#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 2.53 -0.92 0.03 7.27 -1.26 -2.65 117.38 122.38 1vub n GLN 2 Ca 0.00 0.90 0.00 0.00 0.07 0.00 0.00 57.00 57.97 1vub n GLN 2 Cb 0.00 -2.68 0.00 0.00 2.41 0.00 0.00 30.24 29.97 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 2.83 0.00 -3.72 3.69 3.72 0.15 -4.88 117.46 119.24 1vub n PHE 3 Ca 0.12 0.00 -0.37 0.00 -0.05 0.00 0.00 57.45 57.16 1vub n PHE 3 Cb 0.34 -0.57 -0.06 0.00 -0.94 0.00 0.00 39.48 38.26 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 -0.49 3.64 -0.14 -1.08 1.02 -1.09 0.27 119.74 121.88 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 -3.16 -0.04 0.00 -0.52 0.00 0.00 37.83 34.11 1vub s LYS 4 CO 0.00 0.71 0.12 0.14 -0.92 0.00 0.00 175.35 175.40 1vub s VAL 5 N -1.13 5.29 0.38 3.17 -7.23 0.33 -1.98 120.40 119.23 1vub s VAL 5 Ca 0.22 0.13 0.05 0.00 -1.81 0.00 0.00 61.98 60.57 1vub s VAL 5 Cb -0.14 -3.33 -0.06 0.00 0.56 0.00 0.00 36.38 33.41 1vub s VAL 5 CO 0.11 0.56 0.04 -0.31 -0.31 0.00 0.00 175.10 175.19 1vub s TYR 6 N -0.57 2.15 0.50 2.82 2.02 -0.24 -0.46 117.35 123.57 1vub s TYR 6 Ca 0.12 -0.88 0.05 0.00 -0.37 0.00 0.00 57.07 55.99 1vub s TYR 6 Cb -0.12 -1.49 0.00 0.00 -0.40 0.00 0.00 41.96 39.95 1vub s TYR 6 CO 0.02 0.17 0.23 0.99 -1.57 0.00 0.00 175.55 175.39 1vub s THR 7 N -3.03 1.66 0.00 -0.71 2.01 -1.09 -1.77 115.64 112.71 1vub s THR 7 Ca 0.32 -1.70 0.00 0.00 0.31 0.00 0.00 61.69 60.62 1vub s THR 7 Cb 0.08 -2.35 0.00 0.00 0.01 0.00 0.00 72.50 70.24 1vub s THR 7 CO 0.15 0.00 0.00 -1.22 -0.69 0.00 0.00 174.62 172.86 1vub n TYR 8 N -1.49 -1.84 0.00 4.92 4.02 -1.23 0.11 117.16 121.65 1vub n TYR 8 Ca -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.82 1vub n TYR 8 Cb 0.65 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.97 1vub n TYR 8 CO 0.00 0.00 0.00 0.36 -1.01 0.00 0.00 176.86 176.21 1vub n LYS 9 N -0.58 0.00 -1.37 -0.72 2.85 -1.14 -4.15 118.16 113.05 1vub n LYS 9 Ca 0.00 0.18 -0.30 0.00 -1.05 0.00 0.00 58.31 57.14 1vub n LYS 9 Cb 0.00 -1.61 0.03 0.00 -0.65 0.00 0.00 35.03 32.81 1vub n LYS 9 CO 0.00 0.00 0.00 0.98 -0.05 0.00 0.00 177.40 178.33 1vub n TYR 14 N -1.10 2.44 -2.51 5.58 9.36 -1.26 -5.11 117.16 124.55 1vub n TYR 14 Ca 0.00 -2.41 -0.43 0.00 3.32 0.00 0.00 57.90 58.39 1vub n TYR 14 Cb 0.11 -1.26 -0.02 0.00 -0.63 0.00 0.00 39.34 37.54 1vub n TYR 14 CO 0.00 0.00 0.00 -0.98 0.22 0.00 0.00 176.86 176.10 1vub s ARG 15 N -2.97 4.28 0.15 2.98 1.70 -1.26 -5.01 118.95 118.82 1vub s ARG 15 Ca 0.52 1.57 0.05 0.00 -0.47 0.00 0.00 55.73 57.40 1vub s ARG 15 Cb 0.40 -3.68 -0.04 0.00 -0.57 0.00 0.00 34.95 31.07 1vub s ARG 15 CO -0.13 -0.61 0.11 -0.51 -1.08 0.00 0.00 175.30 173.08 1vub s LEU 16 N 3.06 3.75 -0.03 -1.89 1.02 -1.26 -3.57 118.68 119.76 1vub s LEU 16 Ca 0.52 -0.14 -0.22 0.00 0.02 0.00 0.00 54.13 54.31 1vub s LEU 16 Cb -0.20 -2.38 0.04 0.00 0.02 0.00 0.00 46.19 43.67 1vub s LEU 16 CO 0.14 0.09 0.47 0.72 0.02 0.00 0.00 176.35 177.79 1vub s PHE 17 N -1.68 -0.39 -0.24 0.29 -0.12 -0.73 -1.55 117.98 113.56 1vub s PHE 17 Ca 0.30 0.65 -0.09 0.00 -0.05 0.00 0.00 56.93 57.75 1vub s PHE 17 Cb -0.10 0.23 -0.04 0.00 -0.63 0.00 0.00 43.02 42.48 1vub s PHE 17 CO 0.23 -0.48 0.12 0.08 -0.05 0.00 0.00 175.22 175.11 1vub s VAL 18 N -1.23 4.91 -0.23 -2.49 1.01 0.21 -1.08 120.40 121.50 1vub s VAL 18 Ca -0.12 0.03 -0.29 0.00 0.00 0.00 0.00 61.98 61.59 1vub s VAL 18 Cb -0.03 -3.29 -0.01 0.00 0.00 0.00 0.00 36.38 33.06 1vub s VAL 18 CO 0.07 0.35 1.30 -0.62 0.00 0.00 0.00 175.10 176.20 1vub s ASP 19 N 1.20 6.78 0.00 3.32 -1.08 -0.84 -0.88 116.67 125.17 1vub s ASP 19 Ca 0.06 1.46 0.07 0.00 -0.52 0.00 0.00 52.55 53.62 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 0.05 -0.94 0.99 1.33 0.52 0.00 0.00 175.17 177.11 1vub n VAL 20 N 5.83 0.58 -2.94 1.11 0.24 -0.63 0.31 118.33 122.82 1vub n VAL 20 Ca 0.15 -0.79 -0.35 0.00 -2.04 0.00 0.00 64.34 61.31 1vub n VAL 20 Cb 0.46 0.78 -0.06 0.00 -1.47 0.00 0.00 33.84 33.54 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 -0.84 4.28 0.54 7.34 0.74 -1.20 -4.92 119.66 125.60 1vub s GLN 21 Ca 0.13 1.02 -0.22 0.00 0.05 0.00 0.00 55.36 56.34 1vub s GLN 21 Cb 0.07 -2.56 -0.05 0.00 1.10 0.00 0.00 33.01 31.57 1vub s GLN 21 CO 0.10 0.19 1.29 0.45 -0.55 0.00 0.00 175.29 176.77 1vub n SER 22 N 0.06 2.38 0.07 6.67 2.88 -1.26 -3.98 113.62 120.44 1vub n SER 22 Ca 0.03 0.97 0.13 0.00 -1.33 0.00 0.00 58.87 58.67 1vub n SER 22 Cb 0.52 -1.54 0.48 0.00 -0.75 0.00 0.00 64.21 62.92 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 -0.84 0.52 0.02 -3.46 8.00 -1.26 -3.02 116.55 116.51 1vub n ASP 23 Ca 0.11 0.55 0.12 0.00 0.71 0.00 0.00 54.79 56.29 1vub n ASP 23 Cb 0.44 -0.69 0.32 0.00 -0.02 0.00 0.00 41.12 41.17 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 -1.99 0.11 -3.72 0.53 3.06 -1.26 -4.73 119.36 111.36 1vub n ILE 24 Ca 0.06 -0.08 -0.38 0.00 -2.50 0.00 0.00 62.75 59.85 1vub n ILE 24 Cb 0.38 -0.04 -0.12 0.00 0.54 0.00 0.00 39.64 40.41 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 -3.04 3.85 -0.31 9.51 -1.09 -1.17 -5.07 121.20 123.88 1vub s ILE 25 Ca 0.10 -1.26 -0.13 0.00 -2.23 0.00 0.00 60.65 57.13 1vub s ILE 25 Cb 0.17 -3.26 -0.03 0.00 -1.58 0.00 0.00 42.46 37.76 1vub s ILE 25 CO 0.66 -0.29 0.27 -1.81 -1.23 0.00 0.00 174.94 172.54 1vub s ASP 26 N 1.60 6.10 0.14 3.58 1.01 -1.26 -4.80 116.67 123.04 1vub s ASP 26 Ca 0.00 -0.15 -0.15 0.00 0.71 0.00 0.00 52.55 52.97 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 -0.19 1.69 0.74 0.21 0.00 0.00 175.17 177.64 1vub h THR 27 N 5.45 1.21 0.00 -1.27 2.02 -1.98 -3.47 112.91 114.87 1vub h THR 27 Ca -0.32 -0.67 -0.08 0.00 0.77 0.00 0.00 66.41 66.11 1vub h THR 27 Cb 1.17 0.79 -0.02 0.00 -1.74 0.00 0.00 68.15 68.35 1vub h THR 27 CO 0.62 0.24 -2.08 -0.81 0.37 0.00 0.00 175.52 173.86 1vub n PRO 28 N -4.58 0.67 0.08 6.66 -0.04 -1.26 -4.90 135.00 131.64 1vub n PRO 28 Ca 0.01 -0.15 0.07 0.00 -0.04 0.00 0.00 63.50 63.39 1vub n PRO 28 Cb 0.16 -1.52 0.35 0.00 -0.04 0.00 0.00 33.50 32.46 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 1.38 -0.87 3.54 0.55 0.00 -1.26 -4.79 105.19 103.75 1vub