#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 2.25 -0.95 0.03 7.27 -1.24 -2.47 117.38 122.26 2vub n GLN 2 Ca 0.00 0.80 0.00 0.00 0.07 0.00 0.00 57.00 57.87 2vub n GLN 2 Cb 0.00 -2.49 0.00 0.00 2.41 0.00 0.00 30.24 30.16 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 -3.57 3.69 3.72 0.20 -4.91 117.46 118.42 2vub n PHE 3 Ca 0.10 0.00 -0.34 0.00 -0.05 0.00 0.00 57.45 57.15 2vub n PHE 3 Cb 0.33 -0.63 -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 -0.58 3.76 -0.15 -1.08 3.01 -1.03 -0.15 119.74 123.52 2vub s LYS 4 Ca 0.00 0.18 -0.06 0.00 -1.01 0.00 0.00 55.97 55.08 2vub s LYS 4 Cb 0.00 -2.98 -0.04 0.00 -1.01 0.00 0.00 37.83 33.80 2vub s LYS 4 CO 0.00 0.55 0.04 0.08 0.51 0.00 0.00 175.35 176.53 2vub s VAL 5 N -1.42 4.62 0.25 3.17 1.01 -0.19 -1.03 120.40 126.81 2vub s VAL 5 Ca 0.34 -0.10 0.06 0.00 0.00 0.00 0.00 61.98 62.27 2vub s VAL 5 Cb -0.14 -3.04 -0.05 0.00 0.00 0.00 0.00 36.38 33.14 2vub s VAL 5 CO 0.18 0.51 -0.05 -0.31 0.00 0.00 0.00 175.10 175.43 2vub s TYR 6 N 0.01 1.77 0.37 5.22 2.02 -0.28 -0.64 117.35 125.83 2vub s TYR 6 Ca 0.05 -0.76 0.01 0.00 -0.37 0.00 0.00 57.07 55.99 2vub s TYR 6 Cb -0.12 -1.00 -0.03 0.00 -0.40 0.00 0.00 41.96 40.41 2vub s TYR 6 CO 0.01 0.17 0.57 0.95 -1.57 0.00 0.00 175.55 175.69 2vub s THR 7 N -3.16 4.90 -0.16 -0.71 -4.23 -1.04 -2.19 115.64 109.05 2vub s THR 7 Ca 0.28 -0.47 -0.07 0.00 -1.18 0.00 0.00 61.69 60.25 2vub s THR 7 Cb 0.04 -3.79 -0.04 0.00 1.34 0.00 0.00 72.50 70.05 2vub s THR 7 CO 0.10 -0.52 0.07 -0.47 -0.54 0.00 0.00 174.62 173.25 2vub s TYR 8 N -2.36 3.28 -2.17 3.99 5.04 -1.04 0.12 117.35 124.22 2vub s TYR 8 Ca 0.42 0.14 0.18 0.00 -2.44 0.00 0.00 57.07 55.37 2vub s TYR 8 Cb -0.10 -2.03 0.75 0.00 0.35 0.00 0.00 41.96 40.93 2vub s TYR 8 CO 0.36 0.26 1.53 1.63 -1.34 0.00 0.00 175.55 177.99 2vub n LYS 9 N 3.20 1.53 -3.59 4.97 5.02 -0.29 -4.85 118.16 124.16 2vub n LYS 9 Ca -0.17 -0.80 -0.24 0.00 -2.02 0.00 0.00 58.31 55.08 2vub n LYS 9 Cb 0.53 -1.34 0.02 0.00 -0.02 0.00 0.00 35.03 34.22 2vub n LYS 9 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 2vub s ARG 10 N -1.82 2.27 0.00 1.97 0.52 -1.26 -5.08 118.95 115.55 2vub s ARG 10 Ca 0.29 -1.89 0.00 0.00 -0.52 0.00 0.00 55.73 53.60 2vub s ARG 10 Cb 0.15 -2.29 0.00 0.00 0.52 0.00 0.00 34.95 33.33 2vub s ARG 10 CO 0.23 -0.71 0.23 0.39 0.02 0.00 0.00 175.30 175.46 2vub n GLU 11 N -1.94 0.00 0.00 3.54 4.71 -1.26 -4.96 120.64 120.73 2vub n GLU 11 Ca 0.05 0.09 0.00 0.00 -0.01 0.00 0.00 57.16 57.28 2vub n GLU 11 Cb 0.63 -0.73 0.00 0.00 -1.01 0.00 0.00 31.44 30.33 2vub n GLU 11 CO 0.00 0.00 0.00 -1.13 0.09 0.00 0.00 177.13 176.09 2vub n SER 12 N -0.32 0.00 0.00 1.62 3.41 -1.26 -4.90 113.62 112.17 2vub n SER 12 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 2vub n SER 12 Cb 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 2vub n SER 12 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 2vub n ARG 13 N 0.00 0.00 -4.31 4.33 5.12 -1.26 -4.69 116.66 115.84 2vub n ARG 13 Ca 0.00 0.00 -0.16 0.00 -1.93 0.00 0.00 57.85 55.76 2vub n ARG 13 Cb 0.00 0.00 -0.10 0.00 -1.16 0.00 0.00 32.46 31.20 2vub n ARG 13 CO 0.00 0.00 0.00 0.71 -1.93 0.00 0.00 177.63 176.41 2vub s TYR 14 N 0.00 1.51 -0.08 -1.55 2.02 -1.26 -5.05 117.35 112.94 2vub s TYR 14 Ca 0.00 -1.12 -0.05 0.00 -0.37 0.00 0.00 57.07 55.53 2vub s TYR 14 Cb 0.00 -0.89 -0.04 0.00 -0.40 0.00 0.00 41.96 40.63 2vub s TYR 14 CO 0.00 -0.27 -0.12 0.54 -1.57 0.00 0.00 175.55 174.13 2vub n ARG 15 N -0.44 0.19 -4.21 -0.62 1.74 -1.26 -4.70 116.66 107.35 2vub n ARG 15 Ca -0.02 0.08 -0.19 0.00 -0.77 0.00 0.00 57.85 56.95 2vub n ARG 15 Cb 0.66 -0.82 -0.12 0.00 -1.02 0.00 0.00 32.46 31.16 2vub n ARG 15 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 2vub s LEU 16 N -6.58 2.27 0.07 0.55 1.02 -1.26 -2.49 118.68 112.25 2vub s LEU 16 Ca -0.12 -0.61 -0.22 0.00 0.02 0.00 0.00 54.13 53.20 2vub s LEU 16 Cb 0.04 -0.59 0.05 0.00 0.02 0.00 0.00 46.19 45.72 2vub s LEU 16 CO 0.16 -0.04 0.53 0.72 0.02 0.00 0.00 176.35 177.73 2vub s PHE 17 N -1.20 -0.43 -0.16 0.29 -0.12 -0.93 -1.23 117.98 114.19 2vub s PHE 17 Ca -0.00 0.42 -0.05 0.00 -0.05 0.00 0.00 56.93 57.25 2vub s PHE 17 Cb -0.10 0.37 -0.03 0.00 -0.63 0.00 0.00 43.02 42.64 2vub s PHE 17 CO 0.02 -0.68 -0.00 0.08 -0.05 0.00 0.00 175.22 174.59 2vub s VAL 18 N -2.76 4.21 -0.15 -2.49 1.01 0.38 -1.12 120.40 119.48 2vub s VAL 18 Ca -0.04 -0.24 -0.29 0.00 0.00 0.00 0.00 61.98 61.41 2vub s VAL 18 Cb -0.00 -2.86 -0.01 0.00 0.00 0.00 0.00 36.38 33.50 2vub s VAL 18 CO -0.04 0.48 1.13 -0.62 0.00 0.00 0.00 175.10 176.05 2vub s ASP 19 N 0.36 7.08 0.00 3.32 -1.08 -0.20 -0.87 116.67 125.28 2vub s ASP 19 Ca -0.02 1.59 0.02 0.00 -0.52 0.00 0.00 52.55 53.63 2vub s ASP 19 Cb -0.14 -2.55 0.06 0.00 -1.46 0.00 0.00 42.92 38.83 2vub s ASP 19 CO 0.02 -0.63 0.95 1.33 0.52 0.00 0.00 175.17 177.36 2vub n VAL 20 N 5.01 0.78 -2.98 1.11 0.24 -0.44 0.61 118.33 122.66 2vub n VAL 20 Ca 0.12 -0.89 -0.33 0.00 -2.04 0.00 0.00 64.34 61.19 2vub n VAL 20 Cb 0.46 0.62 -0.06 0.00 -1.47 0.00 0.00 33.84 33.39 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 -0.83 4.17 0.55 7.34 0.74 -1.21 -4.91 119.66 125.52 2vub s GLN 21 Ca 0.05 0.92 -0.21 0.00 0.05 0.00 0.00 55.36 56.17 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 0.03 0.12 1.34 0.45 -0.55 0.00 0.00 175.29 176.69 2vub s SER 22 N -2.11 5.24 0.00 6.67 0.15 -1.26 -3.72 113.70 118.67 2vub s SER 22 Ca 0.56 2.73 0.25 0.00 0.70 0.00 0.00 55.95 60.19 2vub s SER 22 Cb -0.11 -2.63 1.33 0.00 -1.71 0.00 0.00 66.02 62.89 2vub s SER 22 CO 0.17 -1.59 1.85 0.47 1.20 0.00 0.00 173.24 175.34 2vub n ASP 23 N -1.10 0.00 -0.07 5.45 8.00 -1.26 -3.21 116.55 124.36 2vub n ASP 23 Ca 0.11 -0.23 0.09 0.00 0.71 0.00 0.00 54.79 55.46 2vub n ASP 23 Cb 0.45 -0.22 -0.09 0.00 -0.02 0.00 0.00 41.12 41.24 2vub n ASP 23 CO 0.00 0.00 0.00 2.30 -0.39 0.00 0.00 177.20 179.11 2vub n ILE 24 N -1.22 0.00 -3.52 0.53 -5.35 -1.26 -4.84 119.36 103.70 2vub n ILE 24 Ca 0.14 -0.10 -0.42 0.00 -0.27 0.00 0.00 62.75 62.09 2vub n ILE 24 Cb 0.18 1.04 -0.09 0.00 -1.74 0.00 0.00 39.64 39.02 2vub n ILE 24 CO 0.00 0.00 0.00 -0.63 -1.76 0.00 0.00 176.55 174.16 2vub s ILE 25 N -2.65 4.71 -0.25 7.28 -1.09 -1.20 -5.06 121.20 122.95 2vub s ILE 25 Ca 0.09 -1.13 -0.10 0.00 -2.23 0.00 0.00 60.65 57.28 2vub s ILE 25 Cb 0.14 -3.79 -0.04 0.00 -1.58 0.00 0.00 42.46 37.19 2vub s ILE 25 CO 0.71 -0.46 0.14 -1.81 -1.23 0.00 0.00 174.94 172.29 2vub s ASP 26 N 2.14 5.83 0.12 3.58 1.01 -1.26 -4.81 116.67 123.28 2vub s ASP 26 Ca 0.03 -0.00 -0.15 0.00 0.71 0.00 0.00 