#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2psu s GLN 2 N 0.00 3.33 -0.23 -0.52 0.74 -1.26 -5.11 119.66 116.61 2psu s GLN 2 Ca 0.00 -0.71 -0.01 0.00 0.05 0.00 0.00 55.36 54.69 2psu s GLN 2 Cb 0.00 -2.62 0.02 0.00 1.10 0.00 0.00 33.01 31.51 2psu s GLN 2 CO 0.00 0.15 -0.08 0.42 -0.55 0.00 0.00 175.29 175.23 2psu s ILE 3 N 0.50 2.80 0.83 -2.34 1.01 -1.26 -5.11 121.20 117.63 2psu s ILE 3 Ca -0.10 -0.96 -0.12 0.00 0.00 0.00 0.00 60.65 59.47 2psu s ILE 3 Cb -0.16 -2.38 0.09 0.00 0.01 0.00 0.00 42.46 40.02 2psu s ILE 3 CO 0.04 0.27 1.14 0.42 0.00 0.00 0.00 174.94 176.81 2psu s THR 4 N 1.33 2.37 -0.18 2.92 -4.23 -1.26 -5.01 115.64 111.58 2psu s THR 4 Ca 0.01 0.12 0.16 0.00 -1.18 0.00 0.00 61.69 60.80 2psu s THR 4 Cb -0.16 -2.99 0.42 0.00 1.34 0.00 0.00 72.50 71.11 2psu s THR 4 CO -0.06 -0.16 1.29 0.18 -0.54 0.00 0.00 174.62 175.34 2psu n LEU 5 N -3.45 3.16 -0.19 4.79 4.77 -1.26 -4.58 117.00 120.23 2psu n LEU 5 Ca 0.07 -3.25 0.01 0.00 -0.03 0.00 0.00 56.01 52.81 2psu n LEU 5 Cb 0.59 -0.51 0.26 0.00 -2.33 0.00 0.00 43.42 41.43 2psu n LEU 5 CO 0.57 0.85 1.22 -0.50 -1.33 0.00 0.00 177.39 178.20 2psu h TRP 6 N 0.86 0.89 -1.40 -1.77 4.06 -2.06 -3.43 115.95 113.09 2psu h TRP 6 Ca 0.03 0.02 -0.63 0.00 2.06 0.00 0.00 58.89 60.37 2psu h TRP 6 Cb 1.24 -0.30 -0.13 0.00 -1.00 0.00 0.00 29.16 28.97 2psu h TRP 6 CO 0.39 0.57 -0.57 -1.59 -3.56 0.00 0.00 178.44 173.69 2psu s LYS 7 N -5.78 2.01 0.29 0.49 -2.85 -1.26 -5.11 119.74 107.53 2psu s LYS 7 Ca -0.11 -2.19 -0.30 0.00 -1.00 0.00 0.00 55.97 52.37 2psu s LYS 7 Cb 0.18 -1.46 -0.11 0.00 -2.06 0.00 0.00 37.83 34.37 2psu s LYS 7 CO 0.78 -0.20 1.59 1.03 0.10 0.00 0.00 175.35 178.65 2psu s ARG 8 N -3.79 4.13 -1.36 1.78 0.52 -1.26 -4.87 118.95 114.10 2psu s ARG 8 Ca 0.25 2.57 -0.14 0.00 -0.52 0.00 0.00 55.73 57.88 2psu s ARG 8 Cb 0.07 -3.02 -0.01 0.00 0.52 0.00 0.00 34.95 32.50 2psu s ARG 8 CO 0.12 -0.62 2.27 -0.35 0.02 0.00 0.00 175.30 176.75 2psu n PRO 9 N 2.12 2.72 -3.06 3.54 -0.04 -1.26 -4.93 135.00 134.10 2psu n PRO 9 Ca 0.08 -2.39 -0.39 0.00 -0.04 0.00 0.00 63.50 60.75 2psu n PRO 9 Cb 0.38 -3.14 -0.05 0.00 -0.04 0.00 0.00 33.50 30.64 2psu n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 2psu s LEU 10 N 1.71 4.48 0.07 1.53 1.43 -1.26 -0.86 118.68 125.78 2psu s LEU 10 Ca 0.51 1.41 -0.00 0.00 -1.03 0.00 0.00 54.13 55.02 2psu