#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 2.07 -0.94 0.03 7.27 -1.26 -2.41 117.38 122.14 2vub n GLN 2 Ca 0.00 0.73 0.00 0.00 0.07 0.00 0.00 57.00 57.80 2vub n GLN 2 Cb 0.00 -2.39 0.00 0.00 2.41 0.00 0.00 30.24 30.26 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 1.83 0.00 -3.51 3.69 3.72 0.11 -4.92 117.46 118.39 2vub n PHE 3 Ca 0.11 0.00 -0.34 0.00 -0.05 0.00 0.00 57.45 57.17 2vub n PHE 3 Cb 0.32 -0.61 -0.05 0.00 -0.94 0.00 0.00 39.48 38.19 2vub n PHE 3 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 2vub s LYS 4 N -0.55 3.81 -0.15 -1.08 3.01 -1.01 0.04 119.74 123.80 2vub s LYS 4 Ca 0.00 0.24 -0.05 0.00 -1.01 0.00 0.00 55.97 55.15 2vub s LYS 4 Cb 0.00 -2.91 -0.03 0.00 -1.01 0.00 0.00 37.83 33.88 2vub s LYS 4 CO 0.00 0.49 0.02 0.08 0.51 0.00 0.00 175.35 176.45 2vub s VAL 5 N -1.51 4.43 0.24 3.17 1.01 0.20 -1.53 120.40 126.41 2vub s VAL 5 Ca 0.37 -0.17 0.08 0.00 0.00 0.00 0.00 61.98 62.26 2vub s VAL 5 Cb -0.14 -2.95 -0.05 0.00 0.00 0.00 0.00 36.38 33.24 2vub s VAL 5 CO 0.20 0.50 -0.11 -0.31 0.00 0.00 0.00 175.10 175.38 2vub s TYR 6 N 0.11 1.87 0.18 5.22 2.02 -0.28 -0.01 117.35 126.46 2vub s TYR 6 Ca 0.03 -0.61 -0.10 0.00 -0.37 0.00 0.00 57.07 56.02 2vub s TYR 6 Cb -0.13 -0.95 -0.07 0.00 -0.40 0.00 0.00 41.96 40.41 2vub s TYR 6 CO 0.02 0.36 0.50 -0.08 -1.57 0.00 0.00 175.55 174.77 2vub s THR 7 N -2.95 4.98 0.31 -0.71 -1.32 -0.98 -1.93 115.64 113.04 2vub s THR 7 Ca 0.26 0.45 -0.06 0.00 -1.21 0.00 0.00 61.69 61.14 2vub s THR 7 Cb 0.01 -3.64 -0.05 0.00 -1.51 0.00 0.00 72.50 67.31 2vub s THR 7 CO 0.10 0.05 0.58 -0.47 -2.21 0.00 0.00 174.62 172.67 2vub s TYR 8 N -1.68 3.48 -0.24 9.09 5.04 -1.19 0.21 117.35 132.05 2vub s TYR 8 Ca 0.43 0.69 0.09 0.00 -2.44 0.00 0.00 57.07 55.83 2vub s TYR 8 Cb -0.12 -2.15 -0.11 0.00 0.35 0.00 0.00 41.96 39.93 2vub s TYR 8 CO 0.21 0.13 0.29 1.63 -1.34 0.00 0.00 175.55 176.47 2vub n LYS 9 N -1.02 2.62 -1.60 4.97 5.02 -0.23 -4.75 118.16 123.17 2vub n LYS 9 Ca -0.01 -0.03 -0.17 0.00 -2.02 0.00 0.00 58.31 56.07 2vub n LYS 9 Cb 0.54 -1.02 0.11 0.00 -0.02 0.00 0.00 35.03 34.63 2vub n LYS 9 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 2vub n ARG 10 N -1.44 -0.34 -2.91 1.97 1.74 -1.26 -5.07 116.66 109.35 2vub n ARG 10 Ca 0.00 -1.59 -0.20 0.00 -0.77 0.00 0.00 57.85 55.29 2vub n ARG 10 Cb 0.17 -0.66 0.07 0.00 -1.02 0.00 0.00 32.46 31.02 2vub n ARG 10 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 2vub s GLU 11 N -4.54 2.21 2.47 5.56 2.56 -1.26 -4.99 118.70 120.71 2vub s GLU 11 Ca 0.47 -1.44 0.00 0.00 0.00 0.00 0.00 54.97 54.00 2vub s GLU 11 Cb -0.02 -2.57 0.00 0.00 2.00 0.00 0.00 34.13 33.54 2vub s GLU 11 CO 0.32 -0.94 0.00 0.43 -0.56 0.00 0.00 175.26 174.51 2vub n SER 12 N -2.35 -0.23 0.00 -1.70 7.64 -1.26 -4.92 113.62 110.80 2vub n SER 12 Ca 0.14 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.02 2vub n SER 12 Cb 0.61 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.81 2vub n SER 12 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 2vub n ARG 13 N 0.00 0.00 0.00 1.43 5.12 -1.26 -4.82 116.66 117.13 2vub n ARG 13 Ca 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 2vub n ARG 13 Cb 0.00 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.30 2vub n ARG 13 CO 0.00 0.00 0.00 0.66 -1.93 0.00 