#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 2.20 -0.95 0.03 7.27 -1.25 -2.45 117.38 122.23 2vub n GLN 2 Ca 0.00 0.78 0.00 0.00 0.07 0.00 0.00 57.00 57.85 2vub n GLN 2 Cb 0.00 -2.46 0.00 0.00 2.41 0.00 0.00 30.24 30.19 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 1.78 0.00 -3.57 3.69 3.72 0.19 -4.92 117.46 118.35 2vub n PHE 3 Ca 0.10 0.00 -0.34 0.00 -0.05 0.00 0.00 57.45 57.16 2vub n PHE 3 Cb 0.33 -0.73 -0.05 0.00 -0.94 0.00 0.00 39.48 38.09 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 -0.68 3.75 -0.15 -1.08 3.01 -1.02 -0.50 119.74 123.07 2vub s LYS 4 Ca 0.00 0.16 -0.05 0.00 -1.01 0.00 0.00 55.97 55.07 2vub s LYS 4 Cb 0.00 -2.96 -0.03 0.00 -1.01 0.00 0.00 37.83 33.83 2vub s LYS 4 CO 0.00 0.53 0.02 0.54 0.51 0.00 0.00 175.35 176.95 2vub s VAL 5 N -1.46 4.42 0.22 3.17 0.11 -0.30 -1.01 120.40 125.55 2vub s VAL 5 Ca 0.35 -0.18 0.06 0.00 -2.93 0.00 0.00 61.98 59.28 2vub s VAL 5 Cb -0.14 -2.94 -0.05 0.00 -1.53 0.00 0.00 36.38 31.73 2vub s VAL 5 CO 0.19 0.51 -0.10 -0.31 -3.33 0.00 0.00 175.10 172.07 2vub s TYR 6 N 0.00 1.68 0.48 1.54 2.02 -0.03 -0.74 117.35 122.30 2vub s TYR 6 Ca 0.04 -0.68 -0.06 0.00 -0.37 0.00 0.00 57.07 55.99 2vub s TYR 6 Cb -0.13 -0.86 -0.04 0.00 -0.40 0.00 0.00 41.96 40.53 2vub s TYR 6 CO 0.02 0.24 0.79 0.95 -1.57 0.00 0.00 175.55 175.98 2vub s THR 7 N -3.10 4.88 -0.16 -0.71 -4.23 -0.93 -1.60 115.64 109.81 2vub s THR 7 Ca 0.24 0.30 -0.08 0.00 -1.18 0.00 0.00 61.69 60.97 2vub s THR 7 Cb 0.02 -3.85 -0.04 0.00 1.34 0.00 0.00 72.50 69.97 2vub s THR 7 CO 0.07 -0.81 0.10 -0.47 -0.54 0.00 0.00 174.62 172.97 2vub s TYR 8 N -2.71 3.40 -1.47 3.99 5.04 -1.19 -0.53 117.35 123.89 2vub s TYR 8 Ca 0.48 0.31 0.13 0.00 -2.44 0.00 0.00 57.07 55.56 2vub s TYR 8 Cb -0.10 -2.03 0.49 0.00 0.35 0.00 0.00 41.96 40.67 2vub s TYR 8 CO 0.43 0.42 1.37 1.63 -1.34 0.00 0.00 175.55 178.06 2vub n LYS 9 N 2.88 2.70 -4.75 4.97 5.02 0.70 -4.82 118.16 124.85 2vub n LYS 9 Ca -0.18 -1.94 -0.33 0.00 -2.02 0.00 0.00 58.31 53.84 2vub n LYS 9 Cb 0.53 -1.62 -0.08 0.00 -0.02 0.00 0.00 35.03 33.85 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 -1.63 2.19 -0.35 1.97 0.52 -1.26 -5.02 118.95 115.38 2vub s ARG 10 Ca 0.35 -2.41 -0.29 0.00 -0.52 0.00 0.00 55.73 52.87 2vub s ARG 10 Cb 0.21 -1.47 0.02 0.00 0.52 0.00 0.00 34.95 34.23 2vub s ARG 10 CO 0.19 -0.38 1.12 -2.00 0.02 0.00 0.00 175.30 174.24 2vub s GLU 11 N -3.87 3.98 0.09 3.54 2.56 -1.26 -4.99 118.70 118.74 2vub s GLU 11 Ca 0.05 1.00 -0.14 0.00 0.00 0.00 0.00 54.97 55.88 2vub s GLU 11 Cb 0.01 -3.79 0.02 0.00 2.00 0.00 0.00 34.13 32.38 2vub s GLU 11 CO 0.03 -1.02 0.33 0.45 -0.56 0.00 0.00 175.26 174.49 2vub s SER 12 N 1.95 -0.13 0.23 -1.70 0.15 -1.26 -5.00 113.70 107.94 2vub s SER 12 Ca 0.47 -0.33 0.25 0.00 0.70 0.00 0.00 55.95 57.04 2vub s SER 12 Cb -0.12 0.41 0.91 0.00 -1.71 0.00 0.00 66.02 65.52 2vub s SER 12 CO 0.19 -0.75 1.74 0.54 1.20 0.00 0.00 173.24 176.16 2vub n ARG 13 N 0.07 0.21 -4.91 5.44 3.00 -1.26 -4.71 116.66 114.50 2vub n ARG 13 Ca -0.17 0.33 -0.32 0.00 -0.01 0.00 0.00 57.85 57.69 2vub n ARG 13 Cb 0.62 -1.83 -0.14 0.00 0.00 0.00 0.00 32.46 31.11 2vub n ARG 13 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.63 178.34 2vub s TYR 