#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1upj s GLN 2 N 0.00 4.10 -0.14 0.54 0.74 -1.26 -5.08 119.66 118.56 1upj s GLN 2 Ca 0.00 0.59 -0.02 0.00 0.05 0.00 0.00 55.36 55.99 1upj s GLN 2 Cb 0.00 -3.25 0.04 0.00 1.10 0.00 0.00 33.01 30.91 1upj s GLN 2 CO 0.00 0.62 0.00 0.42 -0.55 0.00 0.00 175.29 175.79 1upj s ILE 3 N -0.97 0.58 0.73 -2.34 1.01 -1.26 -5.15 121.20 113.81 1upj s ILE 3 Ca 0.27 -0.29 -0.11 0.00 0.00 0.00 0.00 60.65 60.52 1upj s ILE 3 Cb -0.18 -0.88 0.03 0.00 0.01 0.00 0.00 42.46 41.44 1upj s ILE 3 CO 0.16 0.06 1.07 0.42 0.00 0.00 0.00 174.94 176.65 1upj s THR 4 N 1.86 3.75 -1.02 2.92 -4.23 -1.26 -5.03 115.64 112.63 1upj s THR 4 Ca 0.02 0.57 0.18 0.00 -1.18 0.00 0.00 61.69 61.27 1upj s THR 4 Cb -0.15 -3.21 0.67 0.00 1.34 0.00 0.00 72.50 71.15 1upj s THR 4 CO -0.07 -0.74 1.58 0.18 -0.54 0.00 0.00 174.62 175.03 1upj n LEU 5 N -3.29 4.54 0.21 4.79 4.77 -1.26 -4.45 117.00 122.32 1upj n LEU 5 Ca 0.08 -2.46 0.06 0.00 -0.03 0.00 0.00 56.01 53.66 1upj n LEU 5 Cb 0.53 -0.55 0.48 0.00 -2.33 0.00 0.00 43.42 41.56 1upj n LEU 5 CO 0.55 0.79 0.81 -0.50 -1.33 0.00 0.00 177.39 177.72 1upj h TRP 6 N 3.70 0.00 -3.59 -1.77 4.06 -2.07 -3.43 115.95 112.85 1upj h TRP 6 Ca 0.00 0.00 -0.38 0.00 2.06 0.00 0.00 58.89 60.57 1upj h TRP 6 Cb 1.39 0.00 -0.18 0.00 -1.00 0.00 0.00 29.16 29.38 1upj h TRP 6 CO 0.70 0.27 -0.75 -0.65 -3.56 0.00 0.00 178.44 174.45 1upj s GLN 7 N -4.16 0.98 -0.01 0.49 -0.21 -1.26 -5.11 119.66 110.37 1upj s GLN 7 Ca -0.02 -1.24 -0.38 0.00 0.02 0.00 0.00 55.36 53.74 1upj s GLN 7 Cb 0.14 -0.79 -0.16 0.00 1.00 0.00 0.00 33.01 33.20 1upj s GLN 7 CO 0.67 0.14 1.47 0.54 -2.12 0.00 0.00 175.29 175.99 1upj n ARG 8 N 0.47 1.20 -2.09 2.91 1.74 -1.26 -4.86 116.66 114.78 1upj n ARG 8 Ca -0.15 0.43 -0.36 0.00 -0.77 0.00 0.00 57.85 57.00 1upj n ARG 8 Cb 0.57 -2.10 -0.04 0.00 -1.02 0.00 0.00 32.46 29.88 1upj n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1upj n PRO 9 N 3.40 2.22 -3.45 5.56 -0.04 -1.26 -4.95 135.00 136.48 1upj n PRO 9 Ca 0.21 -2.67 -0.36 0.00 -0.04 0.00 0.00 63.50 60.64 1upj n PRO 9 Cb 0.18 -3.51 -0.06 0.00 -0.04 0.00 0.00 33.50 30.07 1upj n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1upj s LEU 10 N 6.77 4.37 -0.13 1.53 1.43 -1.26 -1.35 118.68 130.05 1upj s LEU 10 Ca 0.60 0.98 -0.13 0.00 -1.03 0.00 0.00 54.13 54.55 1upj s LEU 10 Cb 0.04 -3.05 0.03 0.00 0.03 0.00 0.00 46.19 43.24 1upj s LEU 10 CO 0.10 0.17 0.36 0.54 0.23 0.00 0.00 176.35 177.75 1upj s VAL 11 N -1.36 0.01 -0.61 -1.59 0.11 -0.53 -4.94 120.40 111.48 1upj s VAL 11 Ca 0.34 -0.04 -0.28 0.00 -2.93 0.00 0.00 61.98 59.06 1upj s VAL 11 Cb -0.15 -0.53 0.03 0.00 -1.53 0.00 0.00 36.38 34.20 1upj s VAL 11 CO 0.18 -0.02 1.27 -0.89 -3.33 0.00 0.00 175.10 172.30 1upj s THR 12 N 0.05 3.89 0.11 5.04 2.01 -1.26 -0.25 115.64 125.23 1upj s THR 12 Ca -0.01 0.74 -0.11 0.00 0.31 0.00 0.00 61.69 62.62 1upj s THR 12 Cb -0.03 -4.71 -0.06 0.00 0.01 0.00 0.00 72.50 67.72 1upj s THR 12 CO 0.01 -1.42 0.45 0.27 -0.69 0.00 0.00 174.62 173.24 1upj s ILE 13 N 5.41 5.02 -0.16 1.82 -4.36 0.03 -3.04 121.20 125.92 1upj s ILE 13 Ca 0.43 0.52 -0.01 0.00 -0.26 0.00 0.00 60.65 