0.00 177.63 176.36 2vub n TYR 14 N 5.24 0.00 0.00 -1.55 4.02 -1.26 -5.09 117.16 118.52 2vub n TYR 14 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.89 2vub n TYR 14 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.32 2vub n TYR 14 CO 0.00 0.00 0.00 -2.13 -1.01 0.00 0.00 176.86 173.72 2vub n ARG 15 N 0.00 0.00 -4.29 -0.72 0.63 -1.26 -5.05 116.66 105.97 2vub n ARG 15 Ca 0.00 0.00 -0.23 0.00 -0.92 0.00 0.00 57.85 56.70 2vub n ARG 15 Cb 0.00 -0.13 -0.12 0.00 0.45 0.00 0.00 32.46 32.66 2vub n ARG 15 CO 0.00 0.00 0.00 -0.51 -2.51 0.00 0.00 177.63 174.61 2vub s LEU 16 N -2.47 2.34 -0.04 6.15 1.02 -1.26 -3.20 118.68 121.22 2vub s LEU 16 Ca 0.00 -0.74 -0.16 0.00 0.02 0.00 0.00 54.13 53.25 2vub s LEU 16 Cb 0.00 -0.84 0.03 0.00 0.02 0.00 0.00 46.19 45.40 2vub s LEU 16 CO 0.00 0.02 0.36 0.72 0.02 0.00 0.00 176.35 177.47 2vub s PHE 17 N -1.47 -0.27 -0.18 0.29 -0.71 -0.81 -0.87 117.98 113.97 2vub s PHE 17 Ca 0.09 0.48 -0.07 0.00 -1.04 0.00 0.00 56.93 56.39 2vub s PHE 17 Cb -0.09 0.14 -0.04 0.00 -1.21 0.00 0.00 43.02 41.82 2vub s PHE 17 CO 0.05 -0.38 0.05 0.08 -1.34 0.00 0.00 175.22 173.67 2vub s VAL 18 N -1.06 4.63 -0.16 -2.49 1.01 0.41 -1.12 120.40 121.61 2vub s VAL 18 Ca -0.11 -0.09 -0.29 0.00 0.00 0.00 0.00 61.98 61.48 2vub s VAL 18 Cb -0.04 -3.08 -0.01 0.00 0.00 0.00 0.00 36.38 33.25 2vub s VAL 18 CO 0.04 0.46 1.15 -0.62 0.00 0.00 0.00 175.10 176.13 2vub s ASP 19 N 0.40 7.05 0.00 3.32 -1.08 -0.58 -0.83 116.67 124.94 2vub s ASP 19 Ca 0.02 1.59 0.03 0.00 -0.52 0.00 0.00 52.55 53.67 2vub s ASP 19 Cb -0.13 -2.54 0.08 0.00 -1.46 0.00 0.00 42.92 38.87 2vub s ASP 19 CO 0.01 -0.67 1.01 1.33 0.52 0.00 0.00 175.17 177.37 2vub n VAL 20 N 5.15 0.88 -3.06 1.11 0.24 -0.43 0.04 118.33 122.26 2vub n VAL 20 Ca 0.12 -0.94 -0.33 0.00 -2.04 0.00 0.00 64.34 61.15 2vub n VAL 20 Cb 0.46 0.57 -0.06 0.00 -1.47 0.00 0.00 33.84 33.33 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 -0.91 4.08 0.53 7.34 0.74 -1.21 -4.94 119.66 125.30 2vub s GLN 21 Ca 0.06 0.80 -0.22 0.00 0.05 0.00 0.00 55.36 56.05 2vub s GLN 21 Cb 0.03 -2.42 -0.05 0.00 1.10 0.00 0.00 33.01 31.67 2vub s GLN 21 CO 0.04 0.14 1.35 0.45 -0.55 0.00 0.00 175.29 176.72 2vub s SER 22 N -2.19 5.37 0.29 6.67 0.15 -1.26 -4.01 113.70 118.71 2vub s SER 22 Ca 0.55 2.74 0.25 0.00 0.70 0.00 0.00 55.95 60.19 2vub s SER 22 Cb -0.11 -2.63 0.74 0.00 -1.71 0.00 0.00 66.02 62.31 2vub s SER 22 CO 0.17 -1.50 1.74 0.44 1.20 0.00 0.00 173.24 175.29 2vub h ASP 23 N 1.55 0.00 1.16 5.45 3.32 -1.97 -3.10 116.42 122.82 2vub h ASP 23 Ca -0.51 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.54 2vub h ASP 23 Cb 1.29 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.84 2vub h ASP 23 CO 0.58 0.00 -0.44 0.40 -1.72 0.00 0.00 179.24 178.06 2vub h ILE 24 N 0.00 0.00 -3.43 0.35 2.04 -2.05 -3.43 117.51 110.99 2vub h ILE 24 Ca 0.00 -0.59 -0.72 0.00 1.00 0.00 0.00 64.86 64.55 2vub h ILE 24 Cb 0.76 1.32 -0.25 0.00 -0.74 0.00 0.00 36.82 37.91 2vub h ILE 24 CO 0.00 0.00 -0.43 -0.63 0.00 0.00 0.00 178.15 177.09 2vub s ILE 25 N -3.17 4.75 -0.25 -0.67 -1.09 -1.17 -5.06 121.20 114.54 2vub s ILE 25 Ca 0.07 -1.09 -0.10 0.00 -2.23 0.00 0.00 60.65 57.30 2vub s ILE 25 Cb 0.12 -3.80 -0.04 0.00 -1.58 0.00 0.00 42.46 37.15 2vub s ILE 25 CO 0.69 -0.45 0.14 -1.81 -1.23 