n GLY 29 Ca -0.11 0.08 -0.26 0.00 0.00 0.00 0.00 46.02 45.73 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 -3.25 1.92 -0.21 1.61 0.52 -1.26 -1.00 118.95 117.27 1vub s ARG 30 Ca 0.01 -2.16 -0.14 0.00 -0.52 0.00 0.00 55.73 52.93 1vub s ARG 30 Cb 0.06 -0.84 0.06 0.00 0.52 0.00 0.00 34.95 34.75 1vub s ARG 30 CO 0.19 -0.39 0.52 0.50 0.02 0.00 0.00 175.30 176.14 1vub s ARG 31 N -3.77 0.54 0.14 3.54 6.06 0.20 -4.45 118.95 121.21 1vub s ARG 31 Ca 0.24 0.89 -0.30 0.00 -2.50 0.00 0.00 55.73 54.05 1vub s ARG 31 Cb 0.04 0.12 -0.07 0.00 0.06 0.00 0.00 34.95 35.09 1vub s ARG 31 CO 0.13 -0.13 1.24 -1.64 -2.50 0.00 0.00 175.30 172.40 1vub s MET 32 N 1.12 4.44 0.02 5.12 -1.94 -1.26 -1.58 119.30 125.21 1vub s MET 32 Ca -0.07 1.90 -0.02 0.00 -1.71 0.00 0.00 55.69 55.79 1vub s MET 32 Cb -0.06 -3.27 -0.02 0.00 2.01 0.00 0.00 34.83 33.50 1vub s MET 32 CO -0.11 -0.21 0.02 0.08 -0.01 0.00 0.00 175.02 174.80 1vub s VAL 33 N 0.46 0.11 -0.19 -6.03 1.01 -0.11 -1.60 120.40 114.05 1vub s VAL 33 Ca 0.57 -0.93 0.01 0.00 0.00 0.00 0.00 61.98 61.62 1vub s VAL 33 Cb -0.33 -0.44 0.04 0.00 0.00 0.00 0.00 36.38 35.65 1vub s VAL 33 CO 0.34 -0.51 -0.13 -0.63 0.00 0.00 0.00 175.10 174.16 1vub s ILE 34 N -1.71 1.79 0.62 2.22 1.01 -0.06 -1.24 121.20 123.83 1vub s ILE 34 Ca -0.13 -1.01 -0.17 0.00 0.00 0.00 0.00 60.65 59.34 1vub s ILE 34 Cb -0.07 -1.78 -0.02 0.00 0.01 0.00 0.00 42.46 40.60 1vub s ILE 34 CO -0.01 0.28 1.15 -2.16 0.00 0.00 0.00 174.94 174.19 1vub s PRO 35 N 1.35 2.94 0.00 2.79 0.04 -1.26 -0.62 135.00 140.25 1vub s PRO 35 Ca 0.00 1.59 0.02 0.00 0.04 0.00 0.00 61.00 62.66 1vub s PRO 35 Cb -0.15 -1.95 -0.03 0.00 0.04 0.00 0.00 34.50 32.40 1vub s PRO 35 CO -0.09 -1.17 -0.03 -0.51 0.04 0.00 0.00 177.00 175.23 1vub s LEU 36 N -4.38 3.33 0.09 -3.56 1.43 -0.60 -0.70 118.68 114.29 1vub s LEU 36 Ca 0.72 -0.08 0.05 0.00 -1.03 0.00 0.00 54.13 53.79 1vub s LEU 36 Cb -0.25 -1.91 -0.03 0.00 0.03 0.00 0.00 46.19 44.03 1vub s LEU 36 CO 0.35 0.28 -0.14 0.00 0.23 0.00 0.00 176.35 177.07 1vub s ALA 37 N -1.04 1.29 0.16 4.21 0.00 -0.29 -4.56 121.76 121.53 1vub s ALA 37 Ca 0.18 -1.10 -0.32 0.00 0.00 0.00 0.00 51.96 50.72 1vub s ALA 37 Cb -0.11 -0.10 -0.12 0.00 0.00 0.00 0.00 23.12 22.79 1vub s ALA 37 CO 0.09 0.15 1.75 0.45 0.00 0.00 0.00 175.76 178.20 1vub n SER 38 N 1.04 3.83 0.27 0.00 2.88 -1.26 0.37 113.62 120.75 1vub n SER 38 Ca -0.19 1.03 0.18 0.00 -1.33 0.00 0.00 58.87 58.56 1vub n SER 38 Cb 0.55 -1.53 0.93 0.00 -0.75 0.00 0.00 64.21 63.41 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 7.37 1.48 -0.06 -1.46 0.00 -1.69 -1.76 119.26 123.14 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 -0.23 -0.31 0.00 0.00 0.00 0.00 179.25 179.65 1vub h ARG 40 N 0.00 0.12 0.00 0.00 3.08 -1.89 -2.98 114.38 112.71 1vub h ARG 40 Ca 0.04 -0.04 -0.00 0.00 0.07 0.00 0.00 59.98 60.05 1vub h ARG 40 Cb 0.42 -0.01 -0.00 0.00 0.08 0.00 0.00 29.97 30.46 1vub h ARG 40 CO -0.00 0.42 -0.01 -0.07 -1.07 0.00 0.00 179.97 179.24 1vub h LEU 41 N 0.11 0.00 -8.73 3.04 4.07 -1.69 -3.42 115.31 