#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bxr s GLN 2 N 0.00 3.32 -0.17 0.54 0.74 -1.26 -5.10 119.66 117.73 3bxr s GLN 2 Ca 0.00 -0.68 -0.00 0.00 0.05 0.00 0.00 55.36 54.73 3bxr s GLN 2 Cb 0.00 -2.78 0.00 0.00 1.10 0.00 0.00 33.01 31.33 3bxr s GLN 2 CO 0.00 -0.02 -0.14 0.42 -0.55 0.00 0.00 175.29 175.00 3bxr s ILE 3 N 0.96 2.67 0.77 -2.34 1.01 -1.26 -5.12 121.20 117.90 3bxr s ILE 3 Ca -0.02 -0.76 -0.09 0.00 0.00 0.00 0.00 60.65 59.79 3bxr s ILE 3 Cb -0.15 -2.14 0.09 0.00 0.01 0.00 0.00 42.46 40.27 3bxr s ILE 3 CO -0.01 0.51 1.10 0.42 0.00 0.00 0.00 174.94 176.96 3bxr s THR 4 N 0.99 2.15 -0.20 2.92 -4.23 -1.26 -5.04 115.64 110.98 3bxr s THR 4 Ca -0.02 -0.19 0.14 0.00 -1.18 0.00 0.00 61.69 60.44 3bxr s THR 4 Cb -0.15 -2.96 0.41 0.00 1.34 0.00 0.00 72.50 71.14 3bxr s THR 4 CO -0.03 0.00 1.27 0.18 -0.54 0.00 0.00 174.62 175.51 3bxr n LEU 5 N -3.15 3.04 0.23 4.79 4.77 -1.26 -4.59 117.00 120.82 3bxr n LEU 5 Ca 0.10 -3.53 0.10 0.00 -0.03 0.00 0.00 56.01 52.64 3bxr n LEU 5 Cb 0.60 -0.52 0.52 0.00 -2.33 0.00 0.00 43.42 41.69 3bxr n LEU 5 CO 0.52 1.08 0.83 -0.50 -1.33 0.00 0.00 177.39 177.99 3bxr h TRP 6 N 0.79 0.00 -2.59 -1.77 4.06 -2.07 -3.43 115.95 110.94 3bxr h TRP 6 Ca 0.05 0.00 -0.50 0.00 2.06 0.00 0.00 58.89 60.49 3bxr h TRP 6 Cb 1.19 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.21 3bxr h TRP 6 CO 0.56 0.23 -0.66 0.15 -3.56 0.00 0.00 178.44 175.15 3bxr s LYS 7 N -3.87 1.59 0.26 0.49 1.02 -1.26 -5.10 119.74 112.87 3bxr s LYS 7 Ca -0.01 -1.82 -0.30 0.00 0.02 0.00 0.00 55.97 53.86 3bxr s LYS 7 Cb 0.12 -1.17 -0.11 0.00 -0.52 0.00 0.00 37.83 36.15 3bxr s LYS 7 CO 0.63 0.01 1.59 1.03 -0.92 0.00 0.00 175.35 177.69 3bxr s ARG 8 N -3.74 4.16 -1.27 1.68 0.52 -1.26 -4.85 118.95 114.18 3bxr s ARG 8 Ca 0.31 2.52 -0.17 0.00 -0.52 0.00 0.00 55.73 57.86 3bxr s ARG 8 Cb 0.04 -3.06 0.01 0.00 0.52 0.00 0.00 34.95 32.46 3bxr s ARG 8 CO 0.13 -0.61 1.99 -0.35 0.02 0.00 0.00 175.30 176.48 3bxr n PRO 9 N 2.66 2.62 -3.40 3.54 -0.04 -1.26 -4.93 135.00 134.19 3bxr n PRO 9 Ca 0.10 -2.69 -0.38 0.00 -0.04 0.00 0.00 63.50 60.48 3bxr n PRO 9 Cb 0.38 -3.35 -0.06 0.00 -0.04 0.00 0.00 33.50 30.43 3bxr n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3bxr s LEU 10 N 3.67 4.48 0.06 1.53 1.43 -1.26 -1.51 118.68 127.09 3bxr s LEU 10 Ca 0.53 1.07 -0.01 0.00 -1.03 0.00 0.00 54.13 54.70 3bxr s LEU 10 Cb 0.09 -2.72 -0.04 0.00 0.03 0.00 0.00 46.19 43.55 3bxr s LEU 10 CO 0.02 0.28 -0.02 0.68 0.23 0.00 0.00 176.35 177.54 3bxr s VAL 11 N -0.97 0.25 0.04 -1.59 -7.23 -0.27 -4.93 120.40 105.70 3bxr s VAL 11 Ca 0.26 -1.83 -0.22 0.00 -1.81 0.00 0.00 61.98 58.38 3bxr s VAL 11 Cb -0.18 -1.59 -0.06 0.00 0.56 0.00 0.00 36.38 35.11 3bxr s VAL 11 CO 0.15 -0.93 0.67 -0.89 -0.31 0.00 0.00 175.10 173.79 3bxr s THR 12 N -3.91 4.76 0.25 5.32 2.01 -1.26 -0.78 115.64 122.03 3bxr s THR 12 Ca 0.09 1.42 0.08 0.00 0.31 0.00 0.00 61.69 63.59 3bxr s THR 12 Cb 0.08 -4.01 -0.05 0.00 0.01 0.00 0.00 72.50 68.53 3bxr s THR 12 CO -0.08 0.44 -0.11 0.27 -0.69 0.00 0.00 174.62 174.44 3bxr s ILE 13 N -0.40 1.79 -0.10 1.82 -4.36 0.76 -4.66 121.20 116.05 3bxr s ILE 13 Ca 0.34 -2.19 0.03 