34.13 30.40 2pyn s GLU 65 CO 0.00 -0.40 -0.15 0.42 0.02 0.00 0.00 175.26 175.15 2pyn s ILE 66 N 1.81 2.02 -1.45 -1.63 1.01 0.17 -1.24 121.20 121.89 2pyn s ILE 66 Ca 0.08 -1.19 -0.08 0.00 0.00 0.00 0.00 60.65 59.45 2pyn s ILE 66 Cb -0.17 -1.98 0.01 0.00 0.01 0.00 0.00 42.46 40.33 2pyn s ILE 66 CO 0.11 0.28 0.23 0.00 0.00 0.00 0.00 174.94 175.55 2pyn n GLY 68 N -2.37 2.30 3.68 0.00 0.00 -1.26 -4.97 105.19 102.56 2pyn n GLY 68 Ca -0.27 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.32 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 -1.71 3.19 -0.04 1.61 4.02 -0.31 -5.03 115.29 117.01 2pyn s HIS 69 Ca 0.00 1.27 -0.25 0.00 1.02 0.00 0.00 55.06 57.10 2pyn s HIS 69 Cb 0.00 -3.38 -0.04 0.00 -1.02 0.00 0.00 32.58 28.14 2pyn s HIS 69 CO 0.00 -1.10 0.76 0.15 1.02 0.00 0.00 174.74 175.57 2pyn s LYS 70 N 2.60 4.47 0.06 1.40 1.02 -1.26 -0.65 119.74 127.37 2pyn s LYS 70 Ca 0.53 1.00 0.02 0.00 0.02 0.00 0.00 55.97 57.54 2pyn s LYS 70 Cb -0.22 -3.44 -0.03 0.00 -0.52 0.00 0.00 37.83 33.62 2pyn s LYS 70 CO 0.18 0.06 -0.08 0.14 -0.92 0.00 0.00 175.35 174.73 2pyn s VAL 71 N 0.76 0.62 -0.07 3.17 -7.23 0.02 -5.00 120.40 112.69 2pyn s VAL 71 Ca 0.40 -1.38 0.03 0.00 -1.81 0.00 0.00 61.98 59.23 2pyn s VAL 71 Cb -0.19 -0.99 0.00 0.00 0.56 0.00 0.00 36.38 35.77 2pyn s VAL 71 CO 0.20 -0.54 -0.17 -0.63 -0.31 0.00 0.00 175.10 173.65 2pyn s ILE 72 N -2.12 1.52 0.06 -0.62 1.01 -1.26 -0.41 121.20 119.39 2pyn s ILE 72 Ca -0.02 -0.72 -0.09 0.00 0.00 0.00 0.00 60.65 59.81 2pyn s ILE 72 Cb -0.05 -1.34 0.03 0.00 0.01 0.00 0.00 42.46 41.11 2pyn s ILE 72 CO -0.01 0.44 0.44 0.61 0.00 0.00 0.00 174.94 176.42 2pyn n GLY 73 N 3.53 0.93 3.73 6.18 0.00 -0.61 -4.86 105.19 114.08 2pyn n GLY 73 Ca -0.20 -1.00 -0.40 0.00 0.00 0.00 0.00 46.02 44.41 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 -2.32 4.80 -0.04 2.61 2.01 -1.26 -0.91 115.64 120.53 2pyn s THR 74 Ca 0.10 1.72 0.05 0.00 0.31 0.00 0.00 61.69 63.87 2pyn s THR 74 Cb -0.01 -4.16 -0.01 0.00 0.01 0.00 0.00 72.50 68.33 2pyn s THR 74 CO 0.02 0.30 -0.19 0.68 -0.69 0.00 0.00 174.62 174.73 2pyn s VAL 75 N 0.34 1.56 -0.15 3.82 -7.23 -0.17 -4.45 120.40 114.12 2pyn s VAL 75 Ca 0.42 -0.81 -0.07 0.00 -1.81 0.00 0.00 61.98 59.71 2pyn s VAL 75 Cb -0.20 -1.32 -0.04 0.00 0.56 0.00 0.00 36.38 35.38 2pyn s VAL 75 CO 0.24 0.44 0.10 -0.76 -0.31 0.00 0.00 175.10 174.81 2pyn s LEU 76 N -0.16 4.10 -0.12 1.32 1.02 0.44 -1.15 118.68 124.12 2pyn s LEU 76 Ca 0.00 0.28 0.03 0.00 0.02 0.00 0.00 54.13 54.46 2pyn s LEU 76 Cb -0.10 -2.01 0.00 0.00 0.02 0.00 0.00 46.19 44.10 2pyn s LEU 76 CO 0.01 0.30 -0.22 -0.69 0.02 0.00 0.00 176.35 175.77 2pyn s VAL 