#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pqz s GLN 2 N 0.00 3.40 -0.23 0.54 0.74 -1.26 -5.11 119.66 117.74 2pqz s GLN 2 Ca 0.00 -0.61 -0.02 0.00 0.05 0.00 0.00 55.36 54.78 2pqz s GLN 2 Cb 0.00 -3.03 0.02 0.00 1.10 0.00 0.00 33.01 31.09 2pqz s GLN 2 CO 0.00 -0.20 -0.08 0.42 -0.55 0.00 0.00 175.29 174.89 2pqz s ILE 3 N 1.49 2.88 0.81 -2.34 1.01 -1.26 -5.11 121.20 118.68 2pqz s ILE 3 Ca 0.06 -0.87 -0.11 0.00 0.00 0.00 0.00 60.65 59.72 2pqz s ILE 3 Cb -0.14 -2.39 0.09 0.00 0.01 0.00 0.00 42.46 40.03 2pqz s ILE 3 CO -0.03 0.31 1.17 0.42 0.00 0.00 0.00 174.94 176.81 2pqz s THR 4 N 1.36 2.04 -0.14 2.92 -4.23 -1.26 -5.03 115.64 111.30 2pqz s THR 4 Ca 0.02 -0.04 0.18 0.00 -1.18 0.00 0.00 61.69 60.67 2pqz s THR 4 Cb -0.15 -3.00 0.31 0.00 1.34 0.00 0.00 72.50 71.00 2pqz s THR 4 CO -0.05 0.00 1.16 0.18 -0.54 0.00 0.00 174.62 175.36 2pqz n LEU 5 N -3.29 2.38 0.23 4.79 4.77 -1.26 -4.59 117.00 120.03 2pqz n LEU 5 Ca 0.09 -3.19 0.07 0.00 -0.03 0.00 0.00 56.01 52.94 2pqz n LEU 5 Cb 0.61 -0.44 0.54 0.00 -2.33 0.00 0.00 43.42 41.79 2pqz n LEU 5 CO 0.55 0.81 0.90 -0.50 -1.33 0.00 0.00 177.39 177.82 2pqz h TRP 6 N 0.15 0.00 -2.04 -1.77 4.06 -2.06 -3.43 115.95 110.85 2pqz h TRP 6 Ca -0.00 0.00 -0.58 0.00 2.06 0.00 0.00 58.89 60.37 2pqz h TRP 6 Cb 1.00 0.00 -0.13 0.00 -1.00 0.00 0.00 29.16 29.03 2pqz h TRP 6 CO 0.11 0.19 -0.60 1.14 -3.56 0.00 0.00 178.44 175.72 2pqz s GLN 7 N -4.50 1.86 0.21 0.49 -2.07 -1.26 -5.11 119.66 109.29 2pqz s GLN 7 Ca -0.04 -2.04 -0.32 0.00 -1.82 0.00 0.00 55.36 51.14 2pqz s GLN 7 Cb 0.15 -1.40 -0.13 0.00 -1.09 0.00 0.00 33.01 30.54 2pqz s GLN 7 CO 0.68 -0.09 1.58 0.54 -1.32 0.00 0.00 175.29 176.68 2pqz n ARG 8 N -0.87 2.37 -1.83 9.60 1.74 -1.26 -4.86 116.66 121.55 2pqz n ARG 8 Ca -0.04 0.85 -0.42 0.00 -0.77 0.00 0.00 57.85 57.47 2pqz n ARG 8 Cb 0.67 -2.62 -0.01 0.00 -1.02 0.00 0.00 32.46 29.48 2pqz n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 2pqz n PRO 9 N 3.01 2.68 -3.07 5.56 -0.04 -1.26 -4.93 135.00 136.95 2pqz n PRO 9 Ca 0.14 -2.62 -0.39 0.00 -0.04 0.00 0.00 63.50 60.59 2pqz n PRO 9 Cb 0.32 -3.30 -0.05 0.00 -0.04 0.00 0.00 33.50 30.43 2pqz n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 2pqz s LEU 10 N 2.80 4.43 0.19 1.53 1.43 -1.26 -1.50 118.68 126.30 2pqz s LEU 10 Ca 0.51 1.32 0.02 0.00 -1.03 0.00 0.00 54.13 54.95 2pqz s LEU 10 Cb 0.12 -3.11 -0.05 0.00 0.03 0.00 0.00 46.19 43.18 2pqz s LEU 10 CO -0.02 0.04 0.01 0.68 0.23 0.00 0.00 176.35 177.28 2pqz s VAL 11 N -0.04 0.74 -0.03 -1.59 -7.23 -0.05 -4.95 120.40 107.25 2pqz s VAL 11 Ca 0.36 -1.99 -0.20 0.00 -1.81 0.00 0.00 61.98 58.34 2pqz s VAL 11 Cb -0.19 -2.19 -0.05 0.00 0.56 0.00 0.00 36.38 34.51 2pqz s VAL 11 CO 0.20 -0.42 0.56 -0.89 -0.31 0.00 0.00 175.10 174.24 2pqz s THR 12 N -3.62 4.99 0.32 5.32 2.01 -1.26 -0.56 115.64 122.83 2pqz s THR 12 Ca 0.25 1.16 0.10 0.00 0.31 0.00 0.00 61.69 63.52 2pqz s THR 12 Cb 0.06 -3.89 -0.06 0.00 0.01 0.00 0.00 72.50 68.62 2pqz s THR 12 CO 0.05 0.40 -0.08 0.27 -0.69 0.00 0.00 174.62 174.58 2pqz s ILE 13 N -0.03 2.55 -0.07 1.82 -4.36 0.50 -1.63 121.20 119.97 2pqz s ILE 13 Ca 0.30 -2.15 0.02 0.00 -0.26 0.00 0.00 60.65 58.56 2pqz s ILE 13 Cb -0.17 -2.63 0.01 0.00 1.25 0.00 0.00 42.46 40.92 2pqz s ILE 13 CO 0.15 -0.27 -0.12 -0.75 0.24 0.00 0.00 174.94 174.20 2pqz s LYS 14 N -3.63 1.67 -0.12 0.37 2.20 0.09 -1.57 119.74 118.75 2pqz s LYS 14 Ca 0.33 -0.39 -0.08 0.00 -0.36 0.00 0.00 55.97 55.46 2pqz s LYS 14 Cb -0.01 -1.42 0.04 0.00 -1.51 0.00 0.00 37.83 34.93 2pqz s LYS 14 CO 0.17 -0.01 0.31 -1.50 -0.36 0.00 0.00 175.35 173.96 2pqz s ILE 15 N 0.79 -0.02 -1.59 5.43 2.07 -0.50 -1.21 121.20 126.17 2pqz s ILE 15 Ca -0.12 0.08 -0.03 0.00 -1.41 0.00 0.00 60.65 59.17 2pqz s ILE 15 Cb -0.15 -0.46 0.01 0.00 0.13 0.00 0.00 42.46 41.99 2pqz s ILE 15 CO 0.02 0.03 0.29 0.61 -1.91 0.00 0.00 174.94 173.99 2pqz n GLY 16 N 3.72 -0.51 3.11 1.50 0.00 -1.26 -1.82 105.19 109.93 2pqz n GLY 16 Ca -0.20 0.06 0.00 0.00 0.00 0.00 0.00 46.02 45.88 2pqz n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pqz n GLY 17 N -1.23 0.76 3.60 -0.02 0.00 -1.26 -5.01 105.19 102.03 2pqz n GLY 17 Ca -0.17 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.53 2pqz n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2pqz s GLN 18 N -0.22 2.61 0.10 1.61 -1.52 -0.76 -5.11 119.66 116.38 2pqz s GLN 18 Ca 0.00 -0.67 -0.21 0.00 -1.95 0.00 0.00 55.36 52.53 2pqz s GLN 18 Cb 0.00 -2.53 -0.07 0.00 -0.22 0.00 0.00 33.01 30.19 2pqz s GLN 18 CO 0.00 0.62 0.63 -0.51 -0.25 0.00 0.00 175.29 175.78 2pqz s LEU 19 N -1.27 4.54 0.06 2.90 1.43 -1.26 -1.41 118.68 123.68 2pqz s LEU 19 Ca 0.16 1.37 -0.05 0.00 -1.03 0.00 0.00 54.13 54.58 2pqz s LEU 19 Cb -0.11 -3.03 -0.02 0.00 0.03 0.00 0.00 46.19 43.06 2pqz s LEU 19 CO 0.06 0.25 0.09 -0.54 0.23 0.00 0.00 176.35 176.44 2pqz s LYS 20 N -1.16 0.69 -0.11 1.70 1.02 -0.61 -4.99 119.74 116.29 2pqz s LYS 20 Ca 0.31 -0.97 -0.13 0.00 0.02 0.00 0.00 55.97 55.21 2pqz s LYS 20 Cb -0.20 0.27 -0.05 0.00 -0.52 0.00 0.00 37.83 37.32 2pqz s LYS 20 CO 0.21 -0.18 0.30 -2.00 -0.92 0.00 0.00 175.35 172.76 2pqz s GLU 21 N -3.46 4.00 0.05 1.68 2.12 -1.26 -0.37 118.70 121.45 2pqz s GLU 21 Ca 0.02 0.14 -0.02 0.00 0.36 0.00 0.00 54.97 55.48 2pqz s GLU 21 Cb 0.04 -3.32 -0.03 0.00 0.26 0.00 0.00 34.13 31.07 2pqz s GLU 21 CO -0.09 0.47 -0.00 0.00 -0.54 0.00 0.00 175.26 175.11 2pqz s ALA 22 N -0.26 0.36 -0.20 6.30 0.00 0.27 -4.48 121.76 123.75 2pqz s ALA 22 Ca 0.18 -1.04 -0.13 0.00 0.00 0.00 0.00 51.96 50.97 2pqz s ALA 22 Cb -0.14 0.28 -0.05 0.00 0.00 0.00 0.00 23.12 23.21 2pqz s ALA 22 CO 0.07 -0.36 0.27 -1.17 0.00 0.00 0.00 175.76 174.57 2pqz s LEU 23 N -2.70 4.18 -0.31 0.00 2.96 0.20 -0.87 118.68 122.14 2pqz s LEU 23 Ca 0.03 0.37 -0.29 0.00 -0.22 0.00 0.00 54.13 54.02 2pqz s LEU 23 Cb 0.05 -2.31 0.01 0.00 0.50 0.00 0.00 46.19 44.44 2pqz s LEU 23 CO -0.09 0.05 1.17 -0.76 -1.32 0.00 0.00 176.35 175.40 2pqz s LEU 24 N 0.87 3.91 -0.34 -0.68 1.43 -0.56 -0.83 118.68 122.47 2pqz s LEU 24 Ca 0.14 1.11 0.01 0.00 -1.03 0.00 0.00 54.13 54.36 2pqz s LEU 24 Cb -0.13 -3.54 0.11 0.00 0.03 0.00 0.00 46.19 42.65 2pqz s LEU 24 CO 0.05 -0.96 0.11 -0.62 0.23 0.00 0.00 176.35 175.15 2pqz s ASP 25 N 2.12 4.17 0.21 2.29 -1.08 -0.41 -4.79 116.67 119.18 2pqz s ASP 25 Ca 