61.34 1upj s ILE 13 Cb -0.08 -3.66 -0.01 0.00 1.25 0.00 0.00 42.46 39.96 1upj s ILE 13 CO 0.23 0.23 -0.12 -0.75 0.24 0.00 0.00 174.94 174.77 1upj s LYS 14 N -2.04 3.30 -0.14 0.37 2.20 0.16 -2.33 119.74 121.27 1upj s LYS 14 Ca 0.36 -0.70 -0.04 0.00 -0.36 0.00 0.00 55.97 55.23 1upj s LYS 14 Cb -0.14 -2.71 0.06 0.00 -1.51 0.00 0.00 37.83 33.53 1upj s LYS 14 CO 0.19 0.03 0.12 -1.50 -0.36 0.00 0.00 175.35 173.83 1upj s ILE 15 N 0.81 -0.16 -0.95 5.43 1.10 0.67 -1.57 121.20 126.53 1upj s ILE 15 Ca -0.04 0.04 -0.06 0.00 -0.51 0.00 0.00 60.65 60.08 1upj s ILE 15 Cb -0.15 -0.47 0.01 0.00 0.15 0.00 0.00 42.46 42.00 1upj s ILE 15 CO 0.00 -0.11 0.75 0.61 -2.11 0.00 0.00 174.94 174.08 1upj n GLY 16 N 5.30 -0.08 2.27 1.50 0.00 -1.26 -2.34 105.19 110.58 1upj n GLY 16 Ca -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 46.02 45.91 1upj n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1upj n GLY 17 N -1.50 0.44 3.30 -0.02 0.00 -1.26 -4.95 105.19 101.20 1upj n GLY 17 Ca -0.01 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.77 1upj n GLY 17 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1upj s GLN 18 N -0.35 1.17 0.05 1.61 -2.07 -0.99 -5.15 119.66 113.93 1upj s GLN 18 Ca 0.00 -1.21 -0.19 0.00 -1.82 0.00 0.00 55.36 52.14 1upj s GLN 18 Cb 0.00 -1.44 -0.06 0.00 -1.09 0.00 0.00 33.01 30.42 1upj s GLN 18 CO 0.00 0.33 0.56 -0.51 -1.32 0.00 0.00 175.29 174.35 1upj s LEU 19 N -2.01 4.49 0.16 2.60 1.43 -1.26 -0.24 118.68 123.85 1upj s LEU 19 Ca 0.08 1.21 -0.23 0.00 -1.03 0.00 0.00 54.13 54.17 1upj s LEU 19 Cb -0.10 -2.88 0.07 0.00 0.03 0.00 0.00 46.19 43.31 1upj s LEU 19 CO 0.05 0.23 0.60 -0.54 0.23 0.00 0.00 176.35 176.92 1upj s LYS 20 N -0.85 1.29 0.21 1.70 1.02 -0.98 -5.01 119.74 117.12 1upj s LYS 20 Ca 0.29 -0.50 0.06 0.00 0.02 0.00 0.00 55.97 55.85 1upj s LYS 20 Cb -0.19 0.59 -0.04 0.00 -0.52 0.00 0.00 37.83 37.67 1upj s LYS 20 CO 0.18 -0.57 0.16 -1.21 -0.92 0.00 0.00 175.35 173.00 1upj s GLU 21 N -3.76 2.90 -0.03 1.68 2.02 -1.26 -0.79 118.70 119.46 1upj s GLU 21 Ca 0.01 -0.97 -0.27 0.00 0.02 0.00 0.00 54.97 53.76 1upj s GLU 21 Cb -0.01 -2.59 0.06 0.00 0.10 0.00 0.00 34.13 31.68 1upj s GLU 21 CO -0.12 0.44 0.58 0.00 0.02 0.00 0.00 175.26 176.18 1upj s ALA 22 N -1.95 -1.51 -0.28 5.21 0.00 0.65 -4.73 121.76 119.15 1upj s ALA 22 Ca 0.32 1.03 -0.18 0.00 0.00 0.00 0.00 51.96 53.12 1upj s ALA 22 Cb -0.09 0.06 -0.02 0.00 0.00 0.00 0.00 23.12 23.07 1upj s ALA 22 CO 0.24 -0.36 0.53 -1.17 0.00 0.00 0.00 175.76 174.99 1upj s LEU 23 N -1.31 4.10 -0.35 0.00 0.20 0.47 -1.45 118.68 120.33 1upj s LEU 23 Ca -0.11 0.44 -0.28 0.00 0.69 0.00 0.00 54.13 54.87 1upj s LEU 23 Cb -0.01 -2.67 -0.04 0.00 -0.43 0.00 0.00 46.19 43.04 1upj s LEU 23 CO 0.07 -0.33 2.03 -0.76 -0.29 0.00 0.00 176.35 177.07 1upj s LEU 24 N 2.36 3.44 -0.39 -0.68 1.02 -0.46 -1.89 118.68 122.09 1upj s LEU 24 Ca 0.21 1.33 0.04 0.00 0.02 0.00 0.00 54.13 55.73 1upj s LEU 24 Cb -0.15 -3.24 0.11 0.00 0.02 0.00 0.00 46.19 42.93 1upj s LEU 24 CO 0.10 -2.05 0.12 -0.62 0.02 0.00 0.00 176.35 173.92 1upj s ASP 25 N 7.95 4.56 0.00 2.29 -1.08 -0.64 -4.86 116.67 124.89 1upj s ASP 25 Ca 0.87 -2.37 