#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 2.18 -0.94 0.03 7.27 -1.25 -2.41 117.38 122.26 2vub n GLN 2 Ca 0.00 0.77 0.00 0.00 0.07 0.00 0.00 57.00 57.84 2vub n GLN 2 Cb 0.00 -2.44 0.00 0.00 2.41 0.00 0.00 30.24 30.21 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 1.58 0.00 -3.56 3.69 3.72 0.16 -4.91 117.46 118.13 2vub n PHE 3 Ca 0.09 0.00 -0.34 0.00 -0.05 0.00 0.00 57.45 57.15 2vub n PHE 3 Cb 0.33 -0.68 -0.05 0.00 -0.94 0.00 0.00 39.48 38.14 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 -0.62 3.76 -0.15 -1.08 3.01 -1.01 -0.18 119.74 123.47 2vub s LYS 4 Ca 0.00 0.17 -0.06 0.00 -1.01 0.00 0.00 55.97 55.07 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 0.04 0.14 0.51 0.00 0.00 175.35 176.57 2vub s VAL 5 N -1.45 4.61 0.30 3.17 -7.23 -0.20 -1.06 120.40 118.53 2vub s VAL 5 Ca 0.35 -0.11 0.05 0.00 -1.81 0.00 0.00 61.98 60.46 2vub s VAL 5 Cb -0.14 -3.03 -0.06 0.00 0.56 0.00 0.00 36.38 33.71 2vub s VAL 5 CO 0.19 0.51 0.00 -0.31 -0.31 0.00 0.00 175.10 175.18 2vub s TYR 6 N -0.03 1.94 0.35 2.82 2.02 0.14 -0.63 117.35 123.95 2vub s TYR 6 Ca 0.05 -0.83 0.02 0.00 -0.37 0.00 0.00 57.07 55.94 2vub s TYR 6 Cb -0.12 -1.20 -0.02 0.00 -0.40 0.00 0.00 41.96 40.22 2vub s TYR 6 CO 0.01 0.13 0.54 0.95 -1.57 0.00 0.00 175.55 175.61 2vub s THR 7 N -3.17 4.65 -0.20 -0.71 -4.23 -1.13 -1.30 115.64 109.56 2vub s THR 7 Ca 0.33 -0.66 -0.06 0.00 -1.18 0.00 0.00 61.69 60.12 2vub s THR 7 Cb 0.06 -3.68 -0.03 0.00 1.34 0.00 0.00 72.50 70.19 2vub s THR 7 CO 0.13 -0.39 0.03 -0.47 -0.54 0.00 0.00 174.62 173.39 2vub s TYR 8 N -2.30 3.12 0.14 3.99 5.04 -1.12 -1.05 117.35 125.16 2vub s TYR 8 Ca 0.42 -0.22 -0.15 0.00 -2.44 0.00 0.00 57.07 54.69 2vub s TYR 8 Cb -0.10 -2.09 0.00 0.00 0.35 0.00 0.00 41.96 40.12 2vub s TYR 8 CO 0.34 -0.08 1.64 0.87 -1.34 0.00 0.00 175.55 176.98 2vub h LYS 9 N 7.22 0.70 -7.31 4.97 1.57 -1.79 -3.45 116.57 118.48 2vub h LYS 9 Ca -0.36 -0.17 -0.48 0.00 -1.87 0.00 0.00 60.65 57.77 2vub h LYS 9 Cb 1.18 -0.09 0.16 0.00 0.08 0.00 0.00 32.23 33.55 2vub h LYS 9 CO 0.64 0.70 0.23 1.03 -0.57 0.00 0.00 179.45 181.48 2vub s ARG 10 N -5.31 1.11 0.20 3.15 0.52 -1.26 -4.97 118.95 112.39 2vub s ARG 10 Ca -0.13 0.90 0.18 0.00 -0.52 0.00 0.00 55.73 56.16 2vub s ARG 10 Cb 0.11 -1.79 0.01 0.00 0.52 0.00 0.00 34.95 33.79 2vub s ARG 10 CO 0.78 -2.36 1.14 1.49 0.02 0.00 0.00 175.30 176.36 2vub h GLU 11 N -1.64 0.00 -7.70 3.54 4.22 -1.90 -3.48 114.58 107.62 2vub h GLU 11 Ca -0.50 0.00 -0.45 0.00 0.08 0.00 0.00 59.36 58.50 2vub h GLU 11 Cb 1.28 0.00 0.15 0.00 0.50 0.00 0.00 28.75 30.69 2vub h GLU 11 CO 0.53 0.26 0.37 -1.54 -2.18 0.00 0.00 179.01 176.45 2vub s SER 12 N -5.94 3.10 0.00 1.04 1.04 -1.26 -4.79 113.70 106.89 2vub s SER 12 Ca 0.01 0.47 0.00 0.00 0.48 0.00 0.00 55.95 56.91 2vub s SER 12 Cb 0.08 -0.66 0.00 0.00 0.10 0.00 0.00 66.02 65.54 2vub s SER 12 CO 0.77 -2.76 0.00 0.54 0.98 0.00 0.00 173.24 172.77 2vub n ARG 13 N -3.82 0.00 -3.76 4.02 1.74 -1.26 -4.69 116.66 108.88 2vub n ARG 13 Ca 0.13 0.00 -0.21 0.00 -0.77 0.00 0.00 57.85 57.00 2vub n ARG 13 Cb 0.60 0.00 -0.04 0.00 -1.02 0.00 0.00 32.46 32.00 2vub n ARG 13 CO 0.00 0.00 0.00 0.71 -1.52 0.00 0.00 177.63 176.82 2vub s TYR 14 N 0.00 2.81 0.00 -1.55 2.02 -1.26 -5.03 117.35 114.34 2vub s TYR 14 Ca 0.00 -0.38 0.00 0.00 -0.37 