s LEU 10 Cb 0.14 -3.15 -0.04 0.00 0.03 0.00 0.00 46.19 43.18 2psu s LEU 10 CO -0.05 0.09 -0.03 0.68 0.23 0.00 0.00 176.35 177.27 2psu s VAL 11 N -0.38 0.33 0.00 -1.59 -7.23 0.78 -4.90 120.40 107.41 2psu s VAL 11 Ca 0.35 -1.85 -0.30 0.00 -1.81 0.00 0.00 61.98 58.37 2psu s VAL 11 Cb -0.20 -1.61 -0.03 0.00 0.56 0.00 0.00 36.38 35.09 2psu s VAL 11 CO 0.22 -0.92 1.02 -0.89 -0.31 0.00 0.00 175.10 174.22 2psu s THR 12 N -3.86 4.73 0.26 5.32 2.01 -1.26 -0.50 115.64 122.34 2psu s THR 12 Ca 0.10 1.96 0.11 0.00 0.31 0.00 0.00 61.69 64.17 2psu s THR 12 Cb 0.07 -4.26 -0.05 0.00 0.01 0.00 0.00 72.50 68.27 2psu s THR 12 CO -0.08 0.14 -0.19 0.27 -0.69 0.00 0.00 174.62 174.08 2psu s ILE 13 N 1.08 2.31 -0.10 1.82 -4.36 0.49 -2.24 121.20 120.21 2psu s ILE 13 Ca 0.53 -2.34 0.02 0.00 -0.26 0.00 0.00 60.65 58.59 2psu s ILE 13 Cb -0.22 -2.23 0.01 0.00 1.25 0.00 0.00 42.46 41.27 2psu s ILE 13 CO 0.28 -0.42 -0.14 -0.60 0.24 0.00 0.00 174.94 174.29 2psu s ARG 14 N -3.48 2.05 -0.13 0.37 3.52 0.77 -1.23 118.95 120.82 2psu s ARG 14 Ca 0.28 -0.51 -0.08 0.00 -0.13 0.00 0.00 55.73 55.29 2psu s ARG 14 Cb -0.04 -1.75 0.05 0.00 -1.56 0.00 0.00 34.95 31.65 2psu s ARG 14 CO 0.13 -0.04 0.32 -1.50 -0.81 0.00 0.00 175.30 173.40 2psu s ILE 15 N 0.93 -0.02 0.00 4.11 2.07 -0.64 -1.18 121.20 126.46 2psu s ILE 15 Ca -0.08 0.08 0.00 0.00 -1.41 0.00 0.00 60.65 59.24 2psu s ILE 15 Cb -0.15 -0.48 0.00 0.00 0.13 0.00 0.00 42.46 41.96 2psu s ILE 15 CO -0.00 0.03 0.00 0.61 -1.91 0.00 0.00 174.94 173.67 2psu n GLY 16 N 3.82 2.67 1.14 1.50 0.00 -1.26 -1.67 105.19 111.39 2psu n GLY 16 Ca -0.21 -0.29 0.08 0.00 0.00 0.00 0.00 46.02 45.60 2psu n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2psu n GLY 17 N 0.00 3.51 3.54 -0.02 0.00 -1.26 -5.00 105.19 105.96 2psu n GLY 17 Ca 0.00 -0.91 -0.34 0.00 0.00 0.00 0.00 46.02 44.78 2psu n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2psu s GLN 18 N -2.45 3.74 0.03 1.61 -0.21 -0.67 -5.09 119.66 116.62 2psu s GLN 18 Ca 0.43 -0.47 -0.17 0.00 0.02 0.00 0.00 55.36 55.17 2psu s GLN 18 Cb 0.32 -2.99 -0.06 0.00 1.00 0.00 0.00 33.01 31.29 2psu s GLN 18 CO 0.13 0.26 0.50 -0.51 -2.12 0.00 0.00 175.29 173.54 2psu s LEU 19 N 0.34 4.49 0.06 2.90 1.43 -1.26 -1.62 118.68 125.02 2psu s LEU 19 Ca -0.02 1.11 -0.06 0.00 -1.03 0.00 0.00 54.13 54.13 2psu s LEU 19 Cb -0.14 -2.75 -0.01 0.00 0.03 