0.50 -1.97 0.24 0.00 -0.52 0.00 0.00 52.55 50.80 2pqz s ASP 25 Cb -0.14 -1.11 0.92 0.00 -1.46 0.00 0.00 42.92 41.13 2pqz s ASP 25 CO 0.19 -0.38 1.72 0.35 0.52 0.00 0.00 175.17 177.57 2pqz n THR 26 N 4.43 0.74 0.64 1.71 -2.24 -1.26 -2.10 114.28 116.20 2pqz n THR 26 Ca 0.01 0.08 0.13 0.00 -2.27 0.00 0.00 64.05 62.00 2pqz n THR 26 Cb 0.40 -0.96 0.40 0.00 -2.10 0.00 0.00 70.33 68.08 2pqz n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2pqz n GLY 27 N 0.43 -1.68 3.63 3.38 0.00 -1.26 -4.78 105.19 104.91 2pqz n GLY 27 Ca 0.03 -0.04 -0.39 0.00 0.00 0.00 0.00 46.02 45.62 2pqz n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pqz s ALA 28 N -3.10 3.57 0.33 4.61 0.00 -0.89 -4.95 121.76 121.33 2pqz s ALA 28 Ca 0.11 -0.65 0.04 0.00 0.00 0.00 0.00 51.96 51.45 2pqz s ALA 28 Cb 0.13 -2.75 0.58 0.00 0.00 0.00 0.00 23.12 21.08 2pqz s ALA 28 CO 0.60 -0.58 1.87 -0.44 0.00 0.00 0.00 175.76 177.21 2pqz h ASP 29 N 7.88 0.52 -3.46 0.00 3.32 -1.86 0.12 116.42 122.94 2pqz h ASP 29 Ca -0.32 -0.10 -0.49 0.00 0.02 0.00 0.00 57.03 56.14 2pqz h ASP 29 Cb 1.15 -0.14 -0.17 0.00 0.22 0.00 0.00 39.33 40.40 2pqz h ASP 29 CO 0.69 0.58 -0.76 -1.81 -1.72 0.00 0.00 179.24 176.22 2pqz s ASP 30 N -6.72 2.60 -0.11 6.45 1.11 -1.26 -2.40 116.67 116.34 2pqz s ASP 30 Ca -0.08 -0.91 -0.25 0.00 0.18 0.00 0.00 52.55 51.49 2pqz s ASP 30 Cb 0.15 -0.15 -0.02 0.00 1.07 0.00 0.00 42.92 43.97 2pqz s ASP 30 CO 0.77 -0.09 0.81 -0.89 1.18 0.00 0.00 175.17 176.95 2pqz s THR 31 N -2.35 4.94 -0.09 -1.27 2.01 -1.26 -3.61 115.64 114.00 2pqz s THR 31 Ca 0.17 1.62 -0.00 0.00 0.31 0.00 0.00 61.69 63.80 2pqz s THR 31 Cb -0.04 -4.13 0.02 0.00 0.01 0.00 0.00 72.50 68.36 2pqz s THR 31 CO 0.07 0.12 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.37 2pqz s VAL 32 N 1.53 0.80 0.14 3.82 1.01 -0.32 -1.41 120.40 125.98 2pqz s VAL 32 Ca 0.40 -0.18 0.07 0.00 0.00 0.00 0.00 61.98 62.27 2pqz s VAL 32 Cb -0.18 -0.85 -0.04 0.00 0.00 0.00 0.00 36.38 35.31 2pqz s VAL 32 CO 0.16 0.32 -0.04 -0.76 0.00 0.00 0.00 175.10 174.78 2pqz s LEU 33 N 1.58 3.21 0.76 3.92 1.43 0.27 -0.58 118.68 129.27 2pqz s LEU 33 Ca 0.01 -0.38 -0.15 0.00 -1.03 0.00 0.00 54.13 52.58 2pqz s LEU 33 Cb -0.13 -1.92 0.04 0.00 0.03 0.00 0.00 46.19 44.21 2pqz s LEU 33 CO -0.05 0.13 1.11 -0.62 0.23 0.00 0.00 176.35 177.14 2pqz n GLU 34 N 0.25 0.41 -1.56 1.70 1.02 -1.26 -1.81 120.64 119.40 2pqz n GLU 34 Ca -0.11 0.21 -0.58 0.00 -0.02 0.00 0.00 57.16 56.66 2pqz n GLU 34 Cb 0.54 -2.36 -0.08 0.00 -0.02 0.00 0.00 31.44 29.53 2pqz n GLU 34 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 2pqz n GLU 35 N -2.53 0.37 -3.73 3.49 4.07 -1.26 -4.70 120.64 116.35 2pqz n GLU 35 Ca 0.13 0.13 -0.06 0.00 -0.06 0.00 0.00 57.16 57.31 2pqz n GLU 35 Cb 0.50 -1.68 -0.02 0.00 -0.06 0.00 0.00 31.44 30.18 2pqz n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2pqz s MET 36 N 0.56 1.35 -0.16 5.31 0.23 -1.26 -5.07 119.30 120.25 2pqz s MET 36 Ca 0.91 -0.71 -0.15 0.00 -1.03 0.00 0.00 55.69 54.71 2pqz s MET 36 Cb -1.19 0.48 -0.05 0.00 -1.53 0.00 0.00 34.83 32.54 2pqz s MET 36 CO 0.57 -0.61 0.33 0.45 -2.03 0.00 0.00 175.02 173.72 2pqz s SER 37 N -2.87 6.47 0.10 -1.18 0.15 -1.26 -5.09 113.70 110.02 2pqz s SER 37 Ca 0.10 0.55 0.06 0.00 0.70 0.00 0.00 55.95 57.35 2pqz s SER 37 Cb -0.03 -2.20 -0.03 0.00 -1.71 0.00 0.00 66.02 62.05 2pqz s SER 37 CO 0.01 0.07 -0.14 -0.76 1.20 0.00 0.00 173.24 173.62 2pqz s LEU 38 N 0.58 2.36 0.56 3.45 1.43 -1.26 -4.98 118.68 120.82 2pqz s LEU 38 Ca 0.18 -0.74 -0.15 0.00 -1.03 0.00 0.00 54.13 52.39 2pqz s LEU 38 Cb -0.13 -0.54 -0.06 0.00 0.03 0.00 0.00 46.19 45.49 2pqz s LEU 38 CO 0.05 -0.12 1.02 -2.16 0.23 0.00 0.00 176.35 175.37 2pqz s PRO 39 N -2.33 3.67 0.30 1.29 0.04 -1.26 -4.96 135.00 131.75 2pqz s PRO 39 Ca 0.05 0.99 0.00 0.00 0.04 0.00 0.00 61.00 62.08 2pqz s PRO 39 Cb -0.07 -2.09 0.00 0.00 0.04 0.00 0.00 34.50 32.38 2pqz s PRO 39 CO 0.03 -0.50 0.00 0.41 0.04 0.00 0.00 177.00 176.97 2pqz n GLY 40 N -1.60 -2.13 3.89 0.56 0.00 -1.26 -4.93 105.19 99.71 2pqz n GLY 40 Ca 0.07 -1.85 -0.29 0.00 0.00 0.00 0.00 46.02 43.95 2pqz n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2pqz s ARG 41 N -0.17 3.71 0.28 1.61 0.52 -1.26 -5.11 118.95 118.54 2pqz s ARG 41 Ca 0.00 0.31 0.10 0.00 -0.52 0.00 0.00 55.73 55.61 2pqz s ARG 41 Cb 0.00 -2.46 -0.05 0.00 0.52 0.00 0.00 34.95 32.96 2pqz s ARG 41 CO 0.00 0.01 -0.14 1.67 0.02 0.00 0.00 175.30 176.86 2pqz s TRP 42 N -2.34 2.15 0.17 -0.53 1.48 -1.26 -4.62 118.94 113.97 2pqz s TRP 42 Ca 0.49 -0.49 0.08 0.00 -1.06 0.00 0.00 56.10 55.12 2pqz s TRP 42 Cb -0.10 -1.08 -0.04 0.00 -1.16 0.00 0.00 33.47 31.09 2pqz s TRP 42 CO 0.33 0.53 -0.17 -1.59 -4.06 0.00 0.00 176.95 172.00 2pqz s LYS 43 N -3.60 1.24 0.38 3.25 -2.85 -0.58 -4.92 119.74 112.67 2pqz s LYS 43 Ca 0.29 -1.42 -0.23 0.00 -1.00 0.00 0.00 55.97 53.61 2pqz s LYS 43 Cb -0.01 -1.20 -0.11 0.00 -2.06 0.00 0.00 37.83 34.46 2pqz s LYS 43 CO 0.13 0.23 0.94 -1.25 0.10 0.00 0.00 175.35 175.51 2pqz s PRO 44 N -2.98 4.37 -0.08 1.78 0.04 -1.26 -0.01 135.00 136.86 2pqz s PRO 44 Ca 0.16 1.20 -0.06 0.00 0.04 0.00 0.00 61.00 62.34 2pqz s PRO 44 Cb -0.04 -2.44 0.03 0.00 0.04 0.00 0.00 34.50 32.09 2pqz s PRO 44 CO 0.06 0.10 0.20 0.21 0.04 0.00 0.00 177.00 177.61 2pqz s LYS 45 N -2.71 0.21 -0.18 4.56 2.47 -0.93 -4.83 119.74 118.33 2pqz s LYS 45 Ca 0.57 0.34 -0.08 0.00 -1.56 0.00 0.00 55.97 55.24 2pqz s LYS 45 Cb -0.13 0.03 -0.04 0.00 -1.46 0.00 0.00 37.83 36.22 2pqz s LYS 45 CO 0.17 -0.07 0.09 -1.64 0.16 0.00 0.00 175.35 174.06 2pqz s MET 46 N 0.48 3.99 0.02 4.03 -1.94 -1.26 -0.78 119.30 123.84 2pqz s MET 46 Ca -0.03 -0.28 0.07 0.00 -1.71 0.00 0.00 55.69 53.74 2pqz s MET 46 Cb -0.04 -3.28 -0.02 0.00 2.01 0.00 0.00 34.83 33.49 2pqz s MET 46 CO -0.02 0.34 -0.21 0.96 -0.01 0.00 0.00 175.02 176.07 2pqz s ILE 47 N 0.22 1.68 -0.28 2.53 -4.36 -0.10 -4.93 121.20 115.95 2pqz s ILE 47 Ca 0.06 -1.10 -0.19 0.00 -0.26 0.00 0.00 60.65 59.16 2pqz s ILE 47 Cb -0.12 -1.43 -0.02 0.00 1.25 0.00 0.00 42.46 42.14 2pqz s ILE 47 CO -0.00 0.30 0.58 -0.83 0.24 0.00 0.00 174.94 175.22 2pqz s GLY 48 N -0.94 1.81 0.00 6.27 0.00 -1.26 -1.03 107.32 112.17 2pqz s GLY 48 Ca 0.08 -0.63 0.00 0.00 0.00 0.00 0.00 44.72 44.17 2pqz s GLY 48 CO 0.01 1.36 0.00 0.61 0.00 0.00 0.00 173.10 175.08 2pqz