0.00 0.00 174.94 172.27 2vub s ASP 26 N 2.12 5.77 0.12 3.58 1.11 -1.26 -4.74 116.67 123.37 2vub s ASP 26 Ca 0.03 -0.02 -0.16 0.00 0.18 0.00 0.00 52.55 52.58 2vub s ASP 26 Cb -0.22 -2.05 -0.03 0.00 1.07 0.00 0.00 42.92 41.69 2vub s ASP 26 CO 0.05 0.00 1.59 0.74 1.18 0.00 0.00 175.17 178.74 2vub h THR 27 N 5.28 1.24 -0.17 -1.27 2.02 -1.97 -3.47 112.91 114.57 2vub h THR 27 Ca -0.37 -0.85 0.00 0.00 0.77 0.00 0.00 66.41 65.96 2vub h THR 27 Cb 1.18 1.10 0.00 0.00 -1.74 0.00 0.00 68.15 68.69 2vub h THR 27 CO 0.60 0.29 0.00 -0.81 0.37 0.00 0.00 175.52 175.96 2vub n PRO 28 N -4.56 2.08 0.05 6.66 -0.04 -1.26 -4.90 135.00 133.03 2vub n PRO 28 Ca -0.01 -1.92 0.12 0.00 -0.04 0.00 0.00 63.50 61.65 2vub n PRO 28 Cb 0.23 -1.42 0.48 0.00 -0.04 0.00 0.00 33.50 32.75 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 1.21 -1.43 3.21 0.55 0.00 -1.26 -4.82 105.19 102.66 2vub n GLY 29 Ca 0.14 -0.04 -0.12 0.00 0.00 0.00 0.00 46.02 46.00 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 -3.07 1.05 -0.00 1.61 0.52 -1.26 -1.34 118.95 116.45 2vub s ARG 30 Ca 0.10 -1.51 0.00 0.00 -0.52 0.00 0.00 55.73 53.81 2vub s ARG 30 Cb 0.14 -0.09 0.01 0.00 0.52 0.00 0.00 34.95 35.52 2vub s ARG 30 CO 0.48 -0.18 -0.00 1.03 0.02 0.00 0.00 175.30 176.65 2vub s ARG 31 N -3.96 0.06 -0.05 3.54 1.81 -0.33 -4.38 118.95 115.63 2vub s ARG 31 Ca 0.24 0.01 -0.30 0.00 -1.72 0.00 0.00 55.73 53.96 2vub s ARG 31 Cb 0.07 -0.11 -0.02 0.00 -0.45 0.00 0.00 34.95 34.43 2vub s ARG 31 CO 0.03 -0.02 1.04 -1.64 -0.68 0.00 0.00 175.30 174.03 2vub s MET 32 N 0.19 4.46 0.08 3.54 -1.94 -1.26 -1.41 119.30 122.96 2vub s MET 32 Ca -0.02 1.47 0.04 0.00 -1.71 0.00 0.00 55.69 55.47 2vub s MET 32 Cb -0.03 -3.50 -0.03 0.00 2.01 0.00 0.00 34.83 33.27 2vub s MET 32 CO -0.01 -0.25 -0.11 0.54 -0.01 0.00 0.00 175.02 175.19 2vub s VAL 33 N 1.66 0.91 -0.19 -6.03 0.11 -0.15 -1.32 120.40 115.39 2vub s VAL 33 Ca 0.51 -1.47 0.00 0.00 -2.93 0.00 0.00 61.98 58.10 2vub s VAL 33 Cb -0.21 -1.17 0.02 0.00 -1.53 0.00 0.00 36.38 33.49 2vub s VAL 33 CO 0.22 -0.45 -0.17 -0.63 -3.33 0.00 0.00 175.10 170.75 2vub s ILE 34 N -1.99 2.27 0.50 7.04 1.01 -0.01 -1.31 121.20 128.71 2vub s ILE 34 Ca 0.01 -0.95 -0.21 0.00 0.00 0.00 0.00 60.65 59.50 2vub s ILE 34 Cb -0.06 -2.01 -0.07 0.00 0.01 0.00 0.00 42.46 40.34 2vub s ILE 34 CO 0.01 0.46 1.15 -2.16 0.00 0.00 0.00 174.94 174.40 2vub s PRO 35 N 1.30 3.55 0.01 2.79 0.04 -1.26 -0.45 135.00 140.98 2vub s PRO 35 Ca 0.04 1.70 0.01 0.00 0.04 0.00 0.00 61.00 62.78 2vub s PRO 35 Cb -0.14 -2.21 -0.04 0.00 0.04 0.00 0.00 34.50 32.16 2vub s PRO 35 CO -0.11 -0.71 0.07 -0.51 0.04 0.00 0.00 177.00 175.78 2vub s LEU 36 N -3.42 3.83 0.08 -3.56 1.43 -0.05 -0.86 118.68 116.13 2vub s LEU 36 Ca 0.68 0.10 0.04 0.00 -1.03 0.00 0.00 54.13 53.92 2vub s LEU 36 Cb -0.26 -2.29 -0.03 0.00 0.03 0.00 0.00 46.19 43.63 2vub s LEU 36 CO 0.31 0.25 -0.11 0.00 0.23 0.00 0.00 176.35 177.03 2vub s ALA 37 N -1.22 1.02 0.12 4.21 0.00 -0.39 -4.43 121.76 121.07 2vub s ALA 37 Ca 0.24 -1.04 -0.31 0.00 0.00 0.00 0.00 51.96 50.84 2vub s ALA 37 Cb -0.12 -0.01 -0.11 0.00 0.00 0.00 0.00 23.12 22.88 2vub s ALA 37 CO 0.15 0.03 1.84 0.45 0.00 0.00 0.00 175.76 178.24 2vub n SER 38 N 0.98 4.02 -4.61 0.00 2.88 -1.26 0.14 113.62 115.77 2vub n SER 38 Ca -0.19 0.99 -0.52 