0.00 -0.26 0.00 0.00 60.65 58.56 3bxr s ILE 13 Cb -0.20 -2.28 0.01 0.00 1.25 0.00 0.00 42.46 41.24 3bxr s ILE 13 CO 0.20 -0.42 -0.18 -0.60 0.24 0.00 0.00 174.94 174.18 3bxr s ARG 14 N -3.67 2.41 -0.07 0.37 3.52 -0.47 -1.46 118.95 119.57 3bxr s ARG 14 Ca 0.27 -0.65 -0.04 0.00 -0.13 0.00 0.00 55.73 55.19 3bxr s ARG 14 Cb 0.01 -1.93 0.04 0.00 -1.56 0.00 0.00 34.95 31.51 3bxr s ARG 14 CO 0.10 0.05 0.17 -1.50 -0.81 0.00 0.00 175.30 173.31 3bxr s ILE 15 N 0.66 -0.04 -1.98 4.11 2.07 0.31 -1.69 121.20 124.64 3bxr s ILE 15 Ca -0.13 0.15 0.00 0.00 -1.41 0.00 0.00 60.65 59.26 3bxr s ILE 15 Cb -0.16 -0.26 0.00 0.00 0.13 0.00 0.00 42.46 42.16 3bxr s ILE 15 CO 0.04 0.06 0.00 0.61 -1.91 0.00 0.00 174.94 173.74 3bxr n GLY 16 N 4.06 1.60 1.82 1.50 0.00 -1.26 -1.06 105.19 111.84 3bxr n GLY 16 Ca -0.24 -0.10 0.00 0.00 0.00 0.00 0.00 46.02 45.68 3bxr n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3bxr n GLY 17 N -0.67 1.25 3.69 -0.02 0.00 -1.26 -5.03 105.19 103.16 3bxr n GLY 17 Ca -0.19 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.53 3bxr n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3bxr s GLN 18 N -0.39 2.56 0.01 1.61 -1.52 -0.23 -5.08 119.66 116.62 3bxr s GLN 18 Ca 0.00 -0.87 -0.15 0.00 -1.95 0.00 0.00 55.36 52.40 3bxr s GLN 18 Cb 0.00 -2.53 -0.06 0.00 -0.22 0.00 0.00 33.01 30.20 3bxr s GLN 18 CO 0.00 0.53 0.42 -0.51 -0.25 0.00 0.00 175.29 175.48 3bxr s LEU 19 N -2.43 4.47 0.07 2.90 1.43 -1.26 -0.53 118.68 123.34 3bxr s LEU 19 Ca 0.26 0.98 -0.10 0.00 -1.03 0.00 0.00 54.13 54.24 3bxr s LEU 19 Cb -0.11 -2.65 0.01 0.00 0.03 0.00 0.00 46.19 43.47 3bxr s LEU 19 CO 0.19 0.31 0.23 -0.54 0.23 0.00 0.00 176.35 176.77 3bxr s LYS 20 N -1.14 0.82 -0.15 1.70 1.02 -0.54 -4.99 119.74 116.46 3bxr s LYS 20 Ca 0.25 -0.78 -0.09 0.00 0.02 0.00 0.00 55.97 55.37 3bxr s LYS 20 Cb -0.17 0.34 -0.05 0.00 -0.52 0.00 0.00 37.83 37.44 3bxr s LYS 20 CO 0.14 -0.26 0.17 -1.21 -0.92 0.00 0.00 175.35 173.27 3bxr s GLU 21 N -3.32 3.85 0.02 1.68 0.41 -1.26 -0.17 118.70 119.92 3bxr s GLU 21 Ca 0.01 -0.11 -0.02 0.00 -0.41 0.00 0.00 54.97 54.44 3bxr s GLU 21 Cb 0.02 -3.31 -0.02 0.00 -1.78 0.00 0.00 34.13 29.05 3bxr s GLU 21 CO -0.08 0.53 0.01 0.00 -0.49 0.00 0.00 175.26 175.23 3bxr s ALA 22 N -0.32 0.07 -0.21 5.21 0.00 0.04 -4.44 121.76 122.11 3bxr s ALA 22 Ca 0.13 -0.59 -0.20 0.00 0.00 0.00 0.00 51.96 51.31 3bxr s ALA 22 Cb -0.12 0.17 -0.03 0.00 0.00 0.00 0.00 23.12 23.14 3bxr s ALA 22 CO 0.02 -0.21 0.58 -1.17 0.00 0.00 0.00 175.76 174.98 3bxr s LEU 23 N -1.70 4.13 -0.45 0.00 2.96 0.47 -1.12 118.68 122.98 3bxr s LEU 23 Ca -0.12 0.73 -0.29 0.00 -0.22 0.00 0.00 54.13 54.24 3bxr s LEU 23 Cb -0.07 -2.79 0.01 0.00 0.50 0.00 0.00 46.19 43.84 3bxr s LEU 23 CO -0.02 -0.25 1.40 -0.76 -1.32 0.00 0.00 176.35 175.41 3bxr s LEU 24 N 1.89 3.54 -0.42 -0.68 1.43 -0.57 -0.60 118.68 123.27 3bxr s LEU 24 Ca 0.26 0.69 0.01 0.00 -1.03 0.00 0.00 54.13 54.05 3bxr s LEU 24 Cb -0.16 -3.43 0.11 0.00 0.03 0.00 0.00 46.19 42.75 3bxr s LEU 24 CO 0.10 -1.49 0.18 0.21 0.23 0.00 0.00 176.35 175.57 3bxr s ASN 25 N 4.01 4.96 0.05 2.29 3.04 -0.18 -4.78 114.94 124.33 3bxr s ASN 25 Ca 0.59 -2.29 0.18 0.00 0.04 0.00 0.00 52.86 51.38 3bxr s ASN 25 Cb -0.13 -1.74 0.74 0.00 -1.54 0.00 0.00 41.25 38.59 3bxr s ASN 25 CO 0.31 -0.43 1.56 0.35 -3.04 0.00 0.00 177.10 175.85 3bxr n THR 26 N 4.17 0.87 0.28 -5.21 -2.24 -1.26 -2.16 114.28 108.73 3bxr n THR 26 Ca 0.02 0.21 0.07 0.00 -2.27 0.00 0.00 64.05 62.09 3bxr n THR 26 Cb 0.40 -0.98 0.23 0.00 -2.10 0.00 0.00 70.33 67.88 3bxr n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3bxr n GLY 27 N 0.16 1.58 3.17 3.38 0.00 -1.26 -4.86 105.19 107.34 3bxr n GLY 27 Ca 0.04 -0.55 -0.31 0.00 0.00 0.00 0.00 46.02 45.19 3bxr n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3bxr s ALA 28 N -1.54 2.09 0.19 4.61 0.00 -0.92 -4.99 121.76 121.20 3bxr s ALA 28 Ca 0.34 -0.96 -0.04 0.00 0.00 0.00 0.00 51.96 51.30 3bxr s ALA 28 Cb 0.20 -0.87 0.11 0.00 0.00 0.00 0.00 23.12 22.56 3bxr s ALA 28 CO 0.19 0.10 1.51 -0.44 0.00 0.00 0.00 175.76 177.13 3bxr h ASP 29 N 7.06 0.65 -1.79 0.00 3.32 -1.89 0.84 116.42 124.61 3bxr h ASP 29 Ca -0.27 -0.33 -0.60 0.00 0.02 0.00 0.00 57.03 55.85 3bxr h ASP 29 Cb 1.21 -0.19 -0.11 0.00 0.22 0.00 0.00 39.33 40.46 3bxr h ASP 29 CO 0.51 1.05 -0.60 -1.81 -1.72 0.00 0.00 179.24 176.67 3bxr s ASP 30 N -6.91 4.10 -0.22 6.45 1.01 -1.26 -2.93 116.67 116.92 3bxr s ASP 30 Ca -0.08 -1.12 -0.09 0.00 0.71 0.00 0.00 52.55 51.97 3bxr s ASP 30 Cb 0.11 -0.47 -0.05 0.00 1.01 0.00 0.00 42.92 43.53 3bxr s ASP 30 CO 0.84 -0.35 0.12 -0.89 0.21 0.00 0.00 175.17 175.11 3bxr s THR 31 N -2.59 5.12 -0.11 -1.27 2.01 -1.26 -3.32 115.64 114.22 3bxr s THR 31 Ca 0.36 0.09 0.01 0.00 0.31 0.00 0.00 61.69 62.46 3bxr s THR 31 Cb 0.03 -3.36 0.02 0.00 0.01 0.00 0.00 72.50 69.21 3bxr s THR 31 CO 0.19 0.39 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.72 3bxr s VAL 32 N 0.79 1.20 0.03 3.82 1.01 -0.40 -0.82 120.40 126.04 3bxr s VAL 32 Ca 0.06 -0.44 0.06 0.00 0.00 0.00 0.00 61.98 61.67 3bxr s VAL 32 Cb -0.13 -1.16 -0.03 0.00 0.00 0.00 0.00 36.38 35.06 3bxr s VAL 32 CO 0.02 0.39 -0.16 -0.63 0.00 0.00 0.00 175.10 174.72 3bxr s ILE 33 N 1.33 2.94 0.84 2.22 -1.09 0.13 -0.25 121.20 127.32 3bxr s ILE 33 Ca -0.01 -1.10 -0.14 0.00 -2.23 0.00 0.00 60.65 57.17 3bxr s ILE 33 Cb -0.14 -2.24 0.03 0.00 -1.58 0.00 0.00 42.46 38.53 3bxr s ILE 33 CO -0.05 0.36 0.70 -1.84 -1.23 0.00 0.00 174.94 172.87 3bxr n GLU 34 N 1.58 0.01 -1.61 2.79 0.28 -1.26 -1.27 120.64 121.17 3bxr n GLU 34 Ca -0.16 0.06 -0.51 0.00 -0.16 0.00 0.00 57.16 56.39 3bxr n GLU 34 Cb 0.52 -2.03 -0.06 0.00 1.43 0.00 0.00 31.44 31.31 3bxr n GLU 34 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 3bxr n GLU 35 N -1.95 1.34 -3.71 3.44 1.02 -1.13 -4.51 120.64 115.14 3bxr n GLU 35 Ca 0.10 0.48 -0.06 0.00 -0.02 0.00 0.00 57.16 57.66 3bxr n GLU 35 Cb 0.51 -2.15 -0.02 0.00 -0.02 0.00 0.00 31.44 29.76 3bxr n GLU 35 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3bxr s MET 36 N 0.76 1.28 0.08 3.49 0.23 -1.26 -5.02 119.30 118.86 3bxr s MET 36 Ca 0.84 -0.66 -0.20 0.00 -1.03 0.00 0.00 55.69 54.64 3bxr s MET 36 Cb -0.91 0.47 -0.07 0.00 -1.53 0.00 0.00 34.83 32.79 3bxr s MET 36 CO 0.46 -0.58 0.58 -0.80 -2.03 0.00 0.00 175.02 172.65 3bxr s ASN 37 N -2.85 