#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 2.14 -0.94 0.03 7.27 -1.25 -2.46 117.38 122.16 2vub n GLN 2 Ca 0.00 0.76 0.00 0.00 0.07 0.00 0.00 57.00 57.83 2vub n GLN 2 Cb 0.00 -2.43 0.00 0.00 2.41 0.00 0.00 30.24 30.22 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 1.87 0.00 -3.53 3.69 3.72 0.72 -4.93 117.46 119.00 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 0.32 -0.64 -0.05 0.00 -0.94 0.00 0.00 39.48 38.17 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 -0.58 3.80 -0.16 -1.08 -0.14 -1.03 -0.32 119.74 120.23 2vub s LYS 4 Ca 0.00 0.23 -0.06 0.00 -1.36 0.00 0.00 55.97 54.78 2vub s LYS 4 Cb 0.00 -2.95 -0.04 0.00 -1.68 0.00 0.00 37.83 33.17 2vub s LYS 4 CO 0.00 0.52 0.03 0.08 -0.76 0.00 0.00 175.35 175.22 2vub s VAL 5 N -1.46 4.53 0.27 3.17 1.01 0.18 -1.53 120.40 126.57 2vub s VAL 5 Ca 0.36 -0.13 0.07 0.00 0.00 0.00 0.00 61.98 62.27 2vub s VAL 5 Cb -0.14 -3.01 -0.06 0.00 0.00 0.00 0.00 36.38 33.18 2vub s VAL 5 CO 0.19 0.50 -0.07 -0.31 0.00 0.00 0.00 175.10 175.41 2vub s TYR 6 N 0.13 1.94 0.30 5.22 2.02 -0.37 -0.10 117.35 126.49 2vub s TYR 6 Ca 0.03 -0.68 -0.01 0.00 -0.37 0.00 0.00 57.07 56.04 2vub s TYR 6 Cb -0.13 -1.09 -0.04 0.00 -0.40 0.00 0.00 41.96 40.31 2vub s TYR 6 CO 0.01 0.29 0.51 -0.08 -1.57 0.00 0.00 175.55 174.72 2vub s THR 7 N -3.00 5.12 -0.15 -0.71 -1.32 -1.02 -2.08 115.64 112.48 2vub s THR 7 Ca 0.29 -0.37 -0.10 0.00 -1.21 0.00 0.00 61.69 60.29 2vub s THR 7 Cb 0.03 -3.81 -0.07 0.00 -1.51 0.00 0.00 72.50 67.14 2vub s THR 7 CO 0.12 -0.43 -0.24 0.00 -2.21 0.00 0.00 174.62 171.86 2vub n TYR 8 N -1.39 0.00 -0.83 9.09 9.36 -1.26 -0.77 117.16 131.36 2vub n TYR 8 Ca -0.04 0.00 -0.20 0.00 3.32 0.00 0.00 57.90 60.98 2vub n TYR 8 Cb 0.55 -0.56 -0.06 0.00 -0.63 0.00 0.00 39.34 38.64 2vub n TYR 8 CO 0.00 0.00 0.00 0.98 0.22 0.00 0.00 176.86 178.06 2vub n TYR 14 N -3.93 1.00 -2.77 2.98 9.36 -1.26 -4.51 117.16 118.04 2vub n TYR 14 Ca -0.28 -1.80 -0.41 0.00 3.32 0.00 0.00 57.90 58.73 2vub n TYR 14 Cb 0.63 -1.65 -0.04 0.00 -0.63 0.00 0.00 39.34 37.64 2vub n TYR 14 CO 0.00 0.00 0.00 1.03 0.22 0.00 0.00 176.86 178.11 2vub s ARG 15 N 2.41 4.65 0.06 2.98 0.52 -1.26 -5.06 118.95 123.25 2vub s ARG 15 Ca 0.49 1.39 0.09 0.00 -0.52 0.00 0.00 55.73 57.17 2vub s ARG 15 Cb 0.17 -3.39 -0.03 0.00 0.52 0.00 0.00 34.95 32.22 2vub s ARG 15 CO -0.02 0.18 -0.25 -0.51 0.02 0.00 0.00 175.30 174.72 2vub s LEU 16 N 0.16 2.29 0.00 2.53 1.02 -1.26 -4.32 118.68 119.11 2vub s LEU 16 Ca 0.46 -0.59 -0.21 0.00 0.02 0.00 0.00 54.13 53.82 2vub s LEU 16 Cb -0.22 -1.33 0.04 0.00 0.02 0.00 0.00 46.19 44.70 2vub s LEU 16 CO 0.28 0.24 0.45 0.72 0.02 0.00 0.00 176.35 178.07 2vub s PHE 17 N -0.88 -0.35 -0.19 0.29 -0.12 -0.88 -0.82 117.98 115.03 2vub s PHE 17 Ca 0.13 0.49 -0.07 0.00 -0.05 0.00 0.00 56.93 57.42 2vub s PHE 17 Cb -0.10 0.23 -0.04 0.00 -0.63 0.00 0.00 43.02 42.48 2vub s PHE 17 CO 0.04 -0.52 0.07 0.08 -0.05 0.00 0.00 175.22 174.83 2vub s VAL 18 N -1.75 4.76 -0.14 -2.49 1.01 0.20 -1.24 120.40 120.76 2vub s VAL 18 Ca -0.10 -0.04 -0.29 0.00 0.00 0.00 0.00 