#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 4vub n GLN 2 N 0.00 1.89 -0.76 2.12 7.27 -1.26 -1.95 117.38 124.70 4vub n GLN 2 Ca 0.00 0.68 0.00 0.00 0.07 0.00 0.00 57.00 57.75 4vub n GLN 2 Cb 0.00 -2.42 0.00 0.00 2.41 0.00 0.00 30.24 30.23 4vub n GLN 2 CO 0.00 0.00 0.00 1.19 0.07 0.00 0.00 177.06 178.32 4vub n PHE 3 N 3.29 0.00 -2.93 3.69 3.72 0.21 -4.86 117.46 120.58 4vub n PHE 3 Ca 0.18 0.00 -0.36 0.00 -0.05 0.00 0.00 57.45 57.22 4vub n PHE 3 Cb 0.26 -0.10 -0.06 0.00 -0.94 0.00 0.00 39.48 38.64 4vub n PHE 3 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 4vub s LYS 4 N -0.06 4.39 -0.11 -1.08 -0.14 -0.82 0.08 119.74 122.00 4vub s LYS 4 Ca 0.00 1.09 -0.02 0.00 -1.36 0.00 0.00 55.97 55.68 4vub s LYS 4 Cb 0.00 -2.75 -0.03 0.00 -1.68 0.00 0.00 37.83 33.37 4vub s LYS 4 CO 0.00 0.29 -0.03 0.08 -0.76 0.00 0.00 175.35 174.93 4vub s VAL 5 N -1.66 4.03 0.16 3.17 1.01 0.53 -1.45 120.40 126.19 4vub s VAL 5 Ca 0.49 -0.34 0.02 0.00 0.00 0.00 0.00 61.98 62.15 4vub s VAL 5 Cb -0.16 -2.71 -0.05 0.00 0.00 0.00 0.00 36.38 33.46 4vub s VAL 5 CO 0.21 0.56 -0.02 -0.31 0.00 0.00 0.00 175.10 175.54 4vub s TYR 6 N -0.36 1.19 0.32 5.22 1.51 -0.32 -0.27 117.35 124.64 4vub s TYR 6 Ca 0.06 -0.97 0.03 0.00 -1.01 0.00 0.00 57.07 55.18 4vub s TYR 6 Cb -0.12 -0.67 -0.02 0.00 -0.11 0.00 0.00 41.96 41.03 4vub s TYR 6 CO 0.02 -0.16 0.48 -0.08 -1.11 0.00 0.00 175.55 174.70 4vub s THR 7 N -3.61 4.83 -0.03 -0.71 -1.32 -0.85 -1.38 115.64 112.58 4vub s THR 7 Ca 0.22 -0.76 -0.17 0.00 -1.21 0.00 0.00 61.69 59.76 4vub s THR 7 Cb 0.06 -3.73 -0.05 0.00 -1.51 0.00 0.00 72.50 67.26 4vub s THR 7 CO 0.03 -0.37 0.48 -0.31 -2.21 0.00 0.00 174.62 172.24 4vub s TYR 8 N -2.20 3.65 0.12 9.09 2.02 -1.23 -0.90 117.35 127.90 4vub s TYR 8 Ca 0.40 1.03 0.12 0.00 -0.37 0.00 0.00 57.07 58.24 4vub s TYR 8 Cb -0.09 -2.46 0.15 0.00 -0.40 0.00 0.00 41.96 39.16 4vub s TYR 8 CO 0.33 0.42 1.48 0.87 -1.57 0.00 0.00 175.55 177.08 4vub h LYS 9 N 5.55 0.00 -5.40 -0.62 1.57 -0.90 -3.43 116.57 113.34 4vub h LYS 9 Ca -0.46 0.00 -0.67 0.00 -1.87 0.00 0.00 60.65 57.65 4vub h LYS 9 Cb 1.20 0.00 -0.29 0.00 0.08 0.00 0.00 32.23 33.22 4vub h LYS 9 CO 0.68 0.69 -0.80 1.03 -0.57 0.00 0.00 179.45 180.48 4vub s ARG 10 N -3.16 3.21 0.12 3.15 0.52 -1.26 -5.08 118.95 116.45 4vub s ARG 10 Ca 0.01 -0.75 -0.35 0.00 -0.52 0.00 0.00 55.73 54.11 4vub s ARG 10 Cb 0.10 -2.50 -0.16 0.00 0.52 0.00 0.00 34.95 32.91 4vub s ARG 10 CO 0.77 0.23 1.34 0.39 0.02 0.00 0.00 175.30 178.05 4vub n GLU 11 N 3.44 1.31 -4.56 3.54 1.02 -1.26 -5.00 120.64 119.13 4vub n GLU 11 Ca -0.18 0.47 -0.27 0.00 -0.02 0.00 0.00 57.16 57.15 4vub n GLU 11 Cb 0.53 -2.10 -0.08 0.00 -0.02 0.00 0.00 31.44 29.77 4vub n GLU 11 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 4vub s SER 12 N 0.44 3.06 0.20 1.62 0.15 -1.26 -5.04 113.70 112.86 4vub s SER 12 Ca 0.81 -1.73 -0.11 0.00 0.70 0.00 0.00 55.95 55.62 4vub s SER 12 Cb -0.89 0.61 0.18 0.00 -1.71 0.00 0.00 66.02 64.21 4vub s SER 12 CO 0.47 -0.98 1.82 -0.09 1.20 0.00 0.00 173.24 175.66 4vub h ARG 13 N 1.67 0.71 -6.06 5.44 9.65 -2.02 -3.43 114.38 120.34 4vub h ARG 13 Ca -0.35 -0.04 -0.53 0.00 -1.10 0.00 0.00 59.98 57.96 4vub h ARG 13 Cb 1.28 -0.16 -0.06 0.00 -1.39 0.00 0.00 29.97 29.65 4vub h ARG 13 CO 0.56 0.47 -0.45 0.71 2.80 0.00 0.00 179.97 184.07 4vub s TYR 14 N -6.12 2.68 -0.50 2.20 2.02 -1.26 -5.07 117.35 111.31 