#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1vub n GLN 2 N 0.00 2.46 -0.93 0.03 7.27 -1.26 -2.61 117.38 122.35 1vub n GLN 2 Ca 0.00 0.88 0.00 0.00 0.07 0.00 0.00 57.00 57.95 1vub n GLN 2 Cb 0.00 -2.65 0.00 0.00 2.41 0.00 0.00 30.24 30.00 1vub n GLN 2 CO 0.00 0.00 0.00 1.19 0.07 0.00 0.00 177.06 178.32 1vub n PHE 3 N 2.84 0.00 -3.69 3.69 3.72 0.15 -4.88 117.46 119.29 1vub n PHE 3 Ca 0.13 0.00 -0.37 0.00 -0.05 0.00 0.00 57.45 57.16 1vub n PHE 3 Cb 0.33 -0.48 -0.06 0.00 -0.94 0.00 0.00 39.48 38.34 1vub n PHE 3 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 1vub s LYS 4 N -0.40 3.68 -0.16 -1.08 1.02 -1.07 0.22 119.74 121.94 1vub s LYS 4 Ca 0.00 0.13 -0.08 0.00 0.02 0.00 0.00 55.97 56.04 1vub s LYS 4 Cb 0.00 -3.20 -0.04 0.00 -0.52 0.00 0.00 37.83 34.07 1vub s LYS 4 CO 0.00 0.73 0.13 0.14 -0.92 0.00 0.00 175.35 175.43 1vub s VAL 5 N -1.07 5.40 0.37 3.17 -7.23 -0.06 -1.98 120.40 119.01 1vub s VAL 5 Ca 0.20 0.18 0.06 0.00 -1.81 0.00 0.00 61.98 60.60 1vub s VAL 5 Cb -0.14 -3.40 -0.07 0.00 0.56 0.00 0.00 36.38 33.32 1vub s VAL 5 CO 0.09 0.54 0.03 -0.31 -0.31 0.00 0.00 175.10 175.14 1vub s TYR 6 N -0.37 2.27 0.00 2.82 2.02 -0.30 -0.35 117.35 123.44 1vub s TYR 6 Ca 0.11 -0.80 0.00 0.00 -0.37 0.00 0.00 57.07 56.01 1vub s TYR 6 Cb -0.12 -1.56 0.00 0.00 -0.40 0.00 0.00 41.96 39.88 1vub s TYR 6 CO 0.01 0.25 0.00 2.41 -1.57 0.00 0.00 175.55 176.65 1vub n THR 7 N -0.85 0.00 -0.10 -0.71 -1.04 -1.09 -1.69 114.28 108.82 1vub n THR 7 Ca -0.04 0.00 -0.14 0.00 -2.04 0.00 0.00 64.05 61.84 1vub n THR 7 Cb 0.67 -0.26 -0.05 0.00 -1.82 0.00 0.00 70.33 68.88 1vub n THR 7 CO 0.00 0.00 0.00 -1.22 -0.64 0.00 0.00 175.07 173.21 1vub n TYR 8 N -0.24 0.00 -2.13 -1.42 4.02 -1.26 0.87 117.16 116.99 1vub n TYR 8 Ca 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 57.90 57.86 1vub n TYR 8 Cb 0.00 -0.60 -0.02 0.00 -0.02 0.00 0.00 39.34 38.70 1vub n TYR 8 CO 0.00 0.00 0.00 -2.13 -1.01 0.00 0.00 176.86 173.72 1vub n ARG 15 N -4.36 -3.36 -3.87 -0.72 3.00 -1.26 -4.17 116.66 101.92 1vub n ARG 15 Ca -0.23 2.64 -0.30 0.00 -0.00 0.00 0.00 57.85 59.97 1vub n ARG 15 Cb 0.59 -3.67 -0.04 0.00 0.00 0.00 0.00 32.46 29.34 1vub n ARG 15 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.63 177.12 1vub s LEU 16 N -0.44 4.33 -0.03 6.15 1.02 -1.26 -4.99 118.68 123.46 1vub s LEU 16 Ca -0.13 0.31 -0.20 0.00 0.02 0.00 0.00 54.13 54.13 1vub s LEU 16 Cb 0.01 -3.02 0.04 0.00 0.02 0.00 0.00 46.19 43.24 1vub s LEU 16 CO 0.34 0.10 0.44 0.72 0.02 0.00 0.00 176.35 177.97 1vub s PHE 17 N -1.62 -0.34 -0.22 0.29 -0.12 -0.68 -1.69 117.98 113.59 1vub s PHE 17 Ca 0.36 0.56 -0.09 0.00 -0.05 0.00 0.00 56.93 57.71 1vub s PHE 17 Cb -0.12 0.20 -0.04 0.00 -0.63 0.00 0.00 43.02 42.43 1vub s PHE 17 CO 0.28 -0.47 0.10 0.08 -0.05 0.00 0.00 175.22 175.17 1vub s VAL 18 N -1.28 4.89 -0.22 -2.49 1.01 0.20 -1.15 120.40 121.36 1vub s VAL 18 Ca -0.13 0.01 -0.29 0.00 0.00 0.00 0.00 61.98 61.58 1vub s VAL 18 Cb -0.03 -3.26 -0.01 0.00 0.00 0.00 0.00 36.38 33.08 1vub s VAL 18 CO 0.06 0.38 1.24 -0.62 0.00 0.00 0.00 175.10 176.17 1vub s ASP 19 N 0.98 6.88 0.00 3.32 -1.08 -0.84 -0.82 116.67 125.11 1vub s ASP 19 Ca 0.05 1.49 0.05 0.00 -0.52 0.00 0.00 52.55 53.62 1vub s ASP 19 Cb -0.14 -2.54 0.12 0.00 -1.46 0.00 0.00 42.92 38.90 1vub s ASP 19 CO 0.03 -0.85 0.97 1.33 0.52 0.00 0.00 175.17 177.17 1vub n VAL 20 N 5.64 0.65 -2.97 1.11 0.24 -0.63 0.30 118.33 122.67 1vub n VAL 20 Ca 0.14 -0.82 -0.35 0.00 -2.04 0.00 0.00 64.34 61.27 1vub n VAL 20 Cb 0.46 0.72 -0.06 0.00 -1.47 0.00 0.00 33.84 33.48 1vub n VAL 20 CO 0.00 0.00 0.00 -1.58 -2.14 0.00 0.00 176.83 173.11 1vub s GLN 21 N -0.81 4.27 0.57 7.34 0.74 -1.21 -4.92 119.66 125.64 1vub s GLN 21 Ca 0.10 0.99 -0.20 0.00 0.05 0.00 0.00 55.36 56.29 1vub s GLN 21 Cb 0.06 -2.59 -0.05 0.00 1.10 0.00 0.00 33.01 31.53 1vub s GLN 21 CO 0.08 0.21 1.22 0.45 -0.55 0.00 0.00 175.29 176.70 1vub n SER 22 N 0.11 1.99 0.03 6.67 2.88 -1.26 -3.98 113.62 120.06 1vub n SER 22 Ca 0.02 0.91 0.14 0.00 -1.33 0.00 0.00 58.87 58.61 1vub n SER 22 Cb 0.52 -1.51 0.53 0.00 -0.75 0.00 0.00 64.21 63.00 1vub n SER 22 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1vub n ASP 23 N -1.00 0.27 0.02 -3.46 8.00 -1.26 -3.15 116.55 115.97 1vub n ASP 23 Ca 0.12 0.46 0.12 0.00 0.71 0.00 0.00 54.79 56.21 1vub n ASP 23 Cb 0.45 -0.51 0.27 0.00 -0.02 0.00 0.00 41.12 41.31 1vub n ASP 23 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1vub n ILE 24 N -1.72 0.13 -3.71 0.53 3.06 -1.26 -4.74 119.36 111.65 1vub n ILE 24 Ca 0.06 -0.10 -0.38 0.00 -2.50 0.00 0.00 62.75 59.83 1vub n ILE 24 Cb 0.37 0.02 -0.12 0.00 0.54 0.00 0.00 39.64 40.45 1vub n ILE 24 CO 0.00 0.00 0.00 -0.63 -2.50 0.00 0.00 176.55 173.42 1vub s ILE 25 N -3.06 3.90 -0.30 9.51 -1.09 -1.19 -5.07 121.20 123.90 1vub s ILE 25 Ca 0.10 -1.22 -0.12 0.00 -2.23 0.00 0.00 60.65 57.18 1vub s ILE 25 Cb 0.16 -3.27 -0.04 0.00 -1.58 0.00 0.00 42.46 37.74 1vub s ILE 25 CO 0.69 -0.27 0.21 -1.81 -1.23 0.00 0.00 174.94 172.52 1vub s ASP 26 N 1.58 6.02 0.14 3.58 1.01 -1.26 -4.80 116.67 122.94 1vub s ASP 26 Ca 0.00 -0.16 -0.15 0.00 0.71 0.00 0.00 52.55 52.95 1vub s ASP 26 Cb -0.20 -2.12 0.00 0.00 1.01 0.00 0.00 42.92 41.61 1vub s ASP 26 CO 0.03 -0.12 1.67 0.74 0.21 0.00 0.00 175.17 177.69 1vub h THR 27 N 5.42 1.21 0.00 -1.27 2.02 -1.98 -3.47 112.91 114.84 1vub h THR 27 Ca -0.34 -0.69 -0.04 0.00 0.77 0.00 0.00 66.41 66.11 1vub h THR 27 Cb 1.18 0.86 -0.01 0.00 -1.74 0.00 0.00 68.15 68.44 1vub h THR 27 CO 0.58 0.25 -2.04 -0.81 0.37 0.00 0.00 175.52 173.87 1vub n PRO 28 N -4.58 0.66 0.08 6.66 -0.04 -1.26 -4.90 135.00 131.62 1vub n PRO 28 Ca 0.00 -0.18 0.08 0.00 -0.04 0.00 0.00 63.50 63.36 1vub n PRO 28 Cb 0.17 -1.52 0.36 0.00 -0.04 0.00 0.00 33.50 32.48 1vub n PRO 28 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1vub n GLY 29 N 1.31 -0.94 3.54 0.55 0.00 -1.26 -4.79 105.19 103.60 1vub n GLY 29 Ca -0.07 0.06 -0.26 0.00 0.00 0.00 0.00 46.02 45.75 1vub n GLY 29 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1vub s ARG 30 N -3.23 1.92 -0.20 1.61 0.52 -1.26 -1.17 118.95 117.13 1vub s ARG 30 Ca 0.02 -2.16 -0.14 0.00 -0.52 0.00 0.00 55.73 52.93 1vub s ARG 30 Cb 0.07 -0.81 0.06 0.00 0.52 0.00 0.00 34.95 34.78 1vub s ARG 30 CO 0.23 -0.40 0.51 0.50 0.02 0.00 0.00 175.30 176.15 1vub s ARG 31 N -3.77 0.54 0.11 3.54 6.06 0.19 -4.45 118.95 121.17 1vub s