#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 2.64 -0.91 0.03 7.27 -1.26 -2.72 117.38 122.44 1vub n GLN 2 Ca 0.00 0.94 0.00 0.00 0.07 0.00 0.00 57.00 58.01 1vub n GLN 2 Cb 0.00 -2.73 0.00 0.00 2.41 0.00 0.00 30.24 29.92 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 2.49 0.00 -3.72 3.69 3.72 0.14 -4.88 117.46 118.90 1vub n PHE 3 Ca 0.10 0.00 -0.37 0.00 -0.05 0.00 0.00 57.45 57.14 1vub n PHE 3 Cb 0.36 -0.64 -0.06 0.00 -0.94 0.00 0.00 39.48 38.20 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 -0.55 3.64 -0.14 -1.08 1.02 -1.10 0.28 119.74 121.81 1vub s LYS 4 Ca 0.00 0.07 -0.07 0.00 0.02 0.00 0.00 55.97 55.99 1vub s LYS 4 Cb 0.00 -3.17 -0.04 0.00 -0.52 0.00 0.00 37.83 34.10 1vub s LYS 4 CO 0.00 0.72 0.12 0.14 -0.92 0.00 0.00 175.35 175.41 1vub s VAL 5 N -1.11 5.32 0.37 3.17 -7.23 0.28 -1.92 120.40 119.27 1vub s VAL 5 Ca 0.21 0.14 0.05 0.00 -1.81 0.00 0.00 61.98 60.57 1vub s VAL 5 Cb -0.14 -3.34 -0.06 0.00 0.56 0.00 0.00 36.38 33.40 1vub s VAL 5 CO 0.10 0.56 0.05 -0.31 -0.31 0.00 0.00 175.10 175.19 1vub s TYR 6 N -0.58 2.11 0.04 2.82 2.02 -0.33 -0.44 117.35 122.99 1vub s TYR 6 Ca 0.12 -0.90 0.02 0.00 -0.37 0.00 0.00 57.07 55.95 1vub s TYR 6 Cb -0.12 -1.44 -0.04 0.00 -0.40 0.00 0.00 41.96 39.96 1vub s TYR 6 CO 0.02 0.13 0.03 0.99 -1.57 0.00 0.00 175.55 175.16 1vub s THR 7 N -3.09 4.32 0.05 -0.71 2.01 -1.09 -1.74 115.64 115.39 1vub s THR 7 Ca 0.33 -0.70 -0.29 0.00 0.31 0.00 0.00 61.69 61.34 1vub s THR 7 Cb 0.08 -3.01 -0.04 0.00 0.01 0.00 0.00 72.50 69.54 1vub s THR 7 CO 0.15 0.24 0.92 -0.31 -0.69 0.00 0.00 174.62 174.94 1vub s TYR 8 N -1.24 3.73 -0.47 4.92 1.51 -1.22 0.91 117.35 125.48 1vub s TYR 8 Ca 0.24 1.68 0.03 0.00 -1.01 0.00 0.00 57.07 58.01 1vub s TYR 8 Cb -0.12 -3.03 0.63 0.00 -0.11 0.00 0.00 41.96 39.33 1vub s TYR 8 CO 0.16 0.12 1.92 1.63 -1.11 0.00 0.00 175.55 178.27 1vub n LYS 9 N 3.30 2.28 -3.73 -0.62 5.02 0.91 -4.81 118.16 120.51 1vub n LYS 9 Ca 0.03 -2.98 -0.13 0.00 -2.02 0.00 0.00 58.31 53.21 1vub n LYS 9 Cb 0.50 -2.17 -0.10 0.00 -0.02 0.00 0.00 35.03 33.24 1vub n LYS 9 CO 0.00 0.00 0.00 0.50 -0.52 0.00 0.00 177.40 177.38 1vub s ARG 10 N -3.30 0.46 0.30 1.97 3.52 -1.26 -4.92 118.95 115.72 1vub s ARG 10 Ca 0.57 0.60 -0.29 0.00 -0.13 0.00 0.00 55.73 56.48 1vub s ARG 10 Cb 0.47 0.19 -0.10 0.00 -1.56 0.00 0.00 34.95 33.95 1vub s ARG 10 CO 0.09 -0.07 1.43 -1.83 -0.81 0.00 0.00 175.30 174.10 1vub s GLU 11 N 0.41 4.25 0.22 5.12 -1.05 -1.26 -4.98 118.70 121.41 1vub s GLU 11 Ca -0.02 2.35 -0.05 0.00 -0.15 0.00 0.00 54.97 57.10 1vub s GLU 11 Cb -0.04 -3.07 0.02 0.00 -0.44 0.00 0.00 34.13 30.61 1vub s GLU 11 CO -0.02 -0.39 0.39 -1.13 0.95 0.00 0.00 175.26 175.06 1vub n SER 12 N 1.56 -1.11 0.08 0.83 3.41 -1.26 -5.03 113.62 112.09 1vub n SER 12 Ca 0.04 -2.00 -0.05 0.00 -0.26 0.00 0.00 58.87 56.60 1vub n SER 12 Cb 0.40 1.92 0.14 0.00 -0.26 0.00 0.00 64.21 66.41 1vub n SER 12 CO 0.00 0.00 0.00 -0.09 -0.16 0.00 0.00 175.04 174.79 1vub h ARG 13 N 0.00 0.28 -6.23 4.33 2.43 -2.02 -3.45 114.38 109.71 1vub h ARG 13 Ca -0.18 -0.17 -0.57 0.00 -0.81 0.00 0.00 59.98 58.25 1vub h ARG 13 Cb 0.71 0.02 -0.10 0.00 -0.42 0.00 0.00 29.97 30.18 1vub h ARG 13 CO 0.23 0.75 -0.65 0.71 -1.51 0.00 0.00 