4vub s TYR 14 Ca -0.13 -0.50 0.16 0.00 -0.37 0.00 0.00 57.07 56.23 4vub s TYR 14 Cb 0.15 -2.01 -0.20 0.00 -0.40 0.00 0.00 41.96 39.50 4vub s TYR 14 CO 0.76 0.07 0.57 0.54 -1.57 0.00 0.00 175.55 175.92 4vub n ARG 15 N -1.37 1.26 -4.14 -0.62 1.74 -1.26 -4.89 116.66 107.38 4vub n ARG 15 Ca 0.01 -0.05 -0.11 0.00 -0.77 0.00 0.00 57.85 56.92 4vub n ARG 15 Cb 0.63 -1.31 -0.10 0.00 -1.02 0.00 0.00 32.46 30.65 4vub n ARG 15 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 4vub s LEU 16 N -3.26 2.44 -0.06 0.55 1.43 -1.26 -3.49 118.68 115.03 4vub s LEU 16 Ca 0.02 -0.88 -0.13 0.00 -1.03 0.00 0.00 54.13 52.11 4vub s LEU 16 Cb 0.12 -0.09 0.03 0.00 0.03 0.00 0.00 46.19 46.27 4vub s LEU 16 CO 0.67 -0.39 0.31 0.72 0.23 0.00 0.00 176.35 177.89 4vub s PHE 17 N -2.99 -0.25 -0.18 0.29 -0.12 -0.48 -0.67 117.98 113.58 4vub s PHE 17 Ca 0.05 0.53 -0.05 0.00 -0.05 0.00 0.00 56.93 57.41 4vub s PHE 17 Cb 0.01 0.10 -0.03 0.00 -0.63 0.00 0.00 43.02 42.47 4vub s PHE 17 CO -0.03 -0.29 0.01 0.54 -0.05 0.00 0.00 175.22 175.40 4vub s VAL 18 N -0.64 4.25 -0.03 -2.49 0.11 0.46 -1.17 120.40 120.89 4vub s VAL 18 Ca -0.07 -0.22 -0.30 0.00 -2.93 0.00 0.00 61.98 58.45 4vub s VAL 18 Cb -0.04 -2.90 -0.05 0.00 -1.53 0.00 0.00 36.38 31.87 4vub s VAL 18 CO 0.02 0.46 1.37 -0.62 -3.33 0.00 0.00 175.10 173.00 4vub s ASP 19 N 0.55 6.88 0.00 3.54 -1.08 -0.53 -0.91 116.67 125.12 4vub s ASP 19 Ca -0.00 2.03 0.03 0.00 -0.52 0.00 0.00 52.55 54.08 4vub s ASP 19 Cb -0.14 -2.56 0.04 0.00 -1.46 0.00 0.00 42.92 38.81 4vub s ASP 19 CO 0.02 -0.71 0.77 1.33 0.52 0.00 0.00 175.17 177.09 4vub n VAL 20 N 4.77 0.38 -2.67 1.11 0.24 -0.60 0.66 118.33 122.22 4vub n VAL 20 Ca 0.13 -0.69 -0.38 0.00 -2.04 0.00 0.00 64.34 61.36 4vub n VAL 20 Cb 0.44 0.85 -0.05 0.00 -1.47 0.00 0.00 33.84 33.60 4vub n VAL 20 CO 0.00 0.00 0.00 -1.58 -2.14 0.00 0.00 176.83 173.11 4vub s GLN 21 N -0.52 4.53 0.53 7.34 0.74 -1.16 -4.93 119.66 126.18 4vub s GLN 21 Ca 0.04 1.47 -0.22 0.00 0.05 0.00 0.00 55.36 56.69 4vub s GLN 21 Cb 0.03 -2.86 -0.05 0.00 1.10 0.00 0.00 33.01 31.22 4vub s GLN 21 CO 0.04 0.20 1.38 0.45 -0.55 0.00 0.00 175.29 176.81 4vub s SER 22 N -1.43 5.36 0.00 6.67 0.15 -1.26 -4.05 113.70 119.14 4vub s SER 22 Ca 0.50 2.82 0.22 0.00 0.70 0.00 0.00 55.95 60.19 4vub s SER 22 Cb -0.22 -2.64 1.00 0.00 -1.71 0.00 0.00 66.02 62.45 4vub s SER 22 CO 0.28 -1.51 1.71 0.47 1.20 0.00 0.00 173.24 175.39 4vub n ASP 23 N -0.87 0.00 -0.26 5.45 8.00 -1.26 -2.48 116.55 125.13 4vub n ASP 23 Ca 0.09 0.31 0.11 0.00 0.71 0.00 0.00 54.79 56.01 4vub n ASP 23 Cb 0.44 -0.42 -0.01 0.00 -0.02 0.00 0.00 41.12 41.10 4vub n ASP 23 CO 0.00 0.00 0.00 -0.38 -0.39 0.00 0.00 177.20 176.43 4vub n ILE 24 N -1.42 0.00 -3.26 0.53 2.08 -1.26 -4.83 119.36 111.19 4vub n ILE 24 Ca 0.07 -0.14 -0.42 0.00 0.56 0.00 0.00 62.75 62.83 4vub n ILE 24 Cb 0.23 1.05 -0.08 0.00 -0.75 0.00 0.00 39.64 40.09 4vub n ILE 24 CO 0.00 0.00 0.00 -0.63 0.56 0.00 0.00 176.55 176.48 4vub s ILE 25 N -2.71 5.03 -0.28 1.39 -1.09 -1.04 -5.04 121.20 117.46 4vub s ILE 25 Ca 0.14 0.18 -0.14 0.00 -2.23 0.00 0.00 60.65 58.60 4vub s ILE 25 Cb 0.17 -3.98 -0.04 0.00 -1.58 0.00 0.00 42.46 37.03 4vub s ILE 25 CO 0.69 -0.27 0.34 -0.62 -1.23 0.00 0.00 174.94 173.85 4vub s ASP 26 N 1.79 6.20 -0.41 3.58 2.15 -1.26 -4.81 116.67 123.91 4vub s ASP 26 Ca 0.17 0.19 0.01 0.00 0.43 0.00 0.00 52.55 53.36 4vub s ASP 26 