#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1vub n GLN 2 N 0.00 2.41 -0.94 0.03 7.27 -1.25 -2.63 117.38 122.25 1vub n GLN 2 Ca 0.00 0.86 0.00 0.00 0.07 0.00 0.00 57.00 57.93 1vub n GLN 2 Cb 0.00 -2.65 0.00 0.00 2.41 0.00 0.00 30.24 30.00 1vub n GLN 2 CO 0.00 0.00 0.00 1.19 0.07 0.00 0.00 177.06 178.32 1vub n PHE 3 N 3.28 0.00 -3.78 3.69 3.72 0.16 -4.88 117.46 119.64 1vub n PHE 3 Ca 0.15 0.00 -0.37 0.00 -0.05 0.00 0.00 57.45 57.18 1vub n PHE 3 Cb 0.32 -0.44 -0.06 0.00 -0.94 0.00 0.00 39.48 38.36 1vub n PHE 3 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 1vub s LYS 4 N -0.39 3.57 -0.14 -1.08 1.02 -1.08 0.31 119.74 121.94 1vub s LYS 4 Ca 0.00 0.00 -0.08 0.00 0.02 0.00 0.00 55.97 55.92 1vub s LYS 4 Cb 0.00 -3.19 -0.04 0.00 -0.52 0.00 0.00 37.83 34.08 1vub s LYS 4 CO 0.00 0.75 0.13 0.14 -0.92 0.00 0.00 175.35 175.45 1vub s VAL 5 N -1.06 5.45 0.36 3.17 -7.23 0.06 -1.96 120.40 119.18 1vub s VAL 5 Ca 0.18 0.19 0.05 0.00 -1.81 0.00 0.00 61.98 60.59 1vub s VAL 5 Cb -0.13 -3.40 -0.07 0.00 0.56 0.00 0.00 36.38 33.34 1vub s VAL 5 CO 0.07 0.57 0.04 -0.31 -0.31 0.00 0.00 175.10 175.16 1vub s TYR 6 N -0.61 2.16 0.01 2.82 2.02 -0.22 -0.56 117.35 122.97 1vub s TYR 6 Ca 0.13 -0.86 0.01 0.00 -0.37 0.00 0.00 57.07 55.97 1vub s TYR 6 Cb -0.12 -1.47 -0.04 0.00 -0.40 0.00 0.00 41.96 39.94 1vub s TYR 6 CO 0.02 0.16 0.05 0.99 -1.57 0.00 0.00 175.55 175.21 1vub s THR 7 N -3.07 4.49 -0.15 -0.71 2.01 -1.08 -1.73 115.64 115.39 1vub s THR 7 Ca 0.35 -0.54 -0.28 0.00 0.31 0.00 0.00 61.69 61.53 1vub s THR 7 Cb 0.09 -3.06 -0.01 0.00 0.01 0.00 0.00 72.50 69.53 1vub s THR 7 CO 0.16 0.32 0.95 -0.47 -0.69 0.00 0.00 174.62 174.89 1vub s TYR 8 N -1.19 3.45 -2.00 4.92 5.04 -1.21 0.10 117.35 126.46 1vub s TYR 8 Ca 0.23 1.45 0.23 0.00 -2.44 0.00 0.00 57.07 56.53 1vub s TYR 8 Cb -0.12 -3.14 1.35 0.00 0.35 0.00 0.00 41.96 40.41 1vub s TYR 8 CO 0.14 -0.27 1.73 1.63 -1.34 0.00 0.00 175.55 177.44 1vub n LYS 9 N 5.32 0.73 -4.21 4.97 5.02 0.15 -4.76 118.16 125.37 1vub n LYS 9 Ca 0.08 0.00 -0.28 0.00 -2.02 0.00 0.00 58.31 56.09 1vub n LYS 9 Cb 0.48 -1.48 -0.09 0.00 -0.02 0.00 0.00 35.03 33.92 1vub n LYS 9 CO 0.00 0.00 0.00 0.50 -0.52 0.00 0.00 177.40 177.38 1vub s ARG 10 N -2.00 2.28 -1.10 1.97 3.52 -1.26 -5.07 118.95 117.29 1vub s ARG 10 Ca 0.34 -1.07 -0.04 0.00 -0.13 0.00 0.00 55.73 54.82 1vub s ARG 10 Cb 0.16 -2.33 0.30 0.00 -1.56 0.00 0.00 34.95 31.51 1vub s ARG 10 CO 0.26 0.48 1.54 0.39 -0.81 0.00 0.00 175.30 177.16 1vub n GLU 11 N 0.24 4.44 0.00 5.12 -0.58 -1.26 -4.72 120.64 123.89 1vub n GLU 11 Ca -0.11 -4.46 0.00 0.00 -0.42 0.00 0.00 57.16 52.17 1vub n GLU 11 Cb 0.54 -2.55 0.00 0.00 -0.57 0.00 0.00 31.44 28.86 1vub n GLU 11 CO 0.00 0.00 0.00 -1.13 -0.48 0.00 0.00 177.13 175.52 1vub n SER 12 N 1.51 0.00 -0.03 1.62 3.41 -1.26 -5.06 113.62 113.80 1vub n SER 12 Ca 0.28 0.00 -0.03 0.00 -0.26 0.00 0.00 58.87 58.86 1vub n SER 12 Cb 0.33 0.23 -0.05 0.00 -0.26 0.00 0.00 64.21 64.46 1vub n SER 12 CO 0.00 0.00 0.00 -1.14 -0.16 0.00 0.00 175.04 173.74 1vub n ARG 13 N -1.98 2.73 -4.05 4.33 3.00 -1.26 -5.07 116.66 114.35 1vub n ARG 13 Ca 0.00 -0.01 -0.09 0.00 -0.00 0.00 0.00 57.85 57.75 1vub n ARG 13 Cb 0.00 -1.17 -0.11 0.00 0.00 0.00 0.00 32.46 31.18 1vub n ARG 13 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.63 178.34 1vub s TYR 14 N -2.18 0.50 -0.19 -0.14 2.02 -1.26 -5.04 117.35 