61.98 61.55 2vub s VAL 18 Cb -0.02 -3.16 -0.02 0.00 0.00 0.00 0.00 36.38 33.19 2vub s VAL 18 CO 0.03 0.45 1.18 -0.62 0.00 0.00 0.00 175.10 176.14 2vub s ASP 19 N 0.50 7.03 0.00 3.32 -1.08 -0.58 -0.77 116.67 125.09 2vub s ASP 19 Ca 0.03 1.66 0.02 0.00 -0.52 0.00 0.00 52.55 53.74 2vub s ASP 19 Cb -0.13 -2.55 0.05 0.00 -1.46 0.00 0.00 42.92 38.83 2vub s ASP 19 CO 0.01 -0.66 0.96 1.33 0.52 0.00 0.00 175.17 177.33 2vub n VAL 20 N 5.05 0.83 -3.01 1.11 0.24 -0.42 -0.20 118.33 121.93 2vub n VAL 20 Ca 0.12 -0.91 -0.33 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 4.14 0.54 7.34 0.74 -1.21 -4.93 119.66 125.43 2vub s GLN 21 Ca 0.04 0.88 -0.22 0.00 0.05 0.00 0.00 55.36 56.11 2vub s GLN 21 Cb 0.02 -2.42 -0.05 0.00 1.10 0.00 0.00 33.01 31.66 2vub s GLN 21 CO 0.03 0.13 1.36 0.45 -0.55 0.00 0.00 175.29 176.70 2vub s SER 22 N -2.14 5.29 0.17 6.67 0.15 -1.26 -3.94 113.70 118.63 2vub s SER 22 Ca 0.55 2.77 0.26 0.00 0.70 0.00 0.00 55.95 60.23 2vub s SER 22 Cb -0.11 -2.64 0.91 0.00 -1.71 0.00 0.00 66.02 62.47 2vub s SER 22 CO 0.17 -1.56 1.79 0.47 1.20 0.00 0.00 173.24 175.31 2vub n ASP 23 N -1.00 0.62 0.05 5.45 8.00 -1.26 -2.92 116.55 125.48 2vub n ASP 23 Ca 0.10 0.57 0.12 0.00 0.71 0.00 0.00 54.79 56.29 2vub n ASP 23 Cb 0.45 -0.73 0.20 0.00 -0.02 0.00 0.00 41.12 41.01 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 -2.09 0.29 -3.54 0.53 -0.00 -1.26 -4.74 119.36 108.55 2vub n ILE 24 Ca 0.05 -0.22 -0.41 0.00 -0.00 0.00 0.00 62.75 62.17 2vub n ILE 24 Cb 0.38 -0.07 -0.10 0.00 -0.00 0.00 0.00 39.64 39.85 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 -3.14 4.63 -0.26 1.39 -1.09 -1.15 -5.06 121.20 116.54 2vub s ILE 25 Ca 0.07 -1.11 -0.10 0.00 -2.23 0.00 0.00 60.65 57.28 2vub s ILE 25 Cb 0.14 -3.73 -0.04 0.00 -1.58 0.00 0.00 42.46 37.25 2vub s ILE 25 CO 0.71 -0.43 0.15 -1.81 -1.23 0.00 0.00 174.94 172.33 2vub s ASP 26 N 2.03 5.77 0.12 3.58 1.01 -1.26 -4.75 116.67 123.17 2vub s ASP 26 Ca 0.03 -0.04 -0.16 0.00 0.71 0.00 0.00 52.55 53.09 2vub s ASP 26 Cb -0.22 -2.06 -0.02 0.00 1.01 0.00 0.00 42.92 41.63 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 1.22 -0.15 -1.27 2.02 -1.97 -3.47 112.91 114.62 2vub h THR 27 Ca -0.36 -0.76 0.00 0.00 0.77 0.00 0.00 66.41 66.05 2vub h THR 27 Cb 1.18 1.02 0.00 0.00 -1.74 0.00 0.00 68.15 68.61 2vub h THR 27 CO 0.58 0.26 0.00 -0.81 0.37 0.00 0.00 175.52 175.92 2vub n PRO 28 N -4.60 2.04 0.00 6.66 -0.04 -1.26 -4.90 135.00 132.92 2vub n PRO 28 Ca -0.01 -1.89 0.12 0.00 -0.04 0.00 0.00 63.50 61.68 2vub n PRO 28 Cb 0.20 -1.42 0.54 0.00 -0.04 0.00 0.00 33.50 32.78 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 1.20 -1.38 3.26 0.55 0.00 -1.26 -4.81 105.19 102.75 2vub n GLY 29 Ca 0.14 -0.08 -0.15 0.00 0.00 0.00 0.00 46.02 45.92 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 -3.00 1.42 -0.07 1.61 0.52 -1.26 -0.92 118.95 117.24 2vub s ARG 30 Ca 0.12 -1.78 -0.07 0.00 -0.52 0.00 0.00 55.73 53.48 2vub s ARG 30 Cb 0.16 0.17 0.02 0.00 0.52 0.00 0.00 34.95 35.82 2vub s ARG 30 CO 0.46 -0.45 0.19 1.03 0.02 0.00 0.00 175.30 176.55 