7.09 -0.06 -1.18 0.01 -1.26 -5.05 114.94 111.64 3bxr s ASN 37 Ca 0.10 1.29 -0.04 0.00 -0.71 0.00 0.00 52.86 53.49 3bxr s ASN 37 Cb -0.02 -2.37 0.02 0.00 0.41 0.00 0.00 41.25 39.29 3bxr s ASN 37 CO 0.00 0.26 0.15 -0.22 -1.51 0.00 0.00 177.10 175.78 3bxr s LEU 38 N -1.08 1.20 0.53 0.60 2.96 -1.26 -4.98 118.68 116.65 3bxr s LEU 38 Ca 0.30 0.30 -0.22 0.00 -0.22 0.00 0.00 54.13 54.28 3bxr s LEU 38 Cb -0.20 0.45 -0.05 0.00 0.50 0.00 0.00 46.19 46.89 3bxr s LEU 38 CO 0.19 -0.08 1.37 -2.84 -1.32 0.00 0.00 176.35 173.67 3bxr s PRO 39 N 0.46 3.21 0.00 0.98 0.02 -1.26 -4.87 135.00 133.54 3bxr s PRO 39 Ca -0.03 2.26 0.00 0.00 0.02 0.00 0.00 61.00 63.25 3bxr s PRO 39 Cb -0.05 -2.31 0.00 0.00 0.02 0.00 0.00 34.50 32.17 3bxr s PRO 39 CO -0.02 -1.14 0.00 0.41 -0.33 0.00 0.00 177.00 175.92 3bxr n GLY 40 N 0.70 -4.19 3.86 0.52 0.00 -1.26 -4.99 105.19 99.84 3bxr n GLY 40 Ca 0.10 -2.11 -0.36 0.00 0.00 0.00 0.00 46.02 43.64 3bxr n GLY 40 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3bxr s LYS 41 N -0.92 3.71 0.25 1.61 3.01 -1.26 -5.10 119.74 121.04 3bxr s LYS 41 Ca 0.00 0.13 0.12 0.00 -1.01 0.00 0.00 55.97 55.20 3bxr s LYS 41 Cb 0.00 -3.11 -0.05 0.00 -1.01 0.00 0.00 37.83 33.66 3bxr s LYS 41 CO 0.00 0.65 -0.20 1.67 0.51 0.00 0.00 175.35 177.98 3bxr s TRP 42 N -1.23 2.32 -0.06 3.18 1.48 -1.26 -4.62 118.94 118.75 3bxr s TRP 42 Ca 0.26 -0.33 0.04 0.00 -1.06 0.00 0.00 56.10 55.01 3bxr s TRP 42 Cb -0.14 -1.05 -0.02 0.00 -1.16 0.00 0.00 33.47 31.10 3bxr s TRP 42 CO 0.14 0.65 -0.18 0.15 -4.06 0.00 0.00 176.95 173.65 3bxr s LYS 43 N -3.25 2.62 0.21 3.25 -0.14 -0.37 -4.86 119.74 117.21 3bxr s LYS 43 Ca 0.27 -0.76 -0.30 0.00 -1.36 0.00 0.00 55.97 53.82 3bxr s LYS 43 Cb -0.06 -2.34 -0.09 0.00 -1.68 0.00 0.00 37.83 33.66 3bxr s LYS 43 CO 0.14 0.49 1.35 -2.14 -0.76 0.00 0.00 175.35 174.43 3bxr s PRO 44 N -0.41 4.35 0.20 -1.68 0.02 -1.26 -0.16 135.00 136.06 3bxr s PRO 44 Ca 0.04 2.13 -0.06 0.00 0.02 0.00 0.00 61.00 63.13 3bxr s PRO 44 Cb -0.12 -3.17 -0.02 0.00 0.02 0.00 0.00 34.50 31.21 3bxr s PRO 44 CO 0.02 -0.31 0.25 0.15 -0.33 0.00 0.00 177.00 176.78 3bxr s LYS 45 N -0.16 1.26 -0.01 5.54 -0.14 -0.55 -4.88 119.74 120.81 3bxr s LYS 45 Ca 0.58 -1.42 0.04 0.00 -1.36 0.00 0.00 55.97 53.81 3bxr s LYS 45 Cb -0.38 0.34 -0.01 0.00 -1.68 0.00 0.00 37.83 36.10 3bxr s LYS 45 CO 0.39 -0.46 -0.14 -1.64 -0.76 0.00 0.00 175.35 172.75 3bxr s MET 46 N -4.07 1.18 0.03 1.68 -1.94 -1.26 -0.67 119.30 114.24 3bxr s MET 46 Ca 0.29 -0.51 0.03 0.00 -1.71 0.00 0.00 55.69 53.79 3bxr s MET 46 Cb 0.04 -1.13 -0.02 0.00 2.01 0.00 0.00 34.83 35.73 3bxr s MET 46 CO 0.08 0.30 -0.10 0.96 -0.01 0.00 0.00 175.02 176.24 3bxr s ILE 47 N -0.30 0.80 0.44 2.53 -4.36 -0.77 -4.97 121.20 114.57 3bxr s ILE 47 Ca 0.05 -0.88 0.05 0.00 -0.26 0.00 0.00 60.65 59.61 3bxr s ILE 47 Cb -0.06 -0.76 -0.06 0.00 1.25 0.00 0.00 42.46 42.84 3bxr s ILE 47 CO -0.00 -0.10 0.02 -0.83 0.24 0.00 0.00 174.94 174.27 3bxr s GLY 48 N -1.09 2.67 0.00 6.27 0.00 -1.26 -1.28 107.32 112.63 3bxr s GLY 48 Ca -0.02 -1.65 0.00 0.00 0.00 0.00 0.00 44.72 43.05 3bxr s GLY 48 CO 0.01 -2.12 0.00 0.61 0.00 0.00 0.00 173.10 171.59 3bxr