14 N -3.22 2.59 -0.41 -1.55 2.02 -1.26 -5.03 117.35 110.48 2vub s TYR 14 Ca 0.07 -0.24 0.18 0.00 -0.37 0.00 0.00 57.07 56.71 2vub s TYR 14 Cb 0.11 -1.56 -0.24 0.00 -0.40 0.00 0.00 41.96 39.87 2vub s TYR 14 CO 0.47 0.16 0.57 2.89 -1.57 0.00 0.00 175.55 178.07 2vub n ARG 15 N 2.12 0.84 -4.07 -0.62 1.85 -1.26 -4.81 116.66 110.71 2vub n ARG 15 Ca -0.17 -0.09 -0.13 0.00 -1.00 0.00 0.00 57.85 56.46 2vub n ARG 15 Cb 0.52 -1.39 -0.12 0.00 -1.05 0.00 0.00 32.46 30.42 2vub n ARG 15 CO 0.00 0.00 0.00 -0.51 -0.01 0.00 0.00 177.63 177.11 2vub s LEU 16 N -3.58 2.21 0.03 2.89 1.02 -1.26 -3.17 118.68 116.82 2vub s LEU 16 Ca -0.00 -0.46 -0.15 0.00 0.02 0.00 0.00 54.13 53.54 2vub s LEU 16 Cb 0.12 -0.17 0.02 0.00 0.02 0.00 0.00 46.19 46.19 2vub s LEU 16 CO 0.74 -0.16 0.33 0.72 0.02 0.00 0.00 176.35 178.00 2vub s PHE 17 N -1.15 -0.15 -0.18 0.29 -0.12 -0.62 -1.30 117.98 114.75 2vub s PHE 17 Ca -0.08 0.09 -0.06 0.00 -0.05 0.00 0.00 56.93 56.84 2vub s PHE 17 Cb -0.08 0.12 -0.03 0.00 -0.63 0.00 0.00 43.02 42.39 2vub s PHE 17 CO 0.00 -0.49 0.02 0.54 -0.05 0.00 0.00 175.22 175.24 2vub s VAL 18 N -2.22 4.27 -0.14 -2.49 0.11 0.26 -0.85 120.40 119.34 2vub s VAL 18 Ca -0.07 -0.22 -0.29 0.00 -2.93 0.00 0.00 61.98 58.47 2vub s VAL 18 Cb -0.02 -2.91 -0.02 0.00 -1.53 0.00 0.00 36.38 31.90 2vub s VAL 18 CO -0.01 0.45 1.21 -0.62 -3.33 0.00 0.00 175.10 172.80 2vub s ASP 19 N 0.60 7.00 0.00 3.54 -1.08 -0.18 -0.97 116.67 125.58 2vub s ASP 19 Ca 0.00 1.68 0.04 0.00 -0.52 0.00 0.00 52.55 53.75 2vub s ASP 19 Cb -0.14 -2.54 0.08 0.00 -1.46 0.00 0.00 42.92 38.86 2vub s ASP 19 CO 0.02 -0.70 0.98 1.33 0.52 0.00 0.00 175.17 177.32 2vub n VAL 20 N 5.16 0.77 -3.03 1.11 0.24 -0.43 0.53 118.33 122.67 2vub n VAL 20 Ca 0.13 -0.89 -0.33 0.00 -2.04 0.00 0.00 64.34 61.21 2vub n VAL 20 Cb 0.45 0.63 -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 -0.84 4.12 0.52 7.34 0.74 -1.21 -4.90 119.66 125.43 2vub s GLN 21 Ca 0.07 0.85 -0.22 0.00 0.05 0.00 0.00 55.36 56.10 2vub s GLN 21 Cb 0.04 -2.43 -0.06 0.00 1.10 0.00 0.00 33.01 31.66 2vub s GLN 21 CO 0.05 0.14 1.37 0.45 -0.55 0.00 0.00 175.29 176.75 2vub s SER 22 N -2.14 5.41 0.02 6.67 0.15 -1.26 -3.88 113.70 118.66 2vub s SER 22 Ca 0.55 2.78 0.25 0.00 0.70 0.00 0.00 55.95 60.23 2vub s SER 22 Cb -0.11 -2.64 1.05 0.00 -1.71 0.00 0.00 66.02 62.61 2vub s SER 22 CO 0.17 -1.47 1.80 0.47 1.20 0.00 0.00 173.24 175.40 2vub n ASP 23 N -0.84 0.06 0.01 5.45 8.00 -1.26 -3.06 116.55 124.91 2vub n ASP 23 Ca 0.09 0.51 0.11 0.00 0.71 0.00 0.00 54.79 56.21 2vub n ASP 23 Cb 0.44 -0.52 0.05 0.00 -0.02 0.00 0.00 41.12 41.07 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 -1.56 0.08 -3.52 0.53 -5.35 -1.26 -4.78 119.36 103.50 2vub n ILE 24 Ca 0.06 -0.12 -0.42 0.00 -0.27 0.00 0.00 62.75 62.00 2vub n ILE 24 Cb 0.30 0.41 -0.10 0.00 -1.74 0.00 0.00 39.64 38.51 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 -3.10 4.75 -0.25 7.28 -1.09 -1.17 -5.06 121.20 122.56 2vub s ILE 25 Ca 0.07 -1.07 -0.10 0.00 -2.23 0.00 0.00 60.65 57.32 2vub s ILE 25 Cb 0.16 -3.79 -0.04 0.00 -1.58 0.00 0.00 42.46 37.21 2vub s ILE 25 CO 0.79 -0.44 0.14 -1.81 -1.23 0.00 0.00 174.94 172.40 2vub s ASP 26 N 2.06 5.81 0.11 3.58 1.01 -1.26 -4.76 116.67 