108.68 1vub h LEU 41 Ca 0.01 0.00 -0.69 0.00 0.08 0.00 0.00 57.88 57.28 1vub h LEU 41 Cb 0.60 0.00 -0.27 0.00 1.08 0.00 0.00 40.66 42.07 1vub h LEU 41 CO 0.04 0.01 -0.83 -0.76 -1.08 0.00 0.00 178.44 175.83 1vub s LEU 42 N -6.25 2.41 0.84 1.67 1.02 -1.13 -5.13 118.68 112.10 1vub s LEU 42 Ca -0.02 -0.34 -0.12 0.00 0.02 0.00 0.00 54.13 53.67 1vub s LEU 42 Cb 0.11 -1.46 0.09 0.00 0.02 0.00 0.00 46.19 44.96 1vub s LEU 42 CO 0.48 0.31 1.10 -0.94 0.02 0.00 0.00 176.35 177.33 1vub s SER 43 N -0.56 4.14 0.00 2.29 1.04 -1.26 -4.92 113.70 114.42 1vub s SER 43 Ca 0.08 1.27 0.03 0.00 0.48 0.00 0.00 55.95 57.81 1vub s SER 43 Cb -0.11 -1.97 0.13 0.00 0.10 0.00 0.00 66.02 64.17 1vub s SER 43 CO 0.01 -2.19 1.09 -0.90 0.98 0.00 0.00 173.24 172.22 1vub n ASP 44 N -3.57 0.19 0.14 7.02 5.68 -1.26 -2.95 116.55 121.79 1vub n ASP 44 Ca 0.07 -1.95 0.12 0.00 -0.50 0.00 0.00 54.79 52.53 1vub n ASP 44 Cb 0.57 -0.02 0.17 0.00 -1.14 0.00 0.00 41.12 40.70 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 0.21 0.00 -6.46 0.11 1.57 -2.03 -3.45 116.57 106.52 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 0.05 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.36 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 3.97 -0.22 0.50 1.01 -1.15 -4.93 120.40 116.35 1vub s VAL 46 Ca 0.06 1.40 -0.42 0.00 0.00 0.00 0.00 61.98 63.02 1vub s VAL 46 Cb 0.09 -3.90 -0.18 0.00 0.00 0.00 0.00 36.38 32.39 1vub s VAL 46 CO 0.70 0.09 1.49 -0.24 0.00 0.00 0.00 175.10 177.13 1vub n SER 47 N 4.21 1.40 -0.13 3.32 2.88 -1.26 -4.85 113.62 119.19 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 63.37 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 0.56 0.05 -1.46 1.74 -1.26 -1.36 116.66 118.57 1vub n ARG 48 Ca 0.25 -0.25 -0.18 0.00 -0.77 0.00 0.00 57.85 56.90 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 0.62 0.26 0.02 5.56 5.08 -1.97 -2.84 114.58 121.30 1vub h GLU 49 Ca 0.00 -0.45 -0.30 0.00 -1.00 0.00 0.00 59.36 57.61 1vub h GLU 49 Cb 0.44 0.17 -0.05 0.00 0.50 0.00 0.00 28.75 29.81 1vub h GLU 49 CO 0.00 1.12 -1.78 -0.11 -1.00 0.00 0.00 179.01 177.24 1vub n LEU 50 N -3.45 1.06 -3.53 1.33 7.94 -1.24 -3.80 117.00 115.32 1vub n LEU 50 Ca -0.19 0.37 -0.27 0.00 -1.11 0.00 0.00 56.01 54.81 1vub n LEU 50 Cb 1.05 0.02 -0.09 0.00 0.53 0.00 0.00 43.42 44.93 1vub n LEU 50 CO 0.50 0.45 -0.06 -1.22 -1.11 0.00 0.00 177.39 175.95 1vub n TYR 51 N -3.08 2.38 -1.60 1.96 4.01 -0.47 -4.40 117.16 115.96 1vub n TYR 51 Ca -0.20 -4.02 -0.37 0.00 -0.16 0.00 0.00 57.90 53.16 1vub n TYR 51 Cb 1.06 -0.45 0.08 0.00 -0.31 0.00 0.00 39.34 39.71 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 1.49 0.90 -3.62 -0.72 -0.04 -1.07 -4.38 135.00 127.57 1vub n PRO 52 Ca 0.26 0.37 -0.37 0.00 -0.04 0.00 0.00 63.50 63.71 1vub n PRO 52 Cb 0.42 -2.43 -0.09 0.00 -0.04 0.00 0.00 33.50 31.36 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 -1.54 5.33 0.23 0.52 1.01 -1.26 -1.39 120.40 123.30 1vub s VAL 53 Ca 0.80 0.24 0.11 0.00 0.00 0.00 0.00 61.98 63.13 1vub s VAL 53 Cb -0.37 -3.53 -0.05 