0.21 0.00 -0.52 0.00 0.00 52.55 50.75 1upj s ASP 25 Cb -0.24 -1.56 1.07 0.00 -1.46 0.00 0.00 42.92 40.73 1upj s ASP 25 CO 0.31 -0.34 1.68 0.35 0.52 0.00 0.00 175.17 177.69 1upj n THR 26 N 3.96 0.34 0.14 1.71 -2.24 -1.26 -2.94 114.28 113.99 1upj n THR 26 Ca 0.04 0.08 0.09 0.00 -2.27 0.00 0.00 64.05 61.99 1upj n THR 26 Cb 0.39 -0.74 0.05 0.00 -2.10 0.00 0.00 70.33 67.94 1upj n THR 26 CO 0.00 0.00 0.00 1.23 -0.57 0.00 0.00 175.07 175.73 1upj h GLY 27 N 3.50 0.00 -6.82 3.38 0.00 -1.94 -3.46 103.07 97.72 1upj h GLY 27 Ca 0.00 0.00 -0.61 0.00 0.00 0.00 0.00 47.33 46.72 1upj h GLY 27 CO 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 176.54 176.32 1upj s ALA 28 N -3.20 3.57 0.13 3.60 0.00 -1.15 -4.99 121.76 119.71 1upj s ALA 28 Ca 0.02 -0.67 -0.14 0.00 0.00 0.00 0.00 51.96 51.17 1upj s ALA 28 Cb 0.08 -2.66 -0.03 0.00 0.00 0.00 0.00 23.12 20.51 1upj s ALA 28 CO 0.75 -0.47 1.54 -0.44 0.00 0.00 0.00 175.76 177.14 1upj h ASP 29 N 7.74 0.77 -1.97 0.00 3.32 -1.88 0.25 116.42 124.65 1upj h ASP 29 Ca -0.34 -0.36 -0.53 0.00 0.02 0.00 0.00 57.03 55.83 1upj h ASP 29 Cb 1.16 -0.21 -0.07 0.00 0.22 0.00 0.00 39.33 40.44 1upj h ASP 29 CO 0.68 0.94 -0.53 -1.81 -1.72 0.00 0.00 179.24 176.80 1upj s ASP 30 N -6.36 4.91 -0.23 6.45 1.01 -1.26 -1.77 116.67 119.41 1upj s ASP 30 Ca -0.13 -0.62 -0.13 0.00 0.71 0.00 0.00 52.55 52.38 1upj s ASP 30 Cb 0.10 -0.89 -0.04 0.00 1.01 0.00 0.00 42.92 43.10 1upj s ASP 30 CO 0.81 -0.23 0.28 -0.89 0.21 0.00 0.00 175.17 175.36 1upj s THR 31 N -2.34 5.27 -0.08 -1.27 2.01 -1.26 -3.16 115.64 114.81 1upj s THR 31 Ca 0.37 0.43 0.02 0.00 0.31 0.00 0.00 61.69 62.82 1upj s THR 31 Cb -0.05 -3.61 0.01 0.00 0.01 0.00 0.00 72.50 68.86 1upj s THR 31 CO 0.23 0.27 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.60 1upj s VAL 32 N 1.37 1.32 0.08 3.82 1.01 -0.88 -1.66 120.40 125.46 1upj s VAL 32 Ca 0.13 -0.58 0.09 0.00 0.00 0.00 0.00 61.98 61.62 1upj s VAL 32 Cb -0.14 -1.19 -0.03 0.00 0.00 0.00 0.00 36.38 35.01 1upj s VAL 32 CO 0.07 0.40 -0.23 -0.76 0.00 0.00 0.00 175.10 174.57 1upj s LEU 33 N 0.67 2.25 1.05 3.92 1.43 -0.41 -0.77 118.68 126.82 1upj s LEU 33 Ca -0.14 -0.64 -0.16 0.00 -1.03 0.00 0.00 54.13 52.16 1upj s LEU 33 Cb -0.16 -1.06 0.09 0.00 0.03 0.00 0.00 46.19 45.10 1upj s LEU 33 CO 0.04 0.15 0.26 -1.84 0.23 0.00 0.00 176.35 175.19 1upj n GLU 34 N 1.36 -1.14 -1.67 1.70 0.28 -1.24 -1.46 120.64 118.46 1upj n GLU 34 Ca -0.18 -0.30 -0.42 0.00 -0.16 0.00 0.00 57.16 56.10 1upj n GLU 34 Cb 0.53 -1.81 -0.03 0.00 1.43 0.00 0.00 31.44 31.56 1upj n GLU 34 CO 0.00 0.00 0.00 -1.21 -0.16 0.00 0.00 177.13 175.76 1upj s GLU 35 N -3.62 4.14 0.07 3.44 0.41 -1.08 -4.53 118.70 117.52 1upj s GLU 35 Ca 0.57 2.62 -0.26 0.00 -0.41 0.00 0.00 54.97 57.50 1upj s GLU 35 Cb -0.17 -4.03 0.07 0.00 -1.78 0.00 0.00 34.13 28.22 1upj s GLU 35 CO 0.66 -0.93 0.61 0.00 -0.49 0.00 0.00 175.26 175.11 1upj s MET 36 N 4.06 1.16 -0.20 1.61 0.23 -1.26 -5.08 119.30 119.82 1upj s MET 36 Ca 0.87 -0.18 -0.24 0.00 -1.03 0.00 0.00 55.69 55.11 1upj s MET 36 Cb -0.44 0.54 -0.02 0.00 -1.53 0.00 0.00 34.83 33.38 1upj s MET 36 CO 0.41 -0.45 0.76 -1.54 -2.03 0.00 0.00 175.02 