123.22 2vub s ASP 26 Ca 0.03 -0.01 -0.16 0.00 0.71 0.00 0.00 52.55 53.12 2vub s ASP 26 Cb -0.22 -2.06 -0.04 0.00 1.01 0.00 0.00 42.92 41.62 2vub s ASP 26 CO 0.06 0.01 1.57 0.74 0.21 0.00 0.00 175.17 177.76 2vub h THR 27 N 5.25 1.25 -0.19 -1.27 2.02 -1.98 -3.47 112.91 114.52 2vub h THR 27 Ca -0.37 -0.91 0.00 0.00 0.77 0.00 0.00 66.41 65.91 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 0.60 0.30 0.00 -0.81 0.37 0.00 0.00 175.52 175.99 2vub n PRO 28 N -4.54 2.09 0.04 6.66 -0.04 -1.26 -4.90 135.00 133.04 2vub n PRO 28 Ca -0.02 -1.93 0.12 0.00 -0.04 0.00 0.00 63.50 61.63 2vub n PRO 28 Cb 0.25 -1.42 0.49 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 1.21 -1.42 3.24 0.55 0.00 -1.26 -4.80 105.19 102.70 2vub n GLY 29 Ca 0.14 -0.05 -0.13 0.00 0.00 0.00 0.00 46.02 45.98 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 -3.06 1.27 -0.03 1.61 0.52 -1.26 -1.35 118.95 116.65 2vub s ARG 30 Ca 0.11 -1.67 -0.02 0.00 -0.52 0.00 0.00 55.73 53.62 2vub s ARG 30 Cb 0.14 0.10 0.01 0.00 0.52 0.00 0.00 34.95 35.72 2vub s ARG 30 CO 0.48 -0.36 0.07 1.03 0.02 0.00 0.00 175.30 176.54 2vub s ARG 31 N -4.12 0.08 -0.10 3.54 1.81 -0.20 -4.37 118.95 115.60 2vub s ARG 31 Ca 0.38 0.10 -0.30 0.00 -1.72 0.00 0.00 55.73 54.20 2vub s ARG 31 Cb 0.07 0.04 -0.02 0.00 -0.45 0.00 0.00 34.95 34.59 2vub s ARG 31 CO 0.12 -0.01 1.08 -1.64 -0.68 0.00 0.00 175.30 174.17 2vub s MET 32 N 0.06 4.38 0.13 3.54 -1.94 -1.26 -1.49 119.30 122.71 2vub s MET 32 Ca -0.00 1.48 0.06 0.00 -1.71 0.00 0.00 55.69 55.52 2vub s MET 32 Cb -0.01 -3.56 -0.04 0.00 2.01 0.00 0.00 34.83 33.23 2vub s MET 32 CO -0.00 -0.40 -0.13 0.14 -0.01 0.00 0.00 175.02 174.62 2vub s VAL 33 N 2.23 1.29 -0.19 -6.03 -7.23 -0.07 -1.32 120.40 109.09 2vub s VAL 33 Ca 0.50 -1.78 0.01 0.00 -1.81 0.00 0.00 61.98 58.91 2vub s VAL 33 Cb -0.20 -1.58 0.03 0.00 0.56 0.00 0.00 36.38 35.19 2vub s VAL 33 CO 0.18 -0.48 -0.18 -0.63 -0.31 0.00 0.00 175.10 173.67 2vub s ILE 34 N -2.36 2.04 0.53 -0.62 1.01 -0.14 -1.26 121.20 120.39 2vub s ILE 34 Ca 0.10 -1.02 -0.20 0.00 0.00 0.00 0.00 60.65 59.53 2vub s ILE 34 Cb -0.04 -1.90 -0.06 0.00 0.01 0.00 0.00 42.46 40.48 2vub s ILE 34 CO 0.03 0.45 1.14 -2.16 0.00 0.00 0.00 174.94 174.40 2vub s PRO 35 N 1.28 3.44 -0.00 2.79 0.04 -1.26 -0.57 135.00 140.71 2vub s PRO 35 Ca 0.03 1.65 0.00 0.00 0.04 0.00 0.00 61.00 62.73 2vub s PRO 35 Cb -0.14 -2.09 -0.04 0.00 0.04 0.00 0.00 34.50 32.27 2vub s PRO 35 CO -0.12 -0.79 0.05 -0.51 0.04 0.00 0.00 177.00 175.68 2vub s LEU 36 N -3.63 3.76 0.08 -3.56 1.43 -0.42 -0.91 118.68 115.43 2vub s LEU 36 Ca 0.71 0.09 0.04 0.00 -1.03 0.00 0.00 54.13 53.94 2vub s LEU 36 Cb -0.25 -2.19 -0.03 0.00 0.03 0.00 0.00 46.19 43.75 2vub s LEU 36 CO 0.29 0.27 -0.12 0.00 0.23 0.00 0.00 176.35 177.02 2vub s ALA 37 N -1.16 1.09 0.18 4.21 0.00 -0.37 -4.59 121.76 121.12 2vub s ALA 37 Ca 0.22 -1.04 -0.32 0.00 0.00 0.00 0.00 51.96 50.82 2vub s ALA 37 Cb -0.12 -0.04 -0.12 0.00 0.00 0.00 0.00 23.12 22.84 2vub s ALA 37 CO 0.13 0.08 1.76 0.45 0.00 0.00 0.00 175.76 178.18 2vub n SER 38 N 1.06 3.99 0.15 0.00 2.88 -1.26 0.11 113.62 120.55 2vub n SER 38 Ca -0.20 1.04 0.17 0.00 -1.33 0.00 0.00 58.87 58.55 2vub n SER 38 Cb 0.55 -1.56 0.77 