111.06 1vub s TYR 14 Ca -0.03 -0.73 -0.16 0.00 -0.37 0.00 0.00 57.07 55.78 1vub s TYR 14 Cb 0.02 -0.33 -0.07 0.00 -0.40 0.00 0.00 41.96 41.18 1vub s TYR 14 CO 0.27 -0.22 -0.30 0.54 -1.57 0.00 0.00 175.55 174.28 1vub n ARG 15 N 0.93 0.52 -4.17 -0.62 5.12 -1.26 -4.53 116.66 112.65 1vub n ARG 15 Ca -0.19 0.29 -0.15 0.00 -1.93 0.00 0.00 57.85 55.87 1vub n ARG 15 Cb 0.57 -1.50 -0.11 0.00 -1.16 0.00 0.00 32.46 30.26 1vub n ARG 15 CO 0.00 0.00 0.00 -0.51 -1.93 0.00 0.00 177.63 175.19 1vub s LEU 16 N -7.92 2.38 -0.01 0.55 1.02 -1.26 -3.31 118.68 110.12 1vub s LEU 16 Ca -0.27 -0.78 -0.21 0.00 0.02 0.00 0.00 54.13 52.89 1vub s LEU 16 Cb 0.05 -0.33 0.04 0.00 0.02 0.00 0.00 46.19 45.97 1vub s LEU 16 CO 0.40 -0.24 0.46 0.72 0.02 0.00 0.00 176.35 177.72 1vub s PHE 17 N -2.25 -0.37 -0.23 0.29 -0.12 -0.71 -1.61 117.98 112.98 1vub s PHE 17 Ca 0.04 0.57 -0.08 0.00 -0.05 0.00 0.00 56.93 57.41 1vub s PHE 17 Cb -0.04 0.24 -0.04 0.00 -0.63 0.00 0.00 43.02 42.55 1vub s PHE 17 CO 0.00 -0.51 0.10 0.08 -0.05 0.00 0.00 175.22 174.84 1vub s VAL 18 N -1.51 4.78 -0.23 -2.49 1.01 0.04 -1.05 120.40 120.95 1vub s VAL 18 Ca -0.11 -0.02 -0.29 0.00 0.00 0.00 0.00 61.98 61.56 1vub s VAL 18 Cb -0.03 -3.21 -0.01 0.00 0.00 0.00 0.00 36.38 33.14 1vub s VAL 18 CO 0.05 0.38 1.27 -0.62 0.00 0.00 0.00 175.10 176.17 1vub s ASP 19 N 1.06 6.84 0.00 3.32 -1.08 -0.83 -0.82 116.67 125.16 1vub s ASP 19 Ca 0.05 1.47 0.07 0.00 -0.52 0.00 0.00 52.55 53.62 1vub s ASP 19 Cb -0.14 -2.54 0.13 0.00 -1.46 0.00 0.00 42.92 38.91 1vub s ASP 19 CO 0.04 -0.89 0.95 1.33 0.52 0.00 0.00 175.17 177.12 1vub n VAL 20 N 5.72 0.53 -2.88 1.11 0.24 -0.64 0.37 118.33 122.79 1vub n VAL 20 Ca 0.14 -0.76 -0.35 0.00 -2.04 0.00 0.00 64.34 61.33 1vub n VAL 20 Cb 0.46 0.80 -0.07 0.00 -1.47 0.00 0.00 33.84 33.57 1vub n VAL 20 CO 0.00 0.00 0.00 -1.58 -2.14 0.00 0.00 176.83 173.11 1vub s GLN 21 N -0.80 4.36 0.55 7.34 0.74 -1.20 -4.92 119.66 125.74 1vub s GLN 21 Ca 0.12 1.12 -0.21 0.00 0.05 0.00 0.00 55.36 56.44 1vub s GLN 21 Cb 0.07 -2.58 -0.05 0.00 1.10 0.00 0.00 33.01 31.55 1vub s GLN 21 CO 0.09 0.19 1.26 0.45 -0.55 0.00 0.00 175.29 176.73 1vub n SER 22 N 0.11 2.20 0.03 6.67 2.88 -1.26 -3.96 113.62 120.30 1vub n SER 22 Ca 0.03 0.94 0.14 0.00 -1.33 0.00 0.00 58.87 58.65 1vub n SER 22 Cb 0.52 -1.53 0.54 0.00 -0.75 0.00 0.00 64.21 63.00 1vub n SER 22 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1vub n ASP 23 N -0.90 0.27 0.02 -3.46 8.00 -1.26 -3.03 116.55 116.19 1vub n ASP 23 Ca 0.11 0.52 0.12 0.00 0.71 0.00 0.00 54.79 56.25 1vub n ASP 23 Cb 0.45 -0.59 0.27 0.00 -0.02 0.00 0.00 41.12 41.23 1vub n ASP 23 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1vub n ILE 24 N -1.75 0.11 -3.72 0.53 3.06 -1.26 -4.74 119.36 111.58 1vub n ILE 24 Ca 0.06 -0.08 -0.38 0.00 -2.50 0.00 0.00 62.75 59.85 1vub n ILE 24 Cb 0.37 0.04 -0.12 0.00 0.54 0.00 0.00 39.64 40.48 1vub n ILE 24 CO 0.00 0.00 0.00 -0.63 -2.50 0.00 0.00 176.55 173.42 1vub s ILE 25 N -3.05 3.86 -0.30 9.51 -1.09 -1.17 -5.07 121.20 123.89 1vub s ILE 25 Ca 0.10 -1.20 -0.11 0.00 -2.23 0.00 0.00 60.65 57.20 1vub s ILE 25 Cb 0.16 -3.23 -0.03 0.00 -1.58 0.00 0.00 42.46 37.78 1vub s ILE 25 CO 0.68 -0.25 0.20 -1.81 -1.23 0.00 0.00 174.94 172.53 1vub s ASP 26 N 1.54 5.97 0.14 3.58 1.01 -1.26 -4.80 116.67 122.85 1vub s ASP 26 Ca -0.00 -0.20 -0.15 0.00 0.71 0.00 0.00 52.55 52.91 1vub s ASP 