#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2vub n GLN 2 N 0.00 2.24 -0.96 0.03 7.27 -1.25 -2.47 117.38 122.24 2vub n GLN 2 Ca 0.00 0.80 0.00 0.00 0.07 0.00 0.00 57.00 57.87 2vub n GLN 2 Cb 0.00 -2.49 0.00 0.00 2.41 0.00 0.00 30.24 30.16 2vub n GLN 2 CO 0.00 0.00 0.00 1.19 0.07 0.00 0.00 177.06 178.32 2vub n PHE 3 N 1.96 0.00 -3.57 3.69 3.72 0.23 -4.90 117.46 118.59 2vub n PHE 3 Ca 0.11 0.00 -0.34 0.00 -0.05 0.00 0.00 57.45 57.16 2vub n PHE 3 Cb 0.33 -0.59 -0.05 0.00 -0.94 0.00 0.00 39.48 38.23 2vub n PHE 3 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 2vub s LYS 4 N -0.55 3.76 -0.15 -1.08 3.01 -1.03 -0.24 119.74 123.46 2vub s LYS 4 Ca 0.00 0.17 -0.05 0.00 -1.01 0.00 0.00 55.97 55.08 2vub s LYS 4 Cb 0.00 -2.96 -0.04 0.00 -1.01 0.00 0.00 37.83 33.83 2vub s LYS 4 CO 0.00 0.53 0.03 0.08 0.51 0.00 0.00 175.35 176.50 2vub s VAL 5 N -1.45 4.49 0.25 3.17 1.01 -0.32 -0.94 120.40 126.61 2vub s VAL 5 Ca 0.35 -0.15 0.05 0.00 0.00 0.00 0.00 61.98 62.23 2vub s VAL 5 Cb -0.14 -2.97 -0.05 0.00 0.00 0.00 0.00 36.38 33.22 2vub s VAL 5 CO 0.19 0.51 -0.05 -0.31 0.00 0.00 0.00 175.10 175.44 2vub s TYR 6 N -0.03 1.74 0.47 5.22 2.02 -0.01 -0.70 117.35 126.07 2vub s TYR 6 Ca 0.04 -0.77 0.08 0.00 -0.37 0.00 0.00 57.07 56.05 2vub s TYR 6 Cb -0.13 -0.98 0.01 0.00 -0.40 0.00 0.00 41.96 40.47 2vub s TYR 6 CO 0.02 0.16 0.48 0.95 -1.57 0.00 0.00 175.55 175.59 2vub s THR 7 N -3.17 2.40 0.00 -0.71 -4.23 -1.02 -1.74 115.64 107.16 2vub s THR 7 Ca 0.28 -1.27 0.00 0.00 -1.18 0.00 0.00 61.69 59.52 2vub s THR 7 Cb 0.04 -2.67 0.00 0.00 1.34 0.00 0.00 72.50 71.21 2vub s THR 7 CO 0.09 0.00 0.00 0.00 -0.54 0.00 0.00 174.62 174.17 2vub n TYR 8 N -1.76 0.00 0.00 3.99 9.36 -1.26 0.58 117.16 128.07 2vub n TYR 8 Ca 0.05 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.27 2vub n TYR 8 Cb 0.62 0.00 0.00 0.00 -0.63 0.00 0.00 39.34 39.33 2vub n TYR 8 CO 0.00 0.00 0.00 0.66 0.22 0.00 0.00 176.86 177.74 2vub n TYR 14 N 0.00 0.00 0.00 2.98 4.02 -1.26 -4.72 117.16 118.18 2vub n TYR 14 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.89 2vub n TYR 14 Cb 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 39.34 39.28 2vub n TYR 14 CO 0.00 0.00 0.00 -2.13 -1.01 0.00 0.00 176.86 173.72 2vub n ARG 15 N 0.87 0.00 -5.11 -0.72 0.63 -1.26 -5.11 116.66 105.95 2vub n ARG 15 Ca 0.00 0.00 -0.32 0.00 -0.92 0.00 0.00 57.85 56.61 2vub n ARG 15 Cb 0.00 -0.05 -0.16 0.00 0.45 0.00 0.00 32.46 32.70 2vub n ARG 15 CO 0.00 0.00 0.00 -0.51 -2.51 0.00 0.00 177.63 174.61 2vub s LEU 16 N -4.75 2.28 0.01 6.15 1.02 -1.26 -4.01 118.68 118.11 2vub s LEU 16 Ca 0.00 -0.45 0.00 0.00 0.02 0.00 0.00 54.13 53.70 2vub s LEU 16 Cb 0.00 -1.45 -0.01 0.00 0.02 0.00 0.00 46.19 44.75 2vub s LEU 16 CO 0.00 0.22 -0.01 -0.36 0.02 0.00 0.00 176.35 176.21 2vub s PHE 17 N 0.02 0.10 -0.21 0.29 0.40 -0.71 -1.24 117.98 116.63 2vub s PHE 17 Ca -0.08 -0.15 -0.08 0.00 -0.60 0.00 0.00 56.93 56.02 2vub s PHE 17 Cb -0.15 -0.07 -0.04 0.00 0.51 0.00 0.00 43.02 43.27 2vub s PHE 17 CO 0.05 -0.05 0.07 0.08 0.70 0.00 0.00 175.22 176.07 2vub s VAL 18 N -0.42 4.67 -0.14 -0.44 1.01 0.11 -0.83 120.40 124.36 2vub s VAL 18 Ca -0.04 -0.07 -0.29 0.00 0.00 0.00 0.00 61.98 61.58 2vub s VAL 