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 7.33 2.01 0.00 -1.46 0.00 -1.74 -1.61 119.26 123.79 2vub h ALA 39 Ca -0.44 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.45 2vub h ALA 39 Cb 1.21 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 19.02 2vub h ALA 39 CO 0.95 -0.38 -0.04 0.00 0.00 0.00 0.00 179.25 179.79 2vub h ARG 40 N 0.00 0.00 0.00 0.00 3.08 -1.89 -2.70 114.38 112.87 2vub h ARG 40 Ca 0.12 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.17 2vub h ARG 40 Cb 0.61 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.66 2vub h ARG 40 CO -0.00 0.04 0.00 1.28 -1.07 0.00 0.00 179.97 180.21 2vub n LEU 41 N -3.24 0.52 -4.22 3.04 4.32 -0.61 -4.74 117.00 112.07 2vub n LEU 41 Ca -0.01 0.58 -0.27 0.00 -0.02 0.00 0.00 56.01 56.28 2vub n LEU 41 Cb 0.21 -0.45 -0.16 0.00 -1.62 0.00 0.00 43.42 41.41 2vub n LEU 41 CO 0.26 -0.26 -0.53 -0.76 -1.22 0.00 0.00 177.39 174.87 2vub s LEU 42 N -4.04 2.04 0.82 2.23 1.02 -1.02 -5.11 118.68 114.62 2vub s LEU 42 Ca 0.09 -0.38 -0.12 0.00 0.02 0.00 0.00 54.13 53.74 2vub s LEU 42 Cb 0.12 -1.09 0.08 0.00 0.02 0.00 0.00 46.19 45.32 2vub s LEU 42 CO 0.49 0.26 1.11 -0.94 0.02 0.00 0.00 176.35 177.28 2vub s SER 43 N -0.47 4.34 0.15 2.29 1.04 -1.26 -4.93 113.70 114.86 2vub s SER 43 Ca 0.07 1.22 0.20 0.00 0.48 0.00 0.00 55.95 57.92 2vub s SER 43 Cb -0.08 -1.92 0.83 0.00 0.10 0.00 0.00 66.02 64.94 2vub s SER 43 CO -0.01 -2.05 1.60 0.47 0.98 0.00 0.00 173.24 174.23 2vub n ASP 44 N -3.48 0.39 0.07 7.02 9.92 -1.26 -2.46 116.55 126.76 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 -0.68 0.45 0.00 -0.64 0.00 0.00 41.12 40.81 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 -1.94 0.13 -2.76 -1.24 5.02 -1.26 -4.71 118.16 111.40 2vub n LYS 45 Ca 0.03 0.27 -0.42 0.00 -2.02 0.00 0.00 58.31 56.16 2vub n LYS 45 Cb 0.20 -1.70 -0.03 0.00 -0.02 0.00 0.00 35.03 33.47 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 -3.14 4.82 -0.26 -0.18 1.01 -1.03 -4.97 120.40 116.66 2vub s VAL 46 Ca 0.08 1.90 -0.42 0.00 0.00 0.00 0.00 61.98 63.54 2vub s VAL 46 Cb 0.11 -4.25 -0.18 0.00 0.00 0.00 0.00 36.38 32.06 2vub s VAL 46 CO 0.42 0.01 1.51 -0.24 0.00 0.00 0.00 175.10 176.81 2vub n SER 47 N 5.10 1.43 -0.00 3.32 2.88 -1.26 -4.87 113.62 120.22 2vub n SER 47 Ca 0.07 1.14 0.13 0.00 -1.33 0.00 0.00 58.87 58.88 2vub n SER 47 Cb 0.49 -1.02 0.48 0.00 -0.75 0.00 0.00 64.21 63.41 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 3.78 0.01 -0.03 -1.46 1.74 -1.26 -1.43 116.66 118.02 2vub n ARG 48 Ca 0.26 -0.00 -0.15 0.00 -0.77 0.00 0.00 57.85 57.19 2vub n ARG 48 Cb 0.06 -1.50 -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 0.01 0.16 0.05 5.56 4.39 -1.99 -3.22 114.58 119.54 2vub h GLU 49 Ca 0.00 -0.16 -0.26 0.00 0.34 0.00 0.00 59.36 59.28 2vub h GLU 49 Cb 0.50 0.04 -0.02 0.00 -0.10 0.00 0.00 28.75 29.17 2vub h GLU 49 CO 0.00 0.87 -1.30 1.25 -1.16 0.00 0.00 179.01 178.67 2vub h LEU 50 N -0.49 0.17 -6.76 1.33 5.85 -1.89 -3.34 115.31 110.17 2vub h LEU 50 Ca -0.02 -0.22 -0.61 0.00 0.84 0.00 0.00 57.88 57.87 2vub h LEU 50 Cb 0.93 -0.06 -0.42 0.00 0.37 0.00 0.00 40.66 41.49 2vub h LEU 50 CO 0.04 1.18 -0.61 -1.22 -0.34 0.00 0.00 178.44 177.49 2vub n TYR 51 N -3.35 3.06 -1.64 1.25 4.01 -0.51 -4.44 