52.55 53.14 2vub s ASP 26 Cb -0.22 -2.06 -0.03 0.00 1.01 0.00 0.00 42.92 41.62 2vub s ASP 26 CO 0.05 0.01 1.56 0.74 0.21 0.00 0.00 175.17 177.75 2vub h THR 27 N 5.24 1.26 -0.16 -1.27 2.02 -1.98 -3.47 112.91 114.55 2vub h THR 27 Ca -0.37 -0.99 0.00 0.00 0.77 0.00 0.00 66.41 65.83 2vub h THR 27 Cb 1.18 1.16 0.00 0.00 -1.74 0.00 0.00 68.15 68.75 2vub h THR 27 CO 0.61 0.33 0.00 -0.81 0.37 0.00 0.00 175.52 176.02 2vub n PRO 28 N -4.48 2.07 0.01 6.66 -0.04 -1.26 -4.90 135.00 133.06 2vub n PRO 28 Ca -0.01 -1.91 0.12 0.00 -0.04 0.00 0.00 63.50 61.66 2vub n PRO 28 Cb 0.28 -1.42 0.51 0.00 -0.04 0.00 0.00 33.50 32.83 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 1.22 -1.34 3.26 0.55 0.00 -1.26 -4.76 105.19 102.85 2vub n GLY 29 Ca 0.14 -0.08 -0.15 0.00 0.00 0.00 0.00 46.02 45.93 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 -3.01 1.46 -0.06 1.61 0.52 -1.26 -0.95 118.95 117.26 2vub s ARG 30 Ca 0.11 -1.78 -0.07 0.00 -0.52 0.00 0.00 55.73 53.48 2vub s ARG 30 Cb 0.15 0.30 0.01 0.00 0.52 0.00 0.00 34.95 35.94 2vub s ARG 30 CO 0.44 -0.52 0.17 1.03 0.02 0.00 0.00 175.30 176.45 2vub s ARG 31 N -3.83 0.26 -0.10 3.54 1.81 0.12 -4.36 118.95 116.40 2vub s ARG 31 Ca 0.39 0.13 -0.30 0.00 -1.72 0.00 0.00 55.73 54.24 2vub s ARG 31 Cb 0.05 0.12 -0.02 0.00 -0.45 0.00 0.00 34.95 34.65 2vub s ARG 31 CO 0.18 -0.04 1.04 -1.64 -0.68 0.00 0.00 175.30 174.17 2vub s MET 32 N -0.17 4.40 0.11 3.54 -1.94 -1.26 -1.41 119.30 122.58 2vub s MET 32 Ca -0.03 1.44 0.05 0.00 -1.71 0.00 0.00 55.69 55.45 2vub s MET 32 Cb -0.02 -3.55 -0.04 0.00 2.01 0.00 0.00 34.83 33.23 2vub s MET 32 CO 0.01 -0.35 -0.12 0.14 -0.01 0.00 0.00 175.02 174.68 2vub s VAL 33 N 2.08 1.19 -0.20 -6.03 -7.23 -0.16 -1.33 120.40 108.73 2vub s VAL 33 Ca 0.50 -1.71 0.01 0.00 -1.81 0.00 0.00 61.98 58.97 2vub s VAL 33 Cb -0.19 -1.48 0.02 0.00 0.56 0.00 0.00 36.38 35.29 2vub s VAL 33 CO 0.18 -0.48 -0.17 -0.63 -0.31 0.00 0.00 175.10 173.69 2vub s ILE 34 N -2.30 2.20 0.51 -0.62 1.01 -0.05 -1.37 121.20 120.58 2vub s ILE 34 Ca 0.08 -1.00 -0.21 0.00 0.00 0.00 0.00 60.65 59.52 2vub s ILE 34 Cb -0.04 -1.99 -0.06 0.00 0.01 0.00 0.00 42.46 40.38 2vub s ILE 34 CO 0.02 0.44 1.15 -2.84 0.00 0.00 0.00 174.94 173.71 2vub s PRO 35 N 1.28 3.50 0.02 2.79 0.02 -1.26 -0.47 135.00 140.88 2vub s PRO 35 Ca 0.03 1.70 0.01 0.00 0.02 0.00 0.00 61.00 62.76 2vub s PRO 35 Cb -0.14 -2.17 -0.04 0.00 0.02 0.00 0.00 34.50 32.17 2vub s PRO 35 CO -0.11 -0.75 0.07 -0.51 -0.33 0.00 0.00 177.00 175.37 2vub s LEU 36 N -3.49 3.82 0.07 -5.54 1.43 -0.37 -0.91 118.68 113.70 2vub s LEU 36 Ca 0.69 0.08 0.04 0.00 -1.03 0.00 0.00 54.13 53.91 2vub s LEU 36 Cb -0.26 -2.32 -0.03 0.00 0.03 0.00 0.00 46.19 43.61 2vub s LEU 36 CO 0.31 0.24 -0.11 0.00 0.23 0.00 0.00 176.35 177.01 2vub s ALA 37 N -1.25 0.99 0.10 4.21 0.00 -0.44 -4.60 121.76 120.78 2vub s ALA 37 Ca 0.25 -0.99 -0.32 0.00 0.00 0.00 0.00 51.96 50.90 2vub s ALA 37 Cb -0.12 -0.02 -0.11 0.00 0.00 0.00 0.00 23.12 22.87 2vub s ALA 37 CO 0.16 0.06 1.83 0.45 0.00 0.00 0.00 175.76 178.26 2vub n SER 38 N 1.12 3.91 0.11 0.00 2.88 -1.26 -0.01 113.62 120.38 2vub n SER 38 Ca -0.20 0.99 0.17 0.00 -1.33 0.00 0.00 58.87 58.50 2vub n SER 38 Cb 0.55 -1.52 0.72 0.00 -0.75 0.00 0.00 64.21 63.22 2vub n SER 38 