172.17 1upj s SER 37 N -2.08 6.83 -0.02 -1.18 1.04 -1.26 -5.04 113.70 111.98 1upj s SER 37 Ca -0.04 1.02 0.03 0.00 0.48 0.00 0.00 55.95 57.44 1upj s SER 37 Cb -0.01 -2.41 -0.00 0.00 0.10 0.00 0.00 66.02 63.70 1upj s SER 37 CO -0.03 -0.38 -0.11 -0.76 0.98 0.00 0.00 173.24 172.94 1upj s LEU 38 N 2.23 1.88 0.73 2.42 1.43 -1.26 -4.91 118.68 121.20 1upj s LEU 38 Ca 0.34 -0.22 -0.11 0.00 -1.03 0.00 0.00 54.13 53.12 1upj s LEU 38 Cb -0.16 -0.62 0.03 0.00 0.03 0.00 0.00 46.19 45.47 1upj s LEU 38 CO 0.11 0.10 1.07 -2.16 0.23 0.00 0.00 176.35 175.70 1upj s PRO 39 N 0.03 2.61 0.43 1.29 0.04 -1.26 -4.95 135.00 133.18 1upj s PRO 39 Ca -0.01 0.89 0.00 0.00 0.04 0.00 0.00 61.00 61.92 1upj s PRO 39 Cb -0.08 -1.96 0.00 0.00 0.04 0.00 0.00 34.50 32.51 1upj s PRO 39 CO 0.00 -1.32 0.00 0.41 0.04 0.00 0.00 177.00 176.14 1upj n GLY 40 N -1.92 -1.81 3.94 0.56 0.00 -1.26 -5.00 105.19 99.69 1upj n GLY 40 Ca 0.07 -1.82 -0.25 0.00 0.00 0.00 0.00 46.02 44.02 1upj n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1upj s ARG 41 N 0.00 3.51 0.21 1.61 0.52 -1.26 -5.13 118.95 118.40 1upj s ARG 41 Ca 0.00 -0.38 -0.07 0.00 -0.52 0.00 0.00 55.73 54.76 1upj s ARG 41 Cb 0.00 -2.78 -0.02 0.00 0.52 0.00 0.00 34.95 32.67 1upj s ARG 41 CO 0.00 0.32 0.28 1.67 0.02 0.00 0.00 175.30 177.59 1upj s TRP 42 N -2.03 0.71 -0.04 -0.53 1.48 -1.26 -4.60 118.94 112.66 1upj s TRP 42 Ca 0.39 -1.02 0.05 0.00 -1.06 0.00 0.00 56.10 54.46 1upj s TRP 42 Cb -0.10 -0.19 -0.01 0.00 -1.16 0.00 0.00 33.47 32.01 1upj s TRP 42 CO 0.31 -0.77 -0.21 0.15 -4.06 0.00 0.00 176.95 172.37 1upj s LYS 43 N -4.07 2.02 0.09 3.25 1.02 -1.01 -4.90 119.74 116.14 1upj s LYS 43 Ca 0.28 -0.75 -0.31 0.00 0.02 0.00 0.00 55.97 55.21 1upj s LYS 43 Cb 0.04 -1.78 -0.08 0.00 -0.52 0.00 0.00 37.83 35.49 1upj s LYS 43 CO 0.08 0.34 1.47 -1.25 -0.92 0.00 0.00 175.35 175.08 1upj s PRO 44 N -0.17 4.27 0.09 -1.68 0.04 -1.26 -0.25 135.00 136.05 1upj s PRO 44 Ca -0.01 2.15 -0.04 0.00 0.04 0.00 0.00 61.00 63.14 1upj s PRO 44 Cb -0.11 -3.37 -0.03 0.00 0.04 0.00 0.00 34.50 31.03 1upj s PRO 44 CO 0.02 -0.55 0.08 0.21 0.04 0.00 0.00 177.00 176.80 1upj s LYS 45 N 1.69 0.80 -0.03 4.56 2.20 0.26 -4.90 119.74 124.31 1upj s LYS 45 Ca 0.67 -1.20 0.02 0.00 -0.36 0.00 0.00 55.97 55.10 1upj s LYS 45 Cb -0.37 0.27 0.01 0.00 -1.51 0.00 0.00 37.83 36.22 1upj s LYS 45 CO 0.30 -0.22 -0.10 -1.64 -0.36 0.00 0.00 175.35 173.34 1upj s MET 46 N -3.94 1.09 0.21 4.03 -1.94 -1.26 0.18 119.30 117.67 1upj s MET 46 Ca 0.12 -0.32 0.08 0.00 -1.71 0.00 0.00 55.69 53.85 1upj s MET 46 Cb 0.07 -1.00 -0.05 0.00 2.01 0.00 0.00 34.83 35.86 1upj s MET 46 CO -0.06 0.10 -0.15 0.96 -0.01 0.00 0.00 175.02 175.85 1upj s ILE 47 N 0.30 1.78 0.10 2.53 -4.36 -0.76 -4.97 121.20 115.82 1upj s ILE 47 Ca -0.05 -2.21 0.07 0.00 -0.26 0.00 0.00 60.65 58.20 1upj s ILE 47 Cb -0.10 -2.05 -0.04 0.00 1.25 0.00 0.00 42.46 41.52 1upj s ILE 47 CO 0.01 -0.57 -0.12 -0.83 0.24 0.00 0.00 174.94 173.67 1upj s GLY 48 N -3.30 1.76 0.02 6.27 0.00 -1.26 -0.57 107.32 110.24 1upj s GLY 48 Ca 0.23 -1.25 0.00 0.00 0.00 0.00 0.00 44.72 43.69 1upj s GLY 48 CO 0.07 -1.22 0.02 0.61 0.00 0.00 0.00 173.10 172.58 