117.16 115.54 2vub n TYR 51 Ca -0.09 -4.20 -0.38 0.00 -0.16 0.00 0.00 57.90 53.08 2vub n TYR 51 Cb 1.00 -0.55 0.05 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 1.67 1.00 -4.00 -0.72 -0.02 -1.22 -4.48 135.00 127.23 2vub n PRO 52 Ca 0.23 0.39 -0.35 0.00 -2.02 0.00 0.00 63.50 61.75 2vub n PRO 52 Cb 0.38 -2.25 -0.12 0.00 -0.02 0.00 0.00 33.50 31.49 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 -1.47 4.35 0.27 -1.45 1.01 -1.26 -1.13 120.40 120.72 2vub s VAL 53 Ca 0.76 -0.18 0.09 0.00 0.00 0.00 0.00 61.98 62.66 2vub s VAL 53 Cb -0.42 -2.98 -0.05 0.00 0.00 0.00 0.00 36.38 32.93 2vub s VAL 53 CO 0.46 0.42 -0.14 0.68 0.00 0.00 0.00 175.10 176.52 2vub s VAL 54 N 0.89 2.06 -0.04 2.92 -7.23 0.54 -4.95 120.40 114.58 2vub s VAL 54 Ca 0.03 -2.26 0.06 0.00 -1.81 0.00 0.00 61.98 57.99 2vub s VAL 54 Cb -0.14 -2.32 -0.02 0.00 0.56 0.00 0.00 36.38 34.47 2vub s VAL 54 CO 0.02 -0.40 -0.23 -1.00 -0.31 0.00 0.00 175.10 173.19 2vub s HIS 55 N -2.76 2.47 -0.26 2.82 3.76 -1.26 -0.53 115.29 119.52 2vub s HIS 55 Ca 0.28 -0.48 -0.03 0.00 -0.15 0.00 0.00 55.06 54.68 2vub s HIS 55 Cb -0.01 -1.58 0.10 0.00 1.11 0.00 0.00 32.58 32.21 2vub s HIS 55 CO 0.12 -0.06 0.17 0.42 -0.85 0.00 0.00 174.74 174.54 2vub s ILE 56 N -0.44 -0.16 0.00 0.60 1.01 -0.91 -5.03 121.20 116.27 2vub s ILE 56 Ca 0.05 -0.55 0.00 0.00 0.00 0.00 0.00 60.65 60.14 2vub s ILE 56 Cb -0.12 -0.89 0.00 0.00 0.01 0.00 0.00 42.46 41.46 2vub s ILE 56 CO 0.01 -0.56 0.00 0.61 0.00 0.00 0.00 174.94 175.00 2vub n GLY 57 N 5.27 1.19 0.22 6.18 0.00 -1.26 -3.25 105.19 113.55 2vub n GLY 57 Ca -0.05 -0.73 0.07 0.00 0.00 0.00 0.00 46.02 45.31 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 6.34 1.24 -4.88 1.61 8.00 -1.26 -5.00 116.55 122.60 2vub n ASP 58 Ca 0.00 -1.12 -0.32 0.00 0.71 0.00 0.00 54.79 54.06 2vub n ASP 58 Cb 0.00 0.63 -0.05 0.00 -0.02 0.00 0.00 41.12 41.68 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 -1.90 3.78 -0.12 -1.24 2.02 -1.20 -5.10 118.70 114.95 2vub s GLU 59 Ca 0.10 0.23 -0.05 0.00 0.02 0.00 0.00 54.97 55.26 2vub s GLU 59 Cb 0.11 -2.69 -0.04 0.00 0.10 0.00 0.00 34.13 31.62 2vub s GLU 59 CO 0.42 0.35 0.09 -1.12 0.02 0.00 0.00 175.26 175.01 2vub s SER 60 N -2.34 5.94 0.05 -0.19 0.01 -1.26 -2.14 113.70 113.77 2vub s SER 60 Ca 0.46 0.32 0.04 0.00 1.31 0.00 0.00 55.95 58.08 2vub s SER 60 Cb -0.11 -1.86 -0.02 0.00 0.21 0.00 0.00 66.02 64.23 2vub s SER 60 CO 0.21 0.37 -0.11 0.26 0.41 0.00 0.00 173.24 174.39 2vub s TRP 61 N -0.83 0.95 -0.09 2.43 0.52 0.31 -2.23 118.94 119.99 2vub s TRP 61 Ca 0.13 -0.43 -0.03 0.00 0.02 0.00 0.00 56.10 55.80 2vub s TRP 61 Cb -0.12 -0.56 -0.03 0.00 -1.15 0.00 0.00 33.47 31.61 2vub s TRP 61 CO 0.03 -0.01 0.03 1.03 0.02 0.00 0.00 176.95 178.06 2vub s ARG 62 N -1.44 3.08 -0.37 4.98 0.52 0.12 -0.34 118.95 125.51 2vub s ARG 62 Ca -0.04 -0.35 -0.23 0.00 -0.52 0.00 0.00 55.73 54.59 2vub s ARG 62 Cb -0.09 -2.88 0.01 0.00 0.52 0.00 0.00 34.95 32.51 2vub s ARG 62 CO 0.01 0.72 0.77 -1.64 0.02 0.00 0.00 175.30 175.19 2vub s MET 63 N -0.91 3.73 -1.41 3.54 -1.94 -0.28 -1.24 119.30 120.79 2vub s MET 63 Ca 0.14 0.27 -0.13 0.00 -1.71 0.00 0.00 55.69 54.26 2vub s MET 63 Cb -0.11 -3.82 0.08 0.00 2.01 0.00 0.00 34.83 32.98 2vub s