0.00 0.00 0.00 0.00 36.38 32.43 1vub s VAL 53 CO 0.43 0.32 -0.18 0.68 0.00 0.00 0.00 175.10 176.35 1vub s VAL 54 N 1.20 2.63 -0.15 2.92 -7.23 0.85 -4.94 120.40 115.68 1vub s VAL 54 Ca 0.09 -2.10 0.00 0.00 -1.81 0.00 0.00 61.98 58.16 1vub s VAL 54 Cb -0.14 -2.32 0.00 0.00 0.56 0.00 0.00 36.38 34.48 1vub s VAL 54 CO 0.06 -0.24 -0.16 -1.00 -0.31 0.00 0.00 175.10 173.45 1vub s HIS 55 N -2.03 2.77 -0.10 2.82 3.76 -1.26 -0.25 115.29 120.99 1vub s HIS 55 Ca 0.26 -1.09 -0.02 0.00 -0.15 0.00 0.00 55.06 54.06 1vub s HIS 55 Cb -0.07 -1.88 0.04 0.00 1.11 0.00 0.00 32.58 31.77 1vub s HIS 55 CO 0.13 -0.50 0.01 0.42 -0.85 0.00 0.00 174.74 173.96 1vub s ILE 56 N 0.83 0.41 0.00 0.60 1.01 -0.86 -5.02 121.20 118.18 1vub s ILE 56 Ca -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 60.65 60.55 1vub s ILE 56 Cb -0.15 -0.66 0.00 0.00 0.01 0.00 0.00 42.46 41.66 1vub s ILE 56 CO -0.01 0.14 0.00 0.61 0.00 0.00 0.00 174.94 175.68 1vub n GLY 57 N 5.12 1.23 1.88 6.18 0.00 -1.26 -2.89 105.19 115.45 1vub n GLY 57 Ca -0.08 -0.74 -0.18 0.00 0.00 0.00 0.00 46.02 45.02 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 2.76 3.42 -4.24 1.61 2.03 -1.26 -4.96 116.55 115.90 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 39.51 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 -3.30 1.02 -0.10 -0.67 2.02 -1.14 -5.15 118.70 111.38 1vub s GLU 59 Ca 0.53 -1.18 -0.06 0.00 0.02 0.00 0.00 54.97 54.28 1vub s GLU 59 Cb 0.46 -1.02 -0.04 0.00 0.10 0.00 0.00 34.13 33.62 1vub s GLU 59 CO 0.07 0.21 0.14 -1.12 0.02 0.00 0.00 175.26 174.58 1vub s SER 60 N -2.22 6.30 0.05 -0.19 0.01 -1.26 -2.03 113.70 114.35 1vub s SER 60 Ca 0.07 0.43 0.03 0.00 1.31 0.00 0.00 55.95 57.79 1vub s SER 60 Cb -0.07 -2.02 -0.02 0.00 0.21 0.00 0.00 66.02 64.12 1vub s SER 60 CO 0.03 0.39 -0.10 0.26 0.41 0.00 0.00 173.24 174.22 1vub s TRP 61 N -1.06 0.91 -0.15 2.43 0.52 0.65 -1.98 118.94 120.26 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 -0.12 -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 0.06 1.03 0.02 0.00 0.00 176.95 178.11 1vub s ARG 62 N -1.42 3.64 -0.34 4.98 1.81 0.16 -0.10 118.95 127.67 1vub s ARG 62 Ca -0.05 -0.32 -0.26 0.00 -1.72 0.00 0.00 55.73 53.39 1vub s ARG 62 Cb -0.09 -3.11 0.01 0.00 -0.45 0.00 0.00 34.95 31.31 1vub s ARG 62 CO 0.01 0.47 0.90 -1.64 -0.68 0.00 0.00 175.30 174.36 1vub s MET 63 N -0.20 3.92 -1.34 3.54 -1.94 -0.49 -1.14 119.30 121.66 1vub s MET 63 Ca 0.08 0.66 -0.12 0.00 -1.71 0.00 0.00 55.69 54.60 1vub s MET 63 Cb -0.12 -3.77 0.11 0.00 2.01 0.00 0.00 34.83 33.07 1vub s MET 63 CO 0.01 -0.84 1.95 -1.33 -0.01 0.00 0.00 175.02 174.80 1vub n MET 64 N 6.58 3.29 -0.23 2.03 0.00 0.12 -4.34 117.12 124.57 1vub n MET 64 Ca 0.07 -3.21 0.03 0.00 0.00 0.00 0.00 57.70 54.59 1vub n MET 64 Cb 0.48 -3.11 0.14 0.00 0.00 0.00 0.00 33.22 30.72 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 4.06 0.44 0.00 2.03 2.02 -1.83 -0.42 112.91 119.20 1vub h THR 65 Ca 0.45 -0.05 0.00 0.00 0.77 0.00 0.00 66.41 67.59 1vub h THR 65 Cb 0.67 0.29 0.00 0.00 -1.74 0.00 0.00 