18 Cb -0.03 -3.14 -0.01 0.00 0.00 0.00 0.00 36.38 33.20 2vub s VAL 18 CO -0.00 0.41 1.17 -0.62 0.00 0.00 0.00 175.10 176.06 2vub s ASP 19 N 0.84 7.04 0.00 3.32 -1.08 -0.11 -0.93 116.67 125.75 2vub s ASP 19 Ca 0.04 1.64 0.02 0.00 -0.52 0.00 0.00 52.55 53.74 2vub s ASP 19 Cb -0.14 -2.55 0.05 0.00 -1.46 0.00 0.00 42.92 38.83 2vub s ASP 19 CO 0.02 -0.66 0.96 1.33 0.52 0.00 0.00 175.17 177.34 2vub n VAL 20 N 5.07 0.81 -2.99 1.11 0.24 -0.46 0.76 118.33 122.87 2vub n VAL 20 Ca 0.12 -0.90 -0.34 0.00 -2.04 0.00 0.00 64.34 61.18 2vub n VAL 20 Cb 0.46 0.60 -0.06 0.00 -1.47 0.00 0.00 33.84 33.37 2vub n VAL 20 CO 0.00 0.00 0.00 -1.58 -2.14 0.00 0.00 176.83 173.11 2vub s GLN 21 N -0.85 4.19 0.55 7.34 0.74 -1.21 -4.91 119.66 125.51 2vub s GLN 21 Ca 0.04 0.92 -0.22 0.00 0.05 0.00 0.00 55.36 56.16 2vub s GLN 21 Cb 0.02 -2.49 -0.05 0.00 1.10 0.00 0.00 33.01 31.60 2vub s GLN 21 CO 0.03 0.16 1.35 0.45 -0.55 0.00 0.00 175.29 176.74 2vub s SER 22 N -2.05 5.25 0.19 6.67 0.15 -1.26 -3.75 113.70 118.89 2vub s SER 22 Ca 0.54 2.75 0.26 0.00 0.70 0.00 0.00 55.95 60.20 2vub s SER 22 Cb -0.12 -2.63 0.89 0.00 -1.71 0.00 0.00 66.02 62.44 2vub s SER 22 CO 0.18 -1.58 1.78 0.47 1.20 0.00 0.00 173.24 175.28 2vub n ASP 23 N -1.06 0.67 0.07 5.45 8.00 -1.26 -2.92 116.55 125.50 2vub n ASP 23 Ca 0.11 0.58 0.12 0.00 0.71 0.00 0.00 54.79 56.31 2vub n ASP 23 Cb 0.45 -0.75 0.20 0.00 -0.02 0.00 0.00 41.12 41.00 2vub n ASP 23 CO 0.00 0.00 0.00 -0.38 -0.39 0.00 0.00 177.20 176.43 2vub n ILE 24 N -2.15 0.40 -3.54 0.53 5.41 -1.26 -4.72 119.36 114.03 2vub n ILE 24 Ca 0.05 -0.28 -0.41 0.00 1.00 0.00 0.00 62.75 63.11 2vub n ILE 24 Cb 0.38 -0.20 -0.10 0.00 -0.71 0.00 0.00 39.64 39.02 2vub n ILE 24 CO 0.00 0.00 0.00 -0.63 0.00 0.00 0.00 176.55 175.92 2vub s ILE 25 N -3.16 4.63 -0.26 1.39 -1.09 -1.15 -5.06 121.20 116.51 2vub s ILE 25 Ca 0.07 -1.11 -0.09 0.00 -2.23 0.00 0.00 60.65 57.29 2vub s ILE 25 Cb 0.13 -3.72 -0.04 0.00 -1.58 0.00 0.00 42.46 37.25 2vub s ILE 25 CO 0.70 -0.43 0.14 -1.81 -1.23 0.00 0.00 174.94 172.31 2vub s ASP 26 N 2.02 5.71 0.12 3.58 1.01 -1.26 -4.76 116.67 123.09 2vub s ASP 26 Ca 0.03 -0.05 -0.16 0.00 0.71 0.00 0.00 52.55 53.08 2vub s ASP 26 Cb -0.22 -2.04 -0.02 0.00 1.01 0.00 0.00 42.92 41.65 2vub s ASP 26 CO 0.05 -0.01 1.62 0.74 0.21 0.00 0.00 175.17 177.78 2vub h THR 27 N 5.33 1.23 -0.19 -1.27 2.02 -1.97 -3.47 112.91 114.59 2vub h THR 27 Ca -0.37 -0.77 0.00 0.00 0.77 0.00 0.00 66.41 66.04 2vub h THR 27 Cb 1.18 1.01 0.00 0.00 -1.74 0.00 0.00 68.15 68.60 2vub h THR 27 CO 0.59 0.27 0.00 -0.81 0.37 0.00 0.00 175.52 175.93 2vub n PRO 28 N -4.59 2.14 0.02 6.66 -0.04 -1.26 -4.90 135.00 133.04 2vub n PRO 28 Ca -0.01 -1.96 0.12 0.00 -0.04 0.00 0.00 63.50 61.62 2vub n PRO 28 Cb 0.20 -1.43 0.51 0.00 -0.04 0.00 0.00 33.50 32.74 2vub n PRO 28 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2vub n GLY 29 N 1.25 -1.40 3.27 0.55 0.00 -1.26 -4.80 105.19 102.80 2vub n GLY 29 Ca 0.15 -0.07 -0.16 0.00 0.00 0.00 0.00 46.02 45.94 2vub n GLY 29 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2vub s ARG 30 N -3.03 1.45 -0.09 1.61 0.52 -1.26 -0.46 118.95 117.69 2vub s ARG 30 Ca 0.11 -1.80 -0.09 0.00 -0.52 0.00 0.00 55.73 53.43 2vub s ARG 