Cb -0.16 -2.19 0.14 0.00 -0.30 0.00 0.00 42.92 40.41 4vub s ASP 26 CO 0.14 -0.17 0.23 0.42 -0.17 0.00 0.00 175.17 175.62 4vub s THR 27 N 2.01 0.94 -0.25 1.71 -4.23 -1.26 -5.10 115.64 109.45 4vub s THR 27 Ca 0.13 -2.27 -0.41 0.00 -1.18 0.00 0.00 61.69 57.96 4vub s THR 27 Cb -0.16 -1.66 -0.17 0.00 1.34 0.00 0.00 72.50 71.85 4vub s THR 27 CO 0.10 -0.94 1.59 -2.65 -0.54 0.00 0.00 174.62 172.19 4vub n PRO 28 N 3.69 0.78 -0.98 3.99 -0.02 -1.26 -1.64 135.00 139.56 4vub n PRO 28 Ca 0.10 0.28 0.00 0.00 -2.02 0.00 0.00 63.50 61.87 4vub n PRO 28 Cb 0.36 -1.90 0.00 0.00 -0.02 0.00 0.00 33.50 31.94 4vub n PRO 28 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 4vub n GLY 29 N 3.67 0.57 3.31 -1.23 0.00 -1.26 -5.00 105.19 105.25 4vub n GLY 29 Ca 0.26 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.18 4vub n GLY 29 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 4vub s ARG 30 N -0.24 1.07 -0.10 1.61 0.52 -0.65 -0.38 118.95 120.78 4vub s ARG 30 Ca 0.00 -1.04 -0.14 0.00 -0.52 0.00 0.00 55.73 54.03 4vub s ARG 30 Cb 0.00 0.39 0.03 0.00 0.52 0.00 0.00 34.95 35.89 4vub s ARG 30 CO 0.00 -0.39 0.36 1.03 0.02 0.00 0.00 175.30 176.32 4vub s ARG 31 N -3.91 0.53 -0.10 3.54 1.81 -0.74 -4.57 118.95 115.49 4vub s ARG 31 Ca 0.11 0.28 -0.25 0.00 -1.72 0.00 0.00 55.73 54.15 4vub s ARG 31 Cb 0.03 0.25 -0.03 0.00 -0.45 0.00 0.00 34.95 34.75 4vub s ARG 31 CO -0.05 -0.10 0.77 1.41 -0.68 0.00 0.00 175.30 176.65 4vub s MET 32 N -0.34 4.38 0.21 3.54 -2.45 -1.26 -0.89 119.30 122.49 4vub s MET 32 Ca -0.05 0.96 0.00 0.00 -1.25 0.00 0.00 55.69 55.36 4vub s MET 32 Cb -0.03 -3.50 -0.05 0.00 1.25 0.00 0.00 34.83 32.50 4vub s MET 32 CO 0.02 -0.11 0.08 0.14 1.05 0.00 0.00 175.02 176.21 4vub s VAL 33 N 1.37 0.37 -0.09 10.11 -7.23 -0.28 -1.56 120.40 123.09 4vub s VAL 33 Ca 0.39 -1.99 0.01 0.00 -1.81 0.00 0.00 61.98 58.58 4vub s VAL 33 Cb -0.18 -2.44 0.02 0.00 0.56 0.00 0.00 36.38 34.34 4vub s VAL 33 CO 0.17 -0.14 -0.10 -0.63 -0.31 0.00 0.00 175.10 174.09 4vub s ILE 34 N -3.88 1.12 0.70 -0.62 1.01 -0.09 -1.74 121.20 117.70 4vub s ILE 34 Ca 0.34 -0.40 -0.14 0.00 0.00 0.00 0.00 60.65 60.45 4vub s ILE 34 Cb 0.07 -1.07 0.02 0.00 0.01 0.00 0.00 42.46 41.49 4vub s ILE 34 CO 0.10 0.37 1.11 -2.84 0.00 0.00 0.00 174.94 173.68 4vub s PRO 35 N 1.21 2.58 -0.13 2.79 0.02 -1.26 -0.40 135.00 139.80 4vub s PRO 35 Ca -0.04 1.35 0.02 0.00 0.02 0.00 0.00 61.00 62.35 4vub s PRO 35 Cb -0.14 -1.92 0.00 0.00 0.02 0.00 0.00 34.50 32.46 4vub s PRO 35 CO -0.03 -1.42 -0.21 -0.51 -0.33 0.00 0.00 177.00 174.51 4vub s LEU 36 N -5.21 2.22 0.03 -5.54 1.43 0.15 -0.95 118.68 110.82 4vub s LEU 36 Ca 0.66 -0.55 0.01 0.00 -1.03 0.00 0.00 54.13 53.22 4vub s LEU 36 Cb -0.20 -1.47 -0.04 0.00 0.03 0.00 0.00 46.19 44.51 4vub s LEU 36 CO 0.46 0.11 0.06 0.00 0.23 0.00 0.00 176.35 177.21 4vub s ALA 37 N 0.66 3.52 0.18 4.21 0.00 -0.33 -4.11 121.76 125.88 4vub s ALA 37 Ca -0.10 -0.94 -0.32 0.00 0.00 0.00 0.00 51.96 50.60 4vub s ALA 37 Cb -0.16 -1.48 -0.11 0.00 0.00 0.00 0.00 23.12 21.37 4vub s ALA 37 CO 0.02 0.70 1.61 -1.12 0.00 0.00 0.00 175.76 176.97 4vub s SER 38 N -1.93 6.52 -0.16 0.00 0.01 -1.26 -0.17 113.70 116.71 4vub s SER 38 Ca 0.24 2.69 0.07 0.00 1.31 0.00 0.00 55.95 60.27 4vub s SER 38 Cb -0.12 -2.60 0.46 0.00 0.21 0.00 0.00 66.02 63.98 4vub s SER 38 CO 0.16 -0.87 1.28 0.00 0.41 0.00 0.00 173.24 174.22 4vub n ALA 39 N 3.97 