n GLY 49 N 4.40 3.41 0.36 0.20 0.00 -0.11 -4.96 105.19 108.49 2pqz n GLY 49 Ca -0.02 -2.17 0.09 0.00 0.00 0.00 0.00 46.02 43.92 2pqz n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 2pqz h ILE 50 N 0.55 0.95 -0.18 -0.61 6.09 -2.04 -2.70 117.51 119.57 2pqz h ILE 50 Ca 0.00 -0.23 0.00 0.00 -1.37 0.00 0.00 64.86 63.26 2pqz h ILE 50 Cb 0.00 0.21 0.00 0.00 0.47 0.00 0.00 36.82 37.50 2pqz h ILE 50 CO 0.00 0.12 0.00 0.61 -3.07 0.00 0.00 178.15 175.81 2pqz n GLY 51 N -1.46 1.18 0.00 8.18 0.00 -1.26 -5.07 105.19 106.76 2pqz n GLY 51 Ca 0.12 -0.65 0.00 0.00 0.00 0.00 0.00 46.02 45.50 2pqz n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pqz n GLY 52 N 1.28 0.99 3.84 -0.02 0.00 -1.02 -5.10 105.19 105.16 2pqz n GLY 52 Ca 0.15 -1.88 -0.35 0.00 0.00 0.00 0.00 46.02 43.94 2pqz n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2pqz s PHE 53 N -1.14 3.58 0.05 1.61 0.40 -1.26 -0.93 117.98 120.29 2pqz s PHE 53 Ca 0.00 1.09 -0.00 0.00 -0.60 0.00 0.00 56.93 57.42 2pqz s PHE 53 Cb 0.00 -2.40 -0.03 0.00 0.51 0.00 0.00 43.02 41.10 2pqz s PHE 53 CO 0.00 0.39 -0.04 0.96 0.70 0.00 0.00 175.22 177.23 2pqz s ILE 54 N -1.53 0.29 0.02 0.64 -4.36 -0.20 -4.94 121.20 111.13 2pqz s ILE 54 Ca 0.40 -1.55 -0.22 0.00 -0.26 0.00 0.00 60.65 59.03 2pqz s ILE 54 Cb -0.15 -1.16 -0.06 0.00 1.25 0.00 0.00 42.46 42.35 2pqz s ILE 54 CO 0.19 -0.81 0.64 -0.75 0.24 0.00 0.00 174.94 174.46 2pqz s LYS 55 N -3.10 4.36 0.31 0.37 2.47 -1.26 -0.93 119.74 121.96 2pqz s LYS 55 Ca 0.01 0.83 0.03 0.00 -1.56 0.00 0.00 55.97 55.27 2pqz s LYS 55 Cb 0.02 -3.34 -0.06 0.00 -1.46 0.00 0.00 37.83 32.99 2pqz s LYS 55 CO -0.06 0.37 0.08 0.14 0.16 0.00 0.00 175.35 176.04 2pqz s VAL 56 N -0.25 0.90 -0.10 4.02 -7.23 0.04 -4.89 120.40 112.89 2pqz s VAL 56 Ca 0.33 -2.00 -0.18 0.00 -1.81 0.00 0.00 61.98 58.32 2pqz s VAL 56 Cb -0.19 -2.70 -0.04 0.00 0.56 0.00 0.00 36.38 34.01 2pqz s VAL 56 CO 0.19 0.00 0.46 -0.13 -0.31 0.00 0.00 175.10 175.31 2pqz s ARG 57 N -3.92 4.29 -0.25 4.82 0.52 -0.59 -2.18 118.95 121.65 2pqz s ARG 57 Ca 0.36 0.43 -0.07 0.00 -0.52 0.00 0.00 55.73 55.93 2pqz s ARG 57 Cb 0.08 -3.41 -0.03 0.00 0.52 0.00 0.00 34.95 32.11 2pqz s ARG 57 CO 0.15 0.23 0.07 -1.14 0.02 0.00 0.00 175.30 174.62 2pqz s GLN 58 N 0.40 3.66 -0.15 3.54 0.74 0.99 -1.09 119.66 127.75 2pqz s GLN 58 Ca 0.25 -0.48 -0.02 0.00 0.05 0.00 0.00 55.36 55.16 2pqz s GLN 58 Cb -0.15 -3.31 -0.02 0.00 1.10 0.00 0.00 33.01 30.63 2pqz s GLN 58 CO 0.10 -0.17 -0.08 0.71 -0.55 0.00 0.00 175.29 175.31 2pqz s TYR 59 N 1.55 2.93 0.11 1.67 1.51 -0.50 -1.52 117.35 123.11 2pqz s TYR 59 Ca 0.06 -0.46 0.02 0.00 -1.01 0.00 0.00 57.07 55.68 2pqz s TYR 59 Cb -0.15 -1.91 -0.04 0.00 -0.11 0.00 0.00 41.96 39.75 2pqz s TYR 59 CO 0.03 -0.12 0.21 -0.51 -1.11 0.00 0.00 175.55 174.06 2pqz s ASP 60 N 0.38 6.14 -1.32 2.29 1.01 -1.26 -0.74 116.67 123.17 2pqz s ASP 60 Ca -0.07 0.14 -0.01 0.00 0.71 0.00 0.00 52.55 53.33 2pqz s ASP 60 Cb -0.15 -1.81 0.00 0.00 1.01 0.00 0.00 42.92 41.97 2pqz s ASP 60 CO 0.04 0.11 0.71 1.67 0.21 0.00 0.00 175.17 177.91 2pqz n GLN 61 N -0.10 -4.91 -3.57 8.23 7.27 -1.09 -4.92 117.38 118.29 2pqz n GLN 61 Ca -0.07 0.62 -0.37 0.00 0.07 0.00 0.00 57.00 57.25 2pqz n GLN 61 Cb 0.53 -5.18 -0.06 0.00 2.41 0.00 0.00 30.24 27.93 2pqz n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 2pqz s ILE 62 N -3.66 5.24 0.01 1.69 -1.09 -0.22 -4.72 121.20 118.45 2pqz s ILE 62 Ca 0.03 0.62 -0.30 0.00 -2.23 0.00 0.00 60.65 58.77 2pqz s ILE 62 Cb -0.02 -3.63 -0.03 0.00 -1.58 0.00 0.00 42.46 37.20 2pqz s ILE 62 CO 0.81 0.49 0.99 -0.76 -1.23 0.00 0.00 174.94 175.25 2pqz s LEU 63 N -0.32 4.38 -0.14 2.97 1.02 -1.26 -1.57 118.68 123.76 2pqz s LEU 63 Ca 0.19 1.69 -0.12 0.00 0.02 0.00 0.00 54.13 55.92 2pqz s LEU 63 Cb -0.14 -3.57 0.04 0.00 0.02 0.00 0.00 46.19 42.53 2pqz s LEU 63 CO 0.08 -0.26 0.36 -0.51 0.02 0.00 0.00 176.35 176.03 2pqz s ILE 64 N 0.95 -0.01 -0.15 -0.59 2.07 -0.38 -4.48 121.20 118.61 2pqz s ILE 64 Ca 0.52 0.02 -0.05 0.00 -1.41 0.00 0.00 60.65 59.74 2pqz s ILE 64 Cb -0.22 -0.51 -0.03 0.00 0.13 0.00 0.00 42.46 41.83 2pqz s ILE 64 CO 0.28 0.01 -0.00 -0.70 -1.91 0.00 0.00 174.94 172.62 2pqz s GLU 65 N 0.40 3.65 -0.20 3.50 2.12 -0.35 -0.65 118.70 127.17 2pqz s GLU 65 Ca -0.02 -0.45 0.00 0.00 0.36 0.00 0.00 54.97 54.87 2pqz s GLU 65 Cb -0.04 -2.99 0.05 0.00 0.26 0.00 0.00 34.13 31.41 2pqz s GLU 65 CO -0.02 0.33 -0.07 0.42 -0.54 0.00 0.00 175.26 175.38 2pqz s ILE 66 N 0.15 1.42 -1.55 -3.70 1.01 0.21 -0.73 121.20 118.02 2pqz s ILE 66 Ca 0.01 -0.93 -0.15 0.00 0.00 0.00 0.00 60.65 59.58 2pqz s ILE 66 Cb -0.13 -1.59 0.10 0.00 0.01 0.00 0.00 42.46 40.86 2pqz s ILE 66 CO 0.02 0.08 0.86 0.00 0.00 0.00 0.00 174.94 175.90 2pqz n GLY 68 N -1.53 1.72 3.71 0.00 0.00 -1.26 -5.02 105.19 102.81 2pqz n GLY 68 Ca 0.04 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.69 2pqz n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2pqz s HIS 69 N -3.31 3.45 0.13 1.61 4.02 0.45 -5.06 115.29 116.59 2pqz s HIS 69 Ca 0.00 0.72 -0.30 0.00 1.02 0.00 0.00 55.06 56.51 2pqz s HIS 69 Cb 0.00 -2.49 -0.06 0.00 -1.02 0.00 0.00 32.58 29.01 2pqz s HIS 69 CO 0.00 0.13 0.95 0.15 1.02 0.00 0.00 174.74 176.99 2pqz s LYS 70 N 0.80 4.71 0.07 1.40 1.02 -1.26 -0.62 119.74 125.86 2pqz s LYS 70 Ca 0.21 1.43 0.02 0.00 0.02 0.00 0.00 55.97 57.65 2pqz s LYS 70 Cb -0.14 -3.36 -0.04 0.00 -0.52 0.00 0.00 37.83 33.77 2pqz s LYS 70 CO 0.08 0.26 -0.06 0.00 -0.92 0.00 0.00 175.35 174.70 2pqz s ALA 71 N -0.18 0.77 -0.16 5.17 0.00 0.17 -4.87 121.76 122.67 2pqz s ALA 71 Ca 0.46 -1.12 -0.04 0.00 0.00 0.00 0.00 51.96 51.26 2pqz s ALA 71 Cb -0.24 0.13 0.07 0.00 0.00 0.00 0.00 23.12 23.09 2pqz s ALA 71 CO 0.30 -0.18 0.19 0.42 0.00 0.00 0.00 175.76 176.49 2pqz s ILE 72 N -2.85 -0.29 0.00 0.00 1.01 -1.26 -1.25 121.20 116.57 2pqz s ILE 72 Ca 0.03 0.05 0.00 0.00 0.00 0.00 0.00 60.65 60.73 2pqz s ILE 72 Cb 0.00 -0.53 0.00 0.00 0.01 0.00 0.00 42.46 41.94 2pqz s ILE 72 CO -0.03 -0.08 0.00 0.61 0.00 0.00 0.00 174.94 175.43 2pqz n GLY 73 N 5.32 1.14 3.72 6.18 0.00 -0.61 -4.80 105.19 116.14 2pqz n GLY 73 Ca -0.05 -0.75 -0.41 0.00 0.00 0.00 0.00 46.02 44.81 2pqz n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2pqz s THR 74 N -2.30 4.77 -0.13 2.61 2.01 -1.26 -1.05 115.64 120.29 2pqz s THR 74 Ca 