MET 63 CO 0.03 -0.86 2.12 -1.33 -0.01 0.00 0.00 175.02 174.97 2vub n MET 64 N 6.42 3.07 -0.31 2.03 0.00 -0.09 -4.29 117.12 123.95 2vub n MET 64 Ca 0.03 -2.87 0.13 0.00 0.00 0.00 0.00 57.70 54.99 2vub n MET 64 Cb 0.48 -3.20 0.30 0.00 0.00 0.00 0.00 33.22 30.81 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 3.97 0.51 0.00 2.03 2.02 -1.83 0.43 112.91 120.03 2vub h THR 65 Ca 0.52 -0.15 0.00 0.00 0.77 0.00 0.00 66.41 67.55 2vub h THR 65 Cb 0.64 0.03 0.00 0.00 -1.74 0.00 0.00 68.15 67.08 2vub h THR 65 CO 1.81 0.08 0.00 0.35 0.37 0.00 0.00 175.52 178.13 2vub n THR 66 N -5.01 0.19 -1.00 3.16 -2.24 -1.26 -2.32 114.28 105.80 2vub n THR 66 Ca 0.22 0.05 0.08 0.00 -2.27 0.00 0.00 64.05 62.13 2vub n THR 66 Cb 0.64 -0.72 0.28 0.00 -2.10 0.00 0.00 70.33 68.43 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 4.12 -4.68 3.42 9.92 0.14 -5.03 116.55 123.30 2vub n ASP 67 Ca 0.13 -3.03 -0.41 0.00 -0.53 0.00 0.00 54.79 50.94 2vub n ASP 67 Cb 0.12 -0.57 0.01 0.00 -0.64 0.00 0.00 41.12 40.04 2vub n ASP 67 CO 0.00 0.00 0.00 0.80 0.13 0.00 0.00 177.20 178.13 2vub n MET 68 N -0.37 1.78 -3.64 -1.24 1.56 -0.98 -4.56 117.12 109.66 2vub n MET 68 Ca 0.23 0.63 -0.11 0.00 -0.27 0.00 0.00 57.70 58.18 2vub n MET 68 Cb 0.95 -2.30 -0.05 0.00 2.15 0.00 0.00 33.22 33.97 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 -1.21 -0.96 -0.17 -5.12 0.00 -0.39 -5.00 121.76 108.91 2vub s ALA 69 Ca 0.62 0.08 -0.22 0.00 0.00 0.00 0.00 51.96 52.43 2vub s ALA 69 Cb -0.52 0.57 -0.02 0.00 0.00 0.00 0.00 23.12 23.14 2vub s ALA 69 CO 0.58 -0.58 0.68 0.45 0.00 0.00 0.00 175.76 176.89 2vub s SER 70 N -2.53 6.80 -0.04 0.00 0.15 -1.26 -0.89 113.70 115.93 2vub s SER 70 Ca 0.00 0.97 0.05 0.00 0.70 0.00 0.00 55.95 57.67 2vub s SER 70 Cb 0.01 -2.38 -0.01 0.00 -1.71 0.00 0.00 66.02 61.93 2vub s SER 70 CO -0.09 -0.27 -0.18 -0.69 1.20 0.00 0.00 173.24 173.21 2vub s VAL 71 N 1.75 1.49 0.29 4.45 1.01 -0.56 -4.93 120.40 123.90 2vub s VAL 71 Ca 0.32 -0.76 -0.29 0.00 0.00 0.00 0.00 61.98 61.25 2vub s VAL 71 Cb -0.16 -1.27 -0.10 0.00 0.00 0.00 0.00 36.38 34.84 2vub s VAL 71 CO 0.12 0.43 1.43 -2.16 0.00 0.00 0.00 175.10 174.91 2vub s PRO 72 N -0.06 4.25 0.59 2.72 0.04 -1.26 -1.03 135.00 140.26 2vub s PRO 72 Ca -0.02 2.34 0.30 0.00 0.04 0.00 0.00 61.00 63.66 2vub s PRO 72 Cb -0.11 -3.07 1.81 0.00 0.04 0.00 0.00 34.50 33.17 2vub s PRO 72 CO 0.02 -0.40 2.22 -0.39 0.04 0.00 0.00 177.00 178.50 2vub h VAL 73 N 3.32 0.49 0.00 -0.36 -1.51 -1.53 -2.06 116.25 114.61 2vub h VAL 73 Ca -0.47 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.00 2vub h VAL 73 Cb 1.22 0.96 0.00 0.00 -2.13 0.00 0.00 31.29 31.34 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 -2.72 113.55 117.73 2vub h SER 74 Ca 0.02 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.34 2vub h SER 74 Cb 0.12 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.21 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 -2.36 0.00 -2.71 0.95 3.14 -0.77 -4.93 118.33 111.64 2vub n VAL 75 Ca 0.02 -0.48 -0.43 0.00 -2.96 0.00 0.00 64.34 60.49 2vub n VAL 75 Cb 0.22 1.37 -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 -1.61 4.75 0.00 1.55 1.01 -1.03 -0.22 121.20 125.65 2vub s ILE 76 Ca 0.21 1.96 0.00 