0.00 0.00 57.07 56.32 2vub s TYR 14 Cb 0.00 -1.91 0.00 0.00 -0.40 0.00 0.00 41.96 39.65 2vub s TYR 14 CO 0.00 0.10 0.00 -2.13 -1.57 0.00 0.00 175.55 171.95 2vub n ARG 15 N -1.41 0.08 -3.82 -0.62 0.00 -1.26 -4.72 116.66 104.91 2vub n ARG 15 Ca -0.00 0.00 -0.12 0.00 -0.00 0.00 0.00 57.85 57.73 2vub n ARG 15 Cb 0.61 -0.75 -0.12 0.00 0.00 0.00 0.00 32.46 32.20 2vub n ARG 15 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.63 176.46 2vub s LEU 16 N -3.95 1.34 0.12 6.15 2.96 -1.26 -2.79 118.68 121.24 2vub s LEU 16 Ca 0.00 0.25 -0.14 0.00 -0.22 0.00 0.00 54.13 54.01 2vub s LEU 16 Cb 0.00 0.66 0.03 0.00 0.50 0.00 0.00 46.19 47.37 2vub s LEU 16 CO 0.00 -0.14 0.35 0.72 -1.32 0.00 0.00 176.35 175.97 2vub s PHE 17 N -0.24 -0.11 -0.17 5.38 -0.12 -0.42 -1.42 117.98 120.88 2vub s PHE 17 Ca -0.03 -0.24 -0.04 0.00 -0.05 0.00 0.00 56.93 56.57 2vub s PHE 17 Cb -0.03 0.18 -0.03 0.00 -0.63 0.00 0.00 43.02 42.52 2vub s PHE 17 CO 0.01 -0.67 -0.02 0.08 -0.05 0.00 0.00 175.22 174.57 2vub s VAL 18 N -3.82 4.01 -0.13 -2.49 1.01 0.27 -0.68 120.40 118.57 2vub s VAL 18 Ca 0.04 -0.31 -0.29 0.00 0.00 0.00 0.00 61.98 61.41 2vub s VAL 18 Cb 0.02 -2.78 -0.01 0.00 0.00 0.00 0.00 36.38 33.61 2vub s VAL 18 CO -0.11 0.48 1.16 -0.62 0.00 0.00 0.00 175.10 176.00 2vub s ASP 19 N 0.48 7.06 0.00 3.32 -1.08 -0.23 -0.92 116.67 125.31 2vub s ASP 19 Ca -0.02 1.64 0.02 0.00 -0.52 0.00 0.00 52.55 53.67 2vub s ASP 19 Cb -0.14 -2.55 0.05 0.00 -1.46 0.00 0.00 42.92 38.82 2vub s ASP 19 CO 0.02 -0.63 0.96 1.33 0.52 0.00 0.00 175.17 177.37 2vub n VAL 20 N 4.98 0.83 -3.01 1.11 0.24 -0.43 0.35 118.33 122.40 2vub n VAL 20 Ca 0.12 -0.91 -0.34 0.00 -2.04 0.00 0.00 64.34 61.17 2vub n VAL 20 Cb 0.46 0.59 -0.06 0.00 -1.47 0.00 0.00 33.84 33.36 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 -0.86 4.16 0.53 7.34 0.74 -1.21 -4.91 119.66 125.45 2vub s GLN 21 Ca 0.04 0.89 -0.22 0.00 0.05 0.00 0.00 55.36 56.12 2vub s GLN 21 Cb 0.02 -2.46 -0.05 0.00 1.10 0.00 0.00 33.01 31.61 2vub s GLN 21 CO 0.03 0.15 1.37 0.45 -0.55 0.00 0.00 175.29 176.74 2vub s SER 22 N -2.09 5.38 0.08 6.67 0.15 -1.26 -3.90 113.70 118.73 2vub s SER 22 Ca 0.54 2.79 0.26 0.00 0.70 0.00 0.00 55.95 60.24 2vub s SER 22 Cb -0.12 -2.64 1.03 0.00 -1.71 0.00 0.00 66.02 62.58 2vub s SER 22 CO 0.17 -1.50 1.82 0.47 1.20 0.00 0.00 173.24 175.41 2vub n ASP 23 N -0.88 0.28 0.02 5.45 8.00 -1.26 -2.90 116.55 125.26 2vub n ASP 23 Ca 0.09 0.53 0.12 0.00 0.71 0.00 0.00 54.79 56.24 2vub n ASP 23 Cb 0.44 -0.61 0.14 0.00 -0.02 0.00 0.00 41.12 41.08 2vub n ASP 23 CO 0.00 0.00 0.00 2.30 -0.39 0.00 0.00 177.20 179.11 2vub n ILE 24 N -1.77 0.10 -3.54 0.53 -5.35 -1.26 -4.76 119.36 103.32 2vub n ILE 24 Ca 0.06 -0.11 -0.42 0.00 -0.27 0.00 0.00 62.75 62.01 2vub n ILE 24 Cb 0.34 0.24 -0.10 0.00 -1.74 0.00 0.00 39.64 38.39 2vub n ILE 24 CO 0.00 0.00 0.00 -0.63 -1.76 0.00 0.00 176.55 174.16 2vub s ILE 25 N -3.08 4.66 -0.25 7.28 -1.09 -1.14 -5.06 121.20 122.51 2vub s ILE 25 Ca 0.08 -1.11 -0.09 0.00 -2.23 0.00 0.00 60.65 57.30 2vub s ILE 25 Cb 0.16 -3.74 -0.04 0.00 -1.58 0.00 0.00 42.46 37.25 2vub s ILE 25 CO 0.75 -0.44 0.14 -1.81 -1.23 0.00 0.00 174.94 172.35 2vub s ASP 26 N 2.05 5.74 0.12 3.58 1.01 -1.26 -4.77 116.67 123.14 2vub s ASP 26 Ca 0.03 -0.03 -0.16 0.00 0.71 0.00 0.00 52.55 53.10 2vub