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2vub h ALA 39 N 8.46 2.19 0.00 -1.46 0.00 -1.62 -0.54 119.26 126.30 2vub h ALA 39 Ca -0.47 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.43 2vub h ALA 39 Cb 1.23 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 19.04 2vub h ALA 39 CO 0.94 -0.43 -0.03 0.00 0.00 0.00 0.00 179.25 179.73 2vub h ARG 40 N 0.00 0.00 0.00 0.00 -0.00 -1.89 -2.44 114.38 110.05 2vub h ARG 40 Ca 0.15 0.00 0.00 0.00 -0.50 0.00 0.00 59.98 59.63 2vub h ARG 40 Cb 0.67 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.64 2vub h ARG 40 CO -0.00 0.03 0.00 -0.07 0.00 0.00 0.00 179.97 179.93 2vub h LEU 41 N 0.00 0.00 -8.79 3.04 4.07 -1.46 -3.43 115.31 108.74 2vub h LEU 41 Ca -0.00 0.00 -0.69 0.00 0.08 0.00 0.00 57.88 57.27 2vub h LEU 41 Cb 0.16 0.00 -0.26 0.00 1.08 0.00 0.00 40.66 41.65 2vub h LEU 41 CO 0.00 0.00 -0.84 -0.76 -1.08 0.00 0.00 178.44 175.76 2vub s LEU 42 N -5.26 2.35 0.89 1.67 1.02 -0.92 -5.11 118.68 113.32 2vub s LEU 42 Ca 0.06 -0.44 -0.13 0.00 0.02 0.00 0.00 54.13 53.64 2vub s LEU 42 Cb 0.09 -1.41 0.13 0.00 0.02 0.00 0.00 46.19 45.02 2vub s LEU 42 CO 0.54 0.29 1.20 -0.94 0.02 0.00 0.00 176.35 177.47 2vub s SER 43 N -1.00 3.80 0.54 2.29 1.04 -1.26 -4.95 113.70 114.15 2vub s SER 43 Ca 0.12 0.70 0.32 0.00 0.48 0.00 0.00 55.95 57.57 2vub s SER 43 Cb -0.10 -1.09 1.42 0.00 0.10 0.00 0.00 66.02 66.35 2vub s SER 43 CO 0.02 -2.34 2.01 0.44 0.98 0.00 0.00 173.24 174.35 2vub h ASP 44 N -1.36 0.00 -0.61 7.02 3.32 -1.99 -3.05 116.42 119.75 2vub h ASP 44 Ca -0.47 0.00 -0.05 0.00 0.02 0.00 0.00 57.03 56.53 2vub h ASP 44 Cb 1.31 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.83 2vub h ASP 44 CO 0.57 0.06 0.20 0.11 -1.72 0.00 0.00 179.24 178.47 2vub h LYS 45 N 0.00 0.98 -6.37 3.56 1.79 -2.04 -3.43 116.57 111.06 2vub h LYS 45 Ca -0.00 -0.19 -0.54 0.00 -2.18 0.00 0.00 60.65 57.74 2vub h LYS 45 Cb 0.47 -0.15 0.02 0.00 -1.58 0.00 0.00 32.23 30.99 2vub h LYS 45 CO 0.01 0.84 1.22 0.28 -1.08 0.00 0.00 179.45 180.72 2vub n VAL 46 N -4.27 0.72 -1.64 0.50 0.31 -1.15 -4.83 118.33 107.97 2vub n VAL 46 Ca 0.05 -0.13 -0.65 0.00 -0.01 0.00 0.00 64.34 63.60 2vub n VAL 46 Cb 0.21 -2.28 -0.10 0.00 -0.91 0.00 0.00 33.84 30.77 2vub n VAL 46 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27 2vub n SER 47 N 7.29 1.27 0.00 4.52 2.88 -1.26 -4.84 113.62 123.47 2vub n SER 47 Ca 0.20 1.05 0.12 0.00 -1.33 0.00 0.00 58.87 58.91 2vub n SER 47 Cb 0.40 -0.92 0.56 0.00 -0.75 0.00 0.00 64.21 63.50 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 4.98 0.10 0.14 -1.46 1.74 -1.26 -1.52 116.66 119.39 2vub n ARG 48 Ca 0.36 0.07 -0.25 0.00 -0.77 0.00 0.00 57.85 57.26 2vub n ARG 48 Cb -0.03 -1.50 -0.16 0.00 -1.02 0.00 0.00 32.46 29.76 2vub n ARG 48 CO 0.00 0.00 0.00 1.49 -1.52 0.00 0.00 177.63 177.60 2vub h GLU 49 N 0.00 0.56 0.13 5.56 4.81 -1.98 -3.01 114.58 120.65 2vub h GLU 49 Ca 0.00 -0.92 -0.34 0.00 -0.13 0.00 0.00 59.36 57.97 2vub h GLU 49 Cb 0.37 0.34 -0.01 0.00 0.63 0.00 0.00 28.75 30.08 2vub h GLU 49 CO 0.00 1.44 -1.76 1.25 -0.73 0.00 0.00 179.01 179.21 2vub h LEU 50 N 0.16 0.42 -7.10 1.64 5.85 -1.89 -3.33 115.31 111.06 2vub h LEU 50 Ca -0.25 -0.72 -0.64 0.00 0.84 0.00 0.00 57.88 57.11 2vub h LEU 50 Cb 2.14 -0.14 -0.40 0.00 0.37 0.00 0.00 40.66 42.63 2vub h