0.00 0.00 46.19 43.32 2psu s LEU 19 CO 0.02 0.28 0.11 -0.54 0.23 0.00 0.00 176.35 176.45 2psu s LYS 20 N -0.98 0.70 -0.13 1.70 1.02 -0.36 -4.99 119.74 116.69 2psu s LYS 20 Ca 0.27 -0.92 -0.13 0.00 0.02 0.00 0.00 55.97 55.21 2psu s LYS 20 Cb -0.18 0.27 -0.05 0.00 -0.52 0.00 0.00 37.83 37.36 2psu s LYS 20 CO 0.16 -0.19 0.28 -1.21 -0.92 0.00 0.00 175.35 173.48 2psu s GLU 21 N -3.35 4.11 0.02 1.68 0.41 -1.26 -0.38 118.70 119.92 2psu s GLU 21 Ca 0.01 0.10 -0.01 0.00 -0.41 0.00 0.00 54.97 54.66 2psu s GLU 21 Cb 0.03 -3.37 -0.02 0.00 -1.78 0.00 0.00 34.13 29.00 2psu s GLU 21 CO -0.08 0.37 -0.01 0.00 -0.49 0.00 0.00 175.26 175.05 2psu s ALA 22 N 0.07 0.06 -0.07 5.21 0.00 0.34 -4.35 121.76 123.02 2psu s ALA 22 Ca 0.17 -0.47 -0.26 0.00 0.00 0.00 0.00 51.96 51.40 2psu s ALA 22 Cb -0.13 0.13 -0.03 0.00 0.00 0.00 0.00 23.12 23.08 2psu s ALA 22 CO 0.05 -0.15 0.81 -1.17 0.00 0.00 0.00 175.76 175.30 2psu s LEU 23 N -1.29 4.30 -0.59 0.00 2.96 0.22 -0.15 118.68 124.12 2psu s LEU 23 Ca -0.14 1.32 -0.28 0.00 -0.22 0.00 0.00 54.13 54.80 2psu s LEU 23 Cb -0.09 -3.25 0.03 0.00 0.50 0.00 0.00 46.19 43.38 2psu s LEU 23 CO -0.01 -0.22 1.22 -0.76 -1.32 0.00 0.00 176.35 175.26 2psu s LEU 24 N 1.17 3.42 -0.35 -0.68 1.43 -0.03 -0.10 118.68 123.54 2psu s LEU 24 Ca 0.42 0.07 0.04 0.00 -1.03 0.00 0.00 54.13 53.63 2psu s LEU 24 Cb -0.18 -3.11 0.10 0.00 0.03 0.00 0.00 46.19 43.03 2psu s LEU 24 CO 0.19 -1.53 0.06 -0.62 0.23 0.00 0.00 176.35 174.68 2psu s ASP 25 N 3.12 4.73 0.48 2.29 3.68 -0.10 -4.82 116.67 126.06 2psu s ASP 25 Ca 0.43 -2.18 0.32 0.00 2.13 0.00 0.00 52.55 53.25 2psu s ASP 25 Cb -0.08 -1.61 1.44 0.00 -1.45 0.00 0.00 42.92 41.22 2psu s ASP 25 CO 0.24 -0.38 1.96 0.71 0.13 0.00 0.00 175.17 177.84 2psu h THR 26 N 6.57 0.00 -0.01 1.71 1.35 -1.94 -2.42 112.91 118.17 2psu h THR 26 Ca -0.04 -0.32 0.00 0.00 -0.55 0.00 0.00 66.41 65.49 2psu h THR 26 Cb 1.02 1.22 0.00 0.00 -1.73 0.00 0.00 68.15 68.66 2psu h THR 26 CO 0.52 0.00 -0.03 0.61 -0.25 0.00 0.00 175.52 176.38 2psu n GLY 27 N -0.25 -0.64 3.36 5.82 0.00 -1.26 -4.80 105.19 107.42 2psu n GLY 27 Ca 0.00 -0.30 -0.36 0.00 0.00 0.00 0.00 46.02 45.37 2psu n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2psu s ALA 28 N -2.12 2.95 0.34 4.61 0.00 -0.91 -4.97 121.76 121.65 2psu s ALA 28 Ca 0.40 -1.18 0.06 0.00 0.00 0.00 0.00 51.96 51.23 2psu s ALA 