30 Cb 0.15 0.12 0.02 0.00 0.52 0.00 0.00 34.95 35.77 2vub s ARG 30 CO 0.47 -0.45 0.26 1.03 0.02 0.00 0.00 175.30 176.63 2vub s ARG 31 N -3.90 0.32 -0.10 3.54 1.81 -0.19 -4.37 118.95 116.06 2vub s ARG 31 Ca 0.38 0.33 -0.30 0.00 -1.72 0.00 0.00 55.73 54.42 2vub s ARG 31 Cb 0.06 0.16 -0.02 0.00 -0.45 0.00 0.00 34.95 34.70 2vub s ARG 31 CO 0.17 -0.04 1.05 -1.64 -0.68 0.00 0.00 175.30 174.16 2vub s MET 32 N 0.06 4.40 0.10 3.54 -1.94 -1.26 -1.40 119.30 122.80 2vub s MET 32 Ca -0.01 1.45 0.05 0.00 -1.71 0.00 0.00 55.69 55.47 2vub s MET 32 Cb -0.02 -3.55 -0.03 0.00 2.01 0.00 0.00 34.83 33.24 2vub s MET 32 CO 0.01 -0.35 -0.12 0.14 -0.01 0.00 0.00 175.02 174.68 2vub s VAL 33 N 2.08 1.09 -0.20 -6.03 -7.23 -0.09 -1.36 120.40 108.66 2vub s VAL 33 Ca 0.50 -1.60 0.01 0.00 -1.81 0.00 0.00 61.98 59.08 2vub s VAL 33 Cb -0.20 -1.35 0.02 0.00 0.56 0.00 0.00 36.38 35.42 2vub s VAL 33 CO 0.19 -0.45 -0.16 -0.63 -0.31 0.00 0.00 175.10 173.73 2vub s ILE 34 N -2.13 2.29 0.52 -0.62 1.01 -0.10 -1.37 121.20 120.79 2vub s ILE 34 Ca 0.05 -0.99 -0.21 0.00 0.00 0.00 0.00 60.65 59.50 2vub s ILE 34 Cb -0.05 -2.04 -0.06 0.00 0.01 0.00 0.00 42.46 40.32 2vub s ILE 34 CO 0.01 0.42 1.16 -2.16 0.00 0.00 0.00 174.94 174.38 2vub s PRO 35 N 1.29 3.47 0.01 2.79 0.04 -1.26 -0.71 135.00 140.64 2vub s PRO 35 Ca 0.03 1.71 0.01 0.00 0.04 0.00 0.00 61.00 62.79 2vub s PRO 35 Cb -0.14 -2.16 -0.04 0.00 0.04 0.00 0.00 34.50 32.20 2vub s PRO 35 CO -0.10 -0.77 0.07 -0.51 0.04 0.00 0.00 177.00 175.72 2vub s LEU 36 N -3.51 3.82 0.07 -3.56 1.43 -0.37 -0.88 118.68 115.68 2vub s LEU 36 Ca 0.70 0.09 0.04 0.00 -1.03 0.00 0.00 54.13 53.93 2vub s LEU 36 Cb -0.27 -2.28 -0.03 0.00 0.03 0.00 0.00 46.19 43.64 2vub s LEU 36 CO 0.31 0.25 -0.12 0.00 0.23 0.00 0.00 176.35 177.02 2vub s ALA 37 N -1.22 1.07 0.07 4.21 0.00 -0.42 -4.67 121.76 120.80 2vub s ALA 37 Ca 0.24 -1.02 -0.32 0.00 0.00 0.00 0.00 51.96 50.86 2vub s ALA 37 Cb -0.12 -0.04 -0.11 0.00 0.00 0.00 0.00 23.12 22.85 2vub s ALA 37 CO 0.15 0.08 1.84 0.45 0.00 0.00 0.00 175.76 178.28 2vub n SER 38 N 1.10 3.83 0.14 0.00 2.88 -1.26 0.05 113.62 120.36 2vub n SER 38 Ca -0.20 0.98 0.17 0.00 -1.33 0.00 0.00 58.87 58.49 2vub n SER 38 Cb 0.55 -1.49 0.76 0.00 -0.75 0.00 0.00 64.21 63.28 2vub n SER 38 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2vub h ALA 39 N 8.68 2.06 0.00 -1.46 0.00 -1.52 -1.01 119.26 126.00 2vub h ALA 39 Ca -0.47 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.42 2vub h ALA 39 Cb 1.24 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 19.05 2vub h ALA 39 CO 0.94 -0.39 -0.05 0.07 0.00 0.00 0.00 179.25 179.81 2vub h ARG 40 N 0.00 0.00 0.00 0.00 0.11 -1.88 -2.75 114.38 109.86 2vub h ARG 40 Ca 0.13 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.21 2vub h ARG 40 Cb 0.63 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.71 2vub h ARG 40 CO -0.00 0.05 0.00 1.28 0.10 0.00 0.00 179.97 181.40 2vub n LEU 41 N -3.28 0.62 -4.25 0.08 4.32 -0.38 -4.74 117.00 109.37 2vub n LEU 41 Ca -0.01 0.60 -0.28 0.00 -0.02 0.00 0.00 56.01 56.30 2vub n LEU 41 Cb 0.23 -0.45 -0.16 0.00 -1.62 0.00 0.00 43.42 41.42 2vub n LEU 41 CO 0.27 -0.33 -0.54 -0.76 -1.22 0.00 0.00 177.39 174.81 2vub s LEU 42 N -4.26 2.05 0.80 2.23 1.02 -1.04 -5.11 118.68 114.38 2vub s LEU 42 Ca 0.08 -0.41 -0.12 0.00 0.02 0.00 0.00 54.13 53.70 2vub s LEU 42 Cb 0.11 -1.15 0.07 0.00 0.02 0.00 0.00 46.19 45.25 2vub s LEU 42 CO 0.48 0.27 1.12 -0.94 0.02 0.00 0.00 176.35 177.30 2vub s SER 43 N -0.57 4.52 0.20 2.29 1.04 -1.26 -4.93 113.70 114.98 2vub s SER 43 Ca 0.09 1.13 0.21 0.00 0.48 0.00 0.00 55.95 57.85 2vub s SER 43 Cb -0.09 -1.82 0.89 0.00 0.10 0.00 0.00 66.02 65.11 2vub s SER 43 CO -0.01 -1.93 1.63 0.47 0.98 0.00 0.00 173.24 174.38 2vub n ASP 44 N -3.39 0.50 0.05 7.02 9.92 -1.26 -2.44 116.55 126.95 2vub n ASP 44 Ca 0.07 0.63 0.11 0.00 -0.53 0.00 0.00 54.79 55.07 2vub n ASP 44 Cb 0.58 -0.73 0.44 0.00 -0.64 0.00 0.00 41.12 40.76 2vub n ASP 44 CO 0.00 0.00 0.00 2.29 0.13 0.00 0.00 177.20 179.62 2vub n LYS 45 N -2.06 0.08 -2.78 -1.24 2.85 -1.26 -4.72 118.16 109.04 2vub n LYS 45 Ca 0.02 0.23 -0.42 0.00 -1.05 0.00 0.00 58.31 57.09 2vub n LYS 45 Cb 0.19 -1.63 -0.03 0.00 -0.65 0.00 0.00 35.03 32.91 2vub n LYS 45 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 2vub s VAL 46 N -3.09 4.84 -0.30 0.58 1.01 -1.02 -4.96 120.40 117.46 2vub s VAL 46 Ca 0.08 1.86 -0.43 0.00 0.00 0.00 0.00 61.98 63.50 2vub s VAL 46 Cb 0.12 -4.23 -0.18 0.00 0.00 0.00 0.00 36.38 32.09 2vub s VAL 46 CO 0.41 0.04 1.55 -0.24 0.00 0.00 0.00 175.10 176.85 2vub n SER 47 N 4.95 1.50 0.03 3.32 2.88 -1.26 -4.87 113.62 120.17 2vub n SER 47 Ca 0.06 1.14 0.13 0.00 -1.33 0.00 0.00 58.87 58.87 2vub n SER 47 Cb 0.49 -1.01 0.44 0.00 -0.75 0.00 0.00 64.21 63.39 2vub n SER 47 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 2vub n ARG 48 N 4.00 0.09 -0.03 -1.46 1.74 -1.26 -1.26 116.66 118.48 2vub n ARG 48 Ca 0.27 0.05 -0.14 0.00 -0.77 0.00 0.00 57.85 57.26 2vub n ARG 48 Cb 0.05 -1.59 -0.11 0.00 -1.02 0.00 0.00 32.46 29.80 2vub n ARG 48 CO 0.00 0.00 0.00 0.93 -1.52 0.00 0.00 177.63 177.04 2vub h GLU 49 N 0.00 0.11 0.07 5.56 3.07 -1.97 -2.92 114.58 118.51 2vub h GLU 49 Ca 0.00 -0.10 -0.26 0.00 -0.50 0.00 0.00 59.36 58.50 2vub h GLU 49 Cb 0.58 0.02 -0.02 0.00 -0.84 0.00 0.00 28.75 28.49 2vub h GLU 49 CO 0.00 0.77 -1.30 1.25 -1.40 0.00 0.00 179.01 178.33 2vub h LEU 50 N -0.51 0.23 -6.75 1.33 5.85 -1.89 -3.32 115.31 110.25 2vub h LEU 50 Ca -0.01 -0.28 -0.61 0.00 0.84 0.00 0.00 57.88 57.82 2vub h LEU 50 Cb 0.79 -0.07 -0.41 0.00 0.37 0.00 0.00 40.66 41.34 2vub h LEU 50 CO 0.02 1.23 -0.71 -1.22 -0.34 0.00 0.00 178.44 177.42 2vub n TYR 51 N -3.40 1.99 -1.67 1.25 4.01 -0.39 -4.39 117.16 114.57 2vub n TYR 51 Ca -0.09 -3.99 -0.38 0.00 -0.16 0.00 0.00 57.90 53.28 2vub n TYR 51 Cb 1.01 -0.36 0.05 0.00 -0.31 0.00 0.00 39.34 39.72 2vub n TYR 51 CO 0.00 0.00 0.00 -2.30 -0.46 0.00 0.00 176.86 174.10 2vub n PRO 52 N 2.06 1.15 -3.96 -0.72 -0.02 -1.10 -4.32 135.00 128.09 2vub n PRO 52 Ca 0.24 0.44 -0.35 0.00 -2.02 0.00 0.00 63.50 61.80 2vub n PRO 52 Cb 0.40 -2.35 -0.11 0.00 -0.02 0.00 0.00 33.50 31.42 2vub n PRO 52 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 2vub s VAL 53 N -1.42 4.44 0.27 -1.45 1.01 -1.26 -1.11 120.40 120.89 2vub s VAL 53 Ca 0.76 -0.14 0.09 0.00 0.00 0.00 0.00 61.98 62.68 2vub s VAL 53 Cb -0.41 -3.03 -0.05 0.00 0.00 0.00 0.00 36.38 32.88 2vub s VAL 53 