s ASP 26 Cb -0.22 -2.04 -0.03 0.00 1.01 0.00 0.00 42.92 41.63 2vub s ASP 26 CO 0.05 0.00 1.60 0.74 0.21 0.00 0.00 175.17 177.77 2vub h THR 27 N 5.29 1.23 -0.18 -1.27 2.02 -1.98 -3.47 112.91 114.56 2vub h THR 27 Ca -0.37 -0.82 0.00 0.00 0.77 0.00 0.00 66.41 66.00 2vub h THR 27 Cb 1.18 1.09 0.00 0.00 -1.74 0.00 0.00 68.15 68.68 2vub h THR 27 CO 0.60 0.28 0.00 -0.81 0.37 0.00 0.00 175.52 175.95 2vub n PRO 28 N -4.58 2.04 0.03 6.66 -0.04 -1.26 -4.90 135.00 132.95 2vub n PRO 28 Ca -0.01 -1.90 0.12 0.00 -0.04 0.00 0.00 63.50 61.67 2vub n PRO 28 Cb 0.22 -1.41 0.50 0.00 -0.04 0.00 0.00 33.50 32.77 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 1.18 -1.39 3.25 0.55 0.00 -1.26 -4.80 105.19 102.72 2vub n GLY 29 Ca 0.14 -0.06 -0.14 0.00 0.00 0.00 0.00 46.02 45.95 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 -3.04 1.34 -0.06 1.61 0.52 -1.26 -1.08 118.95 116.99 2vub s ARG 30 Ca 0.11 -1.73 -0.05 0.00 -0.52 0.00 0.00 55.73 53.54 2vub s ARG 30 Cb 0.15 0.12 0.02 0.00 0.52 0.00 0.00 34.95 35.76 2vub s ARG 30 CO 0.46 -0.40 0.15 1.03 0.02 0.00 0.00 175.30 176.56 2vub s ARG 31 N -4.03 0.17 -0.08 3.54 1.81 -0.22 -4.37 118.95 115.78 2vub s ARG 31 Ca 0.39 0.22 -0.30 0.00 -1.72 0.00 0.00 55.73 54.32 2vub s ARG 31 Cb 0.06 0.07 -0.02 0.00 -0.45 0.00 0.00 34.95 34.61 2vub s ARG 31 CO 0.14 -0.03 1.07 -1.64 -0.68 0.00 0.00 175.30 174.17 2vub s MET 32 N 0.15 4.40 0.12 3.54 -1.94 -1.26 -1.51 119.30 122.81 2vub s MET 32 Ca -0.01 1.49 0.05 0.00 -1.71 0.00 0.00 55.69 55.52 2vub s MET 32 Cb -0.02 -3.54 -0.04 0.00 2.01 0.00 0.00 34.83 33.24 2vub s MET 32 CO -0.00 -0.35 -0.12 0.14 -0.01 0.00 0.00 175.02 174.68 2vub s VAL 33 N 2.02 1.20 -0.17 -6.03 -7.23 -0.11 -1.31 120.40 108.76 2vub s VAL 33 Ca 0.51 -1.80 0.01 0.00 -1.81 0.00 0.00 61.98 58.90 2vub s VAL 33 Cb -0.21 -1.58 0.02 0.00 0.56 0.00 0.00 36.38 35.17 2vub s VAL 33 CO 0.20 -0.54 -0.20 -0.63 -0.31 0.00 0.00 175.10 173.62 2vub s ILE 34 N -2.54 2.03 0.50 -0.62 1.01 -0.09 -1.41 121.20 120.08 2vub s ILE 34 Ca 0.10 -0.93 -0.21 0.00 0.00 0.00 0.00 60.65 59.62 2vub s ILE 34 Cb -0.02 -1.83 -0.07 0.00 0.01 0.00 0.00 42.46 40.54 2vub s ILE 34 CO 0.02 0.54 1.12 -2.84 0.00 0.00 0.00 174.94 173.77 2vub s PRO 35 N 1.24 3.60 0.02 2.79 0.02 -1.26 -0.56 135.00 140.85 2vub s PRO 35 Ca 0.03 1.60 0.01 0.00 0.02 0.00 0.00 61.00 62.66 2vub s PRO 35 Cb -0.13 -2.16 -0.04 0.00 0.02 0.00 0.00 34.50 32.19 2vub s PRO 35 CO -0.11 -0.65 0.09 -0.51 -0.33 0.00 0.00 177.00 175.49 2vub s LEU 36 N -3.47 3.90 0.07 -5.54 1.43 -0.51 -0.79 118.68 113.78 2vub s LEU 36 Ca 0.68 0.11 0.04 0.00 -1.03 0.00 0.00 54.13 53.93 2vub s LEU 36 Cb -0.23 -2.38 -0.03 0.00 0.03 0.00 0.00 46.19 43.57 2vub s LEU 36 CO 0.27 0.24 -0.11 0.00 0.23 0.00 0.00 176.35 176.98 2vub s ALA 37 N -1.27 0.99 0.19 4.21 0.00 -0.31 -4.64 121.76 120.93 2vub s ALA 37 Ca 0.26 -1.02 -0.32 0.00 0.00 0.00 0.00 51.96 50.87 2vub s ALA 37 Cb -0.12 -0.01 -0.12 0.00 0.00 0.00 0.00 23.12 22.87 2vub s ALA 37 CO 0.17 0.03 1.71 0.45 0.00 0.00 0.00 175.76 178.12 2vub n SER 38 N 1.01 3.82 0.26 0.00 2.88 -1.26 -0.01 113.62 120.33 2vub n SER 38 Ca -0.19 1.06 0.13 0.00 -1.33 0.00 0.00 58.87 58.53 2vub n SER 38 Cb 0.56 -1.54 0.79 0.00 -0.75 0.00 0.00 64.21 63.26 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 6.75 1.79 0.00 -1.46 