0.00 0.00 0.00 0.00 60.65 62.82 2vub s ILE 76 Cb 0.15 -4.28 0.00 0.00 0.01 0.00 0.00 42.46 38.35 2vub s ILE 76 CO 0.25 -0.09 0.00 0.61 0.00 0.00 0.00 174.94 175.72 2vub n GLY 77 N 3.29 1.12 3.79 6.18 0.00 0.31 -4.88 105.19 115.00 2vub n GLY 77 Ca 0.10 -1.54 -0.35 0.00 0.00 0.00 0.00 46.02 44.22 2vub n GLY 77 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2vub s GLU 78 N 0.90 3.93 -0.12 1.61 2.12 -1.26 -4.60 118.70 121.28 2vub s GLU 78 Ca 0.00 1.44 -0.29 0.00 0.36 0.00 0.00 54.97 56.48 2vub s GLU 78 Cb 0.00 -2.28 -0.03 0.00 0.26 0.00 0.00 34.13 32.09 2vub s GLU 78 CO 0.00 -0.34 1.30 -2.00 -0.54 0.00 0.00 175.26 173.69 2vub s GLU 79 N -2.93 4.25 -0.22 4.30 2.12 -1.26 -2.18 118.70 122.79 2vub s GLU 79 Ca 0.64 1.75 0.10 0.00 0.36 0.00 0.00 54.97 57.81 2vub s GLU 79 Cb -0.19 -3.73 -0.21 0.00 0.26 0.00 0.00 34.13 30.25 2vub s GLU 79 CO 0.24 -0.66 -0.04 0.28 -0.54 0.00 0.00 175.26 174.54 2vub n VAL 80 N 5.17 1.45 -3.84 3.70 0.31 0.08 -5.00 118.33 120.21 2vub n VAL 80 Ca 0.14 -0.72 -0.07 0.00 -0.01 0.00 0.00 64.34 63.67 2vub n VAL 80 Cb 0.45 -0.94 -0.00 0.00 -0.91 0.00 0.00 33.84 32.43 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 -1.07 -0.09 3.52 0.00 -1.19 -5.01 121.76 115.40 2vub s ALA 81 Ca -0.21 -0.45 0.02 0.00 0.00 0.00 0.00 51.96 51.31 2vub s ALA 81 Cb 0.07 0.78 0.02 0.00 0.00 0.00 0.00 23.12 23.99 2vub s ALA 81 CO 0.72 -1.02 -0.13 0.34 0.00 0.00 0.00 175.76 175.67 2vub s ASP 82 N -2.98 2.19 -0.29 0.00 -1.08 -1.26 -1.14 116.67 112.11 2vub s ASP 82 Ca 0.13 -0.37 0.09 0.00 -0.52 0.00 0.00 52.55 51.88 2vub s ASP 82 Cb -0.05 -0.97 0.50 0.00 -1.46 0.00 0.00 42.92 40.93 2vub s ASP 82 CO 0.08 0.01 1.45 0.18 0.52 0.00 0.00 175.17 177.41 2vub n LEU 83 N 4.15 4.05 -0.06 -1.34 4.77 0.34 -4.72 117.00 124.20 2vub n LEU 83 Ca -0.19 -3.79 0.08 0.00 -0.03 0.00 0.00 56.01 52.08 2vub n LEU 83 Cb 0.51 -0.63 0.45 0.00 -2.33 0.00 0.00 43.42 41.42 2vub n LEU 83 CO 0.23 1.27 1.18 0.28 -1.33 0.00 0.00 177.39 179.03 2vub h SER 84 N 1.01 0.45 0.46 -1.43 0.02 -1.92 -0.70 113.55 111.44 2vub h SER 84 Ca 0.21 -0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.16 2vub h SER 84 Cb 1.62 -0.10 0.00 0.00 0.14 0.00 0.00 62.40 64.07 2vub h SER 84 CO 0.37 0.30 0.00 0.00 -1.14 0.00 0.00 176.83 176.36 2vub n HIS 85 N -4.47 0.49 -0.49 3.45 1.44 -1.26 -1.86 115.22 112.51 2vub n HIS 85 Ca 0.07 0.21 0.09 0.00 -2.01 0.00 0.00 57.72 56.07 2vub n HIS 85 Cb 0.23 -0.83 0.27 0.00 0.12 0.00 0.00 29.99 29.78 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 -1.96 3.17 -0.30 -1.40 5.12 -0.27 -4.69 116.66 116.33 2vub n ARG 86 Ca 0.02 -2.58 0.14 0.00 -1.93 0.00 0.00 57.85 53.50 2vub n ARG 86 Cb 0.15 -1.63 0.30 0.00 -1.16 0.00 0.00 32.46 30.13 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 3.14 0.16 -0.60 5.56 4.81 -1.41 -1.03 114.58 125.20 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 1.14 -0.04 -0.03 0.00 0.63 0.00 0.00 28.75 30.46 2vub h GLU 87 CO 0.11 0.10 0.24 -0.97 -0.73 0.00 0.00 179.01 177.77 2vub h ASN 88 N 0.16 0.83 -0.36 1.04 -0.00 -1.85 -0.59 115.58 114.81 2vub h ASN 88 Ca 0.57 -0.17 -0.10 0.00 -0.00 0.00 0.00 56.30 56.60 2vub h ASN 88 Cb 1.19 -0.21 -0.01 0.00 -0.00 0.00 0.00 38.32 39.28 2vub h ASN 88 CO -0.71 