ARG 31 Ca 0.24 0.85 -0.30 0.00 -2.50 0.00 0.00 55.73 54.01 1vub s ARG 31 Cb 0.04 0.13 -0.07 0.00 0.06 0.00 0.00 34.95 35.11 1vub s ARG 31 CO 0.13 -0.12 1.21 -1.64 -2.50 0.00 0.00 175.30 172.37 1vub s MET 32 N 1.02 4.45 0.02 5.12 -1.94 -1.26 -1.65 119.30 125.06 1vub s MET 32 Ca -0.06 1.82 -0.02 0.00 -1.71 0.00 0.00 55.69 55.72 1vub s MET 32 Cb -0.06 -3.30 -0.02 0.00 2.01 0.00 0.00 34.83 33.46 1vub s MET 32 CO -0.09 -0.20 0.01 0.08 -0.01 0.00 0.00 175.02 174.81 1vub s VAL 33 N 0.65 0.11 -0.20 -6.03 1.01 -0.07 -1.60 120.40 114.26 1vub s VAL 33 Ca 0.57 -0.91 0.01 0.00 0.00 0.00 0.00 61.98 61.65 1vub s VAL 33 Cb -0.31 -0.38 0.03 0.00 0.00 0.00 0.00 36.38 35.72 1vub s VAL 33 CO 0.32 -0.50 -0.15 -0.63 0.00 0.00 0.00 175.10 174.14 1vub s ILE 34 N -1.60 1.91 0.60 2.22 1.01 0.00 -1.13 121.20 124.21 1vub s ILE 34 Ca -0.14 -1.06 -0.17 0.00 0.00 0.00 0.00 60.65 59.27 1vub s ILE 34 Cb -0.08 -1.86 -0.03 0.00 0.01 0.00 0.00 42.46 40.50 1vub s ILE 34 CO -0.01 0.31 1.13 -2.16 0.00 0.00 0.00 174.94 174.22 1vub s PRO 35 N 1.30 3.05 0.00 2.79 0.04 -1.26 -0.63 135.00 140.30 1vub s PRO 35 Ca 0.00 1.54 0.03 0.00 0.04 0.00 0.00 61.00 62.62 1vub s PRO 35 Cb -0.15 -1.97 -0.03 0.00 0.04 0.00 0.00 34.50 32.38 1vub s PRO 35 CO -0.10 -1.08 -0.04 -0.51 0.04 0.00 0.00 177.00 175.31 1vub s LEU 36 N -4.31 3.30 0.08 -3.56 1.43 -0.68 -0.77 118.68 114.18 1vub s LEU 36 Ca 0.71 -0.10 0.05 0.00 -1.03 0.00 0.00 54.13 53.76 1vub s LEU 36 Cb -0.23 -1.89 -0.03 0.00 0.03 0.00 0.00 46.19 44.06 1vub s LEU 36 CO 0.34 0.28 -0.13 0.00 0.23 0.00 0.00 176.35 177.07 1vub s ALA 37 N -1.04 1.19 0.16 4.21 0.00 -0.32 -4.58 121.76 121.38 1vub s ALA 37 Ca 0.18 -1.08 -0.32 0.00 0.00 0.00 0.00 51.96 50.74 1vub s ALA 37 Cb -0.11 -0.06 -0.12 0.00 0.00 0.00 0.00 23.12 22.83 1vub s ALA 37 CO 0.09 0.10 1.77 0.45 0.00 0.00 0.00 175.76 178.17 1vub n SER 38 N 1.01 3.94 0.26 0.00 2.88 -1.26 0.21 113.62 120.66 1vub n SER 38 Ca -0.19 1.02 0.18 0.00 -1.33 0.00 0.00 58.87 58.55 1vub n SER 38 Cb 0.55 -1.54 0.91 0.00 -0.75 0.00 0.00 64.21 63.38 1vub n SER 38 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1vub h ALA 39 N 7.62 1.53 -0.10 -1.46 0.00 -1.70 -1.72 119.26 123.43 1vub h ALA 39 Ca -0.45 -0.00 -0.07 0.00 0.00 0.00 0.00 54.91 54.38 1vub h ALA 39 Cb 1.22 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.00 1vub h ALA 39 CO 0.95 -0.27 -0.27 0.00 0.00 0.00 0.00 179.25 179.66 1vub h ARG 40 N 0.00 0.18 0.00 0.00 3.08 -1.89 -2.99 114.38 112.75 1vub h ARG 40 Ca 0.05 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 60.04 1vub h ARG 40 Cb 0.47 -0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.51 1vub h ARG 40 CO -0.00 0.44 0.00 -0.07 -1.07 0.00 0.00 179.97 179.27 1vub h LEU 41 N 0.16 0.00 -8.73 3.04 4.07 -1.69 -3.42 115.31 108.74 1vub h LEU 41 Ca 0.02 0.00 -0.70 0.00 0.08 0.00 0.00 57.88 57.29 1vub h LEU 41 Cb 0.57 0.00 -0.27 0.00 1.08 0.00 0.00 40.66 42.03 1vub h LEU 41 CO 0.04 0.00 -0.84 -0.76 -1.08 0.00 0.00 178.44 175.80 1vub s LEU 42 N -6.13 2.33 0.81 1.67 1.02 -1.13 -5.13 118.68 112.12 1vub s LEU 42 Ca -0.02 -0.36 -0.12 0.00 0.02 0.00 0.00 54.13 53.65 1vub s LEU 42 Cb 0.11 -1.43 0.08 0.00 0.02 0.00 0.00 46.19 