CO 0.46 0.41 -0.12 0.68 0.00 0.00 0.00 175.10 176.53 2vub s VAL 54 N 0.93 1.96 -0.14 2.92 -7.23 0.54 -4.95 120.40 114.43 2vub s VAL 54 Ca 0.03 -2.22 0.02 0.00 -1.81 0.00 0.00 61.98 57.99 2vub s VAL 54 Cb -0.14 -2.35 0.00 0.00 0.56 0.00 0.00 36.38 34.45 2vub s VAL 54 CO 0.03 -0.38 -0.19 -1.00 -0.31 0.00 0.00 175.10 173.25 2vub s HIS 55 N -2.82 2.71 -0.33 2.82 3.76 -1.26 -0.45 115.29 119.72 2vub s HIS 55 Ca 0.28 -1.17 0.03 0.00 -0.15 0.00 0.00 55.06 54.05 2vub s HIS 55 Cb 0.00 -1.84 0.10 0.00 1.11 0.00 0.00 32.58 31.95 2vub s HIS 55 CO 0.12 -0.53 0.04 0.42 -0.85 0.00 0.00 174.74 173.94 2vub s ILE 56 N 0.76 2.11 0.00 0.60 -1.09 -0.92 -4.99 121.20 117.67 2vub s ILE 56 Ca -0.07 -2.15 0.00 0.00 -2.23 0.00 0.00 60.65 56.19 2vub s ILE 56 Cb -0.16 -2.52 0.00 0.00 -1.58 0.00 0.00 42.46 38.20 2vub s ILE 56 CO -0.00 -0.54 0.00 0.61 -1.23 0.00 0.00 174.94 173.78 2vub n GLY 57 N 4.34 1.12 0.26 6.18 0.00 -1.26 -3.26 105.19 112.57 2vub n GLY 57 Ca 0.01 -0.74 0.07 0.00 0.00 0.00 0.00 46.02 45.37 2vub n GLY 57 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2vub n ASP 58 N 6.26 1.35 -4.87 1.61 5.68 -1.26 -5.00 116.55 120.32 2vub n ASP 58 Ca 0.00 -1.17 -0.32 0.00 -0.50 0.00 0.00 54.79 52.80 2vub n ASP 58 Cb 0.00 0.61 -0.05 0.00 -1.14 0.00 0.00 41.12 40.54 2vub n ASP 58 CO 0.00 0.00 0.00 -1.61 -1.33 0.00 0.00 177.20 174.26 2vub s GLU 59 N -2.00 3.80 -0.13 0.11 2.02 -1.20 -5.09 118.70 116.21 2vub s GLU 59 Ca 0.11 0.27 -0.06 0.00 0.02 0.00 0.00 54.97 55.30 2vub s GLU 59 Cb 0.12 -2.67 -0.04 0.00 0.10 0.00 0.00 34.13 31.65 2vub s GLU 59 CO 0.45 0.33 0.10 -1.12 0.02 0.00 0.00 175.26 175.04 2vub s SER 60 N -2.34 6.05 0.05 -0.19 0.01 -1.26 -2.16 113.70 113.86 2vub s SER 60 Ca 0.47 0.33 0.04 0.00 1.31 0.00 0.00 55.95 58.10 2vub s SER 60 Cb -0.11 -1.94 -0.02 0.00 0.21 0.00 0.00 66.02 64.15 2vub s SER 60 CO 0.21 0.35 -0.12 0.26 0.41 0.00 0.00 173.24 174.35 2vub s TRP 61 N -0.67 1.06 -0.10 2.43 0.52 0.40 -1.42 118.94 121.17 2vub s TRP 61 Ca 0.12 -0.42 -0.03 0.00 0.02 0.00 0.00 56.10 55.79 2vub s TRP 61 Cb -0.12 -0.62 -0.04 0.00 -1.15 0.00 0.00 33.47 31.55 2vub s TRP 61 CO 0.02 0.02 0.05 1.03 0.02 0.00 0.00 176.95 178.09 2vub s ARG 62 N -1.47 3.13 -0.36 4.98 1.81 0.11 -0.34 118.95 126.80 2vub s ARG 62 Ca -0.03 -0.32 -0.22 0.00 -1.72 0.00 0.00 55.73 53.44 2vub s ARG 62 Cb -0.09 -2.92 0.01 0.00 -0.45 0.00 0.00 34.95 31.50 2vub s ARG 62 CO 0.01 0.73 0.74 -1.64 -0.68 0.00 0.00 175.30 174.46 2vub s MET 63 N -0.94 3.72 -1.40 3.54 -1.94 -0.27 -1.31 119.30 120.71 2vub s MET 63 Ca 0.14 0.23 -0.12 0.00 -1.71 0.00 0.00 55.69 54.23 2vub s MET 63 Cb -0.12 -3.81 0.08 0.00 2.01 0.00 0.00 34.83 33.00 2vub s MET 63 CO 0.03 -0.82 2.12 -1.33 -0.01 0.00 0.00 175.02 175.01 2vub n MET 64 N 6.32 3.15 -0.31 2.03 0.00 -0.06 -4.27 117.12 123.98 2vub n MET 64 Ca 0.02 -2.92 0.13 0.00 0.00 0.00 0.00 57.70 54.93 2vub n MET 64 Cb 0.48 -3.15 0.31 0.00 0.00 0.00 0.00 33.22 30.86 2vub n MET 64 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 175.97 177.12 2vub h THR 65 N 3.88 0.47 0.00 2.03 2.02 -1.83 0.14 112.91 119.62 2vub h THR 65 Ca 0.52 -0.14 0.00 0.00 0.77 0.00 0.00 66.41 67.56 2vub h THR 65 Cb 0.63 0.04 0.00 0.00 -1.74 0.00 0.00 68.15 67.08 