77 N -0.39 2.12 -0.36 -1.59 1.01 -0.01 0.11 120.40 121.30 2pyn s VAL 77 Ca 0.10 -0.98 0.00 0.00 0.00 0.00 0.00 61.98 61.11 2pyn s VAL 77 Cb -0.12 -1.83 0.00 0.00 0.00 0.00 0.00 36.38 34.43 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 3.83 -1.10 2.60 4.51 0.00 -0.54 -0.58 105.19 113.91 2pyn n GLY 78 Ca -0.19 -0.79 -0.40 0.00 0.00 0.00 0.00 46.02 44.64 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 3.04 -3.74 1.61 -0.04 -1.26 -3.36 135.00 131.25 2pyn n PRO 79 Ca 0.00 -2.37 -0.36 0.00 -0.04 0.00 0.00 63.50 60.72 2pyn n PRO 79 Cb 0.00 -3.07 -0.06 0.00 -0.04 0.00 0.00 33.50 30.34 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 2.95 5.31 -0.64 0.52 -1.32 -1.26 -5.00 115.64 116.19 2pyn s THR 80 Ca 0.55 0.34 0.25 0.00 -1.21 0.00 0.00 61.69 61.63 2pyn s THR 80 Cb 0.15 -3.54 0.27 0.00 -1.51 0.00 0.00 72.50 67.87 2pyn s THR 80 CO -0.07 0.50 1.76 -0.81 -2.21 0.00 0.00 174.62 173.79 2pyn n PRO 81 N 1.57 0.24 -3.89 7.08 -0.04 -1.26 -4.56 135.00 134.13 2pyn n PRO 81 Ca -0.15 0.29 -0.13 0.00 -0.04 0.00 0.00 63.50 63.47 2pyn n PRO 81 Cb 0.53 -1.83 -0.15 0.00 -0.04 0.00 0.00 33.50 32.02 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 -3.18 0.05 0.11 0.52 1.01 -1.26 -5.06 120.40 112.59 2pyn s VAL 82 Ca 0.08 0.01 -0.31 0.00 0.00 0.00 0.00 61.98 61.77 2pyn s VAL 82 Cb 0.11 -0.08 -0.07 0.00 0.00 0.00 0.00 36.38 36.34 2pyn s VAL 82 CO 0.52 0.04 1.35 0.20 0.00 0.00 0.00 175.10 177.21 2pyn s ASN 83 N 0.23 6.88 -0.16 3.32 0.01 -1.26 -4.73 114.94 119.24 2pyn s ASN 83 Ca -0.02 2.26 0.01 0.00 -0.71 0.00 0.00 52.86 54.40 2pyn s ASN 83 Cb -0.03 -2.59 0.01 0.00 0.41 0.00 0.00 41.25 39.05 2pyn s ASN 83 CO -0.01 -0.61 -0.18 -0.63 -1.51 0.00 0.00 177.10 174.16 2pyn s ILE 84 N 1.06 2.33 -0.36 0.60 -1.09 0.40 -0.54 121.20 123.61 2pyn s ILE 84 Ca 0.63 -0.87 -0.15 0.00 -2.23 0.00 0.00 60.65 58.03 2pyn s ILE 84 Cb -0.35 -1.97 -0.01 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 0.49 2.92 -1.09 0.45 -1.34 121.20 128.79 2pyn s ILE 85 Ca -0.03 -0.13 0.08 0.00 -2.23 0.00 0.00 60.65 58.34 2pyn s ILE 85 Cb -0.15 -3.84 0.08 0.00 -1.58 0.00 0.00 42.46 36.98 2pyn s ILE 85 CO -0.04 -0.14 0.68 0.61 -1.23 0.00 0.00 174.94 174.82 2pyn n GLY 86 N 5.03 1.88 0.26 6.18 0.00 -1.18 -0.97 105.19 116.39 2pyn n GLY 86 Ca -0.10 -2.20 0.09 0.00 0.00 0.00 0.00 46.02 43.81 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 -0.61 1.61 3.08 -0.96 -1.26 114.38 116.24 2pyn h ARG 87 Ca -0.23 0.00 0.13 0.00 0.07 0.00 0.00 59.98 59.95 2pyn h ARG 87 Cb 1.04 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 31.06 2pyn h ARG 87 CO 0.32 0.02 0.42 -2.95 -1.07 0.00 0.00 179.97 176.71 