0.00 -1.33 0.00 0.00 58.87 57.81 2vub n SER 38 Cb 0.56 -1.54 -0.06 0.00 -0.75 0.00 0.00 64.21 62.42 2vub n SER 38 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2vub n ALA 39 N 5.67 -0.67 -3.34 -1.46 0.00 -0.68 -4.66 120.51 115.36 2vub n ALA 39 Ca 0.18 0.49 -0.15 0.00 0.00 0.00 0.00 53.44 53.97 2vub n ALA 39 Cb 0.37 -2.12 -0.08 0.00 0.00 0.00 0.00 19.45 17.62 2vub n ALA 39 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 177.50 176.52 2vub s ARG 40 N 0.96 0.75 0.04 0.00 1.70 -1.26 -4.99 118.95 116.16 2vub s ARG 40 Ca 0.86 0.10 -0.30 0.00 -0.47 0.00 0.00 55.73 55.92 2vub s ARG 40 Cb -0.94 0.35 -0.08 0.00 -0.57 0.00 0.00 34.95 33.70 2vub s ARG 40 CO 0.49 -0.20 1.73 -0.51 -1.08 0.00 0.00 175.30 175.72 2vub s LEU 41 N -0.97 4.37 0.36 -1.89 1.43 -1.26 -4.97 118.68 115.75 2vub s LEU 41 Ca -0.10 2.49 -0.08 0.00 -1.03 0.00 0.00 54.13 55.41 2vub s LEU 41 Cb -0.03 -3.55 -0.06 0.00 0.03 0.00 0.00 46.19 42.58 2vub s LEU 41 CO 0.05 -0.94 0.68 -0.76 0.23 0.00 0.00 176.35 175.61 2vub s LEU 42 N 3.29 3.91 0.00 1.79 1.43 -1.26 -4.97 118.68 122.87 2vub s LEU 42 Ca 0.77 0.93 0.08 0.00 -1.03 0.00 0.00 54.13 54.88 2vub s LEU 42 Cb -0.39 -3.79 0.02 0.00 0.03 0.00 0.00 46.19 42.05 2vub s LEU 42 CO 0.34 -0.33 0.63 -1.54 0.23 0.00 0.00 176.35 175.67 2vub n SER 43 N -1.24 1.28 -4.12 2.29 3.41 -1.26 -4.96 113.62 109.02 2vub n SER 43 Ca 0.00 -1.14 -0.24 0.00 -0.26 0.00 0.00 58.87 57.23 2vub n SER 43 Cb 0.54 0.31 -0.11 0.00 -0.26 0.00 0.00 64.21 64.69 2vub n SER 43 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 2vub n ASP 44 N -0.03 0.92 0.00 4.04 9.92 -1.26 -4.88 116.55 125.26 2vub n ASP 44 Ca 0.04 -2.35 0.00 0.00 -0.53 0.00 0.00 54.79 51.94 2vub n ASP 44 Cb 0.18 -1.15 0.00 0.00 -0.64 0.00 0.00 41.12 39.51 2vub n ASP 44 CO 0.00 0.00 0.00 1.17 0.13 0.00 0.00 177.20 178.50 2vub n LYS 45 N 7.70 0.00 -3.66 -1.24 4.81 -1.26 -4.51 118.16 120.00 2vub n LYS 45 Ca 0.39 0.00 -0.34 0.00 -0.87 0.00 0.00 58.31 57.49 2vub n LYS 45 Cb 0.44 0.00 -0.05 0.00 0.02 0.00 0.00 35.03 35.44 2vub n LYS 45 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 2vub s VAL 46 N 0.00 5.18 0.08 3.15 1.01 -1.26 -4.96 120.40 123.59 2vub s VAL 46 Ca 0.00 0.29 0.00 0.00 0.00 0.00 0.00 61.98 62.27 2vub s VAL 46 Cb 0.00 -3.62 0.00 0.00 0.00 0.00 0.00 36.38 32.76 2vub s VAL 46 CO 0.00 0.28 0.00 -0.24 0.00 0.00 0.00 175.10 175.14 2vub n SER 47 N 0.85 -4.20 -0.18 3.32 2.88 -1.26 -4.94 113.62 110.09 2vub n SER 47 Ca -0.08 0.43 0.02 0.00 -1.33 0.00 0.00 58.87 57.90 2vub n SER 47 Cb 0.52 -2.02 0.03 0.00 -0.75 0.00 0.00 64.21 62.00 2vub n SER 47 CO 0.00 0.00 0.00 -2.11 -1.23 0.00 0.00 175.04 171.70 2vub n ARG 48 N 0.45 0.85 0.00 -1.46 1.85 -1.26 -4.29 116.66 112.80 2vub n ARG 48 Ca 0.00 -1.10 0.11 0.00 -1.00 0.00 0.00 57.85 55.86 2vub n ARG 48 Cb 0.00 -1.08 0.07 0.00 -1.05 0.00 0.00 32.46 30.39 2vub n ARG 48 CO 0.00 0.00 0.00 -0.85 -0.01 0.00 0.00 177.63 176.77 2vub n GLU 49 N 0.08 1.90 0.09 2.89 0.28 -1.26 -3.84 120.64 120.78 2vub n GLU 49 Ca 0.03 -1.60 0.07 0.00 -0.16 0.00 0.00 57.16 55.50 2vub n GLU 49 Cb 0.18 -1.43 -0.02 0.00 1.43 0.00 0.00 31.44 31.60 2vub n GLU 49 CO 0.00 0.00 0.00 1.25 -0.16 0.00 0.00 177.13 178.22 2vub h LEU 50 N 3.84 0.00 -6.61 -1.84 6.46 -1.91 -3.37 115.31 111.89 2vub h LEU 50 Ca 0.00 0.00 -0.60 0.00 -0.12 0.00 0.00 57.88 57.16 2vub h LEU 50 Cb 0.87 0.00 -0.41 0.00 -0.73 0.00 0.00 40.66 40.40 2vub h LEU 50 CO 0.00 0.24 -0.73 -1.22 -0.62 0.00 0.00 178.44 176.12 2vub n TYR 51 N -2.81 1.97 -1.67 1.25 4.01 -1.25 -4.28 117.16 114.38 2vub n TYR 51 Ca -0.03 -3.96 -0.37 0.00 -0.16 0.00 0.00 57.90 53.37 2vub n TYR 51 Cb 0.67 -0.37 0.06 0.00 -0.31 0.00 0.00 39.34 39.38 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 1.86 1.00 -4.04 -0.72 -0.02 -1.26 -4.53 135.00 127.29 2vub n PRO 52 Ca 0.25 0.39 -0.35 0.00 -2.02 0.00 0.00 63.50 61.77 2vub n PRO 52 Cb 0.41 -2.33 -0.12 0.00 -0.02 0.00 0.00 33.50 31.44 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 -1.46 4.25 0.27 -1.45 1.01 -1.26 -1.12 120.40 120.64 2vub s VAL 53 Ca 0.79 -0.21 0.08 0.00 0.00 0.00 0.00 61.98 62.64 2vub s VAL 53 Cb -0.40 -2.92 -0.05 0.00 0.00 0.00 0.00 36.38 33.00 2vub s VAL 53 CO 0.44 0.43 -0.11 0.68 0.00 0.00 0.00 175.10 176.53 2vub s VAL 54 N 0.87 1.95 -0.05 2.92 -7.23 0.42 -4.95 120.40 114.32 2vub s VAL 54 Ca 0.02 -2.22 0.06 0.00 -1.81 0.00 0.00 61.98 58.04 2vub s VAL 54 Cb -0.14 -2.36 -0.01 0.00 0.56 0.00 0.00 36.38 34.43 2vub s VAL 54 CO 0.02 -0.37 -0.24 -1.00 -0.31 0.00 0.00 175.10 173.19 2vub s HIS 55 N -2.83 2.43 -0.27 2.82 3.76 -1.26 -0.54 115.29 119.39 2vub s HIS 55 Ca 0.28 -0.59 -0.03 0.00 -0.15 0.00 0.00 55.06 54.58 2vub s HIS 55 Cb 0.01 -1.57 0.09 0.00 1.11 0.00 0.00 32.58 32.22 2vub s HIS 55 CO 0.12 -0.13 0.10 0.42 -0.85 0.00 0.00 174.74 174.40 2vub s ILE 56 N -0.34 0.34 0.00 0.60 1.09 -0.93 -5.02 121.20 116.94 2vub s ILE 56 Ca 0.02 -0.90 0.00 0.00 -1.10 0.00 0.00 60.65 58.67 2vub s ILE 56 Cb -0.12 -1.19 0.00 0.00 -1.06 0.00 0.00 42.46 40.09 2vub s ILE 56 CO 0.02 -0.60 0.00 0.61 -0.10 0.00 0.00 174.94 174.87 2vub n GLY 57 N 5.08 1.21 0.27 6.18 0.00 -1.26 -3.24 105.19 113.43 2vub n GLY 57 Ca -0.05 -0.71 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 6.53 1.36 -4.90 1.61 8.00 -1.26 -5.00 116.55 122.89 2vub n ASP 58 Ca 0.00 -1.18 -0.29 0.00 0.71 0.00 0.00 54.79 54.03 2vub n ASP 58 Cb 0.00 0.58 -0.03 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 -1.92 3.66 -0.10 -1.24 2.02 -1.20 -5.10 118.70 114.83 2vub s GLU 59 Ca 0.11 0.08 -0.02 0.00 0.02 0.00 0.00 54.97 55.16 2vub s GLU 59 Cb 0.12 -2.62 -0.03 0.00 0.10 0.00 0.00 34.13 31.69 2vub s GLU 59 CO 0.42 0.20 -0.00 -1.12 0.02 0.00 0.00 175.26 174.78 2vub s SER 60 N -3.06 5.17 0.05 -0.19 0.01 -1.26 -2.18 113.70 112.24 2vub s SER 60 Ca 0.45 0.10 0.04 0.00 1.31 0.00 0.00 55.95 57.85 2vub s SER 60 Cb -0.11 -1.52 -0.02 0.00 0.21 0.00 0.00 66.02 64.58 2vub s SER 60 CO 0.29 0.34 -0.12 0.26 0.41 0.00 0.00 173.24 174.43 2vub s TRP 61 N -0.67 0.99 -0.08 2.43 0.52 0.30 -1.69 118.94 120.73 2vub s TRP 61 Ca 0.11 -0.44 -0.02 0.00 0.02 0.00 0.00 56.10 55.77 2vub s TRP 61 Cb -0.12 -0.57 -0.03 0.00 -1.15 0.00 0.00 33.47 31.59 2vub s TRP 61 CO 0.02 0.00 0.02 1.03 0.02 0.00 0.00 176.95 178.04 2vub s ARG 62 N -1.50 3.02 -0.39 4.98 0.52 0.12 -0.44 118.95 125.27 2vub s ARG 62 Ca -0.04 -0.39 -0.23 0.00 -0.52 0.00 0.00 55.73 54.55 2vub s ARG 62 Cb -0.09 -2.83 0.01 0.00 0.52 0.00 0.00 34.95 32.56 2vub s ARG 62 CO 0.01 0.71 0.76 -1.64 0.02 0.00 0.00 175.30 175.16 2vub s MET 63 N -0.96 3.64 -1.42 3.54 -1.94 -0.28 -1.26 119.30 120.64 2vub s MET 