0.00 -1.55 -1.33 119.26 123.45 2vub h ALA 39 Ca -0.44 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.46 2vub h ALA 39 Cb 1.21 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 19.01 2vub h ALA 39 CO 0.94 -0.06 -0.04 0.00 0.00 0.00 0.00 179.25 180.09 2vub h ARG 40 N 0.00 0.00 0.00 0.00 3.08 -1.89 -2.77 114.38 112.80 2vub h ARG 40 Ca 0.02 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.07 2vub h ARG 40 Cb 0.09 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.14 2vub h ARG 40 CO -0.00 0.04 0.00 1.28 -1.07 0.00 0.00 179.97 180.22 2vub n LEU 41 N -3.22 0.67 -4.26 3.04 4.32 -0.50 -4.74 117.00 112.31 2vub n LEU 41 Ca -0.01 0.60 -0.29 0.00 -0.02 0.00 0.00 56.01 56.30 2vub n LEU 41 Cb 0.24 -0.44 -0.16 0.00 -1.62 0.00 0.00 43.42 41.44 2vub n LEU 41 CO 0.26 -0.32 -0.54 -0.76 -1.22 0.00 0.00 177.39 174.81 2vub s LEU 42 N -4.35 2.04 0.81 2.23 1.02 -1.05 -5.10 118.68 114.29 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 -1.18 0.08 0.00 0.02 0.00 0.00 46.19 45.23 2vub s LEU 42 CO 0.50 0.28 1.11 -0.94 0.02 0.00 0.00 176.35 177.32 2vub s SER 43 N -0.54 4.39 0.17 2.29 1.04 -1.26 -4.93 113.70 114.86 2vub s SER 43 Ca 0.09 1.16 0.20 0.00 0.48 0.00 0.00 55.95 57.88 2vub s SER 43 Cb -0.09 -1.85 0.85 0.00 0.10 0.00 0.00 66.02 65.03 2vub s SER 43 CO -0.01 -2.02 1.61 0.47 0.98 0.00 0.00 173.24 174.28 2vub n ASP 44 N -3.44 0.43 0.06 7.02 9.92 -1.26 -2.47 116.55 126.81 2vub n ASP 44 Ca 0.07 0.61 0.11 0.00 -0.53 0.00 0.00 54.79 55.05 2vub n ASP 44 Cb 0.57 -0.70 0.44 0.00 -0.64 0.00 0.00 41.12 40.80 2vub n ASP 44 CO 0.00 0.00 0.00 0.29 0.13 0.00 0.00 177.20 177.62 2vub n LYS 45 N -1.98 0.10 -2.79 -1.24 4.01 -1.26 -4.72 118.16 110.28 2vub n LYS 45 Ca 0.02 0.24 -0.42 0.00 -0.51 0.00 0.00 58.31 57.64 2vub n LYS 45 Cb 0.19 -1.66 -0.03 0.00 -0.51 0.00 0.00 35.03 33.02 2vub n LYS 45 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 2vub s VAL 46 N -3.11 4.83 -0.31 -0.18 1.01 -1.03 -4.96 120.40 116.65 2vub s VAL 46 Ca 0.08 1.84 -0.43 0.00 0.00 0.00 0.00 61.98 63.48 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 0.42 0.02 1.55 -0.24 0.00 0.00 0.00 175.10 176.85 2vub n SER 47 N 5.09 1.46 0.01 3.32 2.88 -1.26 -4.87 113.62 120.25 2vub n SER 47 Ca 0.07 1.14 0.13 0.00 -1.33 0.00 0.00 58.87 58.88 2vub n SER 47 Cb 0.49 -1.00 0.49 0.00 -0.75 0.00 0.00 64.21 63.44 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 3.97 0.02 -0.03 -1.46 1.74 -1.26 -1.47 116.66 118.17 2vub n ARG 48 Ca 0.27 0.01 -0.15 0.00 -0.77 0.00 0.00 57.85 57.21 2vub n ARG 48 Cb 0.04 -1.52 -0.11 0.00 -1.02 0.00 0.00 32.46 29.85 2vub n ARG 48 CO 0.00 0.00 0.00 1.49 -1.52 0.00 0.00 177.63 177.60 2vub h GLU 49 N 0.00 0.17 0.15 5.56 4.81 -1.98 -3.10 114.58 120.18 2vub h GLU 49 Ca 0.00 -0.16 -0.30 0.00 -0.13 0.00 0.00 59.36 58.77 2vub h GLU 49 Cb 0.52 0.04 0.00 0.00 0.63 0.00 0.00 28.75 29.95 2vub h GLU 49 CO 0.00 0.87 -1.45 1.25 -0.73 0.00 0.00 179.01 178.95 2vub h LEU 50 N -0.48 0.49 -7.05 1.64 5.85 -1.90 -3.35 115.31 110.51 2vub h LEU 50 Ca -0.02 -0.60 -0.62 0.00 0.84 0.00 0.00 57.88 57.48 2vub h LEU 50 Cb 0.93 -0.16 -0.42 0.00 0.37 0.00 0.00 40.66 41.39 2vub h LEU 50 CO 0.04 1.48 -0.59 -0.31 -0.34 0.00 0.00 178.44 178.73 2vub s TYR 51 N -2.62 3.47 0.61 1.25 2.02 -0.54 -4.44 117.35 117.08 2vub s TYR 51 Ca -0.08 -3.30 -0.19 0.00 -0.37 0.00 0.00 57.07 53.13 2vub s TYR 51 Cb 0.06 -2.63 -0.03 0.00 -0.40 0.00 0.00 41.96 38.96 2vub s TYR 51 CO 0.88 -0.56 1.17 -2.30 -1.57 0.00 0.00 175.55 173.17 2vub n PRO 52 N 1.99 1.14 -3.90 -1.71 -0.02 -1.17 -4.35 135.00 126.98 2vub n PRO 52 Ca 0.20 0.44 -0.36 0.00 -2.02 0.00 0.00 63.50 61.77 2vub n PRO 52 Cb 0.36 -2.39 -0.11 0.00 -0.02 0.00 0.00 33.50 31.34 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 -1.41 4.57 0.27 -1.45 1.01 -1.26 -1.12 120.40 121.01 2vub s VAL 53 Ca 0.78 -0.10 0.09 0.00 0.00 0.00 0.00 61.98 62.75 2vub s VAL 53 Cb -0.41 -3.10 -0.05 0.00 0.00 0.00 0.00 36.38 32.82 2vub s VAL 53 CO 0.45 0.39 -0.13 0.68 0.00 0.00 0.00 175.10 176.50 2vub s VAL 54 N 1.00 2.03 -0.11 2.92 -7.23 0.48 -4.95 120.40 114.53 2vub s VAL 54 Ca 0.04 -2.25 0.02 0.00 -1.81 0.00 0.00 61.98 57.99 2vub s VAL 54 Cb -0.14 -2.35 -0.01 0.00 0.56 0.00 0.00 36.38 34.45 2vub s VAL 54 CO 0.03 -0.38 -0.20 -1.00 -0.31 0.00 0.00 175.10 173.24 2vub s HIS 55 N -2.78 2.65 -0.29 2.82 3.76 -1.26 -0.59 115.29 119.60 2vub s HIS 55 Ca 0.29 -0.89 -0.01 0.00 -0.15 0.00 0.00 55.06 54.30 2vub s HIS 55 Cb -0.00 -1.76 0.09 0.00 1.11 0.00 0.00 32.58 32.02 2vub s HIS 55 CO 0.12 -0.34 0.08 0.42 -0.85 0.00 0.00 174.74 174.18 2vub s ILE 56 N 0.33 0.96 0.00 0.60 1.01 -0.93 -5.01 121.20 118.16 2vub s ILE 56 Ca -0.16 -1.35 0.00 0.00 0.00 0.00 0.00 60.65 59.15 2vub s ILE 56 Cb -0.17 -1.66 0.00 0.00 0.01 0.00 0.00 42.46 40.64 2vub s ILE 56 CO 0.08 -0.58 0.00 0.61 0.00 0.00 0.00 174.94 175.05 2vub n GLY 57 N 4.82 1.18 0.25 6.18 0.00 -1.26 -3.25 105.19 113.11 2vub n GLY 57 Ca -0.03 -0.73 0.07 0.00 0.00 0.00 0.00 46.02 45.33 2vub n GLY 57 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2vub n ASP 58 N 6.27 1.30 -4.89 1.61 8.00 -1.26 -5.00 116.55 122.58 2vub n ASP 58 Ca 0.00 -1.15 -0.31 0.00 0.71 0.00 0.00 54.79 54.04 2vub n ASP 58 Cb 0.00 0.60 -0.05 0.00 -0.02 0.00 0.00 41.12 41.66 2vub n ASP 58 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 2vub s GLU 59 N -1.89 3.73 -0.12 -1.24 2.02 -1.20 -5.10 118.70 114.90 2vub s GLU 59 Ca 0.10 0.15 -0.06 0.00 0.02 0.00 0.00 54.97 55.19 2vub s GLU 59 Cb 0.11 -2.67 -0.04 0.00 0.10 0.00 0.00 34.13 31.64 2vub s GLU 59 CO 0.41 0.30 0.09 -1.12 0.02 0.00 0.00 175.26 174.96 2vub s SER 60 N -2.63 5.94 0.05 -0.19 0.01 -1.26 -2.18 113.70 113.45 2vub s SER 60 Ca 0.46 0.31 0.04 0.00 1.31 0.00 0.00 55.95 58.07 2vub s SER 60 Cb -0.11 -1.88 -0.02 0.00 0.21 0.00 0.00 66.02 64.21 2vub s SER 60 CO 0.24 0.36 -0.12 0.26 0.41 0.00 0.00 173.24 174.39 2vub s TRP 61 N -0.73 1.05 -0.08 2.43 0.52 0.24 -1.48 118.94 120.89 2vub s TRP 61 Ca 0.13 -0.41 -0.03 0.00 0.02 0.00 0.00 56.10 55.81 2vub s TRP 61 Cb -0.12 -0.61 -0.04 0.00 -1.15 0.00 0.00 33.47 31.55 2vub s TRP 61 CO 0.03 0.01 0.05 1.03 0.02 0.00 0.00 176.95 178.09 2vub s ARG 62 N -1.39 3.11 -0.37 4.98 1.81 0.99 -0.39 118.95 127.70 2vub s ARG 62 Ca -0.02 -0.35 -0.22 0.00 -1.72 0.00 0.00 55.73 53.42 2vub s ARG 62 Cb -0.09 -2.90 0.01 0.00 -0.45 0.00 0.00 34.95 31.52 2vub s ARG 62 CO 0.01 0.72 0.72 -1.64 -0.68 0.00 0.00 175.30 174.43 2vub s MET 63 N -1.02 3.70 -1.40 3.54 -1.94 -0.28 -1.17 119.30 120.74 2vub s MET 63 Ca 0.15 0.17 -0.12 0.00 -1.71 0.00 0.00 55.69 54.18 2vub s MET 63 Cb -0.12 -3.82 0.08 0.00 2.01 0.00 0.00 34.83 