44.97 1vub s LEU 42 CO 0.47 0.33 1.10 -0.94 0.02 0.00 0.00 176.35 177.33 1vub s SER 43 N -0.63 4.41 0.00 2.29 1.04 -1.26 -4.92 113.70 114.62 1vub s SER 43 Ca 0.10 1.25 0.04 0.00 0.48 0.00 0.00 55.95 57.81 1vub s SER 43 Cb -0.10 -1.96 0.21 0.00 0.10 0.00 0.00 66.02 64.27 1vub s SER 43 CO -0.00 -2.02 1.14 -0.90 0.98 0.00 0.00 173.24 172.44 1vub n ASP 44 N -3.45 0.08 0.15 7.02 5.68 -1.26 -2.93 116.55 121.83 1vub n ASP 44 Ca 0.07 -1.90 0.12 0.00 -0.50 0.00 0.00 54.79 52.58 1vub n ASP 44 Cb 0.57 -0.01 0.18 0.00 -1.14 0.00 0.00 41.12 40.71 1vub n ASP 44 CO 0.00 0.00 0.00 0.11 -1.33 0.00 0.00 177.20 175.98 1vub h LYS 45 N 0.09 0.00 -6.47 0.11 1.57 -2.03 -3.45 116.57 106.39 1vub h LYS 45 Ca 0.00 0.00 -0.54 0.00 -1.87 0.00 0.00 60.65 58.24 1vub h LYS 45 Cb 0.02 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.34 1vub h LYS 45 CO 0.00 0.00 0.61 0.08 -0.57 0.00 0.00 179.45 179.57 1vub s VAL 46 N -3.22 3.92 -0.25 0.50 1.01 -1.15 -4.93 120.40 116.28 1vub s VAL 46 Ca 0.06 1.37 -0.42 0.00 0.00 0.00 0.00 61.98 62.99 1vub s VAL 46 Cb 0.09 -3.88 -0.18 0.00 0.00 0.00 0.00 36.38 32.41 1vub s VAL 46 CO 0.69 0.09 1.51 -0.24 0.00 0.00 0.00 175.10 177.15 1vub n SER 47 N 4.12 1.44 -0.14 3.32 2.88 -1.26 -4.85 113.62 119.13 1vub n SER 47 Ca 0.10 1.14 0.13 0.00 -1.33 0.00 0.00 58.87 58.91 1vub n SER 47 Cb 0.46 -1.02 0.48 0.00 -0.75 0.00 0.00 64.21 63.38 1vub n SER 47 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 1vub n ARG 48 N 3.76 0.61 0.06 -1.46 1.74 -1.26 -1.41 116.66 118.69 1vub n ARG 48 Ca 0.26 -0.28 -0.18 0.00 -0.77 0.00 0.00 57.85 56.87 1vub n ARG 48 Cb 0.07 -1.49 -0.14 0.00 -1.02 0.00 0.00 32.46 29.87 1vub n ARG 48 CO 0.00 0.00 0.00 0.93 -1.52 0.00 0.00 177.63 177.04 1vub h GLU 49 N 0.68 0.28 0.00 5.56 5.08 -1.97 -2.89 114.58 121.32 1vub h GLU 49 Ca 0.00 -0.47 -0.28 0.00 -1.00 0.00 0.00 59.36 57.60 1vub h GLU 49 Cb 0.44 0.18 -0.05 0.00 0.50 0.00 0.00 28.75 29.81 1vub h GLU 49 CO 0.00 1.14 -1.72 -0.11 -1.00 0.00 0.00 179.01 177.32 1vub n LEU 50 N -3.47 0.82 -3.46 1.33 7.94 -1.24 -3.80 117.00 115.12 1vub n LEU 50 Ca -0.20 0.39 -0.27 0.00 -1.11 0.00 0.00 56.01 54.83 1vub n LEU 50 Cb 1.05 0.18 -0.09 0.00 0.53 0.00 0.00 43.42 45.10 1vub n LEU 50 CO 0.50 0.37 -0.07 -1.22 -1.11 0.00 0.00 177.39 175.86 1vub n TYR 51 N -3.01 2.22 -1.68 1.96 4.01 -0.50 -4.38 117.16 115.78 1vub n TYR 51 Ca -0.17 -3.97 -0.37 0.00 -0.16 0.00 0.00 57.90 53.22 1vub n TYR 51 Cb 1.03 -0.45 0.06 0.00 -0.31 0.00 0.00 39.34 39.68 1vub n TYR 51 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 1vub n PRO 52 N 1.38 1.06 -3.58 -0.72 -0.04 -1.09 -4.40 135.00 127.61 1vub n PRO 52 Ca 0.26 0.41 -0.37 0.00 -0.04 0.00 0.00 63.50 63.76 1vub n PRO 52 Cb 0.43 -2.39 -0.09 0.00 -0.04 0.00 0.00 33.50 31.41 1vub n PRO 52 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 1vub s VAL 53 N -1.43 5.31 0.23 0.52 1.01 -1.26 -1.34 120.40 123.44 1vub s VAL 53 Ca 0.79 0.30 0.11 0.00 0.00 0.00 0.00 61.98 63.18 1vub s VAL 53 Cb -0.40 -3.56 -0.05 0.00 0.00 0.00 0.00 36.38 32.38 1vub s VAL 53 CO 0.43 0.30 -0.17 0.68 0.00 0.00 0.00 175.10 176.35 1vub s VAL 54 N 1.26 2.71 -0.15 2.92 -7.23 0.73 -4.94 120.40 115.70 1vub s VAL 54 