LEU 50 CO 0.27 1.62 -0.45 -1.22 -0.34 0.00 0.00 178.44 178.32 2vub n TYR 51 N -3.45 3.51 -1.68 1.25 4.01 -0.57 -4.50 117.16 115.73 2vub n TYR 51 Ca -0.24 -4.26 -0.37 0.00 -0.16 0.00 0.00 57.90 52.87 2vub n TYR 51 Cb 1.06 -0.75 0.06 0.00 -0.31 0.00 0.00 39.34 39.40 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 1.98 1.05 -3.97 -0.72 -0.02 -1.14 -4.34 135.00 127.84 2vub n PRO 52 Ca 0.21 0.41 -0.35 0.00 -2.02 0.00 0.00 63.50 61.75 2vub n PRO 52 Cb 0.36 -2.37 -0.11 0.00 -0.02 0.00 0.00 33.50 31.36 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 -1.44 4.40 0.25 -1.45 1.01 -1.26 -1.05 120.40 120.87 2vub s VAL 53 Ca 0.79 -0.16 0.09 0.00 0.00 0.00 0.00 61.98 62.70 2vub s VAL 53 Cb -0.40 -3.01 -0.05 0.00 0.00 0.00 0.00 36.38 32.92 2vub s VAL 53 CO 0.44 0.41 -0.15 0.68 0.00 0.00 0.00 175.10 176.48 2vub s VAL 54 N 0.94 2.01 -0.21 2.92 -7.23 0.56 -4.95 120.40 114.43 2vub s VAL 54 Ca 0.03 -2.26 -0.01 0.00 -1.81 0.00 0.00 61.98 57.92 2vub s VAL 54 Cb -0.14 -2.24 0.01 0.00 0.56 0.00 0.00 36.38 34.57 2vub s VAL 54 CO 0.02 -0.46 -0.11 -1.00 -0.31 0.00 0.00 175.10 173.25 2vub s HIS 55 N -2.80 2.91 -0.40 2.82 3.76 -1.26 -0.41 115.29 119.91 2vub s HIS 55 Ca 0.27 -1.34 -0.02 0.00 -0.15 0.00 0.00 55.06 53.81 2vub s HIS 55 Cb -0.01 -2.02 0.11 0.00 1.11 0.00 0.00 32.58 31.76 2vub s HIS 55 CO 0.11 -0.69 0.18 0.42 -0.85 0.00 0.00 174.74 173.91 2vub s ILE 56 N 1.37 3.17 0.00 0.60 1.01 -0.92 -4.97 121.20 121.47 2vub s ILE 56 Ca 0.04 -2.07 0.00 0.00 0.00 0.00 0.00 60.65 58.62 2vub s ILE 56 Cb -0.14 -3.18 0.00 0.00 0.01 0.00 0.00 42.46 39.15 2vub s ILE 56 CO -0.07 -0.67 0.00 0.61 0.00 0.00 0.00 174.94 174.81 2vub n GLY 57 N 4.56 1.15 0.23 6.18 0.00 -1.26 -3.27 105.19 112.77 2vub n GLY 57 Ca -0.02 -0.75 0.07 0.00 0.00 0.00 0.00 46.02 45.32 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 6.06 1.28 -4.87 1.61 9.92 -1.26 -4.99 116.55 124.30 2vub n ASP 58 Ca 0.00 -1.14 -0.33 0.00 -0.53 0.00 0.00 54.79 52.80 2vub n ASP 58 Cb 0.00 0.64 -0.06 0.00 -0.64 0.00 0.00 41.12 41.06 2vub n ASP 58 CO 0.00 0.00 0.00 -1.61 0.13 0.00 0.00 177.20 175.72 2vub s GLU 59 N -1.99 3.86 -0.13 -1.24 2.02 -1.20 -5.08 118.70 114.93 2vub s GLU 59 Ca 0.10 0.37 -0.09 0.00 0.02 0.00 0.00 54.97 55.37 2vub s GLU 59 Cb 0.12 -2.67 -0.04 0.00 0.10 0.00 0.00 34.13 31.64 2vub s GLU 59 CO 0.45 0.32 0.17 -1.12 0.02 0.00 0.00 175.26 175.10 2vub s SER 60 N -2.23 6.38 0.04 -0.19 0.01 -1.26 -2.15 113.70 114.30 2vub s SER 60 Ca 0.47 0.46 0.04 0.00 1.31 0.00 0.00 55.95 58.22 2vub s SER 60 Cb -0.12 -2.10 -0.02 0.00 0.21 0.00 0.00 66.02 63.99 2vub s SER 60 CO 0.20 0.33 -0.12 0.26 0.41 0.00 0.00 173.24 174.32 2vub s TRP 61 N -0.61 1.05 -0.11 2.43 0.52 0.45 -1.72 118.94 120.95 2vub s TRP 61 Ca 0.14 -0.39 -0.05 0.00 0.02 0.00 0.00 56.10 55.82 2vub s TRP 61 Cb -0.12 -0.61 -0.04 0.00 -1.15 0.00 0.00 33.47 31.55 2vub s TRP 61 CO 0.03 0.01 0.08 1.03 0.02 0.00 0.00 176.95 178.13 2vub s ARG 62 N -1.31 3.26 -0.37 4.98 1.81 0.99 -0.33 118.95 127.99 2vub s ARG 62 Ca -0.02 -0.25 -0.22 0.00 -1.72 0.00 0.00 55.73 53.52 2vub s ARG 62 Cb -0.08 -3.02 0.01 0.00 -0.45 0.00 0.00 34.95 31.40 2vub s ARG 62 CO 0.01 0.73 0.74 -1.64 -0.68 0.00 0.00 175.30 174.47 2vub s MET 63 N -0.93 3.71 -1.41 3.54 -1.94 -0.21 -1.32 119.30 120.73 2vub s