32.99 2vub s MET 63 CO 0.04 -0.82 2.11 -1.33 -0.01 0.00 0.00 175.02 175.01 2vub n MET 64 N 6.28 3.14 -0.30 2.03 0.00 0.03 -4.26 117.12 124.04 2vub n MET 64 Ca 0.01 -2.93 0.12 0.00 0.00 0.00 0.00 57.70 54.91 2vub n MET 64 Cb 0.48 -3.15 0.29 0.00 0.00 0.00 0.00 33.22 30.84 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 3.89 0.42 0.00 2.03 2.02 -1.83 0.16 112.91 119.60 2vub h THR 65 Ca 0.51 -0.11 0.00 0.00 0.77 0.00 0.00 66.41 67.59 2vub h THR 65 Cb 0.63 0.08 0.00 0.00 -1.74 0.00 0.00 68.15 67.12 2vub h THR 65 CO 1.80 0.06 0.00 0.35 0.37 0.00 0.00 175.52 178.09 2vub n THR 66 N -5.13 0.28 -0.90 3.16 -2.24 -1.26 -2.32 114.28 105.87 2vub n THR 66 Ca 0.21 0.07 0.08 0.00 -2.27 0.00 0.00 64.05 62.14 2vub n THR 66 Cb 0.65 -0.76 0.27 0.00 -2.10 0.00 0.00 70.33 68.39 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 -1.18 4.08 -4.66 3.42 8.00 0.04 -5.03 116.55 121.23 2vub n ASP 67 Ca 0.11 -2.90 -0.43 0.00 0.71 0.00 0.00 54.79 52.28 2vub n ASP 67 Cb 0.12 -0.54 -0.00 0.00 -0.02 0.00 0.00 41.12 40.68 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 -0.22 1.79 -3.66 -1.24 0.00 -0.98 -4.56 117.12 108.25 2vub n MET 68 Ca 0.22 0.63 -0.11 0.00 -0.00 0.00 0.00 57.70 58.43 2vub n MET 68 Cb 0.89 -2.18 -0.05 0.00 0.00 0.00 0.00 33.22 31.88 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 -1.13 -0.93 -0.16 -5.12 0.00 -0.50 -5.00 121.76 108.92 2vub s ALA 69 Ca 0.58 0.08 -0.22 0.00 0.00 0.00 0.00 51.96 52.41 2vub s ALA 69 Cb -0.59 0.53 -0.03 0.00 0.00 0.00 0.00 23.12 23.04 2vub s ALA 69 CO 0.60 -0.56 0.66 0.45 0.00 0.00 0.00 175.76 176.92 2vub s SER 70 N -2.46 6.78 -0.05 0.00 0.15 -1.26 -0.94 113.70 115.93 2vub s SER 70 Ca -0.01 0.95 0.04 0.00 0.70 0.00 0.00 55.95 57.64 2vub s SER 70 Cb 0.01 -2.37 -0.00 0.00 -1.71 0.00 0.00 66.02 61.94 2vub s SER 70 CO -0.08 -0.24 -0.18 -0.69 1.20 0.00 0.00 173.24 173.26 2vub s VAL 71 N 1.62 1.51 0.30 4.45 1.01 -0.57 -4.94 120.40 123.78 2vub s VAL 71 Ca 0.31 -0.76 -0.29 0.00 0.00 0.00 0.00 61.98 61.25 2vub s VAL 71 Cb -0.16 -1.29 -0.11 0.00 0.00 0.00 0.00 36.38 34.82 2vub s VAL 71 CO 0.12 0.43 1.46 -2.16 0.00 0.00 0.00 175.10 174.96 2vub s PRO 72 N 0.03 4.21 0.60 2.72 0.04 -1.26 -1.05 135.00 140.29 2vub s PRO 72 Ca -0.04 2.41 0.31 0.00 0.04 0.00 0.00 61.00 63.72 2vub s PRO 72 Cb -0.12 -3.05 1.86 0.00 0.04 0.00 0.00 34.50 33.23 2vub s PRO 72 CO 0.02 -0.45 2.24 -0.39 0.04 0.00 0.00 177.00 178.46 2vub h VAL 73 N 3.29 0.45 0.00 -0.36 -1.51 -1.42 -2.02 116.25 114.68 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 0.96 0.00 0.00 -2.13 0.00 0.00 31.29 31.35 2vub h VAL 73 CO 0.73 0.00 0.00 0.77 -1.23 0.00 0.00 177.57 177.84 2vub h SER 74 N 0.00 0.00 -0.02 4.19 4.64 -1.91 -2.72 113.55 117.73 2vub h SER 74 Ca 0.02 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.34 2vub h SER 74 Cb 0.10 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.19 2vub h SER 74 CO -0.00 0.00 -0.02 0.52 -0.87 0.00 0.00 176.83 176.46 2vub n VAL 75 N -2.33 0.00 -2.71 0.95 0.31 -0.76 -4.93 118.33 108.86 2vub n VAL 75 Ca 0.02 -0.49 -0.43 0.00 -0.01 0.00 0.00 64.34 63.43 2vub n VAL 75 Cb 0.23 1.36 -0.03 0.00 -0.91 0.00 0.00 33.84 34.49 2vub n VAL 75 CO 0.00 0.00 0.00 -0.63 -1.32 0.00 0.00 176.83 174.88 2vub s ILE 76 N -1.53 4.74 0.00 2.52 1.01 -1.03 -2.14 121.20 124.78 