n GLY 49 N -1.09 0.97 3.74 0.20 0.00 -0.73 -4.98 105.19 103.30 3bxr n GLY 49 Ca -0.09 -0.49 -0.41 0.00 0.00 0.00 0.00 46.02 45.03 3bxr n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3bxr s ILE 50 N -1.70 3.00 0.00 -0.61 1.09 -1.26 -2.13 121.20 119.59 3bxr s ILE 50 Ca 0.00 0.80 0.00 0.00 -1.10 0.00 0.00 60.65 60.35 3bxr s ILE 50 Cb 0.00 -3.51 0.00 0.00 -1.06 0.00 0.00 42.46 37.89 3bxr s ILE 50 CO 0.00 0.11 0.00 0.61 -0.10 0.00 0.00 174.94 175.56 3bxr n GLY 51 N 2.56 1.49 0.00 6.18 0.00 -1.26 -4.96 105.19 109.20 3bxr n GLY 51 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.10 3bxr n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3bxr n GLY 52 N -2.00 -0.05 3.83 -0.02 0.00 -0.90 -5.05 105.19 100.99 3bxr n GLY 52 Ca 0.00 -2.14 -0.26 0.00 0.00 0.00 0.00 46.02 43.62 3bxr n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3bxr s PHE 53 N 0.00 3.21 0.10 1.61 0.40 -1.26 -1.77 117.98 120.27 3bxr s PHE 53 Ca 0.00 -0.01 0.03 0.00 -0.60 0.00 0.00 56.93 56.35 3bxr s PHE 53 Cb 0.00 -1.53 -0.04 0.00 0.51 0.00 0.00 43.02 41.97 3bxr s PHE 53 CO 0.00 0.52 -0.09 0.96 0.70 0.00 0.00 175.22 177.31 3bxr s ILE 54 N -1.80 0.85 -0.05 0.64 -4.36 -0.41 -4.98 121.20 111.09 3bxr s ILE 54 Ca 0.32 -1.76 -0.16 0.00 -0.26 0.00 0.00 60.65 58.79 3bxr s ILE 54 Cb -0.10 -1.48 -0.05 0.00 1.25 0.00 0.00 42.46 42.08 3bxr s ILE 54 CO 0.25 -0.69 0.43 -0.54 0.24 0.00 0.00 174.94 174.63 3bxr s LYS 55 N -3.20 4.11 0.23 0.37 1.02 -1.26 -1.85 119.74 119.16 3bxr s LYS 55 Ca 0.08 0.42 0.01 0.00 0.02 0.00 0.00 55.97 56.50 3bxr s LYS 55 Cb 0.00 -3.31 -0.05 0.00 -0.52 0.00 0.00 37.83 33.95 3bxr s LYS 55 CO -0.02 0.46 0.08 0.14 -0.92 0.00 0.00 175.35 175.10 3bxr s VAL 56 N -0.36 0.50 -0.25 3.17 -7.23 0.15 -4.45 120.40 111.93 3bxr s VAL 56 Ca 0.24 -1.99 -0.07 0.00 -1.81 0.00 0.00 61.98 58.35 3bxr s VAL 56 Cb -0.16 -2.51 -0.02 0.00 0.56 0.00 0.00 36.38 34.25 3bxr s VAL 56 CO 0.12 -0.10 0.05 -0.13 -0.31 0.00 0.00 175.10 174.72 3bxr s ARG 57 N -4.03 3.54 -0.31 4.82 0.52 0.57 -1.48 118.95 122.58 3bxr s ARG 57 Ca 0.35 -0.55 -0.20 0.00 -0.52 0.00 0.00 55.73 54.82 3bxr s ARG 57 Cb 0.07 -3.26 -0.01 0.00 0.52 0.00 0.00 34.95 32.27 3bxr s ARG 57 CO 0.11 -0.22 0.60 -1.14 0.02 0.00 0.00 175.30 174.68 3bxr s GLN 58 N 1.57 3.86 -0.13 3.54 0.74 0.77 -0.78 119.66 129.23 3bxr s GLN 58 Ca 0.06 0.21 -0.03 0.00 0.05 0.00 0.00 55.36 55.65 3bxr s GLN 58 Cb -0.15 -3.74 -0.03 0.00 1.10 0.00 0.00 33.01 30.19 3bxr s GLN 58 CO 0.02 -0.58 -0.03 0.71 -0.55 0.00 0.00 175.29 174.87 3bxr s TYR 59 N 2.56 3.06 0.18 1.67 1.51 -0.31 -1.23 117.35 124.79 3bxr s TYR 59 Ca 0.24 -0.12 0.05 0.00 -1.01 0.00 0.00 57.07 56.23 3bxr s TYR 59 Cb -0.15 -1.89 -0.04 0.00 -0.11 0.00 0.00 41.96 39.77 3bxr s TYR 59 CO 0.12 0.14 0.19 -0.51 -1.11 0.00 0.00 175.55 174.38 3bxr s ASP 60 N -0.07 5.71 -1.38 2.29 1.01 -1.26 -0.85 116.67 122.11 3bxr s ASP 60 Ca 0.02 -0.09 -0.00 0.00 0.71 0.00 0.00 52.55 53.19 3bxr s ASP 60 Cb -0.13 -1.54 -0.00 0.00 1.01 0.00 0.00 42.92 42.26 3bxr s ASP 60 CO 0.02 0.04 0.48 1.67 0.21 0.00 0.00 175.17 177.59 3bxr n GLN 61 N -0.61 -3.59 -3.54 8.23 7.27 -1.17 -4.89 117.38 119.08 3bxr n GLN 61 