MET 63 Ca 0.14 0.21 -0.13 0.00 -1.71 0.00 0.00 55.69 54.20 2vub s MET 63 Cb -0.12 -3.82 0.08 0.00 2.01 0.00 0.00 34.83 32.98 2vub s MET 63 CO 0.03 -0.83 2.13 -1.33 -0.01 0.00 0.00 175.02 175.01 2vub n MET 64 N 6.32 3.07 -0.31 2.03 0.00 -0.09 -4.26 117.12 123.89 2vub n MET 64 Ca 0.02 -2.87 0.14 0.00 0.00 0.00 0.00 57.70 54.99 2vub n MET 64 Cb 0.48 -3.18 0.32 0.00 0.00 0.00 0.00 33.22 30.84 2vub n MET 64 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 175.97 177.12 2vub h THR 65 N 3.92 0.51 0.00 2.03 2.02 -1.83 0.40 112.91 119.97 2vub h THR 65 Ca 0.52 -0.16 0.00 0.00 0.77 0.00 0.00 66.41 67.54 2vub h THR 65 Cb 0.64 0.01 0.00 0.00 -1.74 0.00 0.00 68.15 67.05 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 -4.99 0.17 -0.98 3.16 -2.24 -1.26 -2.31 114.28 105.82 2vub n THR 66 Ca 0.23 0.04 0.08 0.00 -2.27 0.00 0.00 64.05 62.14 2vub n THR 66 Cb 0.66 -0.69 0.28 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 -1.14 4.20 -4.66 3.42 8.00 0.13 -5.03 116.55 121.46 2vub n ASP 67 Ca 0.13 -3.01 -0.42 0.00 0.71 0.00 0.00 54.79 52.21 2vub n ASP 67 Cb 0.12 -0.57 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 -0.33 1.74 -3.64 -1.24 0.00 -0.98 -4.57 117.12 108.10 2vub n MET 68 Ca 0.22 0.62 -0.11 0.00 -0.00 0.00 0.00 57.70 58.43 2vub n MET 68 Cb 0.95 -2.22 -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 -1.19 -0.97 -0.17 -5.12 0.00 -0.47 -5.00 121.76 108.84 2vub s ALA 69 Ca 0.60 0.09 -0.22 0.00 0.00 0.00 0.00 51.96 52.44 2vub s ALA 69 Cb -0.55 0.57 -0.03 0.00 0.00 0.00 0.00 23.12 23.11 2vub s ALA 69 CO 0.59 -0.58 0.66 0.45 0.00 0.00 0.00 175.76 176.87 2vub s SER 70 N -2.52 6.77 -0.05 0.00 0.15 -1.26 -0.99 113.70 115.81 2vub s SER 70 Ca 0.00 0.93 0.05 0.00 0.70 0.00 0.00 55.95 57.63 2vub s SER 70 Cb 0.01 -2.37 -0.00 0.00 -1.71 0.00 0.00 66.02 61.95 2vub s SER 70 CO -0.09 -0.24 -0.19 -0.69 1.20 0.00 0.00 173.24 173.23 2vub s VAL 71 N 1.66 1.58 0.30 4.45 1.01 -0.50 -4.93 120.40 123.99 2vub s VAL 71 Ca 0.31 -0.80 -0.29 0.00 0.00 0.00 0.00 61.98 61.20 2vub s VAL 71 Cb -0.16 -1.36 -0.11 0.00 0.00 0.00 0.00 36.38 34.76 2vub s VAL 71 CO 0.12 0.45 1.45 -2.16 0.00 0.00 0.00 175.10 174.96 2vub s PRO 72 N 0.00 4.22 0.60 2.72 0.04 -1.26 -0.70 135.00 140.62 2vub s PRO 72 Ca -0.04 2.40 0.31 0.00 0.04 0.00 0.00 61.00 63.71 2vub s PRO 72 Cb -0.12 -3.05 1.88 0.00 0.04 0.00 0.00 34.50 33.24 2vub s PRO 72 CO 0.03 -0.44 2.25 -0.39 0.04 0.00 0.00 177.00 178.49 2vub h VAL 73 N 3.27 0.45 0.00 -0.36 -1.51 -1.34 -2.07 116.25 114.69 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 0.97 0.00 0.00 -2.13 0.00 0.00 31.29 31.36 2vub h VAL 73 CO 0.72 0.00 0.00 0.77 -1.23 0.00 0.00 177.57 177.83 2vub h SER 74 N 0.00 0.00 -0.06 4.19 4.64 -1.91 -2.76 113.55 117.66 2vub h SER 74 Ca 0.01 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.33 2vub h SER 74 Cb 0.07 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.16 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 0.06 -2.73 0.95 0.24 -0.78 -4.93 118.33 108.58 2vub n VAL 75 Ca 0.01 -0.53 -0.43 0.00 -2.04 0.00 0.00 64.34 61.36 2vub n VAL 75 Cb 0.24 1.36 -0.03 0.00 -1.47 0.00 0.00 33.84 33.95 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 -1.62 4.75 0.00 1.34 1.01 -1.04 -1.14 121.20 124.50 2vub s ILE 76 Ca 0.24 