Ca 0.10 -2.10 0.01 0.00 -1.81 0.00 0.00 61.98 58.18 1vub s VAL 54 Cb -0.14 -2.38 0.00 0.00 0.56 0.00 0.00 36.38 34.42 1vub s VAL 54 CO 0.06 -0.26 -0.17 -1.00 -0.31 0.00 0.00 175.10 173.42 1vub s HIS 55 N -2.09 2.75 -0.10 2.82 3.76 -1.26 -0.14 115.29 121.02 1vub s HIS 55 Ca 0.27 -1.11 -0.02 0.00 -0.15 0.00 0.00 55.06 54.04 1vub s HIS 55 Cb -0.07 -1.86 0.04 0.00 1.11 0.00 0.00 32.58 31.80 1vub s HIS 55 CO 0.14 -0.50 0.02 0.42 -0.85 0.00 0.00 174.74 173.97 1vub s ILE 56 N 0.79 0.33 0.00 0.60 1.01 -0.87 -5.01 121.20 118.05 1vub s ILE 56 Ca -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 60.65 60.57 1vub s ILE 56 Cb -0.15 -0.61 0.00 0.00 0.01 0.00 0.00 42.46 41.71 1vub s ILE 56 CO -0.00 0.11 0.00 0.61 0.00 0.00 0.00 174.94 175.66 1vub n GLY 57 N 5.15 1.33 1.85 6.18 0.00 -1.26 -2.85 105.19 115.59 1vub n GLY 57 Ca -0.07 -0.72 -0.17 0.00 0.00 0.00 0.00 46.02 45.05 1vub n GLY 57 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1vub n ASP 58 N 2.90 3.34 -4.25 1.61 2.03 -1.26 -4.96 116.55 115.96 1vub n ASP 58 Ca 0.00 -3.68 -0.20 0.00 0.52 0.00 0.00 54.79 51.43 1vub n ASP 58 Cb 0.00 -0.77 -0.12 0.00 -0.72 0.00 0.00 41.12 39.52 1vub n ASP 58 CO 0.00 0.00 0.00 -1.61 -1.92 0.00 0.00 177.20 173.67 1vub s GLU 59 N -3.30 1.04 -0.11 -0.67 2.02 -1.13 -5.15 118.70 111.40 1vub s GLU 59 Ca 0.53 -1.19 -0.07 0.00 0.02 0.00 0.00 54.97 54.26 1vub s GLU 59 Cb 0.45 -1.04 -0.04 0.00 0.10 0.00 0.00 34.13 33.60 1vub s GLU 59 CO 0.07 0.22 0.15 -1.12 0.02 0.00 0.00 175.26 174.59 1vub s SER 60 N -2.24 6.40 0.05 -0.19 0.01 -1.26 -2.06 113.70 114.41 1vub s SER 60 Ca 0.07 0.47 0.04 0.00 1.31 0.00 0.00 55.95 57.84 1vub s SER 60 Cb -0.07 -2.07 -0.02 0.00 0.21 0.00 0.00 66.02 64.06 1vub s SER 60 CO 0.04 0.40 -0.11 0.26 0.41 0.00 0.00 173.24 174.23 1vub s TRP 61 N -1.05 0.98 -0.15 2.43 0.52 0.80 -2.01 118.94 120.46 1vub s TRP 61 Ca 0.16 -0.44 -0.06 0.00 0.02 0.00 0.00 56.10 55.78 1vub s TRP 61 Cb -0.12 -0.57 -0.04 0.00 -1.15 0.00 0.00 33.47 31.59 1vub s TRP 61 CO 0.05 -0.00 0.06 1.03 0.02 0.00 0.00 176.95 178.11 1vub s ARG 62 N -1.51 3.66 -0.34 4.98 1.81 0.13 -0.19 118.95 127.49 1vub s ARG 62 Ca -0.04 -0.33 -0.26 0.00 -1.72 0.00 0.00 55.73 53.38 1vub s ARG 62 Cb -0.09 -3.10 0.01 0.00 -0.45 0.00 0.00 34.95 31.32 1vub s ARG 62 CO 0.01 0.45 0.93 -1.64 -0.68 0.00 0.00 175.30 174.37 1vub s MET 63 N -0.13 3.92 -1.36 3.54 -1.94 -0.45 -1.18 119.30 121.71 1vub s MET 63 Ca 0.07 0.70 -0.12 0.00 -1.71 0.00 0.00 55.69 54.62 1vub s MET 63 Cb -0.12 -3.77 0.11 0.00 2.01 0.00 0.00 34.83 33.05 1vub s MET 63 CO 0.01 -0.87 2.00 -1.33 -0.01 0.00 0.00 175.02 174.82 1vub n MET 64 N 6.66 3.24 -0.24 2.03 0.00 0.05 -4.32 117.12 124.55 1vub n MET 64 Ca 0.07 -3.12 0.04 0.00 0.00 0.00 0.00 57.70 54.69 1vub n MET 64 Cb 0.48 -3.13 0.14 0.00 0.00 0.00 0.00 33.22 30.71 1vub n MET 64 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 175.97 177.12 1vub h THR 65 N 4.01 0.42 0.00 2.03 2.02 -1.83 -0.13 112.91 119.44 1vub h THR 65 Ca 0.47 -0.05 0.00 0.00 0.77 0.00 0.00 66.41 67.61 1vub h THR 65 Cb 0.66 0.27 0.00 0.00 -1.74 0.00 0.00 68.15 67.34 1vub h THR 65 CO 1.71 0.02 0.00 0.35 0.37 0.00 0.00 175.52 177.98 1vub n THR 66 N -5.29 0.00 -1.21 3.16 -2.24 -1.26 -2.05 114.28 105.38 1vub n THR 66 Ca 0.12 0.00 0.05 0.00 -2.27 0.00 0.00 64.05 61.95 1vub n THR 66 Cb 0.43 -0.78 0.20 0.00 -2.10 0.00 0.00 70.33 68.08 1vub n THR 66 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1vub n ASP 67 N -0.99 2.81 -4.59 3.42 8.00 -0.06 -5.05 116.55 120.09 1vub n ASP 67 Ca 0.10 -3.35 -0.40 0.00 0.71 0.00 0.00 54.79 51.85 1vub n ASP 67 Cb 0.05 -0.54 0.02 0.00 -0.02 0.00 0.00 41.12 40.63 1vub n ASP 67 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61 1vub n MET 68 N -1.01 1.11 -3.52 -1.24 0.00 -0.87 -4.56 117.12 107.02 1vub n MET 68 Ca 0.23 0.41 -0.13 0.00 -0.00 0.00 0.00 57.70 58.21 1vub n MET 68 Cb 0.84 -2.01 -0.04 0.00 0.00 0.00 0.00 33.22 32.00 1vub n MET 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1vub s ALA 69 N -1.39 -1.38 -0.27 -5.12 0.00 -0.28 -4.99 121.76 108.32 1vub s ALA 69 Ca 0.67 0.48 -0.18 0.00 0.00 0.00 0.00 51.96 52.92 1vub s ALA 69 Cb -0.51 0.61 -0.02 0.00 0.00 0.00 0.00 23.12 23.19 1vub s ALA 69 CO 0.54 -0.62 0.54 0.45 0.00 0.00 0.00 175.76 176.67 1vub s SER 70 N -2.37 6.44 -0.06 0.00 0.15 -1.26 -0.89 113.70 115.71 1vub s SER 70 Ca -0.02 0.48 0.04 0.00 0.70 0.00 0.00 55.95 57.15 1vub s SER 70 Cb -0.00 -2.29 -0.02 0.00 -1.71 0.00 0.00 66.02 62.00 1vub s SER 70 CO -0.07 -0.34 -0.18 -0.69 1.20 0.00 0.00 173.24 173.16 1vub s VAL 71 N 2.38 2.71 0.28 4.45 1.01 -0.66 -4.88 120.40 125.69 1vub s VAL 71 Ca 0.22 -0.84 -0.29 0.00 0.00 0.00 0.00 61.98 61.07 1vub s VAL 71 Cb -0.15 -2.05 -0.10 0.00 0.00 0.00 0.00 36.38 34.08 1vub s VAL 71 CO 0.10 0.57 1.27 -2.16 0.00 0.00 0.00 175.10 174.88 1vub s PRO 72 N -0.39 4.42 0.57 2.72 0.04 -1.26 -0.63 135.00 140.46 1vub s PRO 72 Ca 0.04 2.09 0.26 0.00 0.04 0.00 0.00 61.00 63.43 1vub s PRO 72 Cb -0.12 -3.13 1.52 0.00 0.04 0.00 0.00 34.50 32.81 1vub s PRO 72 CO 0.02 -0.12 2.05 -0.39 0.04 0.00 0.00 177.00 178.60 1vub h VAL 73 N 3.25 0.59 0.00 -0.36 -1.51 -1.44 -1.96 116.25 114.81 1vub h VAL 73 Ca -0.47 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.00 1vub h VAL 73 Cb 1.22 0.80 0.00 0.00 -2.13 0.00 0.00 31.29 31.18 1vub h VAL 73 CO 0.69 0.00 0.00 -1.54 -1.23 0.00 0.00 177.57 175.49 1vub n SER 74 N -4.03 0.00 -0.01 4.19 3.41 -1.26 -2.07 113.62 113.85 1vub n SER 74 Ca 0.04 0.44 0.08 0.00 -0.26 0.00 0.00 58.87 59.17 1vub n SER 74 Cb 0.42 -0.47 -0.09 0.00 -0.26 0.00 0.00 64.21 63.81 1vub n SER 74 CO 0.00 0.00 0.00 0.52 -0.16 0.00 0.00 175.04 175.40 1vub n VAL 75 N -1.47 0.00 -2.43 -3.33 0.31 -0.74 -4.89 118.33 105.78 1vub n VAL 75 Ca 0.03 -0.11 -0.43 0.00 -0.01 0.00 0.00 64.34 63.82 1vub n VAL 75 Cb 0.14 1.00 -0.02 0.00 -0.91 0.00 0.00 33.84 34.05 1vub n VAL 75 CO 0.00 0.00 0.00 -0.63 -1.32 0.00 0.00 176.83 174.88 1vub s ILE 76 N -2.55 4.10 0.00 2.52 1.01 -0.88 -4.40 121.20 121.00 1vub s ILE 76 Ca 0.06 1.21 0.00 0.00 0.00 0.00 0.00 60.65 61.92 1vub s ILE 76 Cb 0.12 -4.22 0.00 0.00 0.01 0.00 0.00 42.46 38.37 1vub s ILE 76 CO 0.67 -0.60 0.00 0.61 0.00 0.00 0.00 174.94 175.63 1vub n GLY 77 N 4.54 1.03 3.77 6.18 0.00 0.25 -4.97 105.19 116.00 1vub n GLY 77 Ca 0.15 -1.11 -0.38 0.00 0.00 0.00 0.00 46.02 44.68 1vub n GLY 77 