1upj n GLY 49 N 0.80 3.65 0.23 0.20 0.00 -0.21 -5.00 105.19 104.87 1upj n GLY 49 Ca -0.14 -1.57 -0.07 0.00 0.00 0.00 0.00 46.02 44.24 1upj n GLY 49 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1upj h ILE 50 N 1.05 0.00 -0.60 -0.61 1.08 -2.03 -2.86 117.51 113.54 1upj h ILE 50 Ca -0.01 0.00 0.03 0.00 -0.39 0.00 0.00 64.86 64.49 1upj h ILE 50 Cb 0.06 0.00 -0.04 0.00 -3.07 0.00 0.00 36.82 33.77 1upj h ILE 50 CO 0.02 0.00 0.36 1.23 -0.69 0.00 0.00 178.15 179.07 1upj h GLY 51 N -0.17 0.85 0.00 5.37 0.00 -2.03 -3.48 103.07 103.61 1upj h GLY 51 Ca 0.05 -0.27 0.00 0.00 0.00 0.00 0.00 47.33 47.10 1upj h GLY 51 CO -0.34 0.22 0.00 0.61 0.00 0.00 0.00 176.54 177.03 1upj n GLY 52 N -1.27 -0.46 3.15 4.60 0.00 -1.08 -5.14 105.19 104.99 1upj n GLY 52 Ca 0.05 0.21 -0.21 0.00 0.00 0.00 0.00 46.02 46.07 1upj n GLY 52 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1upj s PHE 53 N 0.00 1.30 0.28 1.61 -0.12 -1.26 -1.04 117.98 118.75 1upj s PHE 53 Ca 0.00 -0.33 0.08 0.00 -0.05 0.00 0.00 56.93 56.63 1upj s PHE 53 Cb 0.00 -0.78 -0.06 0.00 -0.63 0.00 0.00 43.02 41.55 1upj s PHE 53 CO 0.00 0.03 -0.11 0.96 -0.05 0.00 0.00 175.22 176.06 1upj s ILE 54 N -0.75 1.95 -0.16 -4.49 -4.36 0.27 -4.99 121.20 108.65 1upj s ILE 54 Ca 0.03 -2.21 -0.01 0.00 -0.26 0.00 0.00 60.65 58.20 1upj s ILE 54 Cb -0.07 -2.41 -0.01 0.00 1.25 0.00 0.00 42.46 41.22 1upj s ILE 54 CO 0.01 -0.34 -0.10 -0.54 0.24 0.00 0.00 174.94 174.21 1upj s LYS 55 N -3.65 3.36 0.42 0.37 1.02 -1.26 -1.83 119.74 118.17 1upj s LYS 55 Ca 0.29 -0.67 0.07 0.00 0.02 0.00 0.00 55.97 55.68 1upj s LYS 55 Cb 0.01 -2.76 -0.06 0.00 -0.52 0.00 0.00 37.83 34.50 1upj s LYS 55 CO 0.13 0.05 0.06 0.14 -0.92 0.00 0.00 175.35 174.81 1upj s VAL 56 N 0.79 1.99 -0.16 3.17 -7.23 0.47 -4.65 120.40 114.79 1upj s VAL 56 Ca -0.04 -1.91 -0.06 0.00 -1.81 0.00 0.00 61.98 58.15 1upj s VAL 56 Cb -0.15 -2.91 -0.04 0.00 0.56 0.00 0.00 36.38 33.84 1upj s VAL 56 CO 0.01 0.00 0.06 -0.13 -0.31 0.00 0.00 175.10 174.73 1upj s ARG 57 N -3.79 3.75 -0.33 4.82 0.52 -0.37 -0.57 118.95 122.99 1upj s ARG 57 Ca 0.34 -0.33 -0.15 0.00 -0.52 0.00 0.00 55.73 55.07 1upj s ARG 57 Cb 0.07 -3.14 -0.02 0.00 0.52 0.00 0.00 34.95 32.39 1upj s ARG 57 CO 0.18 0.41 0.34 -1.14 0.02 0.00 0.00 175.30 175.11 1upj s GLN 58 N -0.01 3.60 -0.17 3.54 0.74 0.66 -1.00 119.66 127.02 1upj s GLN 58 Ca 0.06 -0.40 -0.05 0.00 0.05 0.00 0.00 55.36 55.01 1upj s GLN 58 Cb -0.12 -3.79 -0.03 0.00 1.10 0.00 0.00 33.01 30.17 1upj s GLN 58 CO 0.01 -0.48 0.01 0.71 -0.55 0.00 0.00 175.29 174.99 1upj s TYR 59 N 1.98 3.13 0.09 1.67 1.51 -0.23 -2.40 117.35 123.09 1upj s TYR 59 Ca 0.11 -0.15 0.03 0.00 -1.01 0.00 0.00 57.07 56.06 1upj s TYR 59 Cb -0.17 -2.03 -0.04 0.00 -0.11 0.00 0.00 41.96 39.62 1upj s TYR 59 CO 0.11 0.03 0.08 -0.51 -1.11 0.00 0.00 175.55 174.16 1upj s ASP 60 N 0.43 5.50 -1.46 2.29 1.11 -1.26 0.10 116.67 123.38 1upj s ASP 60 Ca -0.00 -0.03 -0.08 0.00 0.18 0.00 0.00 52.55 52.61 1upj s ASP 60 Cb -0.13 -1.46 0.03 0.00 1.07 0.00 0.00 42.92 42.42 1upj s ASP 60 CO 0.02 0.16 0.85 0.00 1.18 0.00 0.00 175.17 177.37 1upj n GLN 61 N 0.36 -5.85 -3.00 8.23 6.02 -1.20 -4.92 117.38 