26 Cb -0.20 -2.11 0.00 0.00 1.01 0.00 0.00 42.92 41.62 1vub s ASP 26 CO 0.03 -0.13 1.66 0.74 0.21 0.00 0.00 175.17 177.68 1vub h THR 27 N 5.44 1.22 0.00 -1.27 2.02 -1.98 -3.47 112.91 114.86 1vub h THR 27 Ca -0.34 -0.71 -0.07 0.00 0.77 0.00 0.00 66.41 66.07 1vub h THR 27 Cb 1.17 0.87 -0.01 0.00 -1.74 0.00 0.00 68.15 68.45 1vub h THR 27 CO 0.59 0.25 -2.04 -0.81 0.37 0.00 0.00 175.52 173.88 1vub n PRO 28 N -4.58 0.66 0.04 6.66 -0.04 -1.26 -4.90 135.00 131.59 1vub n PRO 28 Ca 0.00 -0.16 0.06 0.00 -0.04 0.00 0.00 63.50 63.36 1vub n PRO 28 Cb 0.18 -1.53 0.26 0.00 -0.04 0.00 0.00 33.50 32.37 1vub n PRO 28 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1vub n GLY 29 N 1.35 -0.83 3.53 0.55 0.00 -1.26 -4.79 105.19 103.73 1vub n GLY 29 Ca -0.09 0.03 -0.25 0.00 0.00 0.00 0.00 46.02 45.70 1vub n GLY 29 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1vub s ARG 30 N -3.13 1.89 -0.20 1.61 0.52 -1.26 -1.10 118.95 117.28 1vub s ARG 30 Ca 0.03 -2.14 -0.14 0.00 -0.52 0.00 0.00 55.73 52.96 1vub s ARG 30 Cb 0.05 -0.77 0.06 0.00 0.52 0.00 0.00 34.95 34.82 1vub s ARG 30 CO 0.17 -0.40 0.51 0.50 0.02 0.00 0.00 175.30 176.11 1vub s ARG 31 N -3.77 0.54 0.12 3.54 6.06 0.13 -4.44 118.95 121.13 1vub s ARG 31 Ca 0.25 0.87 -0.30 0.00 -2.50 0.00 0.00 55.73 54.05 1vub s ARG 31 Cb 0.04 0.12 -0.07 0.00 0.06 0.00 0.00 34.95 35.10 1vub s ARG 31 CO 0.14 -0.13 1.22 -1.64 -2.50 0.00 0.00 175.30 172.38 1vub s MET 32 N 1.10 4.45 0.01 5.12 -1.94 -1.26 -1.67 119.30 125.12 1vub s MET 32 Ca -0.07 1.85 -0.02 0.00 -1.71 0.00 0.00 55.69 55.74 1vub s MET 32 Cb -0.06 -3.29 -0.01 0.00 2.01 0.00 0.00 34.83 33.48 1vub s MET 32 CO -0.10 -0.19 0.02 0.08 -0.01 0.00 0.00 175.02 174.82 1vub s VAL 33 N 0.54 0.10 -0.20 -6.03 1.01 -0.12 -1.62 120.40 114.08 1vub s VAL 33 Ca 0.56 -0.84 0.01 0.00 0.00 0.00 0.00 61.98 61.72 1vub s VAL 33 Cb -0.32 -0.32 0.04 0.00 0.00 0.00 0.00 36.38 35.78 1vub s VAL 33 CO 0.33 -0.46 -0.15 -0.63 0.00 0.00 0.00 175.10 174.18 1vub s ILE 34 N -1.44 1.97 0.61 2.22 1.01 0.00 -1.13 121.20 124.44 1vub s ILE 34 Ca -0.16 -1.12 -0.17 0.00 0.00 0.00 0.00 60.65 59.20 1vub s ILE 34 Cb -0.09 -1.92 -0.03 0.00 0.01 0.00 0.00 42.46 40.44 1vub s ILE 34 CO -0.00 0.30 1.15 -2.16 0.00 0.00 0.00 174.94 174.23 1vub s PRO 35 N 1.27 2.97 0.00 2.79 0.04 -1.26 -0.78 135.00 140.04 1vub s PRO 35 Ca -0.00 1.61 0.02 0.00 0.04 0.00 0.00 61.00 62.67 1vub s PRO 35 Cb -0.16 -1.95 -0.04 0.00 0.04 0.00 0.00 34.50 32.40 1vub s PRO 35 CO -0.10 -1.15 -0.03 -0.51 0.04 0.00 0.00 177.00 175.25 1vub s LEU 36 N -4.32 3.37 0.08 -3.56 1.43 -0.64 -0.67 118.68 114.37 1vub s LEU 36 Ca 0.72 -0.07 0.05 0.00 -1.03 0.00 0.00 54.13 53.80 1vub s LEU 36 Cb -0.25 -1.93 -0.03 0.00 0.03 0.00 0.00 46.19 44.01 1vub s LEU 36 CO 0.35 0.28 -0.14 0.00 0.23 0.00 0.00 176.35 177.07 1vub s ALA 37 N -1.05 1.24 0.17 4.21 0.00 -0.35 -4.55 121.76 121.43 1vub s ALA 37 Ca 0.19 -1.08 -0.32 0.00 0.00 0.00 0.00 51.96 50.75 1vub s ALA 37 Cb -0.11 -0.08 -0.12 0.00 0.00 0.00 0.00 23.12 22.81 1vub s ALA 37 CO 0.09 0.14 1.75 0.45 0.00 0.00 0.00 175.76 178.19 1vub n SER 38 N 1.07 3.95 0.28 0.00 2.88 -1.26 0.37 113.62 120.90 1vub n SER 38 Ca -0.20 1.04 0.18 0.00 -1.33 0.00 0.00 58.87 58.56 1vub n SER 38 Cb 0.55 -1.55 0.95 0.00 -0.75 0.00 0.00 64.21 63.40 1vub n SER 38 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1vub h ALA 39 N 7.31 1.47 -0.10 -1.46 0.00 -1.69 -1.80 119.26 122.99 1vub h ALA 39 Ca -0.44 -0.00 -0.07 0.00 0.00 0.00 0.00 54.91 54.40 1vub h ALA 39 Cb 1.21 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.00 1vub h ALA 39 CO 0.95 -0.19 -0.24 0.00 0.00 0.00 0.00 179.25 179.76 1vub h ARG 40 N 0.00 0.17 0.00 0.00 3.08 -1.89 -2.97 114.38 112.77 1vub h ARG 40 Ca 0.04 -0.05 0.00 0.00 0.07 0.00 0.00 59.98 60.04 1vub h ARG 40 Cb 0.34 -0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.38 1vub h ARG 40 CO -0.00 0.41 0.00 -0.07 -1.07 0.00 0.00 179.97 179.24 1vub h LEU 41 N 0.16 0.00 -8.73 3.04 4.07 -1.70 -3.42 115.31 108.73 1vub h LEU 41 Ca 0.03 0.00 -0.69 0.00 0.08 0.00 0.00 57.88 57.29 1vub h LEU 41 Cb 0.52 0.00 -0.27 0.00 1.08 0.00 0.00 40.66 41.99 1vub h LEU 41 CO 0.04 0.00 -0.83 -0.76 -1.08 0.00 0.00 178.44 175.80 1vub s LEU 42 N -6.15 2.37 0.82 1.67 1.02 -1.12 -5.13 118.68 112.15 1vub s LEU 42 Ca -0.02 -0.35 -0.12 0.00 0.02 0.00 0.00 54.13 53.66 1vub s LEU 42 Cb 0.11 -1.44 0.08 0.00 0.02 0.00 0.00 46.19 44.96 1vub s LEU 42 CO 0.47 0.32 1.10 -0.94 0.02 0.00 0.00 176.35 177.33 1vub s SER 43 N -0.60 4.31 0.00 2.29 1.04 -1.26 -4.92 113.70 114.56 1vub s SER 43 Ca 0.09 1.25 0.04 0.00 0.48 0.00 0.00 55.95 57.81 1vub s SER 43 Cb -0.11 -1.95 0.23 0.00 0.10 0.00 0.00 66.02 64.28 1vub s SER 43 CO 0.00 -2.08 1.15 -0.90 0.98 0.00 0.00 173.24 172.39 1vub n ASP 44 N -3.49 0.11 0.17 7.02 5.68 -1.26 -2.91 116.55 121.86 1vub n ASP 44 Ca 0.07 -1.89 0.12 0.00 -0.50 0.00 0.00 54.79 52.59 1vub n ASP 44 Cb 0.57 -0.01 0.15 0.00 -1.14 0.00 0.00 41.12 40.69 1vub n ASP 44 CO 0.00 0.00 0.00 0.11 -1.33 0.00 0.00 177.20 175.98 1vub h LYS 45 N 0.13 0.00 -6.48 0.11 1.57 -2.03 -3.45 116.57 106.42 1vub h LYS 45 Ca 0.00 0.00 -0.53 0.00 -1.87 0.00 0.00 60.65 58.25 1vub h LYS 45 Cb 0.03 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.35 1vub h LYS 45 CO 0.00 0.00 0.63 0.08 -0.57 0.00 0.00 179.45 179.59 1vub s VAL 46 N -3.23 3.85 -0.21 0.50 1.01 -1.15 -4.93 120.40 116.24 1vub s VAL 46 Ca 0.05 1.32 -0.41 0.00 0.00 0.00 0.00 61.98 62.94 1vub s VAL 46 Cb 0.08 -3.84 -0.18 0.00 0.00 0.00 0.00 36.38 32.43 1vub s VAL 46 CO 0.70 0.09 1.49 -0.24 0.00 0.00 0.00 175.10 177.13 1vub n SER 47 N 4.14 1.42 -0.13 3.32 2.88 -1.26 -4.86 113.62 119.13 1vub n SER 47 Ca 0.10 1.13 0.13 0.00 -1.33 0.00 0.00 58.87 58.91 1vub n SER 47 Cb 0.45 -1.03 0.47 0.00 -0.75 0.00 0.00 64.21 63.36 1vub n SER 47 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 1vub n ARG 48 N 3.64 0.57 0.07 -1.46 1.74 -1.26 -1.38 116.66 118.58 1vub n ARG 48 Ca 0.25 -0.26 -0.21 0.00 -0.77 0.00 0.00 57.85 56.85 1vub n ARG 48 Cb 0.08 -1.49 -0.15 0.00 -1.02 0.00 0.00 32.46 29.88 1vub n ARG 48 CO 0.00 0.00 0.00 0.93 -1.52 0.00 0.00 177.63 177.04 1vub h GLU 49 N 0.65 0.35 0.03 5.56 5.08 -1.97 -2.86 114.58 121.43 1vub h GLU 49 Ca 0.00 -0.61 -0.30 0.00 -1.00 0.00 0.00 59.36 57.46 1vub h GLU 49 Cb 0.44 0.23 -0.04 0.00 0.50 0.00 0.00 28.75 29.88 1vub h GLU 49 CO 0.00 1.25 -1.67 1.25 -1.00 0.00 0.00 179.01 178.85 1vub h LEU 50 N 0.10 0.10 -6.40 1.33 5.85 -1.89 -3.32 115.31 111.08 1vub h LEU 50 Ca -0.30 -0.20 -0.60 0.00 0.84 0.00 0.00 57.88 57.61 1vub h LEU 50 Cb 2.08 -0.03 -0.41 0.00 0.37 0.00 0.00 40.66 42.66 1vub h LEU 50 CO 0.18 1.18 -0.69 -1.22 -0.34 0.00 0.00 178.44 177.55 1vub n TYR 51 N -3.18 2.63 -1.65 1.25 4.01 -0.48 -4.40 117.16 115.34 1vub n TYR 51 Ca -0.17 -4.05 -0.37 0.00 -0.16 0.00 0.00 57.90 53.15 1vub n TYR 51 Cb 1.04 -0.49 0.07 0.00 -0.31 0.00 0.00 39.34 39.65 1vub n TYR 51 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 1vub n PRO 52 N 1.35 0.96 -3.59 -0.72 -0.04 -1.08 -4.39 135.00 127.49 1vub n PRO 52 Ca 0.26 0.38 -0.37 0.00 -0.04 0.00 0.00 63.50 63.73 1vub n PRO 52 Cb 0.42 -2.37 -0.09 0.00 -0.04 0.00 0.00 33.50 31.41 1vub n PRO 52 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 1vub s VAL 53 N -1.48 5.32 0.23 0.52 1.01 -1.26 -1.39 120.40 123.35 1vub s VAL 53 Ca 0.80 0.30 0.11 0.00 0.00 0.00 0.00 61.98 63.19 1vub s VAL 53 Cb -0.39 -3.56 -0.05 0.00 0.00 0.00 0.00 36.38 32.39 1vub s VAL 53 CO 0.43 0.31 -0.18 0.68 0.00 0.00 0.00 175.10 176.34 1vub s VAL 54 N 1.22 2.64 -0.16 2.92 -7.23 0.74 -4.94 120.40 115.58 1vub s VAL 54 Ca 0.10 -2.10 0.00 0.00 -1.81 0.00 0.00 61.98 58.17 1vub s VAL 54 Cb -0.14 -2.33 0.00 0.00 0.56 0.00 0.00 36.38 34.47 1vub s VAL 54 CO 0.06 -0.25 -0.16 -1.00 -0.31 0.00 0.00 175.10 173.45 1vub s HIS 55 N -2.05 2.79 -0.10 2.82 3.76 -1.26 -0.22 115.29 121.02 1vub s HIS 55 Ca 0.26 -1.18 -0.01 0.00 -0.15 0.00 0.00 55.06 53.97 1vub s HIS 55 Cb -0.07 -1.91 0.03 0.00 1.11 0.00 0.00 32.58 31.75 1vub s HIS 55 CO 0.14 -0.56 -0.00 0.42 -0.85 0.00 0.00 174.74 173.88 1vub s ILE 56 N 0.98 0.49 0.00 0.60 1.01 -0.88 -5.01 121.20 118.39 1vub s ILE 56 Ca -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 60.65 60.57 1vub s ILE 56 Cb -0.15 -0.69 0.00 0.00 0.01 0.00 0.00 42.46 41.63 1vub s ILE 56 CO -0.03 0.19 0.00 0.61 0.00 0.00 0.00 174.94 175.71 1vub n GLY 57 N 5.10 1.29 1.85 6.18 0.00 -1.26 -2.92 105.19 115.43 1vub n GLY 57 Ca -0.08 -0.73 -0.17 0.00 0.00 0.00 0.00 46.02 45.04 1vub n GLY 57 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1vub n ASP 58 N 2.71 3.30 -4.25 1.61 2.03 -1.26 -4.96 116.55 115.72 1vub n ASP 58 Ca 0.00 -3.67 -0.21 0.00 0.52 0.00 0.00 54.79 51.43 1vub n ASP 58 Cb 0.00 -0.77 -0.12 0.00 -0.72 0.00 0.00 41.12 39.52 1vub n ASP 58 CO 0.00 0.00 0.00 -1.61 -1.92 0.00 0.00 177.20 173.67 1vub s GLU 59 N -3.28 1.05 -0.11 -0.67 2.02 -1.15 -5.15 118.70 111.42 1vub s GLU 59 Ca 0.53 -1.17 -0.08 0.00 0.02 0.00 0.00 54.97 54.27 1vub s GLU 59 Cb 0.45 -1.13 -0.04 0.00 0.10 0.00 0.00 34.13 33.52 1vub s GLU 59 CO 0.07 0.24 0.17 -1.12 0.02 0.00 0.00 175.26 174.64 1vub s SER 60 N -2.11 6.44 0.05 -0.19 0.01 -1.26 -2.06 113.70 114.57 1vub s SER 60 Ca 0.06 0.52 0.04 0.00 1.31 0.00 0.00 55.95 57.88 1vub s SER 60 Cb -0.08 -2.09 -0.02 0.00 0.21 0.00 0.00 66.02 64.04 1vub s SER 60 CO 0.04 0.40 -0.11 0.26 0.41 0.00 0.00 173.24 174.23 1vub s TRP 61 N -1.04 0.98 -0.15 2.43 0.52 0.69 -1.99 118.94 120.37 1vub s TRP 61 Ca 0.16 -0.42 -0.07 0.00 0.02 0.00 0.00 56.10 55.79 1vub s TRP 61 Cb -0.13 -0.57 -0.04 0.00 -1.15 0.00 0.00 33.47 31.58 1vub s TRP 61 CO 0.05 0.00 0.08 1.03 0.02 0.00 0.00 176.95 178.13 1vub s ARG 62 N -1.42 3.69 -0.35 4.98 1.81 0.16 -0.19 118.95 127.63 1vub s ARG 62 Ca -0.04 -0.29 -0.26 0.00 -1.72 0.00 0.00 55.73 53.42 1vub s ARG 62 Cb -0.09 -3.16 0.01 0.00 -0.45 0.00 0.00 34.95 31.27 1vub s ARG 62 CO 0.01 0.48 0.96 -1.64 -0.68 0.00 0.00 175.30 174.43 1vub s MET 63 N -0.20 3.90 -1.36 3.54 -1.94 -0.48 -1.21 119.30 121.54 1vub s MET 63 Ca 0.08 0.70 -0.12 0.00 -1.71 0.00 0.00 55.69 54.64 1vub s MET 63 Cb -0.12 -3.78 0.10 0.00 2.01 0.00 0.00 34.83 33.04 1vub s MET 63 CO 0.01 -0.93 2.00 -1.33 -0.01 0.00 0.00 175.02 174.77 1vub n MET 64 N 6.78 3.22 -0.23 2.03 0.00 0.16 -4.33 117.12 124.75 1vub n MET 64 Ca 0.08 -3.10 0.02 0.00 0.00 0.00 0.00 57.70 54.71 1vub n MET 64 Cb 0.48 -3.15 0.12 0.00 0.00 0.00 0.00 33.22 30.67 1vub n MET 64 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 175.97 177.12 1vub h THR 65 N 4.06 0.40 0.00 2.03 2.02 -1.83 -0.02 112.91 119.58 1vub h THR 65 Ca 0.48 -0.03 0.00 0.00 0.77 0.00 0.00 66.41 67.63 1vub h THR 65 Cb 0.67 0.31 0.00 0.00 -1.74 0.00 0.00 68.15 67.39 1vub h THR 65 CO 1.71 0.02 0.00 0.35 0.37 0.00 0.00 175.52 177.97 1vub n THR 66 N -5.34 0.02 -1.20 3.16 -2.24 -1.26 -2.12 114.28 105.30 1vub n THR 66 Ca 0.11 0.01 0.05 0.00 -2.27 0.00 0.00 64.05 61.95 1vub n THR 66 Cb 0.40 -0.82 0.20 0.00 -2.10 0.00 0.00 70.33 68.01 1vub n THR 66 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1vub n ASP 67 N -1.01 2.84 -4.59 3.42 8.00 -0.02 -5.05 116.55 120.14 1vub n ASP 67 Ca 0.09 -3.34 -0.40 0.00 0.71 0.00 0.00 54.79 51.85 1vub n ASP 67 Cb 0.04 -0.53 0.03 0.00 -0.02 0.00 0.00 41.12 40.63 1vub n ASP 67 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61 1vub n MET 68 N -1.00 1.11 -3.55 -1.24 0.00 -0.90 -4.56 117.12 106.97 1vub n MET 68 Ca 0.23 0.41 -0.13 0.00 -0.00 0.00 0.00 57.70 58.21 1vub n MET 68 Cb 0.83 -2.02 -0.04 0.00 0.00 0.00 0.00 33.22 31.99 1vub n MET 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1vub s ALA 69 N -1.40 -1.31 -0.27 -5.12 0.00 -0.28 -4.99 121.76 108.40 1vub s ALA 69 Ca 0.67 0.45 -0.19 0.00 0.00 0.00 0.00 51.96 52.90 1vub s ALA 69 Cb -0.51 0.55 -0.02 0.00 0.00 0.00 0.00 23.12 23.14 1vub s ALA 69 CO 0.54 -0.59 0.55 0.45 0.00 0.00 0.00 175.76 176.71 1vub s SER 70 N -2.30 6.47 -0.05 0.00 0.15 -1.26 -0.95 113.70 115.76 1vub s SER 70 Ca -0.02 0.54 0.05 0.00 0.70 0.00 0.00 55.95 57.22 1vub s SER 70 Cb -0.00 -2.30 -0.02 0.00 -1.71 0.00 0.00 66.02 61.99 1vub s SER 70 CO -0.06 -0.33 -0.20 -0.69 1.20 0.00 0.00 173.24 173.16 1vub s VAL 71 N 2.38 2.56 0.28 4.45 1.01 -0.67 -4.89 120.40 125.52 1vub s VAL 71 Ca 0.23 -0.90 -0.29 0.00 0.00 0.00 0.00 61.98 61.01 1vub s VAL 71 Cb -0.16 -1.97 -0.10 0.00 0.00 0.00 0.00 36.38 34.16 1vub s VAL 71 CO 0.09 0.58 1.25 -2.16 0.00 0.00 0.00 175.10 174.86 1vub s PRO 72 N -0.47 4.45 0.58 2.72 0.04 -1.26 -0.69 135.00 140.37 1vub s PRO 72 Ca 0.06 2.05 0.28 0.00 0.04 0.00 0.00 61.00 63.43 1vub s PRO 72 Cb -0.12 -3.14 1.58 0.00 0.04 0.00 0.00 34.50 32.86 1vub s PRO 72 CO 0.01 -0.09 2.04 -0.39 0.04 0.00 0.00 177.00 178.61 1vub h VAL 73 N 3.27 0.48 0.00 -0.36 -1.51 -1.41 -1.97 116.25 114.75 1vub h VAL 73 Ca -0.47 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.00 1vub h VAL 73 Cb 1.22 0.78 0.00 0.00 -2.13 0.00 0.00 31.29 31.15 1vub h VAL 73 CO 0.69 0.00 0.00 -1.54 -1.23 0.00 0.00 177.57 175.49 1vub n SER 74 N -3.85 0.06 -0.06 4.19 3.41 -1.26 -2.14 113.62 113.97 1vub n SER 74 Ca 0.04 0.51 0.08 0.00 -0.26 0.00 0.00 58.87 59.25 1vub n SER 74 Cb 0.43 -0.53 -0.08 0.00 -0.26 0.00 0.00 64.21 63.77 1vub n SER 74 CO 0.00 0.00 0.00 0.52 -0.16 0.00 0.00 175.04 175.40 1vub n VAL 75 N -1.56 0.00 -2.42 -3.33 0.31 -0.74 -4.90 118.33 105.69 1vub n VAL 75 Ca 0.03 -0.12 -0.43 0.00 -0.01 0.00 0.00 64.34 63.81 1vub n VAL 75 Cb 0.17 1.03 -0.02 0.00 -0.91 0.00 0.00 33.84 34.11 1vub n VAL 75 CO 0.00 0.00 0.00 -0.63 -1.32 0.00 0.00 176.83 174.88 1vub s ILE 76 N -2.56 