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1vub s GLU 78 N 1.02 4.05 0.09 1.61 0.41 -1.26 -4.62 118.70 119.99 1vub s GLU 78 Ca 0.00 1.86 -0.30 0.00 -0.41 0.00 0.00 54.97 56.11 1vub s GLU 78 Cb 0.00 -2.68 -0.06 0.00 -1.78 0.00 0.00 34.13 29.61 1vub s GLU 78 CO 0.00 -0.33 1.18 -2.00 -0.49 0.00 0.00 175.26 173.62 1vub s GLU 79 N -2.30 4.46 -0.11 1.61 2.12 -1.26 -2.65 118.70 120.58 1vub s GLU 79 Ca 0.57 1.76 0.08 0.00 0.36 0.00 0.00 54.97 57.75 1vub s GLU 79 Cb -0.31 -3.33 -0.12 0.00 0.26 0.00 0.00 34.13 30.62 1vub s GLU 79 CO 0.39 -0.19 0.02 0.28 -0.54 0.00 0.00 175.26 175.22 1vub n VAL 80 N 3.58 0.73 -3.68 3.70 0.31 0.53 -4.99 118.33 118.50 1vub n VAL 80 Ca 0.08 -0.43 -0.06 0.00 -0.01 0.00 0.00 64.34 63.91 1vub n VAL 80 Cb 0.46 -0.75 -0.02 0.00 -0.91 0.00 0.00 33.84 32.62 1vub n VAL 80 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1vub s ALA 81 N -2.26 -1.60 -0.19 3.52 0.00 -1.20 -4.99 121.76 115.04 1vub s ALA 81 Ca -0.07 0.27 -0.00 0.00 0.00 0.00 0.00 51.96 52.17 1vub s ALA 81 Cb 0.03 0.66 0.05 0.00 0.00 0.00 0.00 23.12 23.87 1vub s ALA 81 CO 0.42 -0.93 -0.06 0.34 0.00 0.00 0.00 175.76 175.53 1vub s ASP 82 N -2.81 3.23 -0.39 0.00 -1.08 -1.26 -0.88 116.67 113.47 1vub s ASP 82 Ca 0.09 -0.86 0.06 0.00 -0.52 0.00 0.00 52.55 51.33 1vub s ASP 82 Cb -0.02 -1.03 0.67 0.00 -1.46 0.00 0.00 42.92 41.08 1vub s ASP 82 CO -0.01 -0.20 1.83 0.18 0.52 0.00 0.00 175.17 177.49 1vub n LEU 83 N 4.79 6.24 -0.28 -1.34 4.77 0.13 -4.64 117.00 126.67 1vub n LEU 83 Ca -0.12 -3.51 0.16 0.00 -0.03 0.00 0.00 56.01 52.50 1vub n LEU 83 Cb 0.46 -0.79 0.43 0.00 -2.33 0.00 0.00 43.42 41.20 1vub n LEU 83 CO 0.17 1.00 1.22 0.28 -1.33 0.00 0.00 177.39 178.73 1vub h SER 84 N 1.48 0.57 0.46 -1.43 0.02 -1.90 -0.12 113.55 112.63 1vub h SER 84 Ca 0.48 0.05 0.00 0.00 -0.84 0.00 0.00 61.79 61.48 1vub h SER 84 Cb 2.57 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 65.06 1vub h SER 84 CO 0.91 0.24 0.00 0.00 -1.14 0.00 0.00 176.83 176.84 1vub n HIS 85 N -4.58 0.52 -0.42 3.45 1.44 -1.26 -1.56 115.22 112.80 1vub n HIS 85 Ca 0.20 0.22 0.11 0.00 -2.01 0.00 0.00 57.72 56.24 1vub n HIS 85 Cb 0.61 -0.86 0.32 0.00 0.12 0.00 0.00 29.99 30.18 1vub n HIS 85 CO 0.00 0.00 0.00 0.54 -2.81 0.00 0.00 176.34 174.07 1vub n ARG 86 N -1.99 2.97 -0.31 -1.40 5.12 -0.06 -4.68 116.66 116.31 1vub n ARG 86 Ca 0.02 -2.68 0.11 0.00 -1.93 0.00 0.00 57.85 53.36 1vub n ARG 86 Cb 0.15 -1.63 0.23 0.00 -1.16 0.00 0.00 32.46 30.06 1vub n ARG 86 CO 0.00 0.00 0.00 1.49 -1.93 0.00 0.00 177.63 177.19 1vub h GLU 87 N 4.08 0.05 -0.47 5.56 4.81 -1.33 -1.20 114.58 126.08 1vub h GLU 87 Ca 0.00 -0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.22 1vub h GLU 87 Cb 1.08 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.43 1vub h GLU 87 CO 0.05 0.03 0.27 -0.91 -0.73 0.00 0.00 179.01 177.73 1vub h ASN 88 N 0.05 0.58 -0.14 1.04 2.35 -1.85 0.35 115.58 117.96 1vub h ASN 88 Ca 0.53 -0.08 -0.13 0.00 -0.55 0.00 0.00 56.30 56.07 1vub h ASN 88 Cb 1.02 -0.15 -0.01 0.00 0.05 0.00 0.00 38.32 39.23 1vub h ASN 88 CO -0.83 0.49 -0.34 0.44 -1.65 0.00 0.00 177.43 175.55 1vub h ASP 89 N 0.63 0.67 -0.27 5.81 3.32 -1.61 -1.72 116.42 123.25 1vub h ASP 89 Ca 0.17 -0.28 -0.10 0.00 0.02 0.00 0.00 57.03 56.84 1vub h ASP 89 Cb 0.03 -0.19 -0.00 0.00 0.22 0.00 0.00 39.33 39.39 1vub h ASP 89 CO -0.03 0.96 -0.23 0.40 -1.72 0.00 0.00 179.24 178.61 1vub h ILE 90 N 0.55 1.31 -0.59 0.35 2.04 -1.20 -2.25 117.51 117.72 1vub h ILE 90 Ca 0.06 -1.39 -0.02 0.00 1.00 0.00 0.00 64.86 64.51 1vub h ILE 90 Cb 0.84 1.61 -0.03 0.00 -0.74 0.00 0.00 36.82 38.50 1vub h ILE 90 CO 0.07 0.44 0.29 0.50 0.00 0.00 0.00 178.15 179.45 1vub h LYS 91 N 0.35 0.83 -0.59 2.37 3.64 -0.89 -2.66 116.57 119.62 1vub h LYS 91 Ca 0.05 -0.11 -0.07 0.00 -1.27 0.00 0.00 60.65 59.25 1vub h LYS 91 Cb 0.79 -0.15 -0.03 0.00 -0.41 0.00 0.00 32.23 32.43 1vub h LYS 91 CO 0.06 0.66 0.11 -0.91 -2.27 0.00 0.00 179.45 177.10 1vub h ASN 92 N 0.79 0.89 -0.37 4.20 2.35 -1.26 -1.40 115.58 120.78 1vub h ASN 92 Ca 0.20 -0.19 -0.05 0.00 -0.55 0.00 0.00 56.30 55.71 1vub h ASN 92 Cb 0.09 -0.23 -0.01 0.00 0.05 0.00 0.00 38.32 38.22 1vub h ASN 92 CO -0.03 0.89 0.03 0.00 -1.65 0.00 0.00 177.43 176.67 1vub h ALA 93 N 1.22 0.50 -0.29 -0.83 0.00 -1.27 -0.77 119.26 117.82 1vub h ALA 93 Ca 0.18 -0.23 -0.05 0.00 0.00 0.00 0.00 54.91 54.82 1vub h ALA 93 Cb 0.37 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1vub h ALA 93 CO 0.01 0.24 -0.00 0.82 0.00 0.00 0.00 179.25 180.31 1vub h ILE 94 N 0.47 1.26 -0.09 0.00 2.04 -1.38 -1.82 117.51 117.98 1vub h ILE 94 Ca 0.11 -0.94 -0.06 0.00 1.00 0.00 0.00 64.86 64.97 1vub h ILE 94 Cb 0.41 1.30 -0.01 0.00 -0.74 0.00 0.00 36.82 37.77 1vub h ILE 94 CO 0.01 0.30 -0.22 0.78 0.00 0.00 0.00 178.15 179.03 1vub h ASN 95 N 0.31 0.15 -0.21 1.72 2.35 -1.23 -2.26 115.58 116.40 1vub h ASN 95 Ca 0.08 -0.04 -0.10 0.00 -0.55 0.00 0.00 56.30 55.69 1vub h ASN 95 Cb 0.44 -0.04 -0.00 0.00 0.05 0.00 0.00 38.32 38.76 1vub h ASN 95 CO 0.02 0.38 -0.27 0.25 -1.65 0.00 0.00 177.43 176.16 1vub h LEU 96 N 0.14 0.60 -1.00 1.61 5.85 -0.99 0.26 115.31 121.78 1vub h LEU 96 Ca 0.03 -0.50 -0.02 0.00 0.84 0.00 0.00 57.88 58.22 1vub h LEU 96 Cb 0.47 -0.17 -0.04 0.00 0.37 0.00 0.00 40.66 41.30 1vub h LEU 96 CO 0.03 0.98 0.43 -0.03 -0.34 0.00 0.00 178.44 179.51 1vub h MET 97 N 0.23 1.13 0.00 1.25 4.05 -0.99 -0.35 114.93 120.25 1vub h MET 97 Ca 0.03 -0.14 -0.14 0.00 -0.28 0.00 0.00 59.70 59.17 1vub h MET 97 Cb 0.84 -0.22 -0.02 0.00 -0.80 0.00 0.00 31.60 31.40 1vub h MET 97 CO 0.06 0.84 -0.88 0.74 0.23 0.00 0.00 176.91 177.90 1vub h PHE 98 N 1.13 0.00 -0.62 1.39 0.04 -1.44 -3.41 116.94 114.03 1vub h PHE 98 Ca 0.28 0.00 0.00 0.00 2.80 0.00 0.00 57.97 61.05 1vub h PHE 98 Cb 0.05 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.20 1vub h PHE 98 CO 0.01 1.03 0.00 0.91 -0.60 0.00 0.00 178.31 179.66 1vub n TRP 99 N -4.51 0.83 -2.60 -0.55 7.02 0.07 -4.97 117.44 112.73 1vub n TRP 99 Ca -0.22 -0.44 -0.06 0.00 -1.02 0.00 0.00 57.50 55.76 1vub n TRP 99 Cb 0.53 -0.00 -0.00 0.00 -2.42 0.00 0.00 31.31 29.41 1vub n TRP 99 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 177.69 176.08 1vub n GLY 100 N 1.53 -0.50 0.00 6.99 0.00 -0.14 -4.94 105.19 108.13 1vub n GLY 100 Ca 0.22 0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.25 1vub n GLY 100 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61