63 Ca 0.14 0.16 -0.13 0.00 -1.71 0.00 0.00 55.69 54.15 2vub s MET 63 Cb -0.11 -3.85 0.07 0.00 2.01 0.00 0.00 34.83 32.95 2vub s MET 63 CO 0.03 -0.91 2.15 -1.33 -0.01 0.00 0.00 175.02 174.95 2vub n MET 64 N 6.45 3.06 -0.32 2.03 0.00 -0.04 -4.27 117.12 124.04 2vub n MET 64 Ca 0.02 -2.83 0.15 0.00 0.00 0.00 0.00 57.70 55.05 2vub n MET 64 Cb 0.48 -3.19 0.34 0.00 0.00 0.00 0.00 33.22 30.85 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 3.92 0.46 0.00 2.03 2.02 -1.83 0.67 112.91 120.18 2vub h THR 65 Ca 0.53 -0.15 0.00 0.00 0.77 0.00 0.00 66.41 67.56 2vub h THR 65 Cb 0.63 0.00 0.00 0.00 -1.74 0.00 0.00 68.15 67.04 2vub h THR 65 CO 1.82 0.08 0.00 0.35 0.37 0.00 0.00 175.52 178.14 2vub n THR 66 N -5.02 0.33 -0.99 3.16 -2.24 -1.26 -2.36 114.28 105.91 2vub n THR 66 Ca 0.24 0.08 0.07 0.00 -2.27 0.00 0.00 64.05 62.18 2vub n THR 66 Cb 0.71 -0.76 0.30 0.00 -2.10 0.00 0.00 70.33 68.48 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 -1.23 4.37 -4.67 3.42 8.00 0.23 -5.02 116.55 121.64 2vub n ASP 67 Ca 0.10 -3.03 -0.41 0.00 0.71 0.00 0.00 54.79 52.17 2vub n ASP 67 Cb 0.14 -0.59 0.01 0.00 -0.02 0.00 0.00 41.12 40.66 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 1.76 -3.62 -1.24 0.00 -0.99 -4.56 117.12 108.24 2vub n MET 68 Ca 0.24 0.63 -0.12 0.00 -0.00 0.00 0.00 57.70 58.44 2vub n MET 68 Cb 0.99 -2.27 -0.05 0.00 0.00 0.00 0.00 33.22 31.90 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 -1.21 -1.07 -0.16 -5.12 0.00 -0.43 -5.00 121.76 108.79 2vub s ALA 69 Ca 0.61 0.24 -0.22 0.00 0.00 0.00 0.00 51.96 52.59 2vub s ALA 69 Cb -0.53 0.51 -0.03 0.00 0.00 0.00 0.00 23.12 23.07 2vub s ALA 69 CO 0.58 -0.55 0.69 0.45 0.00 0.00 0.00 175.76 176.93 2vub s SER 70 N -2.33 6.83 -0.04 0.00 0.15 -1.26 -0.98 113.70 116.07 2vub s SER 70 Ca -0.02 1.01 0.05 0.00 0.70 0.00 0.00 55.95 57.69 2vub s SER 70 Cb 0.00 -2.39 -0.01 0.00 -1.71 0.00 0.00 66.02 61.92 2vub s SER 70 CO -0.06 -0.26 -0.19 -0.69 1.20 0.00 0.00 173.24 173.24 2vub s VAL 71 N 1.66 1.56 0.30 4.45 1.01 -0.50 -4.94 120.40 123.94 2vub s VAL 71 Ca 0.33 -0.81 -0.29 0.00 0.00 0.00 0.00 61.98 61.21 2vub s VAL 71 Cb -0.16 -1.33 -0.10 0.00 0.00 0.00 0.00 36.38 34.79 2vub s VAL 71 CO 0.13 0.45 1.38 -2.84 0.00 0.00 0.00 175.10 174.21 2vub s PRO 72 N -0.16 4.29 0.61 2.72 0.02 -1.26 -1.19 135.00 140.03 2vub s PRO 72 Ca 0.00 2.29 0.32 0.00 0.02 0.00 0.00 61.00 63.63 2vub s PRO 72 Cb -0.11 -3.08 1.94 0.00 0.02 0.00 0.00 34.50 33.27 2vub s PRO 72 CO 0.01 -0.32 2.28 -0.39 -0.33 0.00 0.00 177.00 178.25 2vub h VAL 73 N 3.24 0.43 0.00 3.83 -1.51 -1.53 -2.18 116.25 118.54 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 1.00 0.00 0.00 -2.13 0.00 0.00 31.29 31.38 2vub h VAL 73 CO 0.70 0.00 0.00 0.77 -1.23 0.00 0.00 177.57 177.81 2vub h SER 74 N 0.00 0.00 -0.04 4.19 4.64 -1.91 -2.72 113.55 117.72 2vub h SER 74 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2vub h SER 74 Cb 0.01 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.10 2vub h SER 74 CO -0.00 0.00 0.00 1.33 -0.87 0.00 0.00 176.83 177.29 2vub n VAL 75 N -2.56 0.02 -2.73 0.95 0.24 -0.82 -4.93 118.33 108.50 2vub n VAL 75 Ca 0.01 -0.51 -0.42 0.00 -2.04 0.00 0.00 64.34 61.38 2vub n VAL 75 Cb 0.24 1.40 -0.03 0.00 -1.47 0.00 0.00 33.84 33.98 2vub n VAL 75 CO 0.00 0.00 0.00 -0.63 -2.14 0.00 0.00 176.83 174.06 2vub s ILE 76 N -1.66 4.76 0.00 1.34 1.01 -1.03 -1.07 121.20 124.56 2vub s ILE 76 Ca 0.24 1.92 0.00 0.00 0.00 0.00 0.00 60.65 62.81 2vub s ILE 76 Cb 0.17 -4.26 0.00 0.00 0.01 0.00 0.00 42.46 38.37 2vub s ILE 76 CO 0.25 -0.07 0.00 0.61 0.00 0.00 0.00 174.94 175.73 2vub n GLY 77 N 3.31 1.14 3.79 6.18 0.00 0.13 -4.93 105.19 114.82 2vub n GLY 77 Ca 0.09 -1.55 -0.35 0.00 0.00 0.00 0.00 46.02 44.21 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 1.01 3.84 -0.12 1.61 -1.05 -1.26 -4.61 118.70 118.11 2vub s GLU 78 Ca 0.00 1.43 -0.29 0.00 -0.15 0.00 0.00 54.97 55.96 2vub s GLU 78 Cb 0.00 -2.19 -0.03 0.00 -0.44 0.00 0.00 34.13 31.47 2vub s GLU 78 CO 0.00 -0.41 1.30 -2.00 0.95 0.00 0.00 175.26 175.10 2vub s GLU 79 N -3.06 4.25 -0.23 -4.83 2.12 -1.26 -2.33 118.70 113.37 2vub s GLU 79 Ca 0.66 1.75 0.10 0.00 0.36 0.00 0.00 54.97 57.83 2vub s GLU 79 Cb -0.19 -3.73 -0.21 0.00 0.26 0.00 0.00 34.13 30.26 2vub s GLU 79 CO 0.23 -0.66 -0.08 0.28 -0.54 0.00 0.00 175.26 174.49 2vub n VAL 80 N 5.17 1.44 -3.84 3.70 0.31 0.99 -5.00 118.33 121.10 2vub n VAL 80 Ca 0.14 -0.71 -0.07 0.00 -0.01 0.00 0.00 64.34 63.68 2vub n VAL 80 Cb 0.45 -0.95 -0.01 0.00 -0.91 0.00 0.00 33.84 32.42 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 -1.08 -0.10 3.52 0.00 -1.19 -4.99 121.76 115.41 2vub s ALA 81 Ca -0.23 -0.44 0.01 0.00 0.00 0.00 0.00 51.96 51.30 2vub s ALA 81 Cb 0.08 0.79 0.02 0.00 0.00 0.00 0.00 23.12 24.00 2vub s ALA 81 CO 0.71 -1.02 -0.13 0.34 0.00 0.00 0.00 175.76 175.66 2vub s ASP 82 N -2.97 2.30 -0.31 0.00 2.15 -1.26 -0.63 116.67 115.94 2vub s ASP 82 Ca 0.13 -0.39 0.08 0.00 0.43 0.00 0.00 52.55 52.79 2vub s ASP 82 Cb -0.06 -1.01 0.51 0.00 -0.30 0.00 0.00 42.92 42.06 2vub s ASP 82 CO 0.08 -0.01 1.49 0.18 -0.17 0.00 0.00 175.17 176.74 2vub n LEU 83 N 4.28 4.40 0.01 -1.34 4.77 0.11 -4.73 117.00 124.51 2vub n LEU 83 Ca -0.19 -3.86 0.06 0.00 -0.03 0.00 0.00 56.01 51.99 2vub n LEU 83 Cb 0.51 -0.64 0.46 0.00 -2.33 0.00 0.00 43.42 41.42 2vub n LEU 83 CO 0.23 1.33 1.16 0.28 -1.33 0.00 0.00 177.39 179.05 2vub h SER 84 N 1.10 0.40 0.49 -1.43 0.02 -1.92 -0.92 113.55 111.30 2vub h SER 84 Ca 0.26 -0.01 0.00 0.00 -0.84 0.00 0.00 61.79 61.21 2vub h SER 84 Cb 1.67 -0.10 0.00 0.00 0.14 0.00 0.00 62.40 64.12 2vub h SER 84 CO 0.48 0.28 0.00 0.00 -1.14 0.00 0.00 176.83 176.45 2vub n HIS 85 N -4.48 0.60 -0.45 3.45 1.44 -1.26 -1.86 115.22 112.65 2vub n HIS 85 Ca 0.04 0.25 0.09 0.00 -2.01 0.00 0.00 57.72 56.09 2vub n HIS 85 Cb 0.12 -0.91 0.28 0.00 0.12 0.00 0.00 29.99 29.60 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 -2.06 3.11 -0.31 -1.40 5.12 -0.35 -4.69 116.66 116.09 2vub n ARG 86 Ca 0.01 -2.57 0.14 0.00 -1.93 0.00 0.00 57.85 53.51 2vub n ARG 86 Cb 0.16 -1.61 0.30 0.00 -1.16 0.00 0.00 32.46 30.15 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 0.13 -0.62 5.56 4.81 -1.41 -0.86 114.58 125.47 2vub h GLU 87 Ca 0.00 -0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 59.20 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 0.09 0.08 0.28 -0.97 -0.73 0.00 0.00 179.01 177.77 2vub h ASN 88 N 0.13 0.83 -0.39 1.04 -0.00 -1.85 -0.41 115.58 114.93 2vub h ASN 88 Ca 0.57 -0.14 -0.10 0.00 -0.00 0.00 0.00 56.30 56.62 2vub h ASN 88 Cb 1.18 -0.21 -0.01 0.00 -0.00 