4.09 0.00 2.52 1.01 -0.91 -0.68 121.20 124.67 1vub s ILE 76 Ca 0.08 1.19 0.00 0.00 0.00 0.00 0.00 60.65 61.92 1vub s ILE 76 Cb 0.13 -4.21 0.00 0.00 0.01 0.00 0.00 42.46 38.39 1vub s ILE 76 CO 0.68 -0.59 0.00 0.61 0.00 0.00 0.00 174.94 175.63 1vub n GLY 77 N 4.55 1.10 3.77 6.18 0.00 0.29 -4.88 105.19 116.20 1vub n GLY 77 Ca 0.15 -1.44 -0.38 0.00 0.00 0.00 0.00 46.02 44.35 1vub n GLY 77 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1vub s GLU 78 N 1.07 3.98 0.04 1.61 0.41 -1.26 -4.60 118.70 119.95 1vub s GLU 78 Ca 0.00 1.93 -0.30 0.00 -0.41 0.00 0.00 54.97 56.19 1vub s GLU 78 Cb 0.00 -2.67 -0.05 0.00 -1.78 0.00 0.00 34.13 29.63 1vub s GLU 78 CO 0.00 -0.41 1.21 -2.00 -0.49 0.00 0.00 175.26 173.57 1vub s GLU 79 N -2.32 4.41 -0.12 1.61 2.12 -1.26 -2.63 118.70 120.50 1vub s GLU 79 Ca 0.58 1.76 0.10 0.00 0.36 0.00 0.00 54.97 57.77 1vub s GLU 79 Cb -0.33 -3.40 -0.15 0.00 0.26 0.00 0.00 34.13 30.52 1vub s GLU 79 CO 0.41 -0.30 0.03 0.28 -0.54 0.00 0.00 175.26 175.14 1vub n VAL 80 N 4.09 0.84 -3.69 3.70 0.31 0.28 -5.00 118.33 118.85 1vub n VAL 80 Ca 0.09 -0.51 -0.06 0.00 -0.01 0.00 0.00 64.34 63.86 1vub n VAL 80 Cb 0.46 -0.70 -0.02 0.00 -0.91 0.00 0.00 33.84 32.68 1vub n VAL 80 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1vub s ALA 81 N -2.29 -1.62 -0.19 3.52 0.00 -1.21 -4.99 121.76 114.98 1vub s ALA 81 Ca -0.07 0.28 0.00 0.00 0.00 0.00 0.00 51.96 52.17 1vub s ALA 81 Cb 0.04 0.65 0.05 0.00 0.00 0.00 0.00 23.12 23.85 1vub s ALA 81 CO 0.49 -0.94 -0.06 0.34 0.00 0.00 0.00 175.76 175.58 1vub s ASP 82 N -2.82 3.19 -0.42 0.00 -1.08 -1.26 -0.76 116.67 113.51 1vub s ASP 82 Ca 0.09 -0.83 0.05 0.00 -0.52 0.00 0.00 52.55 51.34 1vub s ASP 82 Cb -0.02 -1.04 0.63 0.00 -1.46 0.00 0.00 42.92 41.03 1vub s ASP 82 CO -0.01 -0.19 1.83 0.18 0.52 0.00 0.00 175.17 177.50 1vub n LEU 83 N 4.79 6.23 -0.22 -1.34 4.77 0.15 -4.64 117.00 126.73 1vub n LEU 83 Ca -0.13 -3.67 0.13 0.00 -0.03 0.00 0.00 56.01 52.31 1vub n LEU 83 Cb 0.47 -0.80 0.42 0.00 -2.33 0.00 0.00 43.42 41.18 1vub n LEU 83 CO 0.18 1.11 1.22 0.28 -1.33 0.00 0.00 177.39 178.85 1vub h SER 84 N 1.03 0.56 0.46 -1.43 0.02 -1.90 -0.22 113.55 112.07 1vub h SER 84 Ca 0.55 0.03 0.00 0.00 -0.84 0.00 0.00 61.79 61.53 1vub h SER 84 Cb 2.57 -0.08 0.00 0.00 0.14 0.00 0.00 62.40 65.03 1vub h SER 84 CO 0.97 0.29 0.00 0.00 -1.14 0.00 0.00 176.83 176.96 1vub n HIS 85 N -4.52 0.37 -0.49 3.45 1.44 -1.26 -1.63 115.22 112.57 1vub n HIS 85 Ca 0.16 0.15 0.10 0.00 -2.01 0.00 0.00 57.72 56.12 1vub n HIS 85 Cb 0.47 -0.75 0.31 0.00 0.12 0.00 0.00 29.99 30.14 1vub n HIS 85 CO 0.00 0.00 0.00 0.54 -2.81 0.00 0.00 176.34 174.07 1vub n ARG 86 N -1.84 3.22 -0.29 -1.40 5.12 -0.10 -4.68 116.66 116.68 1vub n ARG 86 Ca 0.02 -2.69 0.08 0.00 -1.93 0.00 0.00 57.85 53.33 1vub n ARG 86 Cb 0.15 -1.69 0.20 0.00 -1.16 0.00 0.00 32.46 29.97 1vub n ARG 86 CO 0.00 0.00 0.00 1.49 -1.93 0.00 0.00 177.63 177.19 1vub h GLU 87 N 3.77 0.07 -0.44 5.56 4.81 -1.36 -1.50 114.58 125.48 1vub h GLU 87 Ca 0.00 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1vub h GLU 87 Cb 1.19 -0.02 -0.02 0.00 0.63 0.00 0.00 28.75 30.53 1vub h GLU 87 CO 0.12 0.04 0.28 -0.91 -0.73 0.00 0.00 179.01 177.81 1vub h ASN 88 N 0.07 0.52 -0.14 1.04 2.35 -1.85 0.07 115.58 117.64 1vub h ASN 88 Ca 0.48 -0.04 -0.12 0.00 -0.55 0.00 0.00 56.30 56.07 1vub h ASN 88 Cb 0.90 -0.13 -0.01 0.00 0.05 0.00 