117.01 1upj n GLN 61 Ca -0.09 0.78 -0.41 0.00 -0.01 0.00 0.00 57.00 57.28 1upj n GLN 61 Cb 0.52 -5.70 -0.05 0.00 1.02 0.00 0.00 30.24 26.03 1upj n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1upj s ILE 62 N -3.22 4.89 0.06 5.09 -1.09 -1.05 -4.86 121.20 121.03 1upj s ILE 62 Ca 0.47 1.27 -0.30 0.00 -2.23 0.00 0.00 60.65 59.86 1upj s ILE 62 Cb -0.22 -4.04 -0.05 0.00 -1.58 0.00 0.00 42.46 36.57 1upj s ILE 62 CO 0.58 -0.07 1.14 -0.22 -1.23 0.00 0.00 174.94 175.14 1upj s LEU 63 N 2.71 4.38 -0.06 2.97 2.96 -1.26 -2.36 118.68 128.02 1upj s LEU 63 Ca 0.30 1.94 0.01 0.00 -0.22 0.00 0.00 54.13 56.16 1upj s LEU 63 Cb -0.15 -3.58 0.02 0.00 0.50 0.00 0.00 46.19 42.98 1upj s LEU 63 CO 0.09 -0.40 -0.07 -0.63 -1.32 0.00 0.00 176.35 174.02 1upj s ILE 64 N 0.94 0.75 -0.39 6.68 1.01 -0.15 -4.47 121.20 125.57 1upj s ILE 64 Ca 0.56 -0.22 -0.14 0.00 0.00 0.00 0.00 60.65 60.85 1upj s ILE 64 Cb -0.27 -0.76 0.01 0.00 0.01 0.00 0.00 42.46 41.45 1upj s ILE 64 CO 0.29 0.28 0.29 -1.61 0.00 0.00 0.00 174.94 174.19 1upj s GLU 65 N 1.05 3.11 -0.08 2.79 2.02 -0.61 -2.69 118.70 124.29 1upj s GLU 65 Ca -0.08 -0.92 -0.14 0.00 0.02 0.00 0.00 54.97 53.84 1upj s GLU 65 Cb -0.14 -3.94 -0.05 0.00 0.10 0.00 0.00 34.13 30.10 1upj s GLU 65 CO -0.00 -0.67 0.36 0.42 0.02 0.00 0.00 175.26 175.38 1upj s ILE 66 N 1.69 5.19 0.00 -1.63 1.09 -0.54 0.39 121.20 127.38 1upj s ILE 66 Ca 0.05 0.71 0.00 0.00 -1.10 0.00 0.00 60.65 60.31 1upj s ILE 66 Cb -0.19 -3.68 0.00 0.00 -1.06 0.00 0.00 42.46 37.54 1upj s ILE 66 CO 0.10 0.48 0.00 0.00 -0.10 0.00 0.00 174.94 175.42 1upj n GLY 68 N -0.60 0.74 3.87 0.00 0.00 -1.26 -5.06 105.19 102.88 1upj n GLY 68 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 1upj n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1upj s HIS 69 N -2.41 3.55 0.27 1.61 4.02 0.61 -5.08 115.29 117.86 1upj s HIS 69 Ca 0.00 0.44 -0.15 0.00 1.02 0.00 0.00 55.06 56.37 1upj s HIS 69 Cb 0.00 -1.89 -0.08 0.00 -1.02 0.00 0.00 32.58 29.59 1upj s HIS 69 CO 0.00 0.69 0.70 0.15 1.02 0.00 0.00 174.74 177.29 1upj s LYS 70 N -1.35 4.04 -0.15 1.40 1.02 -1.26 -1.47 119.74 121.96 1upj s LYS 70 Ca 0.19 0.65 -0.29 0.00 0.02 0.00 0.00 55.97 56.54 1upj s LYS 70 Cb -0.12 -2.60 0.10 0.00 -0.52 0.00 0.00 37.83 34.69 1upj s LYS 70 CO 0.09 0.26 0.86 0.00 -0.92 0.00 0.00 175.35 175.64 1upj s ALA 71 N -1.81 -1.87 -0.21 5.17 0.00 -1.09 -4.73 121.76 117.21 1upj s ALA 71 Ca 0.49 1.58 -0.04 0.00 0.00 0.00 0.00 51.96 53.99 1upj s ALA 71 Cb -0.12 -0.61 0.07 0.00 0.00 0.00 0.00 23.12 22.46 1upj s ALA 71 CO 0.19 -0.32 0.09 0.42 0.00 0.00 0.00 175.76 176.13 1upj s ILE 72 N -0.81 0.09 0.00 0.00 1.01 -1.26 -0.98 121.20 119.25 1upj s ILE 72 Ca -0.04 -0.44 -0.00 0.00 0.00 0.00 0.00 60.65 60.17 1upj s ILE 72 Cb -0.01 -0.81 0.00 0.00 0.01 0.00 0.00 42.46 41.65 1upj s ILE 72 CO 0.03 -0.38 0.00 0.61 0.00 0.00 0.00 174.94 175.20 1upj n GLY 73 N 5.20 2.77 3.70 6.18 0.00 -1.00 -4.83 105.19 117.22 1upj n GLY 73 Ca -0.07 -1.26 -0.42 0.00 0.00 0.00 0.00 46.02 44.27 1upj n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1upj s THR 74 N -2.61 4.85 -0.19 2.61 2.01 -1.26 -2.52 115.64 118.54 1upj s THR 74 Ca 0.00 