2pyn h ASN 88 N 0.00 0.26 0.01 7.04 -1.07 -1.79 -2.22 115.58 117.80 2pyn h ASN 88 Ca -0.00 0.01 -0.37 0.00 0.07 0.00 0.00 56.30 56.01 2pyn h ASN 88 Cb 0.03 -0.04 -0.07 0.00 -2.07 0.00 0.00 38.32 36.17 2pyn h ASN 88 CO 0.00 0.15 -2.38 0.18 0.07 0.00 0.00 177.43 175.45 2pyn n LEU 89 N -4.45 0.11 -0.22 6.14 4.32 -0.76 -4.43 117.00 117.72 2pyn n LEU 89 Ca 0.11 0.00 0.01 0.00 -0.02 0.00 0.00 56.01 56.11 2pyn n LEU 89 Cb 0.48 0.45 0.26 0.00 -1.62 0.00 0.00 43.42 42.98 2pyn n LEU 89 CO 0.34 0.51 1.24 -0.07 -1.22 0.00 0.00 177.39 178.20 2pyn h LEU 90 N 0.00 0.84 -1.57 2.23 3.38 -0.95 -1.14 115.31 118.11 2pyn h LEU 90 Ca -0.55 -0.02 -0.04 0.00 0.09 0.00 0.00 57.88 57.36 2pyn h LEU 90 Cb 2.23 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 42.77 2pyn h LEU 90 CO 0.03 0.60 -0.20 0.71 0.09 0.00 0.00 178.44 179.67 2pyn h THR 91 N 0.99 1.15 0.00 0.22 1.35 -1.63 -1.84 112.91 113.15 2pyn h THR 91 Ca 0.28 -0.72 -0.02 0.00 -0.55 0.00 0.00 66.41 65.41 2pyn h THR 91 Cb -0.06 1.36 -0.00 0.00 -1.73 0.00 0.00 68.15 67.72 2pyn h THR 91 CO -0.07 0.21 -0.11 1.56 -0.25 0.00 0.00 175.52 176.86 2pyn h GLN 92 N 0.02 0.00 -0.70 4.72 4.20 -1.42 -2.03 115.11 119.91 2pyn h GLN 92 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 2pyn h GLN 92 Cb 0.37 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.15 2pyn h GLN 92 CO 0.03 0.11 0.00 0.44 -0.67 0.00 0.00 178.83 178.73 2pyn n ILE 93 N -3.17 0.93 -2.68 2.54 -5.35 -1.03 -4.95 119.36 105.64 2pyn n ILE 93 Ca 0.02 -0.95 -0.18 0.00 -0.27 0.00 0.00 62.75 61.37 2pyn n ILE 93 Cb 0.46 0.52 0.02 0.00 -1.74 0.00 0.00 39.64 38.90 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 1.64 -0.34 3.72 3.28 0.00 -0.76 -4.96 105.19 107.77 2pyn n GLY 94 Ca 0.24 -0.07 -0.42 0.00 0.00 0.00 0.00 46.02 45.77 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 0.83 1.51 -0.05 0.00 -4.23 -1.26 -4.75 115.64 107.69 2pyn s THR 96 Ca 0.57 -1.63 -0.17 0.00 -1.18 0.00 0.00 61.69 59.27 2pyn s THR 96 Cb -0.29 -1.52 -0.05 0.00 1.34 0.00 0.00 72.50 71.98 2pyn s THR 96 CO 0.30 -0.26 0.47 -0.76 -0.54 0.00 0.00 174.62 173.84 2pyn s LEU 97 N -2.21 4.38 -0.01 4.79 1.43 -1.26 -5.09 118.68 120.71 2pyn s LEU 97 Ca 0.08 0.93 0.01 0.00 -1.03 0.00 0.00 54.13 54.12 2pyn s LEU 97 Cb -0.07 -2.69 0.00 0.00 0.03 0.00 0.00 46.19 43.46 2pyn s LEU 97 CO 0.04 0.15 -0.05 0.20 0.23 0.00 0.00 176.35 176.92 2pyn s ASN 98 N -0.20 0.62 0.00 2.29 -0.87 -1.26 -5.29 114.94 110.23 2pyn s ASN 98 Ca 0.26 -0.09 0.00 0.00 -1.57 0.00 0.00 52.86 51.46 2pyn s ASN 98 Cb -0.16 -0.12 0.00 0.00 -0.02 0.00 0.00 41.25 40.94 2pyn s ASN 98 CO 0.13 0.04 0.00 2.22 -2.57 0.00 0.00 177.10 176.91