2vub s ARG 31 N -3.92 0.24 -0.10 3.54 1.81 -0.21 -4.38 118.95 115.93 2vub s ARG 31 Ca 0.39 0.24 -0.30 0.00 -1.72 0.00 0.00 55.73 54.34 2vub s ARG 31 Cb 0.06 0.11 -0.01 0.00 -0.45 0.00 0.00 34.95 34.66 2vub s ARG 31 CO 0.17 -0.03 1.04 -1.64 -0.68 0.00 0.00 175.30 174.15 2vub s MET 32 N 0.04 4.41 0.11 3.54 -1.94 -1.26 -1.50 119.30 122.70 2vub s MET 32 Ca -0.01 1.44 0.05 0.00 -1.71 0.00 0.00 55.69 55.46 2vub s MET 32 Cb -0.02 -3.55 -0.04 0.00 2.01 0.00 0.00 34.83 33.24 2vub s MET 32 CO 0.00 -0.34 -0.12 0.14 -0.01 0.00 0.00 175.02 174.69 2vub s VAL 33 N 2.06 1.16 -0.19 -6.03 -7.23 -0.21 -1.30 120.40 108.66 2vub s VAL 33 Ca 0.49 -1.68 0.01 0.00 -1.81 0.00 0.00 61.98 58.99 2vub s VAL 33 Cb -0.19 -1.45 0.02 0.00 0.56 0.00 0.00 36.38 35.32 2vub s VAL 33 CO 0.18 -0.48 -0.18 -0.63 -0.31 0.00 0.00 175.10 173.69 2vub s ILE 34 N -2.26 2.15 0.50 -0.62 1.01 0.05 -1.38 121.20 120.65 2vub s ILE 34 Ca 0.07 -0.99 -0.21 0.00 0.00 0.00 0.00 60.65 59.52 2vub s ILE 34 Cb -0.04 -1.94 -0.07 0.00 0.01 0.00 0.00 42.46 40.42 2vub s ILE 34 CO 0.02 0.47 1.15 -2.16 0.00 0.00 0.00 174.94 174.43 2vub s PRO 35 N 1.28 3.57 0.01 2.79 0.04 -1.26 -0.63 135.00 140.80 2vub s PRO 35 Ca 0.04 1.72 -0.00 0.00 0.04 0.00 0.00 61.00 62.79 2vub s PRO 35 Cb -0.14 -2.23 -0.04 0.00 0.04 0.00 0.00 34.50 32.13 2vub s PRO 35 CO -0.12 -0.69 0.09 -0.51 0.04 0.00 0.00 177.00 175.81 2vub s LEU 36 N -3.36 3.92 0.08 -3.56 1.43 -0.00 -0.88 118.68 116.31 2vub s LEU 36 Ca 0.68 0.14 0.04 0.00 -1.03 0.00 0.00 54.13 53.96 2vub s LEU 36 Cb -0.27 -2.33 -0.03 0.00 0.03 0.00 0.00 46.19 43.59 2vub s LEU 36 CO 0.32 0.26 -0.12 0.00 0.23 0.00 0.00 176.35 177.04 2vub s ALA 37 N -1.23 1.07 0.21 4.21 0.00 -0.44 -4.61 121.76 120.98 2vub s ALA 37 Ca 0.24 -1.03 -0.32 0.00 0.00 0.00 0.00 51.96 50.85 2vub s ALA 37 Cb -0.12 -0.04 -0.12 0.00 0.00 0.00 0.00 23.12 22.85 2vub s ALA 37 CO 0.15 0.07 1.72 0.45 0.00 0.00 0.00 175.76 178.15 2vub s SER 38 N -1.96 6.38 0.55 0.00 0.15 -1.26 0.13 113.70 117.69 2vub s SER 38 Ca -0.01 2.87 0.23 0.00 0.70 0.00 0.00 55.95 59.75 2vub s SER 38 Cb -0.08 -2.60 1.54 0.00 -1.71 0.00 0.00 66.02 63.17 2vub s SER 38 CO 0.01 -0.97 2.20 0.00 1.20 0.00 0.00 173.24 175.68 2vub h ALA 39 N 6.72 1.75 0.00 5.45 0.00 -1.64 -2.13 119.26 129.42 2vub h ALA 39 Ca -0.43 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.47 2vub h ALA 39 Cb 1.20 -0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.99 2vub h ALA 39 CO 0.95 0.01 -0.03 0.00 0.00 0.00 0.00 179.25 180.18 2vub h ARG 40 N 0.00 0.00 0.00 0.00 3.08 -1.90 -2.70 114.38 112.86 2vub h ARG 40 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 2vub h ARG 40 Cb 0.01 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.06 2vub h ARG 40 CO 0.00 0.03 0.00 1.28 -1.07 0.00 0.00 179.97 180.21 2vub n LEU 41 N -3.22 0.56 -4.23 3.04 4.32 -0.80 -4.74 117.00 111.93 2vub n LEU 41 Ca -0.01 0.59 -0.28 0.00 -0.02 0.00 0.00 56.01 56.29 2vub n LEU 41 Cb 0.21 -0.45 -0.16 0.00 -1.62 0.00 0.00 43.42 41.40 2vub n LEU 41 CO 0.25 -0.29 -0.54 -0.76 -1.22 0.00 0.00 177.39 174.84 2vub s LEU 