1.96 0.01 0.00 0.31 0.00 0.00 61.69 63.97 1upj s THR 74 Cb -0.00 -4.28 0.02 0.00 0.01 0.00 0.00 72.50 68.26 1upj s THR 74 CO 0.00 0.09 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.15 1upj s VAL 75 N 1.52 2.02 -0.21 3.82 1.01 0.12 -4.47 120.40 124.20 1upj s VAL 75 Ca 0.48 -0.99 -0.19 0.00 0.00 0.00 0.00 61.98 61.28 1upj s VAL 75 Cb -0.19 -1.87 -0.03 0.00 0.00 0.00 0.00 36.38 34.29 1upj s VAL 75 CO 0.21 0.47 0.54 -0.76 0.00 0.00 0.00 175.10 175.56 1upj s LEU 76 N 1.29 4.13 -0.18 3.92 1.43 -0.66 -1.07 118.68 127.53 1upj s LEU 76 Ca 0.03 0.68 -0.03 0.00 -1.03 0.00 0.00 54.13 53.78 1upj s LEU 76 Cb -0.14 -2.74 -0.01 0.00 0.03 0.00 0.00 46.19 43.33 1upj s LEU 76 CO -0.12 -0.22 -0.06 -0.69 0.23 0.00 0.00 176.35 175.49 1upj s VAL 77 N 1.82 3.40 0.00 -1.59 1.01 -0.17 -1.29 120.40 123.57 1upj s VAL 77 Ca 0.24 -0.51 0.00 0.00 0.00 0.00 0.00 61.98 61.72 1upj s VAL 77 Cb -0.15 -2.51 0.00 0.00 0.00 0.00 0.00 36.38 33.72 1upj s VAL 77 CO 0.10 0.46 0.00 0.61 0.00 0.00 0.00 175.10 176.27 1upj n GLY 78 N 4.23 1.95 2.26 4.51 0.00 -0.54 -1.23 105.19 116.37 1upj n GLY 78 Ca -0.18 -0.60 -0.34 0.00 0.00 0.00 0.00 46.02 44.91 1upj n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1upj n PRO 79 N 0.00 3.40 -3.70 1.61 -0.04 -1.26 -2.63 135.00 132.37 1upj n PRO 79 Ca 0.00 -2.01 -0.29 0.00 -0.04 0.00 0.00 63.50 61.17 1upj n PRO 79 Cb 0.00 -2.63 -0.04 0.00 -0.04 0.00 0.00 33.50 30.79 1upj n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1upj s THR 80 N 1.80 5.21 0.16 0.52 -1.32 -1.26 -5.00 115.64 115.75 1upj s THR 80 Ca 0.69 -0.27 0.09 0.00 -1.21 0.00 0.00 61.69 60.99 1upj s THR 80 Cb 0.21 -3.70 -0.12 0.00 -1.51 0.00 0.00 72.50 67.38 1upj s THR 80 CO -0.05 -0.10 1.42 1.55 -2.21 0.00 0.00 174.62 175.23 1upj h PRO 81 N 2.27 0.00 -5.09 7.08 0.13 -1.98 -3.42 132.00 130.98 1upj h PRO 81 Ca -0.47 0.00 -0.36 0.00 -0.87 0.00 0.00 66.00 64.30 1upj h PRO 81 Cb 1.18 0.00 -0.20 0.00 0.13 0.00 0.00 31.00 32.11 1upj h PRO 81 CO 0.70 0.82 -0.76 0.08 -0.23 0.00 0.00 178.00 178.61 1upj s VAL 82 N -3.07 0.97 -0.43 1.56 1.01 -1.26 -5.03 120.40 114.15 1upj s VAL 82 Ca 0.00 -1.40 -0.27 0.00 0.00 0.00 0.00 61.98 60.32 1upj s VAL 82 Cb 0.11 -1.11 0.02 0.00 0.00 0.00 0.00 36.38 35.40 1upj s VAL 82 CO 0.79 -0.37 0.99 0.20 0.00 0.00 0.00 175.10 176.72 1upj s ASN 83 N -1.98 6.61 -0.25 3.32 0.01 -1.26 -4.57 114.94 116.83 1upj s ASN 83 Ca -0.00 0.40 -0.10 0.00 -0.71 0.00 0.00 52.86 52.45 1upj s ASN 83 Cb -0.07 -2.49 -0.05 0.00 0.41 0.00 0.00 41.25 39.05 1upj s ASN 83 CO 0.01 -1.04 0.15 -0.63 -1.51 0.00 0.00 177.10 174.08 1upj s ILE 84 N 3.86 5.13 -0.32 0.60 -1.09 0.05 0.18 121.20 129.61 1upj s ILE 84 Ca 0.41 0.10 -0.05 0.00 -2.23 0.00 0.00 60.65 58.88 1upj s ILE 84 Cb -0.10 -3.41 0.04 0.00 -1.58 0.00 0.00 42.46 37.41 1upj s ILE 84 CO 0.25 0.31 0.07 -0.63 -1.23 0.00 0.00 174.94 173.71 1upj s ILE 85 N 1.38 3.57 0.00 2.92 -1.09 -0.79 -2.08 121.20 125.11 1upj s ILE 85 Ca 0.07 -1.10 0.00 0.00 -2.23 0.00 0.00 60.65 57.38 1upj s ILE 85 Cb -0.15 -2.98 0.00 0.00 -1.58 0.00 0.00 42.46 37.75 1upj s ILE 85 CO 0.07 -0.09 0.00 0.61 -1.23 0.00 0.00 174.94 174.30 1upj n GLY 86 N 4.77 