2vub s ILE 76 Ca 0.20 1.95 0.00 0.00 0.00 0.00 0.00 60.65 62.81 2vub s ILE 76 Cb 0.15 -4.28 0.00 0.00 0.01 0.00 0.00 42.46 38.34 2vub s ILE 76 CO 0.24 -0.10 0.00 0.61 0.00 0.00 0.00 174.94 175.69 2vub n GLY 77 N 3.31 1.08 3.79 6.18 0.00 -0.22 -4.92 105.19 114.42 2vub n GLY 77 Ca 0.10 -1.52 -0.35 0.00 0.00 0.00 0.00 46.02 44.25 2vub n GLY 77 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2vub s GLU 78 N 0.76 3.88 -0.11 1.61 -1.05 -1.26 -4.64 118.70 117.89 2vub s GLU 78 Ca 0.00 1.41 -0.30 0.00 -0.15 0.00 0.00 54.97 55.94 2vub s GLU 78 Cb 0.00 -2.21 -0.03 0.00 -0.44 0.00 0.00 34.13 31.45 2vub s GLU 78 CO 0.00 -0.37 1.30 -2.00 0.95 0.00 0.00 175.26 175.14 2vub s GLU 79 N -3.04 4.26 -0.22 -4.83 2.12 -1.26 -2.85 118.70 112.88 2vub s GLU 79 Ca 0.65 1.75 0.11 0.00 0.36 0.00 0.00 54.97 57.84 2vub s GLU 79 Cb -0.18 -3.71 -0.21 0.00 0.26 0.00 0.00 34.13 30.29 2vub s GLU 79 CO 0.22 -0.64 -0.06 0.28 -0.54 0.00 0.00 175.26 174.52 2vub n VAL 80 N 5.11 1.38 -3.84 3.70 0.31 0.19 -5.01 118.33 120.18 2vub n VAL 80 Ca 0.13 -0.71 -0.07 0.00 -0.01 0.00 0.00 64.34 63.68 2vub n VAL 80 Cb 0.45 -0.88 -0.00 0.00 -0.91 0.00 0.00 33.84 32.50 2vub n VAL 80 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2vub s ALA 81 N -2.48 -1.08 -0.10 3.52 0.00 -1.20 -5.00 121.76 115.42 2vub s ALA 81 Ca -0.20 -0.45 0.01 0.00 0.00 0.00 0.00 51.96 51.32 2vub s ALA 81 Cb 0.07 0.77 0.02 0.00 0.00 0.00 0.00 23.12 23.98 2vub s ALA 81 CO 0.70 -1.02 -0.12 0.34 0.00 0.00 0.00 175.76 175.66 2vub s ASP 82 N -2.99 2.16 -0.31 0.00 2.15 -1.26 -1.03 116.67 115.39 2vub s ASP 82 Ca 0.13 -0.35 0.08 0.00 0.43 0.00 0.00 52.55 52.84 2vub s ASP 82 Cb -0.05 -0.94 0.51 0.00 -0.30 0.00 0.00 42.92 42.13 2vub s ASP 82 CO 0.08 -0.02 1.48 0.18 -0.17 0.00 0.00 175.17 176.73 2vub n LEU 83 N 4.29 4.32 0.03 -1.34 4.77 0.74 -4.72 117.00 125.09 2vub n LEU 83 Ca -0.19 -3.86 0.07 0.00 -0.03 0.00 0.00 56.01 52.01 2vub n LEU 83 Cb 0.51 -0.64 0.49 0.00 -2.33 0.00 0.00 43.42 41.45 2vub n LEU 83 CO 0.22 1.32 1.15 0.28 -1.33 0.00 0.00 177.39 179.04 2vub h SER 84 N 1.08 0.34 0.52 -1.43 0.02 -1.92 -0.98 113.55 111.18 2vub h SER 84 Ca 0.25 -0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.20 2vub h SER 84 Cb 1.66 -0.08 0.00 0.00 0.14 0.00 0.00 62.40 64.12 2vub h SER 84 CO 0.46 0.24 0.00 0.00 -1.14 0.00 0.00 176.83 176.38 2vub n HIS 85 N -4.48 0.57 -0.46 3.45 1.44 -1.26 -1.89 115.22 112.59 2vub n HIS 85 Ca 0.04 0.24 0.08 0.00 -2.01 0.00 0.00 57.72 56.07 2vub n HIS 85 Cb 0.16 -0.88 0.27 0.00 0.12 0.00 0.00 29.99 29.65 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 -2.03 3.11 -0.31 -1.40 5.12 -0.37 -4.69 116.66 116.08 2vub n ARG 86 Ca 0.02 -2.54 0.16 0.00 -1.93 0.00 0.00 57.85 53.55 2vub n ARG 86 Cb 0.17 -1.60 0.32 0.00 -1.16 0.00 0.00 32.46 30.20 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 3.12 0.14 -0.64 5.56 4.81 -1.41 -0.85 114.58 125.31 2vub h GLU 87 Ca 0.00 -0.01 -0.05 0.00 -0.13 0.00 0.00 59.36 59.17 2vub h GLU 87 Cb 1.10 -0.03 -0.03 0.00 0.63 0.00 0.00 28.75 30.42 2vub h GLU 87 CO 0.10 0.09 0.22 -0.97 -0.73 0.00 0.00 179.01 177.72 2vub h ASN 88 N 0.15 0.92 -0.39 1.04 -0.73 -1.85 -0.57 115.58 114.15 2vub h ASN 88 Ca 0.60 -0.20 -0.13 0.00 1.87 0.00 0.00 56.30 58.44 2vub h ASN 88 Cb 1.27 -0.24 -0.01 0.00 0.27 0.00 0.00 38.32 39.61 