1.91 0.00 0.00 0.00 0.00 0.00 60.65 62.80 2vub s ILE 76 Cb 0.17 -4.26 0.00 0.00 0.01 0.00 0.00 42.46 38.38 2vub s ILE 76 CO 0.25 -0.11 0.00 0.61 0.00 0.00 0.00 174.94 175.69 2vub n GLY 77 N 3.37 1.07 3.79 6.18 0.00 0.12 -4.88 105.19 114.84 2vub n GLY 77 Ca 0.09 -1.53 -0.34 0.00 0.00 0.00 0.00 46.02 44.24 2vub n GLY 77 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2vub s GLU 78 N 0.67 3.78 -0.12 1.61 -1.05 -1.26 -4.58 118.70 117.75 2vub s GLU 78 Ca 0.00 1.42 -0.30 0.00 -0.15 0.00 0.00 54.97 55.94 2vub s GLU 78 Cb 0.00 -2.13 -0.02 0.00 -0.44 0.00 0.00 34.13 31.54 2vub s GLU 78 CO 0.00 -0.46 1.26 -2.00 0.95 0.00 0.00 175.26 175.00 2vub s GLU 79 N -3.16 4.27 -0.23 -4.83 2.12 -1.26 -2.48 118.70 113.13 2vub s GLU 79 Ca 0.67 1.69 0.09 0.00 0.36 0.00 0.00 54.97 57.78 2vub s GLU 79 Cb -0.18 -3.69 -0.21 0.00 0.26 0.00 0.00 34.13 30.31 2vub s GLU 79 CO 0.22 -0.61 -0.09 0.28 -0.54 0.00 0.00 175.26 174.52 2vub n VAL 80 N 5.08 1.45 -3.84 3.70 0.31 0.19 -5.00 118.33 120.22 2vub n VAL 80 Ca 0.13 -0.70 -0.08 0.00 -0.01 0.00 0.00 64.34 63.68 2vub n VAL 80 Cb 0.45 -1.00 -0.00 0.00 -0.91 0.00 0.00 33.84 32.38 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 -1.04 -0.10 3.52 0.00 -1.21 -5.00 121.76 115.41 2vub s ALA 81 Ca -0.24 -0.47 0.02 0.00 0.00 0.00 0.00 51.96 51.27 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 0.70 -1.02 -0.13 0.34 0.00 0.00 0.00 175.76 175.65 2vub s ASP 82 N -2.97 2.24 -0.31 0.00 -1.08 -1.26 -1.02 116.67 112.26 2vub s ASP 82 Ca 0.13 -0.38 0.08 0.00 -0.52 0.00 0.00 52.55 51.86 2vub s ASP 82 Cb -0.06 -0.99 0.51 0.00 -1.46 0.00 0.00 42.92 40.92 2vub s ASP 82 CO 0.09 -0.00 1.48 0.18 0.52 0.00 0.00 175.17 177.43 2vub n LEU 83 N 4.22 4.28 -0.03 -1.34 4.77 0.79 -4.72 117.00 124.98 2vub n LEU 83 Ca -0.19 -3.85 0.07 0.00 -0.03 0.00 0.00 56.01 52.01 2vub n LEU 83 Cb 0.51 -0.64 0.45 0.00 -2.33 0.00 0.00 43.42 41.41 2vub n LEU 83 CO 0.23 1.32 1.17 0.28 -1.33 0.00 0.00 177.39 179.06 2vub h SER 84 N 1.07 0.44 0.45 -1.43 0.02 -1.92 -0.86 113.55 111.32 2vub h SER 84 Ca 0.25 -0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.19 2vub h SER 84 Cb 1.66 -0.10 0.00 0.00 0.14 0.00 0.00 62.40 64.10 2vub h SER 84 CO 0.44 0.30 0.00 0.00 -1.14 0.00 0.00 176.83 176.43 2vub n HIS 85 N -4.48 0.37 -0.50 3.45 1.44 -1.26 -1.92 115.22 112.32 2vub n HIS 85 Ca 0.06 0.16 0.08 0.00 -2.01 0.00 0.00 57.72 56.00 2vub n HIS 85 Cb 0.17 -0.75 0.26 0.00 0.12 0.00 0.00 29.99 29.79 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 -1.85 3.14 -0.31 -1.40 5.12 -0.33 -4.71 116.66 116.33 2vub n ARG 86 Ca 0.02 -2.54 0.14 0.00 -1.93 0.00 0.00 57.85 53.54 2vub n ARG 86 Cb 0.15 -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 2.86 0.15 -0.63 5.56 4.81 -1.43 -0.90 114.58 125.00 2vub h GLU 87 Ca 0.00 -0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 59.19 2vub h GLU 87 Cb 1.12 -0.03 -0.03 0.00 0.63 0.00 0.00 28.75 30.44 2vub h GLU 87 CO 0.12 0.10 0.26 -0.97 -0.73 0.00 0.00 179.01 177.79 2vub h ASN 88 N 0.16 0.86 -0.36 1.04 -0.00 -1.85 -0.48 115.58 114.94 2vub h ASN 88 Ca 0.57 -0.16 -0.11 0.00 -0.00 0.00 0.00 56.30 56.60 2vub h ASN 88 Cb 1.19 -0.22 -0.01 0.00 -0.00 0.00 0.00 38.32 39.27 2vub h ASN 88 CO -0.71 0.79 -0.22 0.44 -0.00 0.00 0.00 177.43 177.73 2vub h ASP 89 