3.47 -0.04 1.44 0.00 -0.37 -4.38 120.51 124.60 4vub n ALA 39 Ca 0.14 -1.20 -0.12 0.00 0.00 0.00 0.00 53.44 52.26 4vub n ALA 39 Cb 0.37 -1.11 -0.07 0.00 0.00 0.00 0.00 19.45 18.65 4vub n ALA 39 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 4vub h ARG 40 N 2.03 0.21 0.00 0.00 9.65 -1.90 -3.35 114.38 121.03 4vub h ARG 40 Ca 0.06 -0.08 0.00 0.00 -1.10 0.00 0.00 59.98 58.86 4vub h ARG 40 Cb 1.48 -0.01 0.00 0.00 -1.39 0.00 0.00 29.97 30.05 4vub h ARG 40 CO 0.35 0.51 -0.68 1.28 2.80 0.00 0.00 179.97 184.22 4vub n LEU 41 N -4.76 0.34 -4.75 3.80 7.99 -1.26 -5.03 117.00 113.33 4vub n LEU 41 Ca -0.06 -0.38 -0.41 0.00 -0.01 0.00 0.00 56.01 55.14 4vub n LEU 41 Cb 0.24 0.00 -0.02 0.00 -0.11 0.00 0.00 43.42 43.53 4vub n LEU 41 CO 0.36 0.08 1.19 -0.22 -1.51 0.00 0.00 177.39 177.29 4vub s LEU 42 N -2.74 4.36 0.55 2.23 2.96 -1.26 -4.96 118.68 119.83 4vub s LEU 42 Ca 0.02 2.84 -0.21 0.00 -0.22 0.00 0.00 54.13 56.56 4vub s LEU 42 Cb 0.07 -3.63 -0.04 0.00 0.50 0.00 0.00 46.19 43.08 4vub s LEU 42 CO 0.39 -0.83 1.35 -0.44 -1.32 0.00 0.00 176.35 175.50 4vub s SER 43 N 0.42 5.21 0.02 3.68 0.01 -1.26 -4.96 113.70 116.82 4vub s SER 43 Ca 0.61 2.75 0.27 0.00 1.31 0.00 0.00 55.95 60.90 4vub s SER 43 Cb -0.45 -2.63 0.91 0.00 0.21 0.00 0.00 66.02 64.05 4vub s SER 43 CO 0.47 -1.61 1.71 -0.90 0.41 0.00 0.00 173.24 173.31 4vub n ASP 44 N -1.11 0.26 0.25 2.44 5.75 -1.26 -3.81 116.55 119.07 4vub n ASP 44 Ca 0.11 0.21 0.12 0.00 -0.01 0.00 0.00 54.79 55.22 4vub n ASP 44 Cb 0.45 -0.21 0.63 0.00 -1.03 0.00 0.00 41.12 40.96 4vub n ASP 44 CO 0.00 0.00 0.00 0.11 -0.11 0.00 0.00 177.20 177.20 4vub h LYS 45 N 0.00 0.00 -6.70 0.11 6.56 -2.03 -3.45 116.57 111.06 4vub h LYS 45 Ca 0.00 0.00 -0.52 0.00 -1.06 0.00 0.00 60.65 59.07 4vub h LYS 45 Cb 0.52 0.00 0.07 0.00 -0.57 0.00 0.00 32.23 32.25 4vub h LYS 45 CO 0.00 0.16 0.98 0.08 -2.06 0.00 0.00 179.45 178.61 4vub s VAL 46 N -3.99 2.05 -0.23 0.50 1.01 -1.25 -4.89 120.40 113.60 4vub s VAL 46 Ca -0.02 0.04 -0.35 0.00 0.00 0.00 0.00 61.98 61.65 4vub s VAL 46 Cb 0.12 -3.02 -0.11 0.00 0.00 0.00 0.00 36.38 33.36 4vub s VAL 46 CO 0.60 0.00 2.02 -0.24 0.00 0.00 0.00 175.10 177.48 4vub n SER 47 N 3.49 2.78 0.23 3.32 2.88 -1.26 -4.85 113.62 120.20 4vub n SER 47 Ca 0.14 0.69 0.12 0.00 -1.33 0.00 0.00 58.87 58.49 4vub n SER 47 Cb 0.36 -1.32 0.38 0.00 -0.75 0.00 0.00 64.21 62.89 4vub n SER 47 CO 0.00 0.00 0.00 -0.09 -1.23 0.00 0.00 175.04 173.72 4vub h ARG 48 N 10.76 0.00 -0.36 -1.46 2.43 -1.91 0.73 114.38 124.57 4vub h ARG 48 Ca -0.39 0.00 -0.16 0.00 -0.81 0.00 0.00 59.98 58.61 4vub h ARG 48 Cb 1.29 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.84 4vub h ARG 48 CO 0.98 0.13 -0.41 0.93 -1.51 0.00 0.00 179.97 180.09 4vub h GLU 49 N 0.00 0.91 0.06 0.20 3.07 -1.97 -2.62 114.58 114.23 4vub h GLU 49 Ca -0.00 -0.49 -0.28 0.00 -0.50 0.00 0.00 59.36 58.08 4vub h GLU 49 Cb 0.84 0.02 -0.03 0.00 -0.84 0.00 0.00 28.75 28.75 4vub h GLU 49 CO 0.02 1.14 -1.50 1.25 -1.40 0.00 0.00 179.01 178.52 4vub h LEU 50 N 0.73 0.19 -6.95 1.33 5.85 -1.86 -3.30 115.31 111.30 4vub h LEU 50 Ca 0.05 -0.29 -0.61 0.00 0.84 0.00 0.00 57.88 57.87 4vub h LEU 50 Cb 1.01 -0.06 -0.41 0.00 0.37 0.00 0.00 40.66 41.56 4vub h LEU 50 CO 0.10 1.25 -0.66 -0.31 -0.34 0.00 0.00 178.44 178.48 4vub s TYR 51 N -2.63 3.05 0.56 1.25 2.02 0.24 -4.48 117.35 117.36 4vub s TYR 51 Ca -0.06 -3.12 -0.21 0.00 -0.37 0.00 0.00 57.07 53.31 4vub s TYR 51 Cb 0.08 -2.35 -0.05 0.00 -0.40 0.00 0.00 41.96 39.24 4vub s TYR 51 CO 0.83 -0.61 1.21 -2.30 -1.57 0.00 0.00 175.55 173.11 4vub n PRO 52 N 2.20 1.36 -3.81 -1.71 -0.02 -0.99 -4.39 135.00 127.64 4vub n PRO 52 Ca 0.21 0.51 -0.36 0.00 -2.02 0.00 0.00 63.50 61.84 4vub n PRO 52 Cb 0.37 -2.40 -0.10 0.00 -0.02 0.00 0.00 33.50 31.35 4vub n PRO 52 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 4vub s VAL 53 N -1.36 4.92 0.37 -1.45 1.01 -1.26 -1.01 120.40 121.62 4vub s VAL 53 Ca 0.73 0.02 0.08 0.00 0.00 0.00 0.00 61.98 62.81 4vub s VAL 53 Cb -0.43 -3.27 -0.07 0.00 0.00 0.00 0.00 36.38 32.61 4vub s VAL 53 CO 0.48 0.38 -0.03 0.68 0.00 0.00 0.00 175.10 176.62 4vub s VAL 54 N 0.95 1.97 -0.14 2.92 -7.23 0.55 -4.94 120.40 114.48 4vub s VAL 54 Ca 0.05 -2.08 0.00 0.00 -1.81 0.00 0.00 61.98 58.14 4vub s VAL 54 Cb -0.14 -2.81 0.02 0.00 0.56 0.00 0.00 36.38 34.02 4vub s VAL 54 CO 0.03 -0.10 -0.13 -1.00 -0.31 0.00 0.00 175.10 173.59 4vub s HIS 55 N -2.76 2.04 -0.04 2.82 3.76 -1.26 -0.44 115.29 119.40 4vub s HIS 55 Ca 0.34 -1.12 -0.04 0.00 -0.15 0.00 0.00 55.06 54.09 4vub s HIS 55 Cb 0.07 -1.52 0.01 0.00 1.11 0.00 0.00 32.58 32.25 4vub s HIS 55 CO 0.17 -0.63 0.11 0.42 -0.85 0.00 0.00 174.74 173.96 4vub s ILE 56 N 1.49 -0.00 -1.47 0.60 1.01 -0.75 -4.89 121.20 117.18 4vub s ILE 56 Ca 0.04 0.01 -0.07 0.00 0.00 0.00 0.00 60.65 60.63 4vub s ILE 56 Cb -0.13 -0.16 0.02 0.00 0.01 0.00 0.00 42.46 42.20 4vub s ILE 56 CO -0.10 0.00 0.78 0.61 0.00 0.00 0.00 174.94 176.24 4vub n GLY 57 N 3.07 -0.52 2.50 6.18 0.00 -1.26 -2.03 105.19 113.13 4vub n GLY 57 Ca -0.13 0.17 -0.18 0.00 0.00 0.00 0.00 46.02 45.88 4vub n GLY 57 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 4vub n ASP 58 N -2.65 -5.19 -4.24 1.61 8.00 -1.26 -4.98 116.55 107.84 4vub n ASP 58 Ca -0.05 0.38 -0.13 0.00 0.71 0.00 0.00 54.79 55.69 4vub n ASP 58 Cb 0.59 -4.27 -0.10 0.00 -0.02 0.00 0.00 41.12 37.31 4vub n ASP 58 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 4vub s GLU 59 N -3.73 1.13 -0.09 -1.24 2.02 -0.86 -5.16 118.70 110.77 4vub s GLU 59 Ca 0.00 -1.55 -0.09 0.00 0.02 0.00 0.00 54.97 53.35 4vub s GLU 59 Cb 0.00 -0.22 -0.04 0.00 0.10 0.00 0.00 34.13 33.97 4vub s GLU 59 CO 0.00 -0.16 0.20 -1.12 0.02 0.00 0.00 175.26 174.20 4vub s SER 60 N -3.18 6.49 0.06 -0.19 0.01 -1.26 -1.81 113.70 113.82 4vub s SER 60 Ca 0.25 0.58 0.04 0.00 1.31 0.00 0.00 55.95 58.14 4vub s SER 60 Cb 0.06 -2.11 -0.03 0.00 0.21 0.00 0.00 66.02 64.15 4vub s SER 60 CO 0.05 0.38 -0.13 0.26 0.41 0.00 0.00 173.24 174.21 4vub s TRP 61 N -1.00 1.09 -0.20 2.43 0.52 0.41 -1.24 118.94 120.95 4vub s TRP 61 Ca 0.17 -0.46 -0.06 0.00 0.02 0.00 0.00 56.10 55.77 4vub s TRP 61 Cb -0.13 -0.62 -0.03 0.00 -1.15 0.00 0.00 33.47 31.54 4vub s TRP 61 CO 0.06 0.02 0.03 1.03 0.02 0.00 0.00 176.95 178.12 4vub s ARG 62 N -1.65 3.77 -0.34 4.98 1.81 0.76 -0.33 118.95 127.95 4vub s ARG 62 Ca -0.03 -0.45 -0.29 0.00 -1.72 0.00 0.00 55.73 53.24 4vub s ARG 62 Cb -0.10 -3.16 0.00 0.00 -0.45 0.00 0.00 34.95 31.25 4vub s ARG 62 CO 0.02 0.10 1.34 1.41 -0.68 0.00 0.00 175.30 177.49 4vub s MET 63 N 0.80 3.79 -1.46 3.54 -2.45 -0.18 -1.19 119.30 122.14 4vub s MET 63 Ca 0.02 1.12 -0.12 0.00 -1.25 0.00 0.00 55.69 55.45 4vub s MET 63 Cb -0.14 -3.93 0.03 0.00 1.25 0.00 0.00 34.83 32.04 4vub s MET 63 CO 0.02 -1.29 2.33 -1.33 1.05 0.00 0.00 175.02 