179.97 179.51 1vub s TYR 14 N -3.88 2.72 -0.10 2.20 2.02 -1.26 -5.07 117.35 113.97 1vub s TYR 14 Ca -0.04 -0.21 0.17 0.00 -0.37 0.00 0.00 57.07 56.61 1vub s TYR 14 Cb 0.12 -1.22 -0.25 0.00 -0.40 0.00 0.00 41.96 40.21 1vub s TYR 14 CO 0.80 0.60 0.22 2.89 -1.57 0.00 0.00 175.55 178.48 1vub n ARG 15 N -0.76 0.90 -4.16 -0.62 1.85 -1.26 -4.86 116.66 107.75 1vub n ARG 15 Ca -0.07 -0.08 -0.13 0.00 -1.00 0.00 0.00 57.85 56.57 1vub n ARG 15 Cb 0.58 -1.44 -0.11 0.00 -1.05 0.00 0.00 32.46 30.44 1vub n ARG 15 CO 0.00 0.00 0.00 -0.51 -0.01 0.00 0.00 177.63 177.11 1vub s LEU 16 N -4.83 2.42 -0.01 2.89 1.02 -1.26 -3.46 118.68 115.45 1vub s LEU 16 Ca -0.08 -0.84 -0.20 0.00 0.02 0.00 0.00 54.13 53.03 1vub s LEU 16 Cb 0.08 -0.22 0.04 0.00 0.02 0.00 0.00 46.19 46.12 1vub s LEU 16 CO 0.74 -0.32 0.45 0.72 0.02 0.00 0.00 176.35 177.96 1vub s PHE 17 N -2.67 -0.35 -0.22 0.29 -0.12 -0.71 -1.48 117.98 112.73 1vub s PHE 17 Ca 0.05 0.52 -0.08 0.00 -0.05 0.00 0.00 56.93 57.38 1vub s PHE 17 Cb -0.01 0.22 -0.04 0.00 -0.63 0.00 0.00 43.02 42.56 1vub s PHE 17 CO -0.01 -0.50 0.08 0.08 -0.05 0.00 0.00 175.22 174.82 1vub s VAL 18 N -1.54 4.69 -0.22 -2.49 1.01 0.13 -1.18 120.40 120.80 1vub s VAL 18 Ca -0.11 -0.06 -0.29 0.00 0.00 0.00 0.00 61.98 61.52 1vub s VAL 18 Cb -0.03 -3.15 -0.00 0.00 0.00 0.00 0.00 36.38 33.20 1vub s VAL 18 CO 0.05 0.39 1.23 -0.62 0.00 0.00 0.00 175.10 176.15 1vub s ASP 19 N 0.94 6.89 0.00 3.32 -1.08 -0.81 -0.96 116.67 124.97 1vub s ASP 19 Ca 0.04 1.47 0.06 0.00 -0.52 0.00 0.00 52.55 53.60 1vub s ASP 19 Cb -0.14 -2.54 0.14 0.00 -1.46 0.00 0.00 42.92 38.92 1vub s ASP 19 CO 0.03 -0.85 1.02 1.33 0.52 0.00 0.00 175.17 177.22 1vub n VAL 20 N 5.64 0.72 -3.00 1.11 0.24 -0.61 0.26 118.33 122.69 1vub n VAL 20 Ca 0.14 -0.86 -0.34 0.00 -2.04 0.00 0.00 64.34 61.24 1vub n VAL 20 Cb 0.46 0.68 -0.06 0.00 -1.47 0.00 0.00 33.84 33.44 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 -0.86 4.21 0.59 7.34 0.74 -1.21 -4.92 119.66 125.55 1vub s GLN 21 Ca 0.11 0.93 -0.20 0.00 0.05 0.00 0.00 55.36 56.25 1vub s GLN 21 Cb 0.06 -2.54 -0.03 0.00 1.10 0.00 0.00 33.01 31.60 1vub s GLN 21 CO 0.08 0.19 1.31 0.45 -0.55 0.00 0.00 175.29 176.77 1vub n SER 22 N -0.02 2.32 0.04 6.67 2.88 -1.26 -3.98 113.62 120.26 1vub n SER 22 Ca 0.03 0.91 0.14 0.00 -1.33 0.00 0.00 58.87 58.61 1vub n SER 22 Cb 0.52 -1.56 0.52 0.00 -0.75 0.00 0.00 64.21 62.95 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 -1.32 0.34 0.03 -3.46 8.00 -1.26 -3.12 116.55 115.76 1vub n ASP 23 Ca 0.13 0.51 0.12 0.00 0.71 0.00 0.00 54.79 56.26 1vub n ASP 23 Cb 0.46 -0.59 0.28 0.00 -0.02 0.00 0.00 41.12 41.25 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 -1.81 0.15 -3.69 0.53 3.06 -1.26 -4.74 119.36 111.60 1vub n ILE 24 Ca 0.06 -0.11 -0.39 0.00 -2.50 0.00 0.00 62.75 59.82 1vub n ILE 24 Cb 0.38 -0.02 -0.11 0.00 0.54 0.00 0.00 39.64 40.42 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 3.95 -0.32 9.51 -1.09 -1.18 -5.07 121.20 123.93 1vub s ILE 25 Ca 0.10 -1.28 -0.13 0.00 -2.23 0.00 0.00 60.65 57.11 1vub s ILE 25 Cb 0.16 -3.33 -0.03 0.00 -1.58 0.00 0.00 42.46 37.68 1vub s ILE 25 CO 0.68 -0.33 0.27 -1.81 -1.23 0.00 0.00 174.94 172.51 1vub s ASP 26 N 1.69 6.09 0.15 