N 0.88 0.82 -0.40 1.15 3.32 -1.56 -2.08 116.42 118.55 2vub h ASP 89 Ca 0.21 -0.42 -0.03 0.00 0.02 0.00 0.00 57.03 56.81 2vub h ASP 89 Cb 0.19 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.49 2vub h ASP 89 CO -0.02 1.06 0.14 0.40 -1.72 0.00 0.00 179.24 179.10 2vub h ILE 90 N 0.58 1.21 -0.56 0.35 2.04 -1.24 -1.41 117.51 118.48 2vub h ILE 90 Ca 0.08 -0.67 0.01 0.00 1.00 0.00 0.00 64.86 65.28 2vub h ILE 90 Cb 0.77 0.89 -0.03 0.00 -0.74 0.00 0.00 36.82 37.71 2vub h ILE 90 CO 0.06 0.24 0.36 0.11 0.00 0.00 0.00 178.15 178.92 2vub h LYS 91 N 0.51 0.71 -0.71 2.37 1.57 -1.07 -1.87 116.57 118.08 2vub h LYS 91 Ca 0.13 -0.04 -0.07 0.00 -1.87 0.00 0.00 60.65 58.80 2vub h LYS 91 Cb 0.23 -0.16 -0.03 0.00 0.08 0.00 0.00 32.23 32.35 2vub h LYS 91 CO -0.01 0.47 0.17 -0.91 -0.57 0.00 0.00 179.45 178.60 2vub h ASN 92 N 0.73 1.08 -0.13 0.86 -0.26 -1.15 -0.38 115.58 116.33 2vub h ASN 92 Ca 0.21 -0.23 -0.00 0.00 -0.56 0.00 0.00 56.30 55.72 2vub h ASN 92 Cb -0.05 -0.29 -0.01 0.00 -1.06 0.00 0.00 38.32 36.92 2vub h ASN 92 CO -0.06 1.04 0.07 0.00 -1.06 0.00 0.00 177.43 177.42 2vub h ALA 93 N 1.09 0.17 -0.39 -0.83 0.00 -0.87 -0.54 119.26 117.90 2vub h ALA 93 Ca 0.22 -0.05 -0.05 0.00 0.00 0.00 0.00 54.91 55.04 2vub h ALA 93 Cb 0.38 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 2vub h ALA 93 CO 0.00 -0.31 0.06 0.82 0.00 0.00 0.00 179.25 179.83 2vub h ILE 94 N 0.12 1.24 -0.24 0.00 2.04 -1.20 -2.18 117.51 117.29 2vub h ILE 94 Ca 0.05 -0.87 -0.06 0.00 1.00 0.00 0.00 64.86 64.97 2vub h ILE 94 Cb 0.06 1.06 -0.01 0.00 -0.74 0.00 0.00 36.82 37.18 2vub h ILE 94 CO -0.01 0.30 -0.12 0.78 0.00 0.00 0.00 178.15 179.10 2vub h ASN 95 N 0.49 0.38 -0.30 1.72 2.35 -1.00 -2.63 115.58 116.60 2vub h ASN 95 Ca 0.12 -0.09 -0.07 0.00 -0.55 0.00 0.00 56.30 55.70 2vub h ASN 95 Cb 0.37 -0.10 -0.01 0.00 0.05 0.00 0.00 38.32 38.63 2vub h ASN 95 CO 0.01 0.54 -0.10 0.25 -1.65 0.00 0.00 177.43 176.47 2vub h LEU 96 N 0.38 0.61 -1.11 1.61 5.85 -0.91 0.66 115.31 122.40 2vub h LEU 96 Ca 0.07 -0.38 -0.02 0.00 0.84 0.00 0.00 57.88 58.39 2vub h LEU 96 Cb 0.44 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 41.27 2vub h LEU 96 CO 0.02 0.86 0.31 -0.03 -0.34 0.00 0.00 178.44 179.26 2vub h MET 97 N 0.36 0.94 0.03 1.25 4.05 -1.12 -0.57 114.93 119.87 2vub h MET 97 Ca 0.07 -0.13 -0.26 0.00 -0.28 0.00 0.00 59.70 59.11 2vub h MET 97 Cb 0.60 -0.18 -0.03 0.00 -0.80 0.00 0.00 31.60 31.20 2vub h MET 97 CO 0.04 0.73 -1.41 0.74 0.23 0.00 0.00 176.91 177.24 2vub h PHE 98 N 0.94 0.13 -0.33 1.39 0.04 -1.46 -3.42 116.94 114.23 2vub h PHE 98 Ca 0.23 -0.09 0.00 0.00 2.80 0.00 0.00 57.97 60.91 2vub h PHE 98 Cb 0.10 -0.01 0.00 0.00 2.20 0.00 0.00 35.95 38.25 2vub h PHE 98 CO 0.01 1.55 0.00 0.91 -0.60 0.00 0.00 178.31 180.18 2vub n TRP 99 N -4.21 0.43 -0.93 -0.55 7.02 0.22 -4.97 117.44 114.45 2vub n TRP 99 Ca -0.32 -0.32 -0.04 0.00 -1.02 0.00 0.00 57.50 55.81 2vub n TRP 99 Cb 0.77 -0.01 -0.02 0.00 -2.42 0.00 0.00 31.31 29.63 2vub n TRP 99 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 177.69 176.08 2vub n GLY 100 N 0.93 0.35 0.52 6.99 0.00 -0.22 -4.96 105.19 108.79 2vub n GLY 100 Ca 0.14 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.30 2vub n GLY 100 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71