0.00 0.00 38.32 39.28 2vub h ASN 88 CO -0.73 0.74 -0.17 0.44 -0.00 0.00 0.00 177.43 177.71 2vub h ASP 89 N 0.86 0.81 -0.39 1.15 3.32 -1.55 -1.94 116.42 118.68 2vub h ASP 89 Ca 0.21 -0.40 -0.03 0.00 0.02 0.00 0.00 57.03 56.84 2vub h ASP 89 Cb 0.15 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.45 2vub h ASP 89 CO -0.02 1.03 0.13 0.40 -1.72 0.00 0.00 179.24 179.06 2vub h ILE 90 N 0.60 1.21 -0.63 0.35 2.04 -1.24 -1.14 117.51 118.70 2vub h ILE 90 Ca 0.09 -0.67 0.01 0.00 1.00 0.00 0.00 64.86 65.28 2vub h ILE 90 Cb 0.71 0.91 -0.03 0.00 -0.74 0.00 0.00 36.82 37.67 2vub h ILE 90 CO 0.05 0.24 0.42 0.50 0.00 0.00 0.00 178.15 179.36 2vub h LYS 91 N 0.49 0.82 -0.63 2.37 3.64 -1.04 -1.70 116.57 120.53 2vub h LYS 91 Ca 0.13 -0.05 -0.09 0.00 -1.27 0.00 0.00 60.65 59.37 2vub h LYS 91 Cb 0.24 -0.19 -0.02 0.00 -0.41 0.00 0.00 32.23 31.85 2vub h LYS 91 CO -0.01 0.54 0.04 -0.97 -2.27 0.00 0.00 179.45 176.78 2vub h ASN 92 N 0.85 1.05 -0.01 4.20 -0.73 -1.13 -0.56 115.58 119.25 2vub h ASN 92 Ca 0.23 -0.28 0.00 0.00 1.87 0.00 0.00 56.30 58.12 2vub h ASN 92 Cb -0.09 -0.28 -0.00 0.00 0.27 0.00 0.00 38.32 38.22 2vub h ASN 92 CO -0.06 1.08 0.00 0.00 -0.37 0.00 0.00 177.43 178.09 2vub h ALA 93 N 1.03 0.01 -0.37 1.57 0.00 -0.78 -0.49 119.26 120.22 2vub h ALA 93 Ca 0.18 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.06 2vub h ALA 93 Cb 0.52 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.29 2vub h ALA 93 CO 0.02 -0.49 0.11 0.82 0.00 0.00 0.00 179.25 179.72 2vub h ILE 94 N -0.00 1.22 -0.22 0.00 2.04 -1.19 -2.12 117.51 117.23 2vub h ILE 94 Ca 0.00 -0.71 -0.05 0.00 1.00 0.00 0.00 64.86 65.09 2vub h ILE 94 Cb 0.01 0.97 -0.01 0.00 -0.74 0.00 0.00 36.82 37.05 2vub h ILE 94 CO -0.00 0.25 -0.11 0.78 0.00 0.00 0.00 178.15 179.07 2vub h ASN 95 N 0.46 0.33 -0.31 1.72 2.35 -1.03 -2.59 115.58 116.51 2vub h ASN 95 Ca 0.12 -0.07 -0.08 0.00 -0.55 0.00 0.00 56.30 55.72 2vub h ASN 95 Cb 0.27 -0.09 -0.01 0.00 0.05 0.00 0.00 38.32 38.54 2vub h ASN 95 CO -0.00 0.47 -0.12 0.25 -1.65 0.00 0.00 177.43 176.38 2vub h LEU 96 N 0.33 0.63 -1.14 1.61 6.46 -0.86 0.10 115.31 122.45 2vub h LEU 96 Ca 0.07 -0.39 -0.03 0.00 -0.12 0.00 0.00 57.88 57.40 2vub h LEU 96 Cb 0.39 -0.17 -0.03 0.00 -0.73 0.00 0.00 40.66 40.12 2vub h LEU 96 CO 0.02 0.88 0.24 -0.03 -0.62 0.00 0.00 178.44 178.94 2vub h MET 97 N 0.38 0.85 0.02 1.25 4.05 -1.08 0.41 114.93 120.81 2vub h MET 97 Ca 0.07 -0.13 -0.25 0.00 -0.28 0.00 0.00 59.70 59.11 2vub h MET 97 Cb 0.63 -0.15 -0.03 0.00 -0.80 0.00 0.00 31.60 31.25 2vub h MET 97 CO 0.04 0.69 -1.38 1.19 0.23 0.00 0.00 176.91 177.68 2vub n PHE 98 N -4.33 1.03 0.45 1.39 3.72 -1.01 -4.69 117.46 114.03 2vub n PHE 98 Ca 0.05 0.41 0.06 0.00 -0.05 0.00 0.00 57.45 57.92 2vub n PHE 98 Cb 0.16 -1.11 -0.07 0.00 -0.94 0.00 0.00 39.48 37.52 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 -4.32 0.00 -1.39 1.38 5.03 0.30 -4.99 117.44 113.45 2vub n TRP 99 Ca -0.33 0.00 -0.25 0.00 3.03 0.00 0.00 57.50 59.95 2vub n TRP 99 Cb 0.73 -0.05 -0.19 0.00 -1.03 0.00 0.00 31.31 30.76 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 1.38 -0.46 0.25 6.99 0.00 0.13 -4.96 105.19 108.51 2vub n GLY 100 Ca 0.01 0.28 0.15 0.00 0.00 0.00 0.00 46.02 46.46 2vub n GLY 100 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71