68.15 67.37 1vub h THR 65 CO 1.67 0.02 0.00 0.35 0.37 0.00 0.00 175.52 177.94 1vub n THR 66 N -5.29 0.00 -1.17 3.16 -2.24 -1.26 -2.04 114.28 105.45 1vub n THR 66 Ca 0.12 0.00 0.06 0.00 -2.27 0.00 0.00 64.05 61.95 1vub n THR 66 Cb 0.42 -0.79 0.21 0.00 -2.10 0.00 0.00 70.33 68.07 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 -1.00 2.99 -4.57 3.42 8.00 -0.17 -5.05 116.55 120.17 1vub n ASP 67 Ca 0.10 -3.28 -0.41 0.00 0.71 0.00 0.00 54.79 51.91 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 -0.95 1.07 -3.52 -1.24 0.00 -0.87 -4.58 117.12 107.04 1vub n MET 68 Ca 0.23 0.39 -0.13 0.00 -0.00 0.00 0.00 57.70 58.19 1vub n MET 68 Cb 0.85 -1.94 -0.04 0.00 0.00 0.00 0.00 33.22 32.09 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 -1.38 -1.40 -0.26 -5.12 0.00 -0.37 -4.99 121.76 108.24 1vub s ALA 69 Ca 0.66 0.51 -0.19 0.00 0.00 0.00 0.00 51.96 52.93 1vub s ALA 69 Cb -0.53 0.60 -0.02 0.00 0.00 0.00 0.00 23.12 23.16 1vub s ALA 69 CO 0.55 -0.62 0.55 0.45 0.00 0.00 0.00 175.76 176.70 1vub s SER 70 N -2.34 6.49 -0.06 0.00 0.15 -1.26 -0.94 113.70 115.74 1vub s SER 70 Ca -0.02 0.59 0.05 0.00 0.70 0.00 0.00 55.95 57.27 1vub s SER 70 Cb -0.00 -2.30 -0.02 0.00 -1.71 0.00 0.00 66.02 61.99 1vub s SER 70 CO -0.07 -0.31 -0.19 -0.69 1.20 0.00 0.00 173.24 173.18 1vub s VAL 71 N 2.34 2.62 0.26 4.45 1.01 -0.62 -4.88 120.40 125.58 1vub s VAL 71 Ca 0.23 -0.87 -0.29 0.00 0.00 0.00 0.00 61.98 61.04 1vub s VAL 71 Cb -0.16 -2.00 -0.09 0.00 0.00 0.00 0.00 36.38 34.13 1vub s VAL 71 CO 0.09 0.57 1.27 -2.16 0.00 0.00 0.00 175.10 174.87 1vub s PRO 72 N -0.41 4.42 0.57 2.72 0.04 -1.26 -0.62 135.00 140.45 1vub s PRO 72 Ca 0.04 2.07 0.27 0.00 0.04 0.00 0.00 61.00 63.42 1vub s PRO 72 Cb -0.12 -3.15 1.54 0.00 0.04 0.00 0.00 34.50 32.81 1vub s PRO 72 CO 0.02 -0.15 2.04 -0.39 0.04 0.00 0.00 177.00 178.56 1vub h VAL 73 N 3.37 0.54 0.00 -0.36 -1.51 -1.37 -1.65 116.25 115.26 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 0.78 0.00 0.00 -2.13 0.00 0.00 31.29 31.16 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 -3.96 0.00 -0.05 4.19 3.41 -1.26 -2.04 113.62 113.90 1vub n SER 74 Ca 0.04 0.47 0.09 0.00 -0.26 0.00 0.00 58.87 59.21 1vub n SER 74 Cb 0.44 -0.49 -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 -1.49 0.00 -2.42 -3.33 0.31 -0.62 -4.90 118.33 105.89 1vub n VAL 75 Ca 0.03 -0.10 -0.43 0.00 -0.01 0.00 0.00 64.34 63.83 1vub n VAL 75 Cb 0.16 1.03 -0.02 0.00 -0.91 0.00 0.00 33.84 34.09 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 -2.64 4.08 0.00 2.52 1.01 -0.87 -2.88 121.20 122.43 1vub s ILE 76 Ca 0.08 1.18 0.00 0.00 0.00 0.00 0.00 60.65 61.90 1vub s ILE 76 Cb 0.14 -4.21 0.00 0.00 0.01 0.00 0.00 42.46 38.40 1vub s ILE 76 CO 0.71 -0.61 0.00 0.61 0.00 0.00 0.00 174.94 175.65 1vub n GLY 77 N 4.59 1.07 3.77 6.18 0.00 0.30 -4.93 105.19 116.17 1vub n GLY 77 Ca 0.15 -1.24 -0.38 0.00 0.00 0.00 0.00 46.02 44.55 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 1.08 3.99 0.06 1.61 0.41 -1.26 -4.62 118.70 119.97 1vub s GLU 78 Ca 0.00 1.83 -0.31 