0.00 38.32 39.12 1vub h ASN 88 CO -0.78 0.40 -0.31 0.44 -1.65 0.00 0.00 177.43 175.53 1vub h ASP 89 N 0.59 0.65 -0.27 5.81 3.32 -1.68 -1.69 116.42 123.16 1vub h ASP 89 Ca 0.16 -0.26 -0.11 0.00 0.02 0.00 0.00 57.03 56.84 1vub h ASP 89 Cb -0.03 -0.18 -0.00 0.00 0.22 0.00 0.00 39.33 39.33 1vub h ASP 89 CO -0.03 0.92 -0.27 0.40 -1.72 0.00 0.00 179.24 178.55 1vub h ILE 90 N 0.54 1.31 -0.53 0.35 2.04 -1.14 -2.27 117.51 117.80 1vub h ILE 90 Ca 0.06 -1.43 -0.02 0.00 1.00 0.00 0.00 64.86 64.47 1vub h ILE 90 Cb 0.81 1.62 -0.02 0.00 -0.74 0.00 0.00 36.82 38.48 1vub h ILE 90 CO 0.07 0.45 0.26 0.50 0.00 0.00 0.00 178.15 179.43 1vub h LYS 91 N 0.38 0.77 -0.67 2.37 3.64 -0.94 -2.63 116.57 119.49 1vub h LYS 91 Ca 0.04 -0.11 -0.05 0.00 -1.27 0.00 0.00 60.65 59.26 1vub h LYS 91 Cb 0.83 -0.14 -0.03 0.00 -0.41 0.00 0.00 32.23 32.48 1vub h LYS 91 CO 0.07 0.63 0.20 -0.91 -2.27 0.00 0.00 179.45 177.16 1vub h ASN 92 N 0.72 0.95 -0.34 4.20 2.35 -1.25 -1.38 115.58 120.83 1vub h ASN 92 Ca 0.18 -0.17 -0.04 0.00 -0.55 0.00 0.00 56.30 55.72 1vub h ASN 92 Cb 0.11 -0.25 -0.01 0.00 0.05 0.00 0.00 38.32 38.22 1vub h ASN 92 CO -0.02 0.90 0.07 0.00 -1.65 0.00 0.00 177.43 176.72 1vub h ALA 93 N 1.23 0.46 -0.29 -0.83 0.00 -1.23 -0.42 119.26 118.17 1vub h ALA 93 Ca 0.22 -0.19 -0.04 0.00 0.00 0.00 0.00 54.91 54.89 1vub h ALA 93 Cb 0.29 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1vub h ALA 93 CO -0.01 0.14 0.02 0.82 0.00 0.00 0.00 179.25 180.23 1vub h ILE 94 N 0.40 1.25 -0.10 0.00 2.04 -1.36 -1.86 117.51 117.88 1vub h ILE 94 Ca 0.11 -0.87 -0.06 0.00 1.00 0.00 0.00 64.86 65.04 1vub h ILE 94 Cb 0.33 1.25 -0.01 0.00 -0.74 0.00 0.00 36.82 37.65 1vub h ILE 94 CO 0.00 0.28 -0.21 0.78 0.00 0.00 0.00 178.15 179.01 1vub h ASN 95 N 0.30 0.17 -0.23 1.72 2.35 -1.21 -2.23 115.58 116.44 1vub h ASN 95 Ca 0.08 -0.04 -0.12 0.00 -0.55 0.00 0.00 56.30 55.67 1vub h ASN 95 Cb 0.39 -0.04 -0.00 0.00 0.05 0.00 0.00 38.32 38.71 1vub h ASN 95 CO 0.01 0.39 -0.33 0.25 -1.65 0.00 0.00 177.43 176.10 1vub h LEU 96 N 0.16 0.69 -0.95 1.61 5.85 -0.91 0.55 115.31 122.31 1vub h LEU 96 Ca 0.03 -0.51 -0.03 0.00 0.84 0.00 0.00 57.88 58.20 1vub h LEU 96 Cb 0.46 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 41.26 1vub h LEU 96 CO 0.03 1.07 0.34 -0.03 -0.34 0.00 0.00 178.44 179.51 1vub h MET 97 N 0.33 1.10 0.00 1.25 4.05 -0.97 -0.42 114.93 120.26 1vub h MET 97 Ca 0.02 -0.17 -0.16 0.00 -0.28 0.00 0.00 59.70 59.12 1vub h MET 97 Cb 0.91 -0.20 -0.02 0.00 -0.80 0.00 0.00 31.60 31.49 1vub h MET 97 CO 0.08 0.86 -0.97 0.74 0.23 0.00 0.00 176.91 177.85 1vub h PHE 98 N 1.08 0.00 -0.61 1.39 0.04 -1.44 -3.41 116.94 113.98 1vub h PHE 98 Ca 0.26 0.00 0.00 0.00 2.80 0.00 0.00 57.97 61.03 1vub h PHE 98 Cb 0.14 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.29 1vub h PHE 98 CO 0.01 1.14 0.00 0.91 -0.60 0.00 0.00 178.31 179.77 1vub n TRP 99 N -4.49 0.81 -2.47 -0.55 7.02 0.18 -4.96 117.44 112.97 1vub n TRP 99 Ca -0.25 -0.44 -0.03 0.00 -1.02 0.00 0.00 57.50 55.76 1vub n TRP 99 Cb 0.57 -0.00 -0.00 0.00 -2.42 0.00 0.00 31.31 29.45 1vub n TRP 99 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 177.69 176.08 1vub n GLY 100 N 1.49 -0.49 0.00 6.99 0.00 -0.17 -4.95 105.19 108.07 1vub n GLY 100 Ca 0.22 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.24 1vub n GLY 100 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61