42 N -4.12 2.04 0.83 2.23 1.02 -1.02 -5.12 118.68 114.53 2vub s LEU 42 Ca 0.09 -0.40 -0.12 0.00 0.02 0.00 0.00 54.13 53.72 2vub s LEU 42 Cb 0.12 -1.12 0.09 0.00 0.02 0.00 0.00 46.19 45.29 2vub s LEU 42 CO 0.48 0.26 1.11 -0.94 0.02 0.00 0.00 176.35 177.28 2vub s SER 43 N -0.47 4.23 0.16 2.29 1.04 -1.26 -4.93 113.70 114.76 2vub s SER 43 Ca 0.07 1.18 0.20 0.00 0.48 0.00 0.00 55.95 57.89 2vub s SER 43 Cb -0.09 -1.86 0.85 0.00 0.10 0.00 0.00 66.02 65.02 2vub s SER 43 CO -0.01 -2.12 1.62 0.47 0.98 0.00 0.00 173.24 174.18 2vub n ASP 44 N -3.52 0.43 0.06 7.02 9.92 -1.26 -2.46 116.55 126.74 2vub n ASP 44 Ca 0.07 0.60 0.11 0.00 -0.53 0.00 0.00 54.79 55.04 2vub n ASP 44 Cb 0.57 -0.70 0.45 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 -1.97 0.11 -2.77 -1.24 5.02 -1.26 -4.72 118.16 111.33 2vub n LYS 45 Ca 0.03 0.24 -0.42 0.00 -2.02 0.00 0.00 58.31 56.14 2vub n LYS 45 Cb 0.21 -1.67 -0.03 0.00 -0.02 0.00 0.00 35.03 33.52 2vub n LYS 45 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 2vub s VAL 46 N -3.11 4.83 -0.24 -0.18 1.01 -1.03 -4.97 120.40 116.72 2vub s VAL 46 Ca 0.08 1.88 -0.42 0.00 0.00 0.00 0.00 61.98 63.53 2vub s VAL 46 Cb 0.12 -4.24 -0.18 0.00 0.00 0.00 0.00 36.38 32.08 2vub s VAL 46 CO 0.42 0.03 1.52 -0.24 0.00 0.00 0.00 175.10 176.83 2vub n SER 47 N 4.95 1.49 0.00 3.32 2.88 -1.26 -4.87 113.62 120.13 2vub n SER 47 Ca 0.07 1.13 0.13 0.00 -1.33 0.00 0.00 58.87 58.87 2vub n SER 47 Cb 0.49 -1.03 0.49 0.00 -0.75 0.00 0.00 64.21 63.40 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 3.81 0.01 -0.03 -1.46 1.74 -1.26 -1.44 116.66 118.02 2vub n ARG 48 Ca 0.25 0.01 -0.14 0.00 -0.77 0.00 0.00 57.85 57.20 2vub n ARG 48 Cb 0.07 -1.51 -0.11 0.00 -1.02 0.00 0.00 32.46 29.89 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 0.13 0.17 5.56 4.39 -1.97 -3.10 114.58 119.75 2vub h GLU 49 Ca 0.00 -0.13 -0.31 0.00 0.34 0.00 0.00 59.36 59.26 2vub h GLU 49 Cb 0.51 0.03 0.01 0.00 -0.10 0.00 0.00 28.75 29.20 2vub h GLU 49 CO 0.00 0.85 -1.50 1.25 -1.16 0.00 0.00 179.01 178.45 2vub h LEU 50 N -0.54 0.55 -6.94 1.33 5.85 -1.90 -3.33 115.31 110.33 2vub h LEU 50 Ca -0.02 -0.68 -0.62 0.00 0.84 0.00 0.00 57.88 57.41 2vub h LEU 50 Cb 0.89 -0.18 -0.42 0.00 0.37 0.00 0.00 40.66 41.33 2vub h LEU 50 CO 0.03 1.55 -0.58 -1.22 -0.34 0.00 0.00 178.44 177.89 2vub n TYR 51 N -3.56 3.31 -1.66 1.25 4.01 -0.52 -4.44 117.16 115.55 2vub n TYR 51 Ca -0.16 -4.29 -0.38 0.00 -0.16 0.00 0.00 57.90 52.91 2vub n TYR 51 Cb 1.06 -0.61 0.06 0.00 -0.31 0.00 0.00 39.34 39.53 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 1.78 1.05 -3.95 -0.72 -0.02 -1.17 -4.37 135.00 127.61 2vub n PRO 52 Ca 0.22 0.40 -0.35 0.00 -2.02 0.00 0.00 63.50 61.75 2vub n PRO 52 Cb 0.36 -2.33 -0.12 0.00 -0.02 0.00 0.00 33.50 31.40 2vub n PRO 52 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 2vub s VAL 53 N -1.45 4.40 0.28 -1.45 0.11 -1.26 -1.13 120.40 119.91 2vub s VAL 53 Ca 0.78 -0.16 0.09 0.00 -2.93 0.00 0.00 61.98 59.76 2vub s VAL 53 Cb -0.41 -3.01 -0.06 0.00 -1.53 0.00 0.00 36.38 31.37 2vub s VAL 53 CO 