Ca -0.08 0.45 -0.37 0.00 0.07 0.00 0.00 57.00 57.07 3bxr n GLN 61 Cb 0.55 -4.65 -0.08 0.00 2.41 0.00 0.00 30.24 28.47 3bxr n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 3bxr s ILE 62 N -3.90 5.29 0.18 1.69 -1.09 0.28 -4.69 121.20 118.97 3bxr s ILE 62 Ca 0.01 0.44 -0.30 0.00 -2.23 0.00 0.00 60.65 58.56 3bxr s ILE 62 Cb -0.00 -3.60 -0.08 0.00 -1.58 0.00 0.00 42.46 37.19 3bxr s ILE 62 CO 0.87 0.32 1.25 -2.84 -1.23 0.00 0.00 174.94 173.32 3bxr s PRO 63 N 1.01 4.44 -0.04 2.79 0.02 -1.26 -1.78 135.00 140.18 3bxr s PRO 63 Ca 0.13 1.95 -0.02 0.00 0.02 0.00 0.00 61.00 63.09 3bxr s PRO 63 Cb -0.14 -3.22 0.03 0.00 0.02 0.00 0.00 34.50 31.19 3bxr s PRO 63 CO 0.05 -0.17 0.05 0.08 -0.33 0.00 0.00 177.00 176.68 3bxr s VAL 64 N 0.08 -0.10 -0.26 3.83 1.01 0.55 -4.33 120.40 121.19 3bxr s VAL 64 Ca 0.55 0.38 -0.13 0.00 0.00 0.00 0.00 61.98 62.78 3bxr s VAL 64 Cb -0.34 -0.14 -0.04 0.00 0.00 0.00 0.00 36.38 35.86 3bxr s VAL 64 CO 0.37 0.16 0.28 -0.70 0.00 0.00 0.00 175.10 175.21 3bxr s GLU 65 N 1.93 4.02 -0.29 2.72 2.12 -0.68 -1.43 118.70 127.09 3bxr s GLU 65 Ca 0.02 -0.11 0.10 0.00 0.36 0.00 0.00 54.97 55.34 3bxr s GLU 65 Cb -0.12 -3.63 0.53 0.00 0.26 0.00 0.00 34.13 31.17 3bxr s GLU 65 CO -0.03 -0.16 1.50 -0.89 -0.54 0.00 0.00 175.26 175.14 3bxr n ILE 66 N 4.88 2.57 0.00 -3.70 5.41 -1.26 -1.37 119.36 125.89 3bxr n ILE 66 Ca -0.11 -2.52 0.00 0.00 1.00 0.00 0.00 62.75 61.11 3bxr n ILE 66 Cb 0.51 -0.32 0.00 0.00 -0.71 0.00 0.00 39.64 39.12 3bxr n ILE 66 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 3bxr n GLY 68 N -1.02 0.00 3.57 7.39 0.00 -1.26 -4.76 105.19 109.11 3bxr n GLY 68 Ca 0.34 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 46.02 3bxr n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3bxr s HIS 69 N 0.00 3.05 0.17 1.61 4.02 -1.26 -5.10 115.29 117.78 3bxr s HIS 69 Ca 0.00 -0.09 -0.19 0.00 1.02 0.00 0.00 55.06 55.80 3bxr s HIS 69 Cb 0.00 -1.86 -0.08 0.00 -1.02 0.00 0.00 32.58 29.62 3bxr s HIS 69 CO 0.00 0.18 0.66 0.15 1.02 0.00 0.00 174.74 176.75 3bxr s LYS 70 N -0.21 4.21 0.02 1.40 1.02 -1.26 -4.35 119.74 120.58 3bxr s LYS 70 Ca 0.04 0.79 -0.08 0.00 0.02 0.00 0.00 55.97 56.74 3bxr s LYS 70 Cb -0.13 -3.00 -0.00 0.00 -0.52 0.00 0.00 37.83 34.19 3bxr s LYS 70 CO 0.02 0.48 0.15 0.00 -0.92 0.00 0.00 175.35 175.08 3bxr s ALA 71 N -1.40 -0.28 -0.20 5.17 0.00 -0.52 -4.58 121.76 119.95 3bxr s ALA 71 Ca 0.38 -0.27 -0.04 0.00 0.00 0.00 0.00 51.96 52.03 3bxr s ALA 71 Cb -0.17 0.19 0.09 0.00 0.00 0.00 0.00 23.12 23.23 3bxr s ALA 71 CO 0.21 -0.28 0.19 0.42 0.00 0.00 0.00 175.76 176.29 3bxr s ILE 72 N -2.04 -0.26 0.00 0.00 1.01 -1.26 -0.33 121.20 118.31 3bxr s ILE 72 Ca -0.09 -0.15 0.00 0.00 0.00 0.00 0.00 60.65 60.41 3bxr s ILE 72 Cb -0.04 -0.66 0.00 0.00 0.01 0.00 0.00 42.46 41.77 3bxr s ILE 72 CO -0.01 -0.24 0.00 0.61 0.00 0.00 0.00 174.94 175.30 3bxr n GLY 73 N 5.31 2.01 3.72 6.18 0.00 -0.73 -4.75 105.19 116.92 3bxr n GLY 73 Ca -0.06 -0.83 -0.42 0.00 0.00 0.00 0.00 46.02 44.72 3bxr n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3bxr s THR 74 N -2.74 3.79 -0.10 2.61 2.01 -1.26 -0.56 115.64 119.39 3bxr s THR 74 Ca 0.00 