2vub h THR 65 CO 1.79 0.07 0.00 0.35 0.37 0.00 0.00 175.52 178.11 2vub n THR 66 N -5.05 0.23 -0.98 3.16 -2.24 -1.26 -2.38 114.28 105.75 2vub n THR 66 Ca 0.22 0.06 0.08 0.00 -2.27 0.00 0.00 64.05 62.14 2vub n THR 66 Cb 0.66 -0.74 0.29 0.00 -2.10 0.00 0.00 70.33 68.44 2vub n THR 66 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 2vub n ASP 67 N -1.16 4.23 -4.68 3.42 8.00 0.04 -5.03 116.55 121.37 2vub n ASP 67 Ca 0.12 -3.01 -0.41 0.00 0.71 0.00 0.00 54.79 52.20 2vub n ASP 67 Cb 0.12 -0.57 0.01 0.00 -0.02 0.00 0.00 41.12 40.65 2vub n ASP 67 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61 2vub n MET 68 N -0.31 1.82 -3.64 -1.24 0.00 -1.00 -4.57 117.12 108.17 2vub n MET 68 Ca 0.23 0.64 -0.11 0.00 -0.00 0.00 0.00 57.70 58.46 2vub n MET 68 Cb 0.95 -2.28 -0.05 0.00 0.00 0.00 0.00 33.22 31.84 2vub n MET 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 2vub s ALA 69 N -1.19 -0.96 -0.16 -5.12 0.00 -0.47 -5.00 121.76 108.87 2vub s ALA 69 Ca 0.60 0.07 -0.22 0.00 0.00 0.00 0.00 51.96 52.42 2vub s ALA 69 Cb -0.54 0.58 -0.03 0.00 0.00 0.00 0.00 23.12 23.13 2vub s ALA 69 CO 0.59 -0.58 0.66 0.45 0.00 0.00 0.00 175.76 176.87 2vub s SER 70 N -2.54 6.79 -0.04 0.00 0.15 -1.26 -0.92 113.70 115.88 2vub s SER 70 Ca 0.00 0.96 0.05 0.00 0.70 0.00 0.00 55.95 57.66 2vub s SER 70 Cb 0.01 -2.37 -0.01 0.00 -1.71 0.00 0.00 66.02 61.94 2vub s SER 70 CO -0.09 -0.23 -0.18 -0.69 1.20 0.00 0.00 173.24 173.25 2vub s VAL 71 N 1.57 1.48 0.30 4.45 1.01 -0.49 -4.94 120.40 123.78 2vub s VAL 71 Ca 0.32 -0.75 -0.29 0.00 0.00 0.00 0.00 61.98 61.25 2vub s VAL 71 Cb -0.16 -1.26 -0.10 0.00 0.00 0.00 0.00 36.38 34.85 2vub s VAL 71 CO 0.12 0.42 1.41 -2.16 0.00 0.00 0.00 175.10 174.90 2vub s PRO 72 N -0.06 4.26 0.61 2.72 0.04 -1.26 -1.02 135.00 140.29 2vub s PRO 72 Ca -0.02 2.33 0.33 0.00 0.04 0.00 0.00 61.00 63.68 2vub s PRO 72 Cb -0.11 -3.07 1.96 0.00 0.04 0.00 0.00 34.50 33.32 2vub s PRO 72 CO 0.02 -0.37 2.28 -0.39 0.04 0.00 0.00 177.00 178.58 2vub h VAL 73 N 3.27 0.40 0.00 -0.36 -1.51 -1.07 -2.25 116.25 114.73 2vub h VAL 73 Ca -0.48 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 64.99 2vub h VAL 73 Cb 1.22 0.99 0.00 0.00 -2.13 0.00 0.00 31.29 31.38 2vub h VAL 73 CO 0.71 0.00 0.00 0.77 -1.23 0.00 0.00 177.57 177.82 2vub h SER 74 N 0.00 0.00 -0.02 4.19 4.64 -1.91 -2.75 113.55 117.70 2vub h SER 74 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2vub h SER 74 Cb 0.02 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.11 2vub h SER 74 CO -0.00 0.00 -0.09 0.55 -0.87 0.00 0.00 176.83 176.42 2vub n VAL 75 N -2.43 0.00 -2.71 0.95 3.14 -0.84 -4.93 118.33 111.52 2vub n VAL 75 Ca 0.02 -0.45 -0.43 0.00 -2.96 0.00 0.00 64.34 60.52 2vub n VAL 75 Cb 0.24 1.36 -0.03 0.00 -1.06 0.00 0.00 33.84 34.35 2vub n VAL 75 CO 0.00 0.00 0.00 -0.63 -6.46 0.00 0.00 176.83 169.74 2vub s ILE 76 N -1.74 4.75 0.00 1.55 1.01 -1.04 -4.60 121.20 121.13 2vub s ILE 76 Ca 0.21 1.97 0.00 0.00 0.00 0.00 0.00 60.65 62.83 2vub s ILE 76 Cb 0.16 -4.28 0.00 0.00 0.01 0.00 0.00 42.46 38.35 2vub s ILE 76 CO 0.30 -0.09 0.00 0.61 0.00 0.00 0.00 174.94 175.76 2vub n GLY 77 N 3.27 1.11 3.79 6.18 0.00 0.20 -4.97 105.19 114.77 2vub n GLY 77 Ca 0.10 -1.53 -0.35 