0.45 0.40 -0.12 0.68 -3.33 0.00 0.00 175.10 173.19 2vub s VAL 54 N 1.01 2.01 -0.10 2.04 -7.23 0.36 -4.95 120.40 113.54 2vub s VAL 54 Ca 0.03 -2.23 0.04 0.00 -1.81 0.00 0.00 61.98 58.01 2vub s VAL 54 Cb -0.14 -2.40 -0.00 0.00 0.56 0.00 0.00 36.38 34.40 2vub s VAL 54 CO 0.03 -0.35 -0.23 -1.00 -0.31 0.00 0.00 175.10 173.24 2vub s HIS 55 N -2.78 2.57 -0.28 2.82 3.76 -1.26 -0.55 115.29 119.56 2vub s HIS 55 Ca 0.29 -0.93 -0.01 0.00 -0.15 0.00 0.00 55.06 54.26 2vub s HIS 55 Cb 0.01 -1.71 0.09 0.00 1.11 0.00 0.00 32.58 32.08 2vub s HIS 55 CO 0.13 -0.35 0.08 0.42 -0.85 0.00 0.00 174.74 174.17 2vub s ILE 56 N 0.24 0.75 0.00 0.60 1.01 -0.91 -5.02 121.20 117.87 2vub s ILE 56 Ca -0.15 -1.18 0.00 0.00 0.00 0.00 0.00 60.65 59.33 2vub s ILE 56 Cb -0.17 -1.49 0.00 0.00 0.01 0.00 0.00 42.46 40.81 2vub s ILE 56 CO 0.08 -0.57 0.00 0.61 0.00 0.00 0.00 174.94 175.06 2vub n GLY 57 N 4.91 1.21 0.25 6.18 0.00 -1.26 -3.21 105.19 113.28 2vub n GLY 57 Ca -0.04 -0.72 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 6.46 1.32 -4.88 1.61 8.00 -1.26 -4.99 116.55 122.81 2vub n ASP 58 Ca 0.00 -1.16 -0.32 0.00 0.71 0.00 0.00 54.79 54.02 2vub n ASP 58 Cb 0.00 0.60 -0.05 0.00 -0.02 0.00 0.00 41.12 41.65 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 -1.91 3.78 -0.13 -1.24 2.02 -1.20 -5.09 118.70 114.94 2vub s GLU 59 Ca 0.10 0.22 -0.07 0.00 0.02 0.00 0.00 54.97 55.25 2vub s GLU 59 Cb 0.12 -2.73 -0.04 0.00 0.10 0.00 0.00 34.13 31.58 2vub s GLU 59 CO 0.42 0.37 0.11 -1.12 0.02 0.00 0.00 175.26 175.06 2vub s SER 60 N -2.29 6.11 0.05 -0.19 0.01 -1.26 -2.15 113.70 113.99 2vub s SER 60 Ca 0.45 0.36 0.04 0.00 1.31 0.00 0.00 55.95 58.11 2vub s SER 60 Cb -0.12 -1.96 -0.03 0.00 0.21 0.00 0.00 66.02 64.12 2vub s SER 60 CO 0.21 0.36 -0.13 0.26 0.41 0.00 0.00 173.24 174.36 2vub s TRP 61 N -0.73 1.10 -0.08 2.43 0.52 0.28 -1.79 118.94 120.68 2vub s TRP 61 Ca 0.13 -0.42 -0.03 0.00 0.02 0.00 0.00 56.10 55.79 2vub s TRP 61 Cb -0.12 -0.64 -0.04 0.00 -1.15 0.00 0.00 33.47 31.53 2vub s TRP 61 CO 0.03 0.03 0.06 1.03 0.02 0.00 0.00 176.95 178.11 2vub s ARG 62 N -1.49 3.14 -0.35 4.98 1.81 0.12 -0.49 118.95 126.66 2vub s ARG 62 Ca -0.02 -0.34 -0.22 0.00 -1.72 0.00 0.00 55.73 53.43 2vub s ARG 62 Cb -0.09 -2.93 0.01 0.00 -0.45 0.00 0.00 34.95 31.49 2vub s ARG 62 CO 0.02 0.72 0.71 -1.64 -0.68 0.00 0.00 175.30 174.42 2vub s MET 63 N -1.07 3.74 -1.40 3.54 -1.94 -0.29 -1.32 119.30 120.55 2vub s MET 63 Ca 0.15 0.21 -0.12 0.00 -1.71 0.00 0.00 55.69 54.22 2vub s MET 63 Cb -0.12 -3.80 0.08 0.00 2.01 0.00 0.00 34.83 33.00 2vub s MET 63 CO 0.05 -0.78 2.14 -1.33 -0.01 0.00 0.00 175.02 175.10 2vub n MET 64 N 6.21 3.22 -0.32 2.03 0.00 -0.06 -4.27 117.12 123.92 2vub n MET 64 Ca 0.01 -2.94 0.15 0.00 0.00 0.00 0.00 57.70 54.93 2vub n MET 64 Cb 0.48 -3.12 0.35 0.00 0.00 0.00 0.00 33.22 30.93 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 3.81 0.48 0.00 2.03 2.02 -1.83 0.58 112.91 120.00 2vub h THR 65 Ca 0.53 -0.16 0.00 0.00 0.77 0.00 0.00 66.41 67.55 2vub h THR 65 Cb 0.61 -0.01 0.00 0.00 -1.74 0.00 0.00 68.15 67.01 