3.58 1.01 -1.26 -4.79 116.67 123.14 1vub s ASP 26 Ca 0.01 -0.21 -0.15 0.00 0.71 0.00 0.00 52.55 52.92 1vub s ASP 26 Cb -0.21 -2.15 0.02 0.00 1.01 0.00 0.00 42.92 41.59 1vub s ASP 26 CO 0.02 -0.21 1.70 0.74 0.21 0.00 0.00 175.17 177.64 1vub h THR 27 N 5.46 1.20 0.00 -1.27 2.02 -1.98 -3.47 112.91 114.87 1vub h THR 27 Ca -0.32 -0.61 -0.06 0.00 0.77 0.00 0.00 66.41 66.20 1vub h THR 27 Cb 1.16 0.74 -0.01 0.00 -1.74 0.00 0.00 68.15 68.31 1vub h THR 27 CO 0.63 0.23 -2.00 -0.81 0.37 0.00 0.00 175.52 173.93 1vub n PRO 28 N -4.60 0.66 0.04 6.66 -0.04 -1.26 -4.90 135.00 131.56 1vub n PRO 28 Ca 0.01 -0.15 0.06 0.00 -0.04 0.00 0.00 63.50 63.38 1vub n PRO 28 Cb 0.14 -1.54 0.26 0.00 -0.04 0.00 0.00 33.50 32.32 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 1.33 -0.83 3.50 0.55 0.00 -1.26 -4.79 105.19 103.68 1vub n GLY 29 Ca -0.08 0.02 -0.24 0.00 0.00 0.00 0.00 46.02 45.72 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 -3.12 1.85 -0.20 1.61 0.52 -1.26 -1.20 118.95 117.15 1vub s ARG 30 Ca 0.03 -2.10 -0.13 0.00 -0.52 0.00 0.00 55.73 53.00 1vub s ARG 30 Cb 0.05 -0.69 0.06 0.00 0.52 0.00 0.00 34.95 34.89 1vub s ARG 30 CO 0.17 -0.39 0.50 0.50 0.02 0.00 0.00 175.30 176.10 1vub s ARG 31 N -3.78 0.52 0.12 3.54 6.06 0.11 -4.44 118.95 121.09 1vub s ARG 31 Ca 0.27 0.85 -0.30 0.00 -2.50 0.00 0.00 55.73 54.05 1vub s ARG 31 Cb 0.04 0.11 -0.07 0.00 0.06 0.00 0.00 34.95 35.09 1vub s ARG 31 CO 0.14 -0.13 1.22 -1.64 -2.50 0.00 0.00 175.30 172.39 1vub s MET 32 N 1.08 4.45 0.02 5.12 -1.94 -1.26 -1.56 119.30 125.21 1vub s MET 32 Ca -0.07 1.84 -0.02 0.00 -1.71 0.00 0.00 55.69 55.74 1vub s MET 32 Cb -0.06 -3.29 -0.02 0.00 2.01 0.00 0.00 34.83 33.47 1vub s MET 32 CO -0.10 -0.20 0.01 0.08 -0.01 0.00 0.00 175.02 174.80 1vub s VAL 33 N 0.61 0.12 -0.19 -6.03 1.01 -0.14 -1.57 120.40 114.21 1vub s VAL 33 Ca 0.57 -1.00 0.01 0.00 0.00 0.00 0.00 61.98 61.55 1vub s VAL 33 Cb -0.31 -0.51 0.04 0.00 0.00 0.00 0.00 36.38 35.59 1vub s VAL 33 CO 0.32 -0.55 -0.13 -0.63 0.00 0.00 0.00 175.10 174.11 1vub s ILE 34 N -1.88 1.75 0.62 2.22 1.01 -0.13 -1.18 121.20 123.61 1vub s ILE 34 Ca -0.12 -0.98 -0.17 0.00 0.00 0.00 0.00 60.65 59.38 1vub s ILE 34 Cb -0.06 -1.74 -0.02 0.00 0.01 0.00 0.00 42.46 40.64 1vub s ILE 34 CO -0.02 0.27 1.14 -2.16 0.00 0.00 0.00 174.94 174.17 1vub s PRO 35 N 1.37 2.96 -0.01 2.79 0.04 -1.26 -0.69 135.00 140.19 1vub s PRO 35 Ca 0.00 1.57 0.02 0.00 0.04 0.00 0.00 61.00 62.63 1vub s PRO 35 Cb -0.15 -1.96 -0.03 0.00 0.04 0.00 0.00 34.50 32.40 1vub s PRO 35 CO -0.09 -1.16 -0.04 -0.51 0.04 0.00 0.00 177.00 175.24 1vub s LEU 36 N -4.40 3.33 0.09 -3.56 1.43 -0.55 -0.68 118.68 114.35 1vub s LEU 36 Ca 0.71 -0.06 0.06 0.00 -1.03 0.00 0.00 54.13 53.81 1vub s LEU 36 Cb -0.24 -1.88 -0.03 0.00 0.03 0.00 0.00 46.19 44.07 1vub s LEU 36 CO 0.35 0.29 -0.15 0.00 0.23 0.00 0.00 176.35 177.08 1vub s ALA 37 N -1.01 1.35 0.14 4.21 0.00 -0.23 -4.46 121.76 121.77 1vub s ALA 37 Ca 0.17 -1.12 -0.32 0.00 0.00 0.00 0.00 51.96 50.69 1vub s ALA 37 Cb -0.11 -0.11 -0.12 0.00 0.00 0.00 0.00 23.12 22.78 1vub s ALA 37 CO 0.08 0.17 1.78 0.45 0.00 0.00 0.00 175.76 178.24 1vub n SER 38 N 1.03 3.89 0.27 0.00 2.88 -1.26 0.47 113.62 120.90 