0.00 0.00 0.00 0.00 46.02 44.24 2vub n GLY 77 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2vub s GLU 78 N 0.91 3.84 -0.12 1.61 0.41 -1.26 -4.57 118.70 119.52 2vub s GLU 78 Ca 0.00 1.45 -0.29 0.00 -0.41 0.00 0.00 54.97 55.71 2vub s GLU 78 Cb 0.00 -2.21 -0.02 0.00 -1.78 0.00 0.00 34.13 30.12 2vub s GLU 78 CO 0.00 -0.41 1.25 -2.00 -0.49 0.00 0.00 175.26 173.60 2vub s GLU 79 N -3.03 4.28 -0.22 1.61 2.12 -1.26 -2.43 118.70 119.76 2vub s GLU 79 Ca 0.65 1.67 0.12 0.00 0.36 0.00 0.00 54.97 57.77 2vub s GLU 79 Cb -0.19 -3.69 -0.22 0.00 0.26 0.00 0.00 34.13 30.29 2vub s GLU 79 CO 0.23 -0.61 -0.04 1.33 -0.54 0.00 0.00 175.26 175.63 2vub n VAL 80 N 5.09 1.43 -3.84 3.70 0.24 0.12 -5.00 118.33 120.07 2vub n VAL 80 Ca 0.13 -0.74 -0.07 0.00 -2.04 0.00 0.00 64.34 61.61 2vub n VAL 80 Cb 0.45 -0.84 -0.01 0.00 -1.47 0.00 0.00 33.84 31.97 2vub n VAL 80 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2vub s ALA 81 N -2.50 -1.13 -0.10 2.33 0.00 -1.22 -5.01 121.76 114.13 2vub s ALA 81 Ca -0.20 -0.40 0.01 0.00 0.00 0.00 0.00 51.96 51.37 2vub s ALA 81 Cb 0.07 0.79 0.02 0.00 0.00 0.00 0.00 23.12 24.00 2vub s ALA 81 CO 0.74 -1.03 -0.13 0.34 0.00 0.00 0.00 175.76 175.68 2vub s ASP 82 N -2.97 2.26 -0.31 0.00 2.15 -1.26 -1.18 116.67 115.36 2vub s ASP 82 Ca 0.13 -0.38 0.08 0.00 0.43 0.00 0.00 52.55 52.81 2vub s ASP 82 Cb -0.05 -0.99 0.51 0.00 -0.30 0.00 0.00 42.92 42.09 2vub s ASP 82 CO 0.08 -0.01 1.49 0.18 -0.17 0.00 0.00 175.17 176.74 2vub n LEU 83 N 4.29 4.35 -0.01 -1.34 4.77 0.67 -4.72 117.00 124.99 2vub n LEU 83 Ca -0.19 -3.83 0.06 0.00 -0.03 0.00 0.00 56.01 52.03 2vub n LEU 83 Cb 0.51 -0.65 0.45 0.00 -2.33 0.00 0.00 43.42 41.41 2vub n LEU 83 CO 0.23 1.29 1.17 0.28 -1.33 0.00 0.00 177.39 179.03 2vub h SER 84 N 1.05 0.43 0.50 -1.43 0.02 -1.91 -0.84 113.55 111.36 2vub h SER 84 Ca 0.26 -0.01 0.00 0.00 -0.84 0.00 0.00 61.79 61.20 2vub h SER 84 Cb 1.71 -0.10 0.00 0.00 0.14 0.00 0.00 62.40 64.15 2vub h SER 84 CO 0.46 0.30 0.00 0.00 -1.14 0.00 0.00 176.83 176.44 2vub n HIS 85 N -4.48 0.53 -0.44 3.45 1.44 -1.26 -1.79 115.22 112.67 2vub n HIS 85 Ca 0.05 0.23 0.09 0.00 -2.01 0.00 0.00 57.72 56.07 2vub n HIS 85 Cb 0.15 -0.86 0.27 0.00 0.12 0.00 0.00 29.99 29.67 2vub n HIS 85 CO 0.00 0.00 0.00 0.54 -2.81 0.00 0.00 176.34 174.07 2vub n ARG 86 N -2.00 3.09 -0.31 -1.40 5.12 -0.32 -4.69 116.66 116.15 2vub n ARG 86 Ca 0.02 -2.55 0.12 0.00 -1.93 0.00 0.00 57.85 53.51 2vub n ARG 86 Cb 0.17 -1.59 0.27 0.00 -1.16 0.00 0.00 32.46 30.14 2vub n ARG 86 CO 0.00 0.00 0.00 1.49 -1.93 0.00 0.00 177.63 177.19 2vub h GLU 87 N 3.29 0.10 -0.58 5.56 4.81 -1.39 -0.98 114.58 125.40 2vub h GLU 87 Ca 0.00 -0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.22 2vub h GLU 87 Cb 1.08 -0.02 -0.03 0.00 0.63 0.00 0.00 28.75 30.41 2vub h GLU 87 CO 0.09 0.07 0.33 -0.91 -0.73 0.00 0.00 179.01 177.86 2vub h ASN 88 N 0.10 0.71 -0.43 1.04 -0.26 -1.85 -0.55 115.58 114.35 2vub h ASN 88 Ca 0.55 -0.08 -0.10 0.00 -0.56 0.00 0.00 56.30 56.11 2vub h ASN 88 Cb 1.10 -0.18 -0.01 0.00 -1.06 0.00 0.00 38.32 38.17 2vub h ASN 88 CO -0.76 0.58 -0.12 0.44 -1.06 0.00 0.00 177.43 176.51 2vub h ASP 89 N 0.78 0.84 -0.42 5.81 3.32 -1.57 -1.91 116.42 123.27 2vub h ASP 89 