2vub h THR 65 CO 1.78 0.08 0.00 0.35 0.37 0.00 0.00 175.52 178.10 2vub n THR 66 N -4.99 0.27 -0.88 3.16 -2.24 -1.26 -2.40 114.28 105.94 2vub n THR 66 Ca 0.24 0.07 0.08 0.00 -2.27 0.00 0.00 64.05 62.17 2vub n THR 66 Cb 0.71 -0.73 0.29 0.00 -2.10 0.00 0.00 70.33 68.49 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 -1.20 4.25 -4.66 3.42 8.00 0.19 -5.03 116.55 121.52 2vub n ASP 67 Ca 0.11 -2.88 -0.42 0.00 0.71 0.00 0.00 54.79 52.32 2vub n ASP 67 Cb 0.14 -0.55 0.00 0.00 -0.02 0.00 0.00 41.12 40.69 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 -0.08 1.72 -3.64 -1.24 1.56 -1.01 -4.57 117.12 109.87 2vub n MET 68 Ca 0.22 0.61 -0.12 0.00 -0.27 0.00 0.00 57.70 58.15 2vub n MET 68 Cb 0.92 -2.20 -0.05 0.00 2.15 0.00 0.00 33.22 34.04 2vub n MET 68 CO 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 175.97 175.24 2vub s ALA 69 N -1.18 -1.00 -0.16 -5.12 0.00 -0.48 -5.00 121.76 108.82 2vub s ALA 69 Ca 0.60 0.15 -0.22 0.00 0.00 0.00 0.00 51.96 52.48 2vub s ALA 69 Cb -0.56 0.54 -0.03 0.00 0.00 0.00 0.00 23.12 23.07 2vub s ALA 69 CO 0.59 -0.56 0.69 0.45 0.00 0.00 0.00 175.76 176.93 2vub s SER 70 N -2.43 6.81 -0.05 0.00 0.15 -1.26 -1.04 113.70 115.89 2vub s SER 70 Ca -0.01 0.99 0.05 0.00 0.70 0.00 0.00 55.95 57.68 2vub s SER 70 Cb 0.01 -2.39 -0.00 0.00 -1.71 0.00 0.00 66.02 61.93 2vub s SER 70 CO -0.07 -0.27 -0.19 -0.69 1.20 0.00 0.00 173.24 173.22 2vub s VAL 71 N 1.71 1.55 0.30 4.45 1.01 -0.56 -4.94 120.40 123.92 2vub s VAL 71 Ca 0.33 -0.79 -0.29 0.00 0.00 0.00 0.00 61.98 61.23 2vub s VAL 71 Cb -0.16 -1.33 -0.10 0.00 0.00 0.00 0.00 36.38 34.78 2vub s VAL 71 CO 0.12 0.44 1.45 -2.16 0.00 0.00 0.00 175.10 174.95 2vub s PRO 72 N -0.01 4.23 0.59 2.72 0.04 -1.26 -1.04 135.00 140.27 2vub s PRO 72 Ca -0.04 2.38 0.30 0.00 0.04 0.00 0.00 61.00 63.68 2vub s PRO 72 Cb -0.12 -3.06 1.78 0.00 0.04 0.00 0.00 34.50 33.14 2vub s PRO 72 CO 0.02 -0.43 2.20 -0.39 0.04 0.00 0.00 177.00 178.45 2vub h VAL 73 N 3.31 0.49 0.00 -0.36 -1.51 -1.34 -2.12 116.25 114.73 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 0.94 0.00 0.00 -2.13 0.00 0.00 31.29 31.32 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 -2.67 113.55 117.78 2vub h SER 74 Ca 0.03 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.35 2vub h SER 74 Cb 0.18 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.27 2vub h SER 74 CO -0.00 0.00 -0.04 0.55 -0.87 0.00 0.00 176.83 176.47 2vub n VAL 75 N -2.31 0.00 -2.73 0.95 3.14 -0.80 -4.93 118.33 111.66 2vub n VAL 75 Ca 0.02 -0.48 -0.42 0.00 -2.96 0.00 0.00 64.34 60.49 2vub n VAL 75 Cb 0.22 1.38 -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 -1.63 4.77 0.00 1.55 1.01 -1.01 -4.68 121.20 121.21 2vub s ILE 76 Ca 0.21 1.94 0.00 0.00 0.00 0.00 0.00 60.65 62.80 2vub s ILE 76 Cb 0.16 -4.27 0.00 0.00 0.01 0.00 0.00 42.46 38.36 2vub s ILE 76 CO 0.26 -0.06 0.00 0.61 0.00 0.00 0.00 174.94 175.75 2vub n GLY 77 N 3.27 1.15 3.79 6.18 0.00 0.05 -4.99 105.19 114.65 2vub n GLY 77 Ca 0.09 -1.56 -0.35 0.00 0.00 0.00 0.00 46.02 44.20 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 