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 -1.53 0.90 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 7.78 1.50 -0.10 -1.46 0.00 -1.68 -1.66 119.26 123.64 1vub h ALA 39 Ca -0.45 -0.00 -0.08 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 19.01 1vub h ALA 39 CO 0.94 -0.29 -0.28 0.00 0.00 0.00 0.00 179.25 179.62 1vub h ARG 40 N 0.00 0.19 0.00 0.00 3.08 -1.89 -2.94 114.38 112.82 1vub h ARG 40 Ca 0.05 -0.07 -0.01 0.00 0.07 0.00 0.00 59.98 60.03 1vub h ARG 40 Cb 0.52 -0.01 -0.00 0.00 0.08 0.00 0.00 29.97 30.55 1vub h ARG 40 CO -0.00 0.47 -0.04 -0.07 -1.07 0.00 0.00 179.97 179.26 1vub h LEU 41 N 0.17 0.00 -8.86 3.04 4.07 -1.68 -3.42 115.31 108.64 1vub h LEU 41 Ca 0.03 0.00 -0.69 0.00 0.08 0.00 0.00 57.88 57.29 1vub h LEU 41 Cb 0.60 0.00 -0.24 0.00 1.08 0.00 0.00 40.66 42.09 1vub h LEU 41 CO 0.04 0.04 -0.80 -0.76 -1.08 0.00 0.00 178.44 175.88 1vub s LEU 42 N -6.59 2.55 0.79 1.67 1.02 -1.11 -5.13 118.68 111.88 1vub s LEU 42 Ca -0.03 -0.31 -0.12 0.00 0.02 0.00 0.00 54.13 53.70 1vub s LEU 42 Cb 0.12 -1.50 0.07 0.00 0.02 0.00 0.00 46.19 44.90 1vub s LEU 42 CO 0.51 0.32 1.10 -0.94 0.02 0.00 0.00 176.35 177.36 1vub s SER 43 N -0.86 4.57 0.00 2.29 1.04 -1.26 -4.93 113.70 114.54 1vub s SER 43 Ca 0.12 1.21 0.06 0.00 0.48 0.00 0.00 55.95 57.82 1vub s SER 43 Cb -0.10 -1.93 0.36 0.00 0.10 0.00 0.00 66.02 64.44 1vub s SER 43 CO 0.01 -1.91 1.23 -0.90 0.98 0.00 0.00 173.24 172.65 1vub n ASP 44 N -3.38 0.00 0.15 7.02 5.68 -1.26 -2.93 116.55 121.83 1vub n ASP 44 Ca 0.07 -1.81 0.12 0.00 -0.50 0.00 0.00 54.79 52.67 1vub n ASP 44 Cb 0.57 0.00 0.19 0.00 -1.14 0.00 0.00 41.12 40.74 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 0.00 0.00 -6.49 0.11 1.57 -2.03 -3.45 116.57 106.28 1vub h LYS 45 Ca 0.00 0.00 -0.53 0.00 -1.87 0.00 0.00 60.65 58.25 1vub h LYS 45 Cb 0.00 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.32 1vub h LYS 45 CO 0.00 0.00 0.59 0.08 -0.57 0.00 0.00 179.45 179.55 1vub s VAL 46 N -3.21 3.90 -0.15 0.50 1.01 -1.15 -4.93 120.40 116.37 1vub s VAL 46 Ca 0.06 1.36 -0.40 0.00 0.00 0.00 0.00 61.98 63.00 1vub s VAL 46 Cb 0.08 -3.87 -0.17 0.00 0.00 0.00 0.00 36.38 32.42 1vub s VAL 46 CO 0.68 0.10 1.49 -0.24 0.00 0.00 0.00 175.10 177.13 1vub n SER 47 N 3.96 1.59 -0.12 3.32 2.88 -1.26 -4.85 113.62 119.14 1vub n SER 47 Ca 0.09 1.12 0.13 0.00 -1.33 0.00 0.00 58.87 58.89 1vub n SER 47 Cb 0.46 -1.08 0.44 0.00 -0.75 0.00 0.00 64.21 63.28 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 3.64 0.51 0.07 -1.46 1.74 -1.26 -1.32 116.66 118.58 1vub n ARG 48 Ca 0.24 -0.25 -0.19 0.00 -0.77 0.00 0.00 57.85 56.88 1vub n ARG 48 Cb 0.11 -1.49 -0.14 0.00 -1.02 0.00 0.00 32.46 29.91 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 0.60 0.30 0.02 5.56 5.08 -1.97 -2.86 114.58 121.31 1vub h GLU 49 Ca 0.00 -0.52 -0.30 0.00 -1.00 0.00 0.00 59.36 57.54 1vub h GLU 49 Cb 0.46 0.19 -0.05 0.00 0.50 0.00 0.00 28.75 29.85 1vub h GLU 49 CO 0.00 1.18 -1.76 -0.11 -1.00 0.00 0.00 179.01 177.33 1vub n LEU 50 N -3.50 1.15 -3.50 1.33 7.94 -1.24 -3.80 117.00 115.38 1vub n LEU 50 Ca -0.19 0.38 -0.27 0.00 -1.11 0.00 0.00 56.01 54.83 1vub n LEU 50 Cb 1.06 -0.03 -0.09 0.00 0.53 0.00 0.00 43.42 44.88 1vub n LEU 50 CO 0.51 0.46 -0.04 -1.22 -1.11 0.00 0.00 177.39 175.99 1vub n TYR 51 N -3.11 2.51 -1.69 1.96 4.01 -0.43 -4.38 117.16 116.01 1vub n TYR 51 Ca -0.19 -4.03 -0.37 0.00 -0.16 0.00 0.00 57.90 53.15 1vub n TYR 51 Cb 1.05 -0.47 0.07 0.00 -0.31 0.00 0.00 39.34 39.67 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 1.04 -3.63 -0.72 -0.04 -1.08 -4.37 135.00 127.57 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 0.42 -2.42 -0.09 0.00 -0.04 0.00 0.00 33.50 31.37 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 5.34 0.25 0.52 1.01 -1.26 -1.41 120.40 123.42 1vub s VAL 53 Ca 0.81 0.25 0.11 0.00 0.00 0.00 0.00 61.98 63.15 1vub s VAL 53 Cb -0.39 -3.53 -0.05 0.00 0.00 0.00 0.00 36.38 32.42 1vub s VAL 53 CO 0.42 0.34 -0.19 0.68 0.00 0.00 0.00 175.10 176.35 1vub s VAL 54 N 1.04 2.57 -0.15 2.92 -7.23 0.58 -4.94 120.40 115.19 1vub s VAL 54 Ca 0.09 -2.20 0.01 0.00 -1.81 0.00 0.00 61.98 58.07 1vub s VAL 54 Cb -0.13 -2.31 0.00 0.00 0.56 0.00 0.00 36.38 34.50 1vub s VAL 54 CO 0.04 -0.29 -0.18 -1.00 -0.31 0.00 0.00 175.10 173.36 1vub s HIS 55 N -2.18 2.73 -0.08 2.82 3.76 -1.26 -0.26 115.29 120.82 1vub s HIS 55 Ca 0.27 -1.15 -0.02 0.00 -0.15 0.00 0.00 55.06 54.01 1vub s HIS 55 Cb -0.06 -1.86 0.03 0.00 1.11 0.00 0.00 32.58 31.80 1vub s HIS 55 CO 0.14 -0.52 0.02 0.42 -0.85 0.00 0.00 174.74 173.94 1vub s ILE 56 N 0.80 0.28 0.00 0.60 1.01 -0.85 -5.01 121.20 118.02 1vub s ILE 56 Ca -0.06 0.13 0.00 0.00 0.00 0.00 0.00 60.65 60.72 1vub s ILE 56 Cb -0.15 -0.49 0.00 0.00 0.01 0.00 0.00 42.46 41.83 1vub s ILE 56 CO -0.00 0.20 0.00 0.61 0.00 0.00 0.00 174.94 175.75 1vub n GLY 57 N 5.17 1.36 1.86 6.18 0.00 -1.26 -2.89 105.19 115.62 1vub n GLY 57 Ca -0.06 -0.71 -0.18 0.00 0.00 0.00 0.00 46.02 45.07 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 2.41 3.44 -4.26 1.61 2.03 -1.26 -4.96 116.55 115.55 1vub n ASP 58 Ca 0.00 -3.69 -0.21 0.00 0.52 0.00 0.00 54.79 51.42 1vub n ASP 58 Cb 0.00 -0.77 -0.12 0.00 -0.72 0.00 0.00 41.12 39.51 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 -3.31 1.05 -0.10 -0.67 2.02 -1.14 -5.15 118.70 111.41 1vub s GLU 59 Ca 0.53 -1.18 -0.08 0.00 0.02 0.00 0.00 54.97 54.26 1vub s GLU 59 Cb 0.46 -1.12 -0.04 0.00 0.10 0.00 0.00 34.13 33.53 1vub s GLU 59 CO 0.06 0.24 0.17 -1.12 0.02 0.00 0.00 175.26 174.64 1vub s SER 60 N -2.16 6.44 0.05 -0.19 0.01 -1.26 -2.01 113.70 114.57 1vub s SER 60 Ca 0.07 0.52 0.03 0.00 1.31 0.00 0.00 55.95 57.88 1vub s SER 60 Cb -0.08 -2.09 -0.02 0.00 0.21 0.00 0.00 66.02 64.04 1vub s SER 60 CO 0.04 0.39 -0.11 0.26 0.41 0.00 0.00 173.24 174.23 1vub s TRP 61 N -1.05 0.91 -0.15 2.43 0.52 0.64 -1.97 118.94 120.26 1vub s TRP 61 Ca 0.17 -0.43 -0.06 0.00 0.02 0.00 0.00 56.10 55.80 1vub s TRP 61 Cb -0.13 -0.53 -0.04 0.00 -1.15 0.00 0.00 33.47 31.63 1vub s TRP 61 CO 0.06 -0.02 0.05 1.03 0.02 0.00 0.00 176.95 178.10 1vub s ARG 62 N -1.44 3.67 -0.36 4.98 1.81 0.18 -0.31 118.95 127.48 1vub s ARG 62 Ca -0.05 -0.34 -0.26 0.00 -1.72 0.00 0.00 55.73 53.36 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 0.44 0.94 -1.64 -0.68 0.00 0.00 175.30 174.37 1vub s MET 63 N -0.10 3.87 -1.36 3.54 -1.94 -0.50 -1.06 119.30 121.74 1vub s MET 63 Ca 0.06 0.64 -0.13 0.00 -1.71 0.00 0.00 55.69 54.55 1vub s MET 63 Cb -0.12 -3.79 0.10 0.00 2.01 0.00 0.00 34.83 33.02 1vub s MET 63 CO 0.01 -0.94 1.98 -1.33 -0.01 0.00 0.00 175.02 174.73 1vub n MET 64 N 6.79 3.19 -0.22 2.03 0.00 0.15 -4.35 117.12 124.70 1vub n MET 64 Ca 0.08 -3.09 0.02 0.00 0.00 0.00 0.00 57.70 54.70 1vub n MET 64 Cb 0.48 -3.18 0.10 0.00 0.00 0.00 0.00 33.22 30.62 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 4.19 0.41 0.00 2.03 2.02 -1.83 -0.14 112.91 119.59 1vub h THR 65 Ca 0.48 -0.02 0.00 0.00 0.77 0.00 0.00 66.41 67.63 1vub h THR 65 Cb 0.69 0.33 0.00 0.00 -1.74 0.00 0.00 68.15 67.43 1vub h THR 65 CO 1.69 0.01 0.00 0.35 0.37 0.00 0.00 175.52 177.95 1vub n THR 66 N -5.35 0.17 -1.18 3.16 -2.24 -1.26 -1.99 114.28 105.59 1vub n THR 66 Ca 0.10 0.04 0.05 0.00 -2.27 0.00 0.00 64.05 61.97 1vub n THR 66 Cb 0.38 -0.86 0.22 0.00 -2.10 0.00 0.00 70.33 67.97 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 -1.07 3.08 -4.59 3.42 8.00 -0.07 -5.05 116.55 120.27 1vub n ASP 67 Ca 0.08 -3.31 -0.40 0.00 0.71 0.00 0.00 54.79 51.87 1vub n ASP 67 Cb 0.05 -0.55 0.02 0.00 -0.02 0.00 0.00 41.12 40.62 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 -0.90 1.12 -3.52 -1.24 0.00 -0.84 -4.55 117.12 107.19 1vub n MET 68 Ca 0.24 0.41 -0.12 0.00 -0.00 0.00 0.00 57.70 58.23 1vub n MET 68 Cb 0.89 -2.02 -0.04 0.00 0.00 0.00 0.00 33.22 32.05 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 -1.36 -0.27 -5.12 0.00 -0.32 -4.99 121.76 108.30 1vub s ALA 69 Ca 0.67 0.41 -0.18 0.00 0.00 0.00 0.00 51.96 52.86 1vub s ALA 69 Cb -0.51 0.68 -0.02 0.00 0.00 0.00 0.00 23.12 23.27 1vub s ALA 69 CO 0.54 -0.66 0.50 0.45 0.00 0.00 0.00 175.76 176.60 1vub s SER 70 N -2.51 6.40 -0.06 0.00 0.15 -1.26 -0.97 113.70 115.44 1vub s SER 70 Ca -0.00 0.43 0.04 0.00 0.70 0.00 0.00 55.95 57.11 1vub s SER 70 Cb -0.00 -2.27 -0.02 0.00 -1.71 0.00 0.00 66.02 62.01 1vub s SER 70 CO -0.09 -0.30 -0.17 -0.69 1.20 0.00 0.00 173.24 173.18 1vub s VAL 71 N 2.31 2.80 0.27 4.45 1.01 -0.60 -4.89 120.40 125.75 1vub s VAL 71 Ca 0.20 -0.81 -0.29 0.00 0.00 0.00 0.00 61.98 61.08 1vub s VAL 71 Cb -0.16 -2.09 -0.10 0.00 0.00 0.00 0.00 36.38 34.04 1vub s VAL 71 CO 0.10 0.57 1.27 -2.16 0.00 0.00 0.00 175.10 174.89 1vub s PRO 72 N -0.43 4.42 0.58 2.72 0.04 -1.26 -0.71 135.00 140.36 1vub s PRO 72 Ca 0.05 2.08 0.28 0.00 0.04 0.00 0.00 61.00 63.45 1vub s PRO 72 Cb -0.12 -3.14 1.57 0.00 0.04 0.00 0.00 34.50 32.85 1vub s PRO 72 CO 0.02 -0.14 2.03 -0.39 0.04 0.00 0.00 177.00 178.56 1vub h VAL 73 N 3.33 0.48 0.00 -0.36 -1.51 -1.45 -1.81 116.25 114.92 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 0.77 0.00 0.00 -2.13 0.00 0.00 31.29 31.15 1vub h VAL 73 CO 0.71 0.00 0.00 -1.54 -1.23 0.00 0.00 177.57 175.51 1vub n SER 74 N -3.85 0.00 -0.09 4.19 3.41 -1.26 -2.14 113.62 113.88 1vub n SER 74 Ca 0.04 0.43 0.08 0.00 -0.26 0.00 0.00 58.87 59.17 1vub n SER 74 Cb 0.44 -0.47 -0.07 0.00 -0.26 0.00 0.00 64.21 63.85 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 -2.46 -3.33 0.31 -0.68 -4.91 118.33 105.79 1vub n VAL 75 Ca 0.04 -0.16 -0.43 0.00 -0.01 0.00 0.00 64.34 63.78 1vub n VAL 75 Cb 0.16 1.05 -0.02 0.00 -0.91 0.00 0.00 33.84 34.12 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 -2.44 4.18 0.00 2.52 1.01 -0.91 -0.06 121.20 125.49 1vub s ILE 76 Ca 0.08 1.31 0.00 0.00 0.00 0.00 0.00 60.65 62.04 1vub s ILE 76 Cb 0.13 -4.24 0.00 0.00 0.01 0.00 0.00 42.46 38.35 1vub s ILE 76 CO 0.63 -0.56 0.00 0.61 0.00 0.00 0.00 174.94 175.62 1vub n GLY 77 N 4.38 1.16 3.77 6.18 0.00 0.26 -4.91 105.19 116.03 1vub n GLY 77 Ca 0.14 -1.46 -0.39 0.00 0.00 0.00 0.00 46.02 44.31 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 1.34 4.09 0.05 1.61 0.41 -1.26 -4.60 118.70 120.33 1vub s GLU 78 Ca 0.00 2.00 -0.31 0.00 -0.41 0.00 0.00 54.97 56.26 1vub s GLU 78 Cb 0.00 -2.78 -0.05 0.00 -1.78 0.00 0.00 34.13 29.51 1vub s GLU 78 CO 0.00 -0.34 1.21 -2.00 -0.49 0.00 0.00 175.26 173.64 1vub s GLU 79 N -2.16 4.42 -0.12 1.61 2.12 -1.26 -2.66 118.70 120.64 1vub s GLU 79 Ca 0.55 1.77 0.10 0.00 0.36 0.00 0.00 54.97 57.76 1vub s GLU 79 Cb -0.35 -3.37 -0.15 0.00 0.26 0.00 0.00 34.13 30.53 1vub s GLU 79 CO 0.44 -0.29 0.03 0.28 -0.54 0.00 0.00 175.26 175.19 1vub n VAL 80 N 4.01 0.83 -3.68 3.70 0.31 0.41 -5.00 118.33 118.91 1vub n VAL 80 Ca 0.09 -0.50 -0.06 0.00 -0.01 0.00 0.00 64.34 63.87 1vub n VAL 80 Cb 0.46 -0.70 -0.02 0.00 -0.91 0.00 0.00 33.84 32.68 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 -2.29 -1.63 -0.18 3.52 0.00 -1.22 -4.99 121.76 114.97 1vub s ALA 81 Ca -0.07 0.30 -0.00 0.00 0.00 0.00 0.00 51.96 52.19 1vub s ALA 81 Cb 0.04 0.64 0.04 0.00 0.00 0.00 0.00 23.12 23.84 1vub s ALA 81 CO 0.48 -0.94 -0.06 0.34 0.00 0.00 0.00 175.76 175.58 1vub s ASP 82 N -2.82 3.07 -0.40 0.00 -1.08 -1.26 -0.56 116.67 113.62 1vub s ASP 82 Ca 0.09 -0.78 0.06 0.00 -0.52 0.00 0.00 52.55 51.41 1vub s ASP 82 Cb -0.02 -1.00 0.64 0.00 -1.46 0.00 0.00 42.92 41.09 1vub s ASP 82 CO -0.01 -0.19 1.81 0.18 0.52 0.00 0.00 175.17 177.49 1vub n LEU 83 N 4.82 6.12 -0.26 -1.34 4.77 0.14 -4.65 117.00 126.60 1vub n LEU 83 Ca -0.12 -3.60 0.14 0.00 -0.03 0.00 0.00 56.01 52.39 1vub n LEU 83 Cb 0.47 -0.79 0.41 0.00 -2.33 0.00 0.00 43.42 41.18 1vub n LEU 83 CO 0.17 1.07 1.22 0.28 -1.33 0.00 0.00 177.39 178.80 1vub h SER 84 N 1.17 0.60 0.43 -1.43 0.02 -1.90 -0.45 113.55 111.99 1vub h SER 84 Ca 0.51 0.04 0.00 0.00 -0.84 0.00 0.00 61.79 61.50 1vub h SER 84 Cb 2.56 -0.07 0.00 0.00 0.14 0.00 0.00 62.40 65.03 1vub h SER 84 CO 0.92 0.29 0.00 0.00 -1.14 0.00 0.00 176.83 176.89 1vub n HIS 85 N -4.56 0.38 -0.41 3.45 1.44 -1.26 -1.45 115.22 112.81 1vub n HIS 85 Ca 0.18 0.16 0.11 0.00 -2.01 0.00 0.00 57.72 56.16 1vub n HIS 85 Cb 0.52 -0.76 0.31 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 -1.86 2.97 -0.31 -1.40 5.12 -0.18 -4.68 116.66 116.32 1vub n ARG 86 Ca 0.02 -2.65 0.11 0.00 -1.93 0.00 0.00 57.85 53.40 1vub n ARG 86 Cb 0.14 -1.61 0.24 0.00 -1.16 0.00 0.00 32.46 30.08 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 3.94 0.06 -0.53 5.56 4.81 -1.30 -0.87 114.58 126.26 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 1.07 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.41 1vub h GLU 87 CO 0.05 0.04 0.29 -0.91 -0.73 0.00 0.00 179.01 177.76 1vub h ASN 88 N 0.07 0.66 -0.15 1.04 2.35 -1.85 -0.01 115.58 117.68 1vub h ASN 88 Ca 0.53 -0.09 -0.14 0.00 -0.55 0.00 0.00 56.30 56.05 1vub h ASN 88 Cb 1.03 -0.17 -0.01 0.00 0.05 0.00 0.00 38.32 39.22 1vub h ASN 88 CO -0.81 