2vub h ASN 88 CO -0.73 0.87 -0.25 0.44 -0.37 0.00 0.00 177.43 177.39 2vub h ASP 89 N 0.92 0.90 -0.38 1.15 5.19 -1.55 -2.00 116.42 120.64 2vub h ASP 89 Ca 0.21 -0.43 -0.04 0.00 -0.62 0.00 0.00 57.03 56.15 2vub h ASP 89 Cb 0.27 -0.25 -0.02 0.00 0.18 0.00 0.00 39.33 39.51 2vub h ASP 89 CO -0.01 1.13 0.08 0.40 -3.12 0.00 0.00 179.24 177.72 2vub h ILE 90 N 0.67 1.23 -0.62 0.35 2.04 -1.26 -1.44 117.51 118.47 2vub h ILE 90 Ca 0.08 -0.82 0.00 0.00 1.00 0.00 0.00 64.86 65.12 2vub h ILE 90 Cb 0.83 1.03 -0.03 0.00 -0.74 0.00 0.00 36.82 37.91 2vub h ILE 90 CO 0.07 0.28 0.39 0.50 0.00 0.00 0.00 178.15 179.40 2vub h LYS 91 N 0.48 0.83 -0.67 2.37 3.64 -1.08 -1.90 116.57 120.24 2vub h LYS 91 Ca 0.12 -0.06 -0.07 0.00 -1.27 0.00 0.00 60.65 59.36 2vub h LYS 91 Cb 0.34 -0.18 -0.03 0.00 -0.41 0.00 0.00 32.23 31.95 2vub h LYS 91 CO 0.00 0.58 0.14 -0.97 -2.27 0.00 0.00 179.45 176.93 2vub h ASN 92 N 0.84 1.04 -0.05 4.20 -1.24 -1.18 -0.71 115.58 118.48 2vub h ASN 92 Ca 0.23 -0.24 0.00 0.00 0.71 0.00 0.00 56.30 56.99 2vub h ASN 92 Cb -0.06 -0.27 -0.00 0.00 0.73 0.00 0.00 38.32 38.72 2vub h ASN 92 CO -0.05 1.01 0.03 0.00 -1.29 0.00 0.00 177.43 177.14 2vub h ALA 93 N 1.06 0.06 -0.40 1.57 0.00 -0.88 -0.23 119.26 120.45 2vub h ALA 93 Ca 0.21 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 55.07 2vub h ALA 93 Cb 0.40 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 2vub h ALA 93 CO 0.01 -0.43 0.10 0.82 0.00 0.00 0.00 179.25 179.74 2vub h ILE 94 N 0.05 1.23 -0.24 0.00 2.04 -1.24 -2.13 117.51 117.22 2vub h ILE 94 Ca 0.02 -0.78 -0.06 0.00 1.00 0.00 0.00 64.86 65.04 2vub h ILE 94 Cb 0.01 0.98 -0.01 0.00 -0.74 0.00 0.00 36.82 37.06 2vub h ILE 94 CO -0.00 0.27 -0.11 0.78 0.00 0.00 0.00 178.15 179.08 2vub h ASN 95 N 0.50 0.37 -0.34 1.72 2.35 -1.04 -2.69 115.58 116.44 2vub h ASN 95 Ca 0.12 -0.08 -0.08 0.00 -0.55 0.00 0.00 56.30 55.71 2vub h ASN 95 Cb 0.31 -0.10 -0.01 0.00 0.05 0.00 0.00 38.32 38.57 2vub h ASN 95 CO 0.00 0.52 -0.11 0.25 -1.65 0.00 0.00 177.43 176.44 2vub h LEU 96 N 0.36 0.69 -1.14 1.61 5.85 -0.79 0.86 115.31 122.75 2vub h LEU 96 Ca 0.07 -0.38 -0.03 0.00 0.84 0.00 0.00 57.88 58.39 2vub h LEU 96 Cb 0.43 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 41.24 2vub h LEU 96 CO 0.02 0.91 0.27 -0.03 -0.34 0.00 0.00 178.44 179.27 2vub h MET 97 N 0.46 0.88 0.03 1.25 4.05 -1.13 -0.52 114.93 119.95 2vub h MET 97 Ca 0.08 -0.12 -0.28 0.00 -0.28 0.00 0.00 59.70 59.10 2vub h MET 97 Cb 0.62 -0.16 -0.03 0.00 -0.80 0.00 0.00 31.60 31.23 2vub h MET 97 CO 0.04 0.70 -1.52 1.19 0.23 0.00 0.00 176.91 177.55 2vub n PHE 98 N -4.34 0.99 0.27 1.39 3.72 -1.04 -4.65 117.46 113.81 2vub n PHE 98 Ca 0.05 0.37 0.08 0.00 -0.05 0.00 0.00 57.45 57.90 2vub n PHE 98 Cb 0.15 -1.11 0.13 0.00 -0.94 0.00 0.00 39.48 37.71 2vub n PHE 98 CO 0.00 0.00 0.00 0.91 -0.05 0.00 0.00 176.76 177.62 2vub n TRP 99 N -4.21 0.28 -1.65 1.38 7.02 0.29 -5.02 117.44 115.53 2vub n TRP 99 Ca -0.34 -0.21 -0.46 0.00 -1.02 0.00 0.00 57.50 55.47 2vub n TRP 99 Cb 0.78 -0.01 -0.03 0.00 -2.42 0.00 0.00 31.31 29.62 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 0.92 0.74 0.00 6.99 0.00 -0.20 -4.96 105.19 108.67 2vub n GLY 100 Ca 0.12 0.55 0.00 0.00 0.00 0.00 0.00 46.02 46.70 2vub n GLY 100 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71