1.06 3.81 -0.12 1.61 2.02 -1.26 -4.59 118.70 121.23 2vub s GLU 78 Ca 0.00 1.47 -0.30 0.00 0.02 0.00 0.00 54.97 56.16 2vub s GLU 78 Cb 0.00 -2.20 -0.02 0.00 0.10 0.00 0.00 34.13 32.00 2vub s GLU 78 CO 0.00 -0.44 1.27 -2.00 0.02 0.00 0.00 175.26 174.11 2vub s GLU 79 N -3.03 4.27 -0.23 1.61 2.12 -1.26 -2.44 118.70 119.74 2vub s GLU 79 Ca 0.66 1.71 0.07 0.00 0.36 0.00 0.00 54.97 57.77 2vub s GLU 79 Cb -0.20 -3.70 -0.20 0.00 0.26 0.00 0.00 34.13 30.29 2vub s GLU 79 CO 0.24 -0.63 -0.07 0.28 -0.54 0.00 0.00 175.26 174.54 2vub n VAL 80 N 5.11 1.47 -3.85 3.70 0.31 0.86 -4.99 118.33 120.93 2vub n VAL 80 Ca 0.13 -0.68 -0.08 0.00 -0.01 0.00 0.00 64.34 63.70 2vub n VAL 80 Cb 0.45 -1.09 -0.01 0.00 -0.91 0.00 0.00 33.84 32.28 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 -2.51 -0.94 -0.10 3.52 0.00 -1.21 -5.00 121.76 115.53 2vub s ALA 81 Ca -0.25 -0.54 0.01 0.00 0.00 0.00 0.00 51.96 51.19 2vub s ALA 81 Cb 0.08 0.80 0.02 0.00 0.00 0.00 0.00 23.12 24.02 2vub s ALA 81 CO 0.69 -1.00 -0.13 0.34 0.00 0.00 0.00 175.76 175.66 2vub s ASP 82 N -2.99 2.18 -0.30 0.00 -1.08 -1.26 -0.65 116.67 112.57 2vub s ASP 82 Ca 0.14 -0.36 0.08 0.00 -0.52 0.00 0.00 52.55 51.89 2vub s ASP 82 Cb -0.05 -0.96 0.51 0.00 -1.46 0.00 0.00 42.92 40.96 2vub s ASP 82 CO 0.09 -0.01 1.47 0.18 0.52 0.00 0.00 175.17 177.42 2vub n LEU 83 N 4.24 4.18 -0.09 -1.34 4.77 0.56 -4.73 117.00 124.59 2vub n LEU 83 Ca -0.19 -3.82 0.06 0.00 -0.03 0.00 0.00 56.01 52.02 2vub n LEU 83 Cb 0.51 -0.64 0.39 0.00 -2.33 0.00 0.00 43.42 41.36 2vub n LEU 83 CO 0.23 1.30 1.19 0.28 -1.33 0.00 0.00 177.39 179.06 2vub h SER 84 N 1.03 0.56 0.43 -1.43 0.02 -1.92 -1.07 113.55 111.16 2vub h SER 84 Ca 0.23 -0.01 0.00 0.00 -0.84 0.00 0.00 61.79 61.18 2vub h SER 84 Cb 1.66 -0.13 0.00 0.00 0.14 0.00 0.00 62.40 64.07 2vub h SER 84 CO 0.41 0.38 0.00 0.00 -1.14 0.00 0.00 176.83 176.48 2vub n HIS 85 N -4.47 0.66 -0.54 3.45 1.44 -1.26 -1.79 115.22 112.72 2vub n HIS 85 Ca 0.07 0.29 0.09 0.00 -2.01 0.00 0.00 57.72 56.16 2vub n HIS 85 Cb 0.15 -0.97 0.29 0.00 0.12 0.00 0.00 29.99 29.59 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 -2.13 3.29 -0.30 -1.40 5.12 -0.41 -4.69 116.66 116.14 2vub n ARG 86 Ca 0.01 -2.65 0.13 0.00 -1.93 0.00 0.00 57.85 53.40 2vub n ARG 86 Cb 0.15 -1.69 0.28 0.00 -1.16 0.00 0.00 32.46 30.04 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 3.28 0.16 -0.63 5.56 4.81 -1.39 -1.03 114.58 125.34 2vub h GLU 87 Ca 0.00 -0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.20 2vub h GLU 87 Cb 1.22 -0.04 -0.03 0.00 0.63 0.00 0.00 28.75 30.53 2vub h GLU 87 CO 0.14 0.11 0.30 -0.91 -0.73 0.00 0.00 179.01 177.93 2vub h ASN 88 N 0.17 0.82 -0.36 1.04 -0.26 -1.85 -0.55 115.58 114.58 2vub h ASN 88 Ca 0.55 -0.13 -0.10 0.00 -0.56 0.00 0.00 56.30 56.06 2vub h ASN 88 Cb 1.11 -0.21 -0.01 0.00 -1.06 0.00 0.00 38.32 38.15 2vub h ASN 88 CO -0.69 0.72 -0.17 0.44 -1.06 0.00 0.00 177.43 176.67 2vub h ASP 89 N 0.86 0.78 -0.43 5.81 3.32 -1.58 -1.94 116.42 123.24 2vub h ASP 89 Ca 0.22 -0.40 -0.03 0.00 0.02 0.00 0.00 57.03 