175.80 4vub n MET 64 N 7.61 3.18 -0.30 4.11 0.00 -0.12 -4.26 117.12 127.34 4vub n MET 64 Ca 0.15 -2.68 0.13 0.00 0.00 0.00 0.00 57.70 55.30 4vub n MET 64 Cb 0.47 -3.12 0.28 0.00 0.00 0.00 0.00 33.22 30.85 4vub n MET 64 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 175.97 177.12 4vub h THR 65 N 3.72 0.23 0.00 2.03 2.02 -1.83 0.18 112.91 119.26 4vub h THR 65 Ca 0.61 -0.04 0.00 0.00 0.77 0.00 0.00 66.41 67.75 4vub h THR 65 Cb 0.56 0.09 0.00 0.00 -1.74 0.00 0.00 68.15 67.05 4vub h THR 65 CO 1.82 0.02 0.00 0.35 0.37 0.00 0.00 175.52 178.09 4vub n THR 66 N -5.31 0.00 -1.06 3.16 -2.24 -1.26 -2.50 114.28 105.07 4vub n THR 66 Ca 0.21 0.00 0.06 0.00 -2.27 0.00 0.00 64.05 62.06 4vub n THR 66 Cb 0.70 -0.49 0.25 0.00 -2.10 0.00 0.00 70.33 68.69 4vub n THR 66 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 4vub n ASP 67 N -0.90 3.71 -4.72 3.42 9.92 0.64 -5.03 116.55 123.60 4vub n ASP 67 Ca 0.15 -3.13 -0.42 0.00 -0.53 0.00 0.00 54.79 50.87 4vub n ASP 67 Cb 0.07 -0.56 -0.00 0.00 -0.64 0.00 0.00 41.12 39.98 4vub n ASP 67 CO 0.00 0.00 0.00 0.80 0.13 0.00 0.00 177.20 178.13 4vub n MET 68 N -0.60 2.30 -3.52 -1.24 1.56 -1.04 -4.53 117.12 110.05 4vub n MET 68 Ca 0.24 0.81 -0.08 0.00 -0.27 0.00 0.00 57.70 58.39 4vub n MET 68 Cb 0.93 -2.44 -0.02 0.00 2.15 0.00 0.00 33.22 33.84 4vub n MET 68 CO 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 175.97 175.24 4vub s ALA 69 N -1.08 -1.86 0.29 -5.12 0.00 -0.71 -5.01 121.76 108.27 4vub s ALA 69 Ca 0.55 1.12 -0.12 0.00 0.00 0.00 0.00 51.96 53.51 4vub s ALA 69 Cb -0.54 0.29 -0.08 0.00 0.00 0.00 0.00 23.12 22.79 4vub s ALA 69 CO 0.63 -0.66 0.65 -1.54 0.00 0.00 0.00 175.76 174.84 4vub s SER 70 N -2.37 6.67 0.02 0.00 1.04 -1.26 -1.13 113.70 116.66 4vub s SER 70 Ca 0.05 1.08 0.04 0.00 0.48 0.00 0.00 55.95 57.60 4vub s SER 70 Cb -0.01 -2.29 -0.02 0.00 0.10 0.00 0.00 66.02 63.80 4vub s SER 70 CO -0.08 -0.17 -0.13 0.68 0.98 0.00 0.00 173.24 174.53 4vub s VAL 71 N -1.96 0.99 0.44 5.02 -7.23 -0.07 -4.92 120.40 112.67 4vub s VAL 71 Ca 0.50 -0.80 -0.23 0.00 -1.81 0.00 0.00 61.98 59.65 4vub s VAL 71 Cb -0.11 -0.88 -0.08 0.00 0.56 0.00 0.00 36.38 35.87 4vub s VAL 71 CO 0.21 0.08 1.08 -2.16 -0.31 0.00 0.00 175.10 174.00 4vub s PRO 72 N -0.82 3.94 0.66 4.82 0.04 -1.26 -1.80 135.00 140.58 4vub s PRO 72 Ca 0.02 1.54 0.43 0.00 0.04 0.00 0.00 61.00 63.03 4vub s PRO 72 Cb -0.07 -2.37 2.36 0.00 0.04 0.00 0.00 34.50 34.46 4vub s PRO 72 CO 0.01 -0.34 2.36 0.28 0.04 0.00 0.00 177.00 179.34 4vub h VAL 73 N 1.91 0.05 0.00 -0.36 2.07 -1.06 -1.69 116.25 117.18 4vub h VAL 73 Ca -0.49 -0.02 -0.02 0.00 0.82 0.00 0.00 66.70 66.99 4vub h VAL 73 Cb 1.23 1.02 -0.00 0.00 -1.52 0.00 0.00 31.29 32.01 4vub h VAL 73 CO 0.61 0.00 -0.10 0.77 0.02 0.00 0.00 177.57 178.87 4vub h SER 74 N 0.00 0.00 0.12 0.57 4.64 -1.91 -2.14 113.55 114.83 4vub h SER 74 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 4vub h SER 74 Cb 0.02 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.11 4vub h SER 74 CO 0.00 0.10 -0.38 0.55 -0.87 0.00 0.00 176.83 176.23 4vub n VAL 75 N -4.02 0.00 -2.29 0.95 3.14 -0.64 -4.86 118.33 110.61 4vub n VAL 75 Ca -0.02 -0.18 -0.43 0.00 -2.96 0.00 0.00 64.34 60.74 4vub n VAL 75 Cb 0.18 0.80 -0.02 0.00 -1.06 0.00 0.00 33.84 33.74 4vub n VAL 75 CO 0.00 0.00 0.00 -0.63 -6.46 0.00 0.00 176.83 169.74 4vub s ILE 76 N -2.51 3.83 0.00 1.55 1.01 -0.81 -0.19 121.20 124.09 4vub s ILE 76 Ca 0.21 0.85 0.00 0.00 0.00 0.00 0.00 60.65 61.71 4vub s ILE 76 Cb 0.19 -4.10 0.00 0.00 0.01 0.00 0.00 42.46 38.55 4vub s ILE 76 CO 0.55 -0.69 0.00 0.61 0.00 0.00 0.00 174.94 175.42 4vub n GLY 77 N 5.11 0.99 3.76 6.18 0.00 -0.08 -4.83 105.19 116.32 4vub n GLY 77 Ca 0.18 -1.70 -0.38 0.00 0.00 0.00 0.00 46.02 44.11 4vub n GLY 77 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 4vub s GLU 78 N 1.48 3.49 -0.06 1.61 8.01 -1.26 -4.53 118.70 127.44 4vub s GLU 78 Ca 0.00 2.14 -0.27 0.00 0.01 0.00 0.00 54.97 56.85 4vub s GLU 78 Cb 0.00 -2.43 -0.03 0.00 -4.31 0.00 0.00 34.13 27.37 4vub s GLU 78 CO 0.00 -0.88 0.88 -2.00 0.01 0.00 0.00 175.26 173.28 4vub s GLU 79 N -2.69 4.47 -0.04 1.61 2.12 -1.26 -2.00 118.70 120.91 4vub s GLU 79 Ca 0.66 1.21 0.12 0.00 0.36 0.00 0.00 54.97 57.32 4vub s GLU 79 Cb -0.38 -3.48 -0.19 0.00 0.26 0.00 0.00 34.13 30.34 4vub s GLU 79 CO 0.46 -0.09 0.23 1.33 -0.54 0.00 0.00 175.26 176.64 4vub n VAL 80 N 4.08 0.17 -3.81 3.70 0.24 0.63 -4.97 118.33 118.36 4vub n VAL 80 Ca 0.04 -0.33 -0.05 0.00 -2.04 0.00 0.00 64.34 61.96 4vub n VAL 80 Cb 0.50 0.02 -0.00 0.00 -1.47 0.00 0.00 33.84 32.89 4vub n VAL 80 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 4vub s ALA 81 N -2.75 -1.41 -0.11 2.33 0.00 -1.19 -4.99 121.76 113.64 4vub s ALA 81 Ca -0.05 -0.21 0.01 0.00 0.00 0.00 0.00 51.96 51.71 4vub s ALA 81 Cb 0.07 0.71 0.02 0.00 0.00 0.00 0.00 23.12 23.92 4vub s ALA 81 CO 0.52 -1.04 -0.12 0.34 0.00 0.00 0.00 175.76 175.46 4vub s ASP 82 N -3.06 2.28 -0.21 0.00 -1.08 -1.26 -0.34 116.67 112.99 4vub s ASP 82 Ca 0.15 -0.37 0.15 0.00 -0.52 0.00 0.00 52.55 51.96 4vub s ASP 82 Cb -0.03 -0.97 0.64 0.00 -1.46 0.00 0.00 42.92 41.10 4vub s ASP 82 CO 0.05 -0.05 1.56 0.18 0.52 0.00 0.00 175.17 177.44 4vub n LEU 83 N 4.52 4.65 0.29 -1.34 4.77 0.11 -4.64 117.00 125.37 4vub n LEU 83 Ca -0.17 -3.03 0.14 0.00 -0.03 0.00 0.00 56.01 52.91 4vub n LEU 83 Cb 0.51 -0.61 0.86 0.00 -2.33 0.00 0.00 43.42 41.85 4vub n LEU 83 CO 0.21 0.69 1.12 0.77 -1.33 0.00 0.00 177.39 178.84 4vub h SER 84 N 2.55 0.00 0.53 -1.43 4.64 -1.90 0.09 113.55 118.04 4vub h SER 84 Ca 0.03 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.35 4vub h SER 84 Cb 1.69 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.78 4vub h SER 84 CO 0.35 0.00 0.00 0.00 -0.87 0.00 0.00 176.83 176.31 4vub n HIS 85 N -3.98 0.11 -0.95 4.77 1.44 -1.26 -1.94 115.22 113.40 4vub n HIS 85 Ca -0.03 0.04 0.08 0.00 -2.01 0.00 0.00 57.72 55.81 4vub n HIS 85 Cb 0.09 -0.57 0.26 0.00 0.12 0.00 0.00 29.99 29.88 4vub n HIS 85 CO 0.00 0.00 0.00 0.54 -2.81 0.00 0.00 176.34 174.07 4vub n ARG 86 N -1.60 2.93 -0.33 -1.40 5.12 0.02 -4.72 116.66 116.67 4vub n ARG 86 Ca 0.03 -2.81 0.13 0.00 -1.93 0.00 0.00 57.85 53.27 4vub n ARG 86 Cb 0.18 -1.82 0.31 0.00 -1.16 0.00 0.00 32.46 29.97 4vub n ARG 86 CO 0.00 0.00 0.00 1.49 -1.93 0.00 0.00 177.63 177.19 4vub h GLU 87 N 1.82 0.61 -0.02 5.56 4.22 -1.44 -1.25 114.58 124.08 4vub h GLU 87 Ca 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 59.36 59.40 4vub h GLU 87 Cb 1.41 -0.14 -0.00 0.00 0.50 0.00 0.00 28.75 30.52 4vub h GLU 87 CO 0.21 0.41 0.01 -0.97 -2.18 0.00 0.00 179.01 176.49 4vub h ASN 88 N 0.63 0.02 -0.01 1.04 -0.73 -1.85 0.12 115.58 114.79 4vub h ASN 88 Ca 0.56 -0.01 -0.11 0.00 1.87 0.00 0.00 56.30 58.61 4vub h ASN 88 Cb 0.94 -0.00 -0.01 