2.36 0.34 6.18 0.00 -1.19 -1.62 105.19 116.04 1upj n GLY 86 Ca -0.13 -2.15 0.17 0.00 0.00 0.00 0.00 46.02 43.91 1upj n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1upj h ARG 87 N 0.00 0.00 -0.85 1.61 3.08 -0.49 -1.78 114.38 115.95 1upj h ARG 87 Ca -0.00 0.00 0.08 0.00 0.07 0.00 0.00 59.98 60.13 1upj h ARG 87 Cb 0.01 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 30.00 1upj h ARG 87 CO 0.00 0.00 0.55 -2.95 -1.07 0.00 0.00 179.97 176.50 1upj h ASN 88 N 0.00 0.78 0.05 7.04 -1.07 -1.61 -3.18 115.58 117.59 1upj h ASN 88 Ca 0.15 0.01 -0.37 0.00 0.07 0.00 0.00 56.30 56.17 1upj h ASN 88 Cb 0.66 -0.15 -0.05 0.00 -2.07 0.00 0.00 38.32 36.71 1upj h ASN 88 CO -0.00 0.48 -2.16 0.18 0.07 0.00 0.00 177.43 176.00 1upj n LEU 89 N -4.51 2.58 -0.41 6.14 4.77 -0.70 -4.41 117.00 120.47 1upj n LEU 89 Ca 0.14 0.12 0.35 0.00 -0.03 0.00 0.00 56.01 56.58 1upj n LEU 89 Cb 0.27 -0.99 0.58 0.00 -2.33 0.00 0.00 43.42 40.95 1upj n LEU 89 CO 0.32 0.78 1.04 0.18 -1.33 0.00 0.00 177.39 178.38 1upj n LEU 90 N -3.62 0.16 0.10 2.23 4.77 -1.00 -1.24 117.00 118.41 1upj n LEU 90 Ca -0.40 1.14 -0.15 0.00 -0.03 0.00 0.00 56.01 56.57 1upj n LEU 90 Cb 0.96 -0.56 -0.13 0.00 -2.33 0.00 0.00 43.42 41.36 1upj n LEU 90 CO 0.28 -1.23 -0.01 0.71 -1.33 0.00 0.00 177.39 175.81 1upj h THR 91 N 0.00 1.51 -0.16 -5.08 1.35 -1.76 -0.06 112.91 108.71 1upj h THR 91 Ca 0.74 -3.04 -0.00 0.00 -0.55 0.00 0.00 66.41 63.56 1upj h THR 91 Cb 2.44 2.90 -0.01 0.00 -1.73 0.00 0.00 68.15 71.75 1upj h THR 91 CO -0.36 0.89 0.09 1.56 -0.25 0.00 0.00 175.52 177.44 1upj h GLN 92 N 0.08 0.22 -0.13 4.72 4.20 -1.40 -2.94 115.11 119.85 1upj h GLN 92 Ca -0.12 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.57 1upj h GLN 92 Cb 1.92 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 29.66 1upj h GLN 92 CO 0.19 0.22 0.00 0.44 -0.67 0.00 0.00 178.83 179.01 1upj n ILE 93 N -4.93 0.17 -2.87 2.54 -5.35 -1.15 -4.88 119.36 102.89 1upj n ILE 93 Ca -0.04 -0.23 -0.09 0.00 -0.27 0.00 0.00 62.75 62.12 1upj n ILE 93 Cb 0.07 0.12 0.03 0.00 -1.74 0.00 0.00 39.64 38.12 1upj n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1upj n GLY 94 N 0.95 0.36 3.77 3.28 0.00 -1.11 -5.06 105.19 107.38 1upj n GLY 94 Ca 0.13 -0.32 -0.38 0.00 0.00 0.00 0.00 46.02 45.45 1upj n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1upj s THR 96 N -1.43 0.26 -0.17 0.00 -4.23 -1.26 -4.81 115.64 104.01 1upj s THR 96 Ca 0.45 -1.73 -0.06 0.00 -1.18 0.00 0.00 61.69 59.18 1upj s THR 96 Cb -0.21 -1.40 -0.04 0.00 1.34 0.00 0.00 72.50 72.19 1upj s THR 96 CO 0.26 -0.93 0.03 -0.76 -0.54 0.00 0.00 174.62 172.68 1upj s LEU 97 N -2.77 3.65 -0.06 4.79 1.43 -1.26 -5.10 118.68 119.35 1upj s LEU 97 Ca 0.05 0.03 0.01 0.00 -1.03 0.00 0.00 54.13 53.20 1upj s LEU 97 Cb 0.06 -1.90 0.02 0.00 0.03 0.00 0.00 46.19 44.39 1upj s LEU 97 CO -0.08 0.19 -0.09 0.20 0.23 0.00 0.00 176.35 176.80 1upj s ASN 98 N 0.24 1.54 0.00 2.29 0.01 -1.26 -5.31 114.94 112.45 1upj s ASN 98 Ca 0.02 -0.24 0.00 0.00 -0.71 0.00 0.00 52.86 51.93 1upj s ASN 98 Cb -0.13 -0.69 0.00 0.00 0.41 0.00 0.00 41.25 40.84 1upj s ASN 98 CO 0.01 -0.02 0.00 2.22 -1.51 0.00 0.00 177.10 177.80