56.83 2vub h ASP 89 Cb 0.12 -0.21 -0.02 0.00 0.22 0.00 0.00 39.33 39.43 2vub h ASP 89 CO -0.03 1.01 0.16 0.40 -1.72 0.00 0.00 179.24 179.06 2vub h ILE 90 N 0.54 1.21 -0.63 0.35 2.04 -1.24 -1.28 117.51 118.51 2vub h ILE 90 Ca 0.08 -0.65 0.01 0.00 1.00 0.00 0.00 64.86 65.31 2vub h ILE 90 Cb 0.71 0.83 -0.03 0.00 -0.74 0.00 0.00 36.82 37.59 2vub h ILE 90 CO 0.05 0.24 0.41 0.50 0.00 0.00 0.00 178.15 179.35 2vub h LYS 91 N 0.55 0.80 -0.63 2.37 3.64 -1.06 -1.82 116.57 120.42 2vub h LYS 91 Ca 0.14 -0.05 -0.08 0.00 -1.27 0.00 0.00 60.65 59.39 2vub h LYS 91 Cb 0.21 -0.18 -0.03 0.00 -0.41 0.00 0.00 32.23 31.82 2vub h LYS 91 CO -0.01 0.53 0.08 -0.91 -2.27 0.00 0.00 179.45 176.87 2vub h ASN 92 N 0.83 1.00 -0.04 4.20 2.35 -1.10 -0.59 115.58 122.23 2vub h ASN 92 Ca 0.24 -0.24 -0.00 0.00 -0.55 0.00 0.00 56.30 55.74 2vub h ASN 92 Cb -0.07 -0.27 -0.00 0.00 0.05 0.00 0.00 38.32 38.04 2vub h ASN 92 CO -0.06 1.01 0.02 0.00 -1.65 0.00 0.00 177.43 176.74 2vub h ALA 93 N 1.10 0.05 -0.32 -0.83 0.00 -0.83 -0.73 119.26 117.71 2vub h ALA 93 Ca 0.19 -0.05 -0.03 0.00 0.00 0.00 0.00 54.91 55.02 2vub h ALA 93 Cb 0.45 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 2vub h ALA 93 CO 0.02 -0.41 0.09 0.82 0.00 0.00 0.00 179.25 179.76 2vub h ILE 94 N -0.04 1.21 -0.39 0.00 2.04 -1.23 -2.14 117.51 116.98 2vub h ILE 94 Ca 0.01 -0.70 -0.04 0.00 1.00 0.00 0.00 64.86 65.13 2vub h ILE 94 Cb 0.09 1.07 -0.02 0.00 -0.74 0.00 0.00 36.82 37.23 2vub h ILE 94 CO -0.00 0.24 0.07 0.78 0.00 0.00 0.00 178.15 179.23 2vub h ASN 95 N 0.35 0.54 -0.35 1.72 2.35 -1.07 -2.62 115.58 116.50 2vub h ASN 95 Ca 0.10 -0.09 -0.07 0.00 -0.55 0.00 0.00 56.30 55.70 2vub h ASN 95 Cb 0.27 -0.14 -0.01 0.00 0.05 0.00 0.00 38.32 38.49 2vub h ASN 95 CO -0.00 0.56 -0.05 0.25 -1.65 0.00 0.00 177.43 176.54 2vub h LEU 96 N 0.56 0.65 -1.16 1.61 5.85 -0.93 0.79 115.31 122.68 2vub h LEU 96 Ca 0.13 -0.34 -0.03 0.00 0.84 0.00 0.00 57.88 58.48 2vub h LEU 96 Cb 0.26 -0.18 -0.03 0.00 0.37 0.00 0.00 40.66 41.09 2vub h LEU 96 CO 0.00 0.83 0.24 -0.03 -0.34 0.00 0.00 178.44 179.14 2vub h MET 97 N 0.45 0.82 0.02 1.25 4.05 -1.07 -1.01 114.93 119.45 2vub h MET 97 Ca 0.09 -0.12 -0.27 0.00 -0.28 0.00 0.00 59.70 59.12 2vub h MET 97 Cb 0.53 -0.15 -0.03 0.00 -0.80 0.00 0.00 31.60 31.15 2vub h MET 97 CO 0.03 0.67 -1.47 1.19 0.23 0.00 0.00 176.91 177.56 2vub n PHE 98 N -4.33 1.02 -0.16 1.39 3.72 -1.02 -4.63 117.46 113.44 2vub n PHE 98 Ca 0.05 0.39 0.08 0.00 -0.05 0.00 0.00 57.45 57.91 2vub n PHE 98 Cb 0.16 -1.11 0.20 0.00 -0.94 0.00 0.00 39.48 37.79 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 -4.24 0.58 -3.03 1.38 5.03 0.27 -4.95 117.44 112.47 2vub n TRP 99 Ca -0.33 -0.46 -0.20 0.00 3.03 0.00 0.00 57.50 59.54 2vub n TRP 99 Cb 0.76 -0.02 0.04 0.00 -1.03 0.00 0.00 31.31 31.06 2vub n TRP 99 CO 0.00 0.00 0.00 0.41 -0.03 0.00 0.00 177.69 178.07 2vub n GLY 100 N 0.89 -0.40 3.35 6.99 0.00 -0.38 -4.97 105.19 110.67 2vub n GLY 100 Ca 0.15 0.06 0.00 0.00 0.00 0.00 0.00 46.02 46.24 2vub n GLY 100 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71