0.77 -0.17 0.44 -0.00 0.00 0.00 177.43 177.76 2vub h ASP 89 N 0.83 0.77 -0.37 1.15 3.32 -1.58 -2.05 116.42 118.49 2vub h ASP 89 Ca 0.20 -0.40 -0.02 0.00 0.02 0.00 0.00 57.03 56.83 2vub h ASP 89 Cb 0.20 -0.21 -0.02 0.00 0.22 0.00 0.00 39.33 39.52 2vub h ASP 89 CO -0.02 1.00 0.16 0.40 -1.72 0.00 0.00 179.24 179.07 2vub h ILE 90 N 0.53 1.18 -0.62 0.35 2.04 -1.26 -1.36 117.51 118.37 2vub h ILE 90 Ca 0.08 -0.55 0.02 0.00 1.00 0.00 0.00 64.86 65.42 2vub h ILE 90 Cb 0.71 0.85 -0.04 0.00 -0.74 0.00 0.00 36.82 37.61 2vub h ILE 90 CO 0.05 0.20 0.39 0.11 0.00 0.00 0.00 178.15 178.89 2vub h LYS 91 N 0.46 0.74 -0.65 2.37 1.57 -1.08 -1.79 116.57 118.19 2vub h LYS 91 Ca 0.13 -0.04 -0.08 0.00 -1.87 0.00 0.00 60.65 58.78 2vub h LYS 91 Cb 0.16 -0.17 -0.03 0.00 0.08 0.00 0.00 32.23 32.28 2vub h LYS 91 CO -0.01 0.49 0.09 -0.91 -0.57 0.00 0.00 179.45 178.54 2vub h ASN 92 N 0.76 1.04 -0.12 0.86 4.21 -1.15 -0.60 115.58 120.58 2vub h ASN 92 Ca 0.24 -0.25 -0.00 0.00 1.21 0.00 0.00 56.30 57.50 2vub h ASN 92 Cb -0.01 -0.28 -0.01 0.00 -1.12 0.00 0.00 38.32 36.91 2vub h ASN 92 CO -0.09 1.04 0.07 0.00 -1.29 0.00 0.00 177.43 177.16 2vub h ALA 93 N 1.07 0.16 -0.32 -0.83 0.00 -0.84 -0.35 119.26 118.15 2vub h ALA 93 Ca 0.20 -0.05 -0.04 0.00 0.00 0.00 0.00 54.91 55.02 2vub h ALA 93 Cb 0.46 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 2vub h ALA 93 CO 0.02 -0.31 0.06 0.82 0.00 0.00 0.00 179.25 179.84 2vub h ILE 94 N 0.11 1.23 -0.20 0.00 2.04 -1.21 -2.14 117.51 117.35 2vub h ILE 94 Ca 0.04 -0.79 -0.06 0.00 1.00 0.00 0.00 64.86 65.06 2vub h ILE 94 Cb 0.06 1.13 -0.01 0.00 -0.74 0.00 0.00 36.82 37.26 2vub h ILE 94 CO -0.01 0.26 -0.13 0.78 0.00 0.00 0.00 178.15 179.06 2vub h ASN 95 N 0.36 0.31 -0.32 1.72 2.35 -1.04 -2.68 115.58 116.27 2vub h ASN 95 Ca 0.10 -0.07 -0.09 0.00 -0.55 0.00 0.00 56.30 55.69 2vub h ASN 95 Cb 0.33 -0.08 -0.01 0.00 0.05 0.00 0.00 38.32 38.61 2vub h ASN 95 CO 0.00 0.47 -0.14 0.25 -1.65 0.00 0.00 177.43 176.36 2vub h LEU 96 N 0.30 0.68 -1.18 1.61 5.85 -0.85 0.29 115.31 122.02 2vub h LEU 96 Ca 0.06 -0.40 -0.03 0.00 0.84 0.00 0.00 57.88 58.35 2vub h LEU 96 Cb 0.42 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 41.23 2vub h LEU 96 CO 0.02 0.93 0.20 -0.03 -0.34 0.00 0.00 178.44 179.22 2vub h MET 97 N 0.43 0.77 0.02 1.25 4.05 -1.10 0.70 114.93 121.05 2vub h MET 97 Ca 0.07 -0.12 -0.27 0.00 -0.28 0.00 0.00 59.70 59.10 2vub h MET 97 Cb 0.67 -0.14 -0.04 0.00 -0.80 0.00 0.00 31.60 31.30 2vub h MET 97 CO 0.04 0.65 -1.48 1.19 0.23 0.00 0.00 176.91 177.55 2vub n PHE 98 N -4.33 0.96 0.65 1.39 3.72 -1.04 -4.63 117.46 114.19 2vub n PHE 98 Ca 0.04 0.38 0.08 0.00 -0.05 0.00 0.00 57.45 57.90 2vub n PHE 98 Cb 0.17 -1.10 0.03 0.00 -0.94 0.00 0.00 39.48 37.64 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 -4.28 0.00 0.00 1.38 5.03 0.08 -5.05 117.44 114.59 2vub n TRP 99 Ca -0.34 0.00 0.00 0.00 3.03 0.00 0.00 57.50 60.19 2vub n TRP 99 Cb 0.75 0.00 0.00 0.00 -1.03 0.00 0.00 31.31 31.03 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 0.98 3.38 1.06 6.99 0.00 0.24 -4.96 105.19 112.88 2vub n GLY 100 Ca 0.08 0.24 0.00 0.00 0.00 0.00 0.00 46.02 46.33 2vub n GLY 100 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71