Ca 0.20 -0.37 -0.04 0.00 0.02 0.00 0.00 57.03 56.85 2vub h ASP 89 Cb 0.02 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.32 2vub h ASP 89 CO -0.04 1.02 0.12 0.40 -1.72 0.00 0.00 179.24 179.02 2vub h ILE 90 N 0.66 1.22 -0.59 0.35 2.04 -1.24 -1.33 117.51 118.61 2vub h ILE 90 Ca 0.11 -0.76 -0.00 0.00 1.00 0.00 0.00 64.86 65.21 2vub h ILE 90 Cb 0.65 0.93 -0.03 0.00 -0.74 0.00 0.00 36.82 37.63 2vub h ILE 90 CO 0.04 0.27 0.35 0.50 0.00 0.00 0.00 178.15 179.32 2vub h LYS 91 N 0.53 0.80 -0.72 2.37 3.64 -1.06 -1.94 116.57 120.20 2vub h LYS 91 Ca 0.13 -0.07 -0.07 0.00 -1.27 0.00 0.00 60.65 59.37 2vub h LYS 91 Cb 0.29 -0.17 -0.03 0.00 -0.41 0.00 0.00 32.23 31.91 2vub h LYS 91 CO -0.00 0.58 0.18 -0.91 -2.27 0.00 0.00 179.45 177.03 2vub h ASN 92 N 0.80 1.09 0.08 4.20 -0.26 -1.13 -0.53 115.58 119.83 2vub h ASN 92 Ca 0.21 -0.23 -0.00 0.00 -0.56 0.00 0.00 56.30 55.72 2vub h ASN 92 Cb -0.02 -0.29 0.00 0.00 -1.06 0.00 0.00 38.32 36.96 2vub h ASN 92 CO -0.04 1.03 -0.04 0.00 -1.06 0.00 0.00 177.43 177.33 2vub h ALA 93 N 1.10 -0.11 -0.41 -0.83 0.00 -0.89 -0.50 119.26 117.61 2vub h ALA 93 Ca 0.23 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 55.07 2vub h ALA 93 Cb 0.37 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.18 2vub h ALA 93 CO 0.00 -0.54 0.16 0.82 0.00 0.00 0.00 179.25 179.70 2vub h ILE 94 N -0.15 1.20 -0.20 0.00 2.04 -1.26 -2.19 117.51 116.95 2vub h ILE 94 Ca -0.01 -0.61 -0.06 0.00 1.00 0.00 0.00 64.86 65.19 2vub h ILE 94 Cb 0.12 0.83 -0.01 0.00 -0.74 0.00 0.00 36.82 37.03 2vub h ILE 94 CO 0.02 0.22 -0.13 0.78 0.00 0.00 0.00 178.15 179.04 2vub h ASN 95 N 0.51 0.30 -0.32 1.72 2.35 -1.03 -2.62 115.58 116.51 2vub h ASN 95 Ca 0.14 -0.07 -0.08 0.00 -0.55 0.00 0.00 56.30 55.73 2vub h ASN 95 Cb 0.19 -0.08 -0.01 0.00 0.05 0.00 0.00 38.32 38.47 2vub h ASN 95 CO -0.01 0.46 -0.13 0.25 -1.65 0.00 0.00 177.43 176.35 2vub h LEU 96 N 0.30 0.66 -1.05 1.61 5.85 -0.86 0.85 115.31 122.68 2vub h LEU 96 Ca 0.06 -0.39 -0.03 0.00 0.84 0.00 0.00 57.88 58.36 2vub h LEU 96 Cb 0.41 -0.18 -0.03 0.00 0.37 0.00 0.00 40.66 41.23 2vub h LEU 96 CO 0.02 0.91 0.32 -0.03 -0.34 0.00 0.00 178.44 179.32 2vub h MET 97 N 0.42 1.00 0.03 1.25 4.05 -1.12 -0.25 114.93 120.31 2vub h MET 97 Ca 0.07 -0.14 -0.25 0.00 -0.28 0.00 0.00 59.70 59.11 2vub h MET 97 Cb 0.65 -0.18 -0.03 0.00 -0.80 0.00 0.00 31.60 31.24 2vub h MET 97 CO 0.04 0.78 -1.33 0.74 0.23 0.00 0.00 176.91 177.37 2vub h PHE 98 N 0.99 0.12 -0.13 1.39 0.04 -1.45 -3.42 116.94 114.47 2vub h PHE 98 Ca 0.24 -0.08 0.00 0.00 2.80 0.00 0.00 57.97 60.93 2vub h PHE 98 Cb 0.12 -0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.27 2vub h PHE 98 CO 0.01 1.52 0.00 0.91 -0.60 0.00 0.00 178.31 180.15 2vub n TRP 99 N -4.25 0.15 -1.54 -0.55 7.02 0.29 -5.06 117.44 113.51 2vub n TRP 99 Ca -0.30 -0.13 -0.48 0.00 -1.02 0.00 0.00 57.50 55.56 2vub n TRP 99 Cb 0.75 -0.01 -0.03 0.00 -2.42 0.00 0.00 31.31 29.60 2vub n TRP 99 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 177.69 176.08 2vub n GLY 100 N 0.78 -0.47 0.48 6.99 0.00 -0.10 -4.96 105.19 107.90 2vub n GLY 100 Ca 0.10 0.44 0.06 0.00 0.00 0.00 0.00 46.02 46.62 2vub n GLY 100 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71