0.00 -0.41 0.00 0.00 54.97 56.08 1vub s GLU 78 Cb 0.00 -2.61 -0.05 0.00 -1.78 0.00 0.00 34.13 29.68 1vub s GLU 78 CO 0.00 -0.37 1.17 -2.00 -0.49 0.00 0.00 175.26 173.57 1vub s GLU 79 N -2.39 4.45 -0.12 1.61 2.12 -1.26 -2.66 118.70 120.45 1vub s GLU 79 Ca 0.59 1.74 0.09 0.00 0.36 0.00 0.00 54.97 57.74 1vub s GLU 79 Cb -0.30 -3.35 -0.14 0.00 0.26 0.00 0.00 34.13 30.60 1vub s GLU 79 CO 0.38 -0.23 0.02 0.28 -0.54 0.00 0.00 175.26 175.18 1vub n VAL 80 N 3.86 0.79 -3.65 3.70 0.31 0.39 -5.00 118.33 118.74 1vub n VAL 80 Ca 0.08 -0.47 -0.07 0.00 -0.01 0.00 0.00 64.34 63.88 1vub n VAL 80 Cb 0.47 -0.73 -0.02 0.00 -0.91 0.00 0.00 33.84 32.65 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 -2.28 -1.64 -0.18 3.52 0.00 -1.21 -4.99 121.76 114.98 1vub s ALA 81 Ca -0.07 0.38 0.00 0.00 0.00 0.00 0.00 51.96 52.28 1vub s ALA 81 Cb 0.04 0.63 0.04 0.00 0.00 0.00 0.00 23.12 23.83 1vub s ALA 81 CO 0.45 -0.90 -0.08 0.34 0.00 0.00 0.00 175.76 175.58 1vub s ASP 82 N -2.77 3.12 -0.43 0.00 -1.08 -1.26 -0.51 116.67 113.74 1vub s ASP 82 Ca 0.08 -0.78 0.05 0.00 -0.52 0.00 0.00 52.55 51.38 1vub s ASP 82 Cb -0.02 -1.07 0.60 0.00 -1.46 0.00 0.00 42.92 40.97 1vub s ASP 82 CO -0.03 -0.17 1.79 0.18 0.52 0.00 0.00 175.17 177.47 1vub n LEU 83 N 4.78 6.12 -0.25 -1.34 4.77 0.14 -4.65 117.00 126.57 1vub n LEU 83 Ca -0.13 -3.77 0.11 0.00 -0.03 0.00 0.00 56.01 52.18 1vub n LEU 83 Cb 0.47 -0.79 0.37 0.00 -2.33 0.00 0.00 43.42 41.14 1vub n LEU 83 CO 0.18 1.19 1.22 0.28 -1.33 0.00 0.00 177.39 178.93 1vub h SER 84 N 1.15 0.66 0.39 -1.43 0.02 -1.90 -0.57 113.55 111.86 1vub h SER 84 Ca 0.52 0.03 0.00 0.00 -0.84 0.00 0.00 61.79 61.50 1vub h SER 84 Cb 2.29 -0.10 0.00 0.00 0.14 0.00 0.00 62.40 64.72 1vub h SER 84 CO 0.97 0.36 0.00 0.00 -1.14 0.00 0.00 176.83 177.01 1vub n HIS 85 N -4.54 0.39 -0.39 3.45 1.44 -1.26 -1.48 115.22 112.83 1vub n HIS 85 Ca 0.16 0.17 0.11 0.00 -2.01 0.00 0.00 57.72 56.14 1vub n HIS 85 Cb 0.41 -0.77 0.31 0.00 0.12 0.00 0.00 29.99 30.05 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 -1.87 2.91 -0.32 -1.40 5.12 -0.22 -4.68 116.66 116.19 1vub n ARG 86 Ca 0.02 -2.62 0.13 0.00 -1.93 0.00 0.00 57.85 53.44 1vub n ARG 86 Cb 0.13 -1.58 0.27 0.00 -1.16 0.00 0.00 32.46 30.12 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 3.92 0.06 -0.44 5.56 4.81 -1.31 -0.91 114.58 126.27 1vub h GLU 87 Ca 0.00 -0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.21 1vub h GLU 87 Cb 1.03 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.38 1vub h GLU 87 CO 0.04 0.04 0.22 -0.91 -0.73 0.00 0.00 179.01 177.67 1vub h ASN 88 N 0.06 0.57 -0.15 1.04 2.35 -1.85 -0.23 115.58 117.39 1vub h ASN 88 Ca 0.56 -0.12 -0.12 0.00 -0.55 0.00 0.00 56.30 56.06 1vub h ASN 88 Cb 1.13 -0.15 -0.01 0.00 0.05 0.00 0.00 38.32 39.34 1vub h ASN 88 CO -0.82 0.53 -0.32 0.44 -1.65 0.00 0.00 177.43 175.61 1vub h ASP 89 N 0.57 0.67 -0.31 5.81 3.32 -1.56 -1.75 116.42 123.16 1vub h ASP 89 Ca 0.15 -0.27 -0.12 0.00 0.02 0.00 0.00 57.03 56.82 1vub h ASP 89 Cb 0.11 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 