1.34 0.01 0.00 0.31 0.00 0.00 61.69 63.35 3bxr s THR 74 Cb 0.00 -3.86 0.02 0.00 0.01 0.00 0.00 72.50 68.67 3bxr s THR 74 CO 0.00 0.13 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.26 3bxr s VAL 75 N 0.76 1.25 -0.14 3.82 1.01 -0.03 -4.47 120.40 122.60 3bxr s VAL 75 Ca 0.58 -0.47 -0.13 0.00 0.00 0.00 0.00 61.98 61.96 3bxr s VAL 75 Cb -0.31 -1.18 -0.05 0.00 0.00 0.00 0.00 36.38 34.83 3bxr s VAL 75 CO 0.31 0.40 0.27 -0.76 0.00 0.00 0.00 175.10 175.32 3bxr s LEU 76 N 1.23 4.29 -0.18 3.92 1.43 0.00 -1.16 118.68 128.21 3bxr s LEU 76 Ca -0.03 0.53 -0.01 0.00 -1.03 0.00 0.00 54.13 53.59 3bxr s LEU 76 Cb -0.14 -2.33 -0.00 0.00 0.03 0.00 0.00 46.19 43.75 3bxr s LEU 76 CO -0.04 0.17 -0.13 -0.69 0.23 0.00 0.00 176.35 175.89 3bxr s VAL 77 N 0.09 2.76 0.01 -1.59 1.01 0.04 0.22 120.40 122.93 3bxr s VAL 77 Ca 0.16 -0.72 -0.06 0.00 0.00 0.00 0.00 61.98 61.36 3bxr s VAL 77 Cb -0.13 -2.19 0.02 0.00 0.00 0.00 0.00 36.38 34.08 3bxr s VAL 77 CO 0.04 0.50 0.26 0.61 0.00 0.00 0.00 175.10 176.51 3bxr n GLY 78 N 4.33 0.72 2.41 4.51 0.00 -0.40 -0.32 105.19 116.45 3bxr n GLY 78 Ca -0.19 -0.91 -0.21 0.00 0.00 0.00 0.00 46.02 44.71 3bxr n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3bxr n PRO 79 N -0.19 2.20 -2.84 1.61 -0.04 -1.26 -2.86 135.00 131.62 3bxr n PRO 79 Ca 0.01 -1.37 -0.34 0.00 -0.04 0.00 0.00 63.50 61.75 3bxr n PRO 79 Cb 0.13 -2.34 -0.07 0.00 -0.04 0.00 0.00 33.50 31.18 3bxr n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 3bxr s THR 80 N 2.61 4.38 0.35 0.52 -1.32 -1.26 -4.96 115.64 115.95 3bxr s THR 80 Ca 0.48 1.51 0.04 0.00 -1.21 0.00 0.00 61.69 62.51 3bxr s THR 80 Cb 0.15 -3.70 0.21 0.00 -1.51 0.00 0.00 72.50 67.66 3bxr s THR 80 CO -0.03 -0.20 1.95 -0.65 -2.21 0.00 0.00 174.62 173.48 3bxr h PRO 81 N 2.25 0.66 -3.49 7.08 0.11 -1.97 -3.45 132.00 133.18 3bxr h PRO 81 Ca -0.48 -0.09 -0.11 0.00 0.11 0.00 0.00 66.00 65.43 3bxr h PRO 81 Cb 1.18 -0.12 -0.18 0.00 0.11 0.00 0.00 31.00 31.99 3bxr h PRO 81 CO 0.62 0.54 -0.38 0.14 -0.21 0.00 0.00 178.00 178.71 3bxr s VAL 82 N -5.33 0.10 0.19 3.15 -7.23 -1.26 -5.11 120.40 104.92 3bxr s VAL 82 Ca -0.09 -0.83 -0.31 0.00 -1.81 0.00 0.00 61.98 58.95 3bxr s VAL 82 Cb 0.16 -0.86 -0.09 0.00 0.56 0.00 0.00 36.38 36.15 3bxr s VAL 82 CO 0.76 -0.46 1.41 0.20 -0.31 0.00 0.00 175.10 176.70 3bxr s ASN 83 N -1.98 6.75 -0.10 4.85 0.01 -1.26 -4.77 114.94 118.44 3bxr s ASN 83 Ca -0.06 2.51 0.02 0.00 -0.71 0.00 0.00 52.86 54.61 3bxr s ASN 83 Cb -0.02 -2.61 0.01 0.00 0.41 0.00 0.00 41.25 39.05 3bxr s ASN 83 CO -0.03 -0.66 -0.15 -0.63 -1.51 0.00 0.00 177.10 174.12 3bxr s ILE 84 N 0.43 1.44 -0.35 0.60 1.01 0.65 -0.40 121.20 124.59 3bxr s ILE 84 Ca 0.61 -0.62 -0.13 0.00 0.00 0.00 0.00 60.65 60.51 3bxr s ILE 84 Cb -0.39 -1.31 -0.01 0.00 0.01 0.00 0.00 42.46 40.76 3bxr s ILE 84 CO 0.37 0.43 0.24 -0.63 0.00 0.00 0.00 174.94 175.35 3bxr s ILE 85 N 0.86 5.19 0.70 2.92 1.01 0.23 -1.27 121.20 130.83 3bxr s ILE 85 Ca -0.10 -0.34 0.01 0.00 0.00 0.00 0.00 60.65 60.22 3bxr s ILE 85 Cb -0.15 -3.72 0.13 0.00 0.01 0.00 0.00 42.46 38.72 3bxr s ILE 85 CO 0.01 -0.07 0.96 -0.83 0.00 0.00 0.00 174.94 175.01 3bxr s GLY 86 N 