0.56 -0.38 0.44 -1.65 0.00 0.00 177.43 175.59 1vub h ASP 89 N 0.70 0.71 -0.29 5.81 3.32 -1.56 -1.88 116.42 123.23 1vub h ASP 89 Ca 0.19 -0.31 -0.09 0.00 0.02 0.00 0.00 57.03 56.84 1vub h ASP 89 Cb 0.04 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.39 1vub h ASP 89 CO -0.03 1.01 -0.17 0.40 -1.72 0.00 0.00 179.24 178.74 1vub h ILE 90 N 0.56 1.30 -0.61 0.35 2.04 -1.14 -2.19 117.51 117.81 1vub h ILE 90 Ca 0.05 -1.28 -0.02 0.00 1.00 0.00 0.00 64.86 64.61 1vub h ILE 90 Cb 0.90 1.51 -0.03 0.00 -0.74 0.00 0.00 36.82 38.46 1vub h ILE 90 CO 0.08 0.41 0.32 0.50 0.00 0.00 0.00 178.15 179.46 1vub h LYS 91 N 0.37 0.86 -0.55 2.37 3.64 -0.97 -2.66 116.57 119.62 1vub h LYS 91 Ca 0.06 -0.11 -0.07 0.00 -1.27 0.00 0.00 60.65 59.26 1vub h LYS 91 Cb 0.70 -0.16 -0.02 0.00 -0.41 0.00 0.00 32.23 32.33 1vub h LYS 91 CO 0.05 0.67 0.06 -0.91 -2.27 0.00 0.00 179.45 177.05 1vub h ASN 92 N 0.83 0.86 -0.38 4.20 2.35 -1.27 -1.34 115.58 120.84 1vub h ASN 92 Ca 0.21 -0.20 -0.05 0.00 -0.55 0.00 0.00 56.30 55.72 1vub h ASN 92 Cb 0.07 -0.23 -0.01 0.00 0.05 0.00 0.00 38.32 38.20 1vub h ASN 92 CO -0.03 0.89 0.04 0.00 -1.65 0.00 0.00 177.43 176.68 1vub h ALA 93 N 1.21 0.50 -0.27 -0.83 0.00 -1.21 -0.63 119.26 118.04 1vub h ALA 93 Ca 0.17 -0.22 -0.05 0.00 0.00 0.00 0.00 54.91 54.81 1vub h ALA 93 Cb 0.42 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 1vub h ALA 93 CO 0.01 0.23 -0.03 0.82 0.00 0.00 0.00 179.25 180.29 1vub h ILE 94 N 0.47 1.27 -0.06 0.00 2.04 -1.37 -1.88 117.51 117.99 1vub h ILE 94 Ca 0.11 -0.99 -0.06 0.00 1.00 0.00 0.00 64.86 64.92 1vub h ILE 94 Cb 0.40 1.37 -0.01 0.00 -0.74 0.00 0.00 36.82 37.84 1vub h ILE 94 CO 0.01 0.31 -0.24 0.78 0.00 0.00 0.00 178.15 179.01 1vub h ASN 95 N 0.27 0.09 -0.20 1.72 2.35 -1.20 -2.30 115.58 116.31 1vub h ASN 95 Ca 0.07 -0.02 -0.13 0.00 -0.55 0.00 0.00 56.30 55.67 1vub h ASN 95 Cb 0.47 -0.02 0.00 0.00 0.05 0.00 0.00 38.32 38.82 1vub h ASN 95 CO 0.02 0.34 -0.37 0.25 -1.65 0.00 0.00 177.43 176.03 1vub h LEU 96 N 0.09 0.67 -1.10 1.61 5.85 -0.95 0.11 115.31 121.59 1vub h LEU 96 Ca 0.01 -0.54 -0.03 0.00 0.84 0.00 0.00 57.88 58.17 1vub h LEU 96 Cb 0.48 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 41.29 1vub h LEU 96 CO 0.03 1.08 0.29 -0.03 -0.34 0.00 0.00 178.44 179.47 1vub h MET 97 N 0.27 0.93 0.00 1.25 4.05 -0.96 -0.16 114.93 120.31 1vub h MET 97 Ca 0.01 -0.13 -0.19 0.00 -0.28 0.00 0.00 59.70 59.11 1vub h MET 97 Cb 0.96 -0.17 -0.03 0.00 -0.80 0.00 0.00 31.60 31.56 1vub h MET 97 CO 0.08 0.73 -1.17 1.19 0.23 0.00 0.00 176.91 177.98 1vub n PHE 98 N -4.33 0.93 -0.21 1.39 3.72 -0.90 -4.60 117.46 113.45 1vub n PHE 98 Ca 0.06 0.40 0.11 0.00 -0.05 0.00 0.00 57.45 57.97 1vub n PHE 98 Cb 0.15 -1.01 0.29 0.00 -0.94 0.00 0.00 39.48 37.96 1vub n PHE 98 CO 0.00 0.00 0.00 0.91 -0.05 0.00 0.00 176.76 177.62 1vub n TRP 99 N -4.46 0.84 -2.64 1.38 7.02 0.02 -4.96 117.44 114.63 1vub n TRP 99 Ca -0.28 -0.44 -0.05 0.00 -1.02 0.00 0.00 57.50 55.71 1vub n TRP 99 Cb 0.60 -0.00 -0.01 0.00 -2.42 0.00 0.00 31.31 29.48 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 1.55 -0.49 0.00 6.99 0.00 -0.07 -4.94 105.19 108.22 1vub n GLY 100 Ca 0.23 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