39.46 1vub h ASP 89 CO -0.02 0.94 -0.26 0.40 -1.72 0.00 0.00 179.24 178.58 1vub h ILE 90 N 0.55 1.30 -0.52 0.35 2.04 -1.21 -2.26 117.51 117.75 1vub h ILE 90 Ca 0.06 -1.42 -0.03 0.00 1.00 0.00 0.00 64.86 64.48 1vub h ILE 90 Cb 0.81 1.51 -0.02 0.00 -0.74 0.00 0.00 36.82 38.38 1vub h ILE 90 CO 0.07 0.46 0.21 0.50 0.00 0.00 0.00 178.15 179.39 1vub h LYS 91 N 0.49 0.78 -0.52 2.37 3.64 -0.99 -2.68 116.57 119.66 1vub h LYS 91 Ca 0.06 -0.14 -0.06 0.00 -1.27 0.00 0.00 60.65 59.23 1vub h LYS 91 Cb 0.83 -0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 32.50 1vub h LYS 91 CO 0.07 0.68 0.07 -0.91 -2.27 0.00 0.00 179.45 177.09 1vub h ASN 92 N 0.70 0.79 -0.37 4.20 2.35 -1.26 -1.35 115.58 120.64 1vub h ASN 92 Ca 0.17 -0.17 -0.06 0.00 -0.55 0.00 0.00 56.30 55.70 1vub h ASN 92 Cb 0.19 -0.21 -0.01 0.00 0.05 0.00 0.00 38.32 38.34 1vub h ASN 92 CO -0.01 0.81 0.01 0.00 -1.65 0.00 0.00 177.43 176.59 1vub h ALA 93 N 1.28 0.49 -0.25 -0.83 0.00 -1.26 -0.61 119.26 118.08 1vub h ALA 93 Ca 0.16 -0.25 -0.05 0.00 0.00 0.00 0.00 54.91 54.78 1vub h ALA 93 Cb 0.38 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1vub h ALA 93 CO 0.01 0.25 -0.03 0.82 0.00 0.00 0.00 179.25 180.30 1vub h ILE 94 N 0.46 1.27 -0.05 0.00 2.04 -1.37 -1.92 117.51 117.94 1vub h ILE 94 Ca 0.10 -0.99 -0.05 0.00 1.00 0.00 0.00 64.86 64.92 1vub h ILE 94 Cb 0.45 1.41 -0.01 0.00 -0.74 0.00 0.00 36.82 37.93 1vub h ILE 94 CO 0.02 0.31 -0.22 0.78 0.00 0.00 0.00 178.15 179.04 1vub h ASN 95 N 0.23 0.08 -0.21 1.72 2.35 -1.22 -2.20 115.58 116.32 1vub h ASN 95 Ca 0.07 -0.02 -0.15 0.00 -0.55 0.00 0.00 56.30 55.65 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 0.31 -0.46 0.25 -1.65 0.00 0.00 177.43 175.90 1vub h LEU 96 N 0.08 0.77 -0.96 1.61 5.85 -0.93 0.19 115.31 121.91 1vub h LEU 96 Ca 0.01 -0.56 -0.04 0.00 0.84 0.00 0.00 57.88 58.14 1vub h LEU 96 Cb 0.44 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.21 1vub h LEU 96 CO 0.03 1.18 0.32 -0.03 -0.34 0.00 0.00 178.44 179.60 1vub h MET 97 N 0.38 1.07 0.00 1.25 4.05 -0.93 -0.40 114.93 120.35 1vub h MET 97 Ca 0.00 -0.17 -0.15 0.00 -0.28 0.00 0.00 59.70 59.10 1vub h MET 97 Cb 1.07 -0.19 -0.02 0.00 -0.80 0.00 0.00 31.60 31.66 1vub h MET 97 CO 0.10 0.85 -0.97 0.74 0.23 0.00 0.00 176.91 177.86 1vub h PHE 98 N 1.05 0.00 -0.66 1.39 0.04 -1.44 -3.41 116.94 113.91 1vub h PHE 98 Ca 0.25 0.00 0.00 0.00 2.80 0.00 0.00 57.97 61.02 1vub h PHE 98 Cb 0.16 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.31 1vub h PHE 98 CO 0.02 1.05 0.00 0.91 -0.60 0.00 0.00 178.31 179.68 1vub n TRP 99 N -4.50 0.88 -2.75 -0.55 7.02 0.05 -4.96 117.44 112.64 1vub n TRP 99 Ca -0.24 -0.47 -0.07 0.00 -1.02 0.00 0.00 57.50 55.70 1vub n TRP 99 Cb 0.55 -0.00 -0.01 0.00 -2.42 0.00 0.00 31.31 29.42 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 1.52 -0.49 0.00 6.99 0.00 -0.16 -4.95 105.19 108.11 1vub n GLY 100 Ca 0.23 0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.26 1vub n GLY 100 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61