1.70 1.75 0.55 6.18 0.00 -1.21 -1.01 107.32 115.28 3bxr s GLY 86 Ca 0.06 -1.85 0.23 0.00 0.00 0.00 0.00 44.72 43.15 3bxr s GLY 86 CO 0.10 -1.29 2.12 3.21 0.00 0.00 0.00 173.10 177.24 3bxr h ARG 87 N -0.42 0.00 -0.53 2.90 3.08 -0.89 -1.10 114.38 117.43 3bxr h ARG 87 Ca -0.34 0.00 0.04 0.00 0.07 0.00 0.00 59.98 59.75 3bxr h ARG 87 Cb 1.27 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 31.29 3bxr h ARG 87 CO 0.39 0.00 0.35 -2.95 -1.07 0.00 0.00 179.97 176.70 3bxr h ASN 88 N 0.00 0.50 0.07 7.04 -1.07 -1.79 -1.46 115.58 118.87 3bxr h ASN 88 Ca 0.08 -0.00 -0.34 0.00 0.07 0.00 0.00 56.30 56.11 3bxr h ASN 88 Cb 0.35 -0.11 -0.06 0.00 -2.07 0.00 0.00 38.32 36.42 3bxr h ASN 88 CO -0.00 0.34 -2.27 0.18 0.07 0.00 0.00 177.43 175.75 3bxr n LEU 89 N -4.47 0.12 -0.16 6.14 4.77 -0.76 -4.09 117.00 118.54 3bxr n LEU 89 Ca 0.06 0.06 -0.01 0.00 -0.03 0.00 0.00 56.01 56.09 3bxr n LEU 89 Cb 0.17 0.43 0.23 0.00 -2.33 0.00 0.00 43.42 41.92 3bxr n LEU 89 CO 0.35 0.45 1.12 -0.07 -1.33 0.00 0.00 177.39 177.91 3bxr h LEU 90 N 0.00 0.80 -0.91 2.23 3.38 -1.02 -1.68 115.31 118.11 3bxr h LEU 90 Ca -0.48 -0.07 -0.07 0.00 0.09 0.00 0.00 57.88 57.34 3bxr h LEU 90 Cb 2.15 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 42.67 3bxr h LEU 90 CO 0.03 0.67 0.02 0.71 0.09 0.00 0.00 178.44 179.96 3bxr h THR 91 N 0.89 1.24 -0.43 0.22 1.35 -1.45 -2.79 112.91 111.94 3bxr h THR 91 Ca 0.22 -0.99 -0.03 0.00 -0.55 0.00 0.00 66.41 65.06 3bxr h THR 91 Cb 0.07 0.84 -0.02 0.00 -1.73 0.00 0.00 68.15 67.30 3bxr h THR 91 CO -0.03 0.35 0.12 1.56 -0.25 0.00 0.00 175.52 177.27 3bxr h GLN 92 N 0.77 0.63 -0.22 4.72 4.20 -1.47 -1.94 115.11 121.80 3bxr h GLN 92 Ca 0.15 -0.10 0.00 0.00 0.06 0.00 0.00 58.65 58.76 3bxr h GLN 92 Cb 0.44 -0.11 0.00 0.00 0.30 0.00 0.00 27.48 28.11 3bxr h GLN 92 CO 0.02 0.56 0.00 0.44 -0.67 0.00 0.00 178.83 179.18 3bxr n ILE 93 N -4.33 0.28 -1.58 2.54 -5.35 -0.97 -4.93 119.36 105.02 3bxr n ILE 93 Ca 0.03 -0.38 -0.01 0.00 -0.27 0.00 0.00 62.75 62.12 3bxr n ILE 93 Cb 0.19 0.31 -0.01 0.00 -1.74 0.00 0.00 39.64 38.39 3bxr n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3bxr n GLY 94 N 1.10 -3.63 0.00 3.28 0.00 -0.73 -5.06 105.19 100.15 3bxr n GLY 94 Ca 0.15 -0.10 0.00 0.00 0.00 0.00 0.00 46.02 46.07 3bxr n GLY 94 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3bxr n THR 96 N 0.49 0.00 -3.88 2.61 -2.24 -1.26 -5.04 114.28 104.96 3bxr n THR 96 Ca -0.06 0.00 -0.36 0.00 -2.27 0.00 0.00 64.05 61.36 3bxr n THR 96 Cb 0.09 0.00 -0.07 0.00 -2.10 0.00 0.00 70.33 68.25 3bxr n THR 96 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3bxr s LEU 97 N 0.00 4.29 -0.01 3.22 1.43 -1.26 -5.10 118.68 121.25 3bxr s LEU 97 Ca 0.00 0.39 0.01 0.00 -1.03 0.00 0.00 54.13 53.50 3bxr s LEU 97 Cb 0.00 -2.06 0.00 0.00 0.03 0.00 0.00 46.19 44.17 3bxr s LEU 97 CO 0.00 0.36 -0.02 0.20 0.23 0.00 0.00 176.35 177.12 3bxr s ASN 98 N -0.70 0.29 0.00 2.29 0.01 -1.26 -5.29 114.94 110.28 3bxr s ASN 98 Ca 0.13 -0.04 0.00 0.00 -0.71 0.00 0.00 52.86 52.24 3bxr s ASN 98 Cb -0.12 -0.05 0.00 0.00 0.41 0.00 0.00 41.25 41.49 3bxr s ASN 98 CO 0.03 0.01 0.00 2.22 -1.51 0.00 0.00 177.10 177.85