0.00 1.88 0.02 0.00 0.31 0.00 0.00 61.69 63.89 2pqz s THR 74 Cb 0.00 -4.23 0.02 0.00 0.01 0.00 0.00 72.50 68.29 2pqz s THR 74 CO 0.00 0.26 -0.16 -0.69 -0.69 0.00 0.00 174.62 173.34 2pqz s VAL 75 N 0.47 1.64 0.10 3.82 1.01 0.08 -4.57 120.40 122.96 2pqz s VAL 75 Ca 0.45 -0.71 -0.10 0.00 0.00 0.00 0.00 61.98 61.62 2pqz s VAL 75 Cb -0.21 -1.49 -0.06 0.00 0.00 0.00 0.00 36.38 34.62 2pqz s VAL 75 CO 0.26 0.47 0.43 -0.76 0.00 0.00 0.00 175.10 175.50 2pqz s LEU 76 N 1.08 4.33 -0.09 3.92 1.43 -0.50 -1.40 118.68 127.44 2pqz s LEU 76 Ca -0.04 0.83 0.02 0.00 -1.03 0.00 0.00 54.13 53.91 2pqz s LEU 76 Cb -0.14 -3.08 0.01 0.00 0.03 0.00 0.00 46.19 43.00 2pqz s LEU 76 CO -0.04 0.14 -0.15 -0.69 0.23 0.00 0.00 176.35 175.84 2pqz s VAL 77 N -1.45 1.41 -0.04 -1.59 1.01 -0.25 -0.56 120.40 118.93 2pqz s VAL 77 Ca 0.35 -0.61 -0.15 0.00 0.00 0.00 0.00 61.98 61.57 2pqz s VAL 77 Cb -0.14 -1.28 0.05 0.00 0.00 0.00 0.00 36.38 35.01 2pqz s VAL 77 CO 0.19 0.42 0.69 0.61 0.00 0.00 0.00 175.10 177.00 2pqz n GLY 78 N 4.05 0.27 2.80 4.51 0.00 -0.75 -1.54 105.19 114.53 2pqz n GLY 78 Ca -0.20 -0.91 -0.42 0.00 0.00 0.00 0.00 46.02 44.49 2pqz n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2pqz n PRO 79 N -0.50 2.93 -3.36 1.61 -0.04 -1.26 -4.02 135.00 130.37 2pqz n PRO 79 Ca 0.03 -2.72 -0.34 0.00 -0.04 0.00 0.00 63.50 60.43 2pqz n PRO 79 Cb 0.29 -3.27 -0.06 0.00 -0.04 0.00 0.00 33.50 30.42 2pqz n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 2pqz s THR 80 N 3.04 4.86 0.42 0.52 -1.32 -1.26 -4.99 115.64 116.93 2pqz s THR 80 Ca 0.47 0.76 0.23 0.00 -1.21 0.00 0.00 61.69 61.94 2pqz s THR 80 Cb 0.13 -3.71 0.26 0.00 -1.51 0.00 0.00 72.50 67.67 2pqz s THR 80 CO -0.07 0.17 2.04 1.55 -2.21 0.00 0.00 174.62 176.09 2pqz h PRO 81 N 3.31 0.00 -3.01 7.08 0.13 -1.97 -3.44 132.00 134.09 2pqz h PRO 81 Ca -0.48 0.00 -0.08 0.00 -0.87 0.00 0.00 66.00 64.56 2pqz h PRO 81 Cb 1.19 0.00 -0.17 0.00 0.13 0.00 0.00 31.00 32.15 2pqz h PRO 81 CO 0.66 0.15 -0.13 0.54 -0.23 0.00 0.00 178.00 178.99 2pqz s VAL 82 N -4.31 0.06 0.20 1.56 0.11 -1.26 -5.13 120.40 111.63 2pqz s VAL 82 Ca -0.03 -0.47 -0.32 0.00 -2.93 0.00 0.00 61.98 58.23 2pqz s VAL 82 Cb 0.14 -0.91 -0.12 0.00 -1.53 0.00 0.00 36.38 33.96 2pqz s VAL 82 CO 0.62 -0.26 1.73 0.59 -3.33 0.00 0.00 175.10 174.45 2pqz n ASN 83 N 0.64 3.98 -4.13 3.54 3.02 -1.26 -4.78 115.26 116.26 2pqz n ASN 83 Ca -0.19 1.06 -0.30 0.00 -0.03 0.00 0.00 54.58 55.11 2pqz n ASN 83 Cb 0.59 -1.57 -0.17 0.00 -0.61 0.00 0.00 39.78 38.03 2pqz n ASN 83 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 2pqz s ILE 84 N 1.28 1.77 -0.40 2.41 -1.09 0.25 -0.63 121.20 124.81 2pqz s ILE 84 Ca 0.76 -0.82 -0.16 0.00 -2.23 0.00 0.00 60.65 58.20 2pqz s ILE 84 Cb -0.51 -1.58 0.01 0.00 -1.58 0.00 0.00 42.46 38.81 2pqz s ILE 84 CO 0.33 0.50 0.35 -0.63 -1.23 0.00 0.00 174.94 174.25 2pqz s ILE 85 N 0.75 5.19 0.25 2.92 -1.09 -0.01 -1.17 121.20 128.04 2pqz s ILE 85 Ca -0.10 -0.40 0.04 0.00 -2.23 0.00 0.00 60.65 57.95 2pqz s ILE 85 Cb -0.16 -3.92 0.04 0.00 -1.58 0.00 0.00 42.46 36.84 2pqz s ILE 85 CO 0.01 -0.28 0.34 0.61 -1.23 0.00 0.00 174.94 174.39 2pqz n GLY 86 N 