0.00 0.27 0.00 0.00 38.32 39.52 4vub h ASN 88 CO -0.42 0.02 -0.34 0.44 -0.37 0.00 0.00 177.43 176.76 4vub h ASP 89 N 0.01 0.51 -0.17 1.15 3.32 -1.79 -1.69 116.42 117.76 4vub h ASP 89 Ca 0.01 -0.20 -0.04 0.00 0.02 0.00 0.00 57.03 56.82 4vub h ASP 89 Cb 0.01 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 39.41 4vub h ASP 89 CO -0.00 0.81 -0.03 0.40 -1.72 0.00 0.00 179.24 178.70 4vub h ILE 90 N 0.42 1.28 -0.15 0.35 2.04 -1.06 -1.95 117.51 118.45 4vub h ILE 90 Ca 0.05 -0.98 0.01 0.00 1.00 0.00 0.00 64.86 64.94 4vub h ILE 90 Cb 0.80 1.59 -0.02 0.00 -0.74 0.00 0.00 36.82 38.45 4vub h ILE 90 CO 0.06 0.29 0.05 0.50 0.00 0.00 0.00 178.15 179.06 4vub h LYS 91 N 0.04 0.13 -1.00 2.37 3.64 -0.71 -2.11 116.57 118.92 4vub h LYS 91 Ca 0.04 -0.01 0.02 0.00 -1.27 0.00 0.00 60.65 59.43 4vub h LYS 91 Cb 0.46 -0.03 -0.05 0.00 -0.41 0.00 0.00 32.23 32.20 4vub h LYS 91 CO 0.02 0.08 0.66 -0.91 -2.27 0.00 0.00 179.45 177.03 4vub h ASN 92 N 0.13 1.14 -0.25 4.20 2.35 -1.28 -1.48 115.58 120.39 4vub h ASN 92 Ca 0.06 -0.02 -0.04 0.00 -0.55 0.00 0.00 56.30 55.75 4vub h ASN 92 Cb 0.04 -0.28 -0.01 0.00 0.05 0.00 0.00 38.32 38.12 4vub h ASN 92 CO -0.06 0.81 -0.00 0.00 -1.65 0.00 0.00 177.43 176.52 4vub h ALA 93 N 1.39 0.33 0.11 -0.83 0.00 -1.08 -0.97 119.26 118.21 4vub h ALA 93 Ca 0.38 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 55.06 4vub h ALA 93 Cb -0.11 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.59 4vub h ALA 93 CO -0.09 0.07 -0.05 0.82 0.00 0.00 0.00 179.25 179.99 4vub h ILE 94 N 0.21 0.92 -0.93 0.00 2.04 -1.20 -2.09 117.51 116.47 4vub h ILE 94 Ca 0.07 -0.13 0.03 0.00 1.00 0.00 0.00 64.86 65.84 4vub h ILE 94 Cb 0.41 1.00 -0.05 0.00 -0.74 0.00 0.00 36.82 37.44 4vub h ILE 94 CO 0.01 0.03 0.61 0.78 0.00 0.00 0.00 178.15 179.58 4vub h ASN 95 N -0.21 1.02 -0.81 1.72 2.35 -1.26 -2.37 115.58 116.02 4vub h ASN 95 Ca -0.02 -0.01 0.00 0.00 -0.55 0.00 0.00 56.30 55.73 4vub h ASN 95 Cb 0.17 -0.23 -0.04 0.00 0.05 0.00 0.00 38.32 38.26 4vub h ASN 95 CO 0.03 0.70 0.51 0.25 -1.65 0.00 0.00 177.43 177.26 4vub h LEU 96 N 1.19 0.95 -0.97 1.61 5.85 -0.98 0.51 115.31 123.47 4vub h LEU 96 Ca 0.37 -0.05 0.08 0.00 0.84 0.00 0.00 57.88 59.12 4vub h LEU 96 Cb -0.01 -0.24 -0.07 0.00 0.37 0.00 0.00 40.66 40.71 4vub h LEU 96 CO -0.12 0.72 0.61 -0.03 -0.34 0.00 0.00 178.44 179.28 4vub h MET 97 N 1.10 1.05 0.07 1.25 4.05 -0.83 -0.11 114.93 121.51 4vub h MET 97 Ca 0.29 -0.06 -0.32 0.00 -0.28 0.00 0.00 59.70 59.32 4vub h MET 97 Cb -0.08 -0.24 -0.03 0.00 -0.80 0.00 0.00 31.60 30.46 4vub h MET 97 CO -0.06 0.70 -1.79 1.19 0.23 0.00 0.00 176.91 177.17 4vub n PHE 98 N -4.56 1.04 0.15 1.39 3.72 -1.09 -4.63 117.46 113.48 4vub n PHE 98 Ca 0.15 0.30 0.07 0.00 -0.05 0.00 0.00 57.45 57.92 4vub n PHE 98 Cb 0.22 -1.12 0.12 0.00 -0.94 0.00 0.00 39.48 37.76 4vub n PHE 98 CO 0.00 0.00 0.00 0.91 -0.05 0.00 0.00 176.76 177.62 4vub n TRP 99 N -3.85 0.29 -4.59 1.38 7.02 0.15 -5.10 117.44 112.74 4vub n TRP 99 Ca -0.34 -0.26 0.00 0.00 -1.02 0.00 0.00 57.50 55.88 4vub n TRP 99 Cb 0.91 -0.01 0.00 0.00 -2.42 0.00 0.00 31.31 29.79 4vub n TRP 99 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 177.69 176.08 4vub n GLY 100 N 0.74 -0.34 0.00 6.99 0.00 -0.06 -4.97 105.19 107.56 4vub n GLY 100 Ca 0.11 -1.06 0.00 0.00 0.00 0.00 0.00 46.02 45.07 4vub n GLY 100 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83