5.11 2.00 0.23 6.18 0.00 -1.24 -1.29 105.19 116.18 2pqz n GLY 86 Ca -0.10 -2.18 0.07 0.00 0.00 0.00 0.00 46.02 43.81 2pqz n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2pqz h ARG 87 N 0.00 0.00 -0.81 1.61 3.08 -0.67 -1.50 114.38 116.09 2pqz h ARG 87 Ca -0.12 0.00 0.06 0.00 0.07 0.00 0.00 59.98 59.99 2pqz h ARG 87 Cb 0.54 0.00 -0.05 0.00 0.08 0.00 0.00 29.97 30.54 2pqz h ARG 87 CO 0.17 0.16 0.53 -2.95 -1.07 0.00 0.00 179.97 176.81 2pqz h ASN 88 N 0.00 0.79 0.22 7.04 -1.07 -1.74 -1.02 115.58 119.80 2pqz h ASN 88 Ca -0.00 0.00 -0.30 0.00 0.07 0.00 0.00 56.30 56.07 2pqz h ASN 88 Cb 0.29 -0.17 -0.06 0.00 -2.07 0.00 0.00 38.32 36.32 2pqz h ASN 88 CO 0.02 0.51 -2.06 0.18 0.07 0.00 0.00 177.43 176.16 2pqz n LEU 89 N -4.48 0.36 -0.16 6.14 4.77 -0.86 -3.92 117.00 118.84 2pqz n LEU 89 Ca 0.12 0.17 0.02 0.00 -0.03 0.00 0.00 56.01 56.29 2pqz n LEU 89 Cb 0.20 0.32 0.30 0.00 -2.33 0.00 0.00 43.42 41.91 2pqz n LEU 89 CO 0.33 0.40 1.22 -0.07 -1.33 0.00 0.00 177.39 177.94 2pqz h LEU 90 N 0.00 0.76 -0.97 2.23 3.38 -1.13 -1.45 115.31 118.13 2pqz h LEU 90 Ca -0.39 -0.02 -0.06 0.00 0.09 0.00 0.00 57.88 57.50 2pqz h LEU 90 Cb 2.03 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 42.57 2pqz h LEU 90 CO 0.05 0.54 0.11 0.71 0.09 0.00 0.00 178.44 179.94 2pqz h THR 91 N 0.89 1.23 -0.23 0.22 1.35 -1.34 -0.55 112.91 114.48 2pqz h THR 91 Ca 0.25 -0.88 -0.07 0.00 -0.55 0.00 0.00 66.41 65.17 2pqz h THR 91 Cb -0.07 0.69 -0.01 0.00 -1.73 0.00 0.00 68.15 67.03 2pqz h THR 91 CO -0.06 0.32 -0.16 1.56 -0.25 0.00 0.00 175.52 176.94 2pqz h GLN 92 N 0.83 0.40 -0.18 4.72 4.20 -1.40 -2.16 115.11 121.51 2pqz h GLN 92 Ca 0.18 -0.11 0.00 0.00 0.06 0.00 0.00 58.65 58.77 2pqz h GLN 92 Cb 0.34 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 28.07 2pqz h GLN 92 CO 0.00 0.55 0.00 0.44 -0.67 0.00 0.00 178.83 179.15 2pqz n ILE 93 N -4.20 0.23 -0.85 2.54 -5.35 -0.94 -4.93 119.36 105.87 2pqz n ILE 93 Ca 0.00 -0.42 0.00 0.00 -0.27 0.00 0.00 62.75 62.06 2pqz n ILE 93 Cb 0.32 0.55 0.00 0.00 -1.74 0.00 0.00 39.64 38.78 2pqz n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2pqz n GLY 94 N 1.21 0.84 3.76 3.28 0.00 -0.81 -5.04 105.19 108.43 2pqz n GLY 94 Ca 0.17 -0.57 -0.40 0.00 0.00 0.00 0.00 46.02 45.22 2pqz n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pqz s THR 96 N -0.89 0.87 -0.02 0.00 -4.23 -1.26 -4.67 115.64 105.44 2pqz s THR 96 Ca 0.40 -1.92 -0.11 0.00 -1.18 0.00 0.00 61.69 58.89 2pqz s THR 96 Cb -0.24 -1.66 -0.05 0.00 1.34 0.00 0.00 72.50 71.88 2pqz s THR 96 CO 0.29 -0.78 0.32 -0.76 -0.54 0.00 0.00 174.62 173.15 2pqz s LEU 97 N -2.97 4.42 -0.01 4.79 1.43 -1.26 -5.10 118.68 119.97 2pqz s LEU 97 Ca 0.12 0.75 -0.00 0.00 -1.03 0.00 0.00 54.13 53.97 2pqz s LEU 97 Cb 0.03 -2.53 0.02 0.00 0.03 0.00 0.00 46.19 43.74 2pqz s LEU 97 CO -0.02 0.31 0.02 0.20 0.23 0.00 0.00 176.35 177.09 2pqz s ASN 98 N -1.27 0.04 0.00 2.29 -0.87 -1.26 -5.29 114.94 108.58 2pqz s ASN 98 Ca 0.24 0.03 0.00 0.00 -1.57 0.00 0.00 52.86 51.55 2pqz s ASN 98 Cb -0.15 -0.04 0.00 0.00 -0.02 0.00 0.00 41.25 41.04 2pqz s ASN 98 CO 0.12 -0.08 0.00 2.22 -2.57 0.00 0.00 177.10 176.79