28 Cb 0.21 -1.86 0.62 0.00 0.00 0.00 0.00 23.12 22.09 2psu s ALA 28 CO 0.39 -0.49 1.86 -0.44 0.00 0.00 0.00 175.76 177.07 2psu h ASP 29 N 8.16 0.40 -2.57 0.00 3.32 -1.87 0.15 116.42 124.02 2psu h ASP 29 Ca -0.40 -0.09 -0.55 0.00 0.02 0.00 0.00 57.03 56.02 2psu h ASP 29 Cb 1.16 -0.11 -0.14 0.00 0.22 0.00 0.00 39.33 40.46 2psu h ASP 29 CO 0.59 0.54 -0.73 -1.81 -1.72 0.00 0.00 179.24 176.11 2psu s ASP 30 N -6.79 3.19 -0.20 6.45 1.01 -1.26 -3.11 116.67 115.96 2psu s ASP 30 Ca -0.07 -1.07 -0.16 0.00 0.71 0.00 0.00 52.55 51.96 2psu s ASP 30 Cb 0.15 -0.24 -0.04 0.00 1.01 0.00 0.00 42.92 43.80 2psu s ASP 30 CO 0.76 -0.10 0.42 -0.89 0.21 0.00 0.00 175.17 175.57 2psu s THR 31 N -2.73 5.18 -0.16 -1.27 2.01 -1.26 -3.36 115.64 114.05 2psu s THR 31 Ca 0.28 0.75 -0.00 0.00 0.31 0.00 0.00 61.69 63.03 2psu s THR 31 Cb -0.02 -3.75 0.04 0.00 0.01 0.00 0.00 72.50 68.78 2psu s THR 31 CO 0.12 0.24 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.54 2psu s VAL 32 N 1.35 1.16 0.08 3.82 1.01 -0.41 -0.29 120.40 127.11 2psu s VAL 32 Ca 0.20 -0.64 0.05 0.00 0.00 0.00 0.00 61.98 61.59 2psu s VAL 32 Cb -0.15 -1.31 -0.04 0.00 0.00 0.00 0.00 36.38 34.88 2psu s VAL 32 CO 0.08 0.16 -0.02 -0.76 0.00 0.00 0.00 175.10 174.56 2psu s LEU 33 N 1.61 3.38 0.73 3.92 1.43 0.14 -0.50 118.68 129.39 2psu s LEU 33 Ca 0.01 -0.20 -0.16 0.00 -1.03 0.00 0.00 54.13 52.76 2psu s LEU 33 Cb -0.15 -2.10 0.01 0.00 0.03 0.00 0.00 46.19 43.98 2psu s LEU 33 CO -0.08 0.19 0.98 -1.84 0.23 0.00 0.00 176.35 175.83 2psu n GLU 34 N 0.72 0.49 -1.56 1.70 0.28 -1.26 -1.96 120.64 119.04 2psu n GLU 34 Ca -0.12 0.22 -0.55 0.00 -0.16 0.00 0.00 57.16 56.56 2psu n GLU 34 Cb 0.52 -2.24 -0.07 0.00 1.43 0.00 0.00 31.44 31.09 2psu n GLU 34 CO 0.00 0.00 0.00 -1.91 -0.16 0.00 0.00 177.13 175.06 2psu n GLU 35 N -1.95 0.74 -3.62 3.44 4.07 -1.00 -4.59 120.64 117.73 2psu n GLU 35 Ca 0.13 0.27 -0.14 0.00 -0.06 0.00 0.00 57.16 57.35 2psu n GLU 35 Cb 0.49 -1.86 -0.07 0.00 -0.06 0.00 0.00 31.44 29.94 2psu n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2psu s MET 36 N 0.42 0.87 -1.29 5.31 0.23 -1.26 -5.01 119.30 118.57 2psu s MET 36 Ca 0.87 0.91 -0.11 0.00 -1.03 0.00 0.00 55.69 56.33 2psu s MET 36 Cb -1.07 0.42 0.15 0.00 -1.53 0.00 0.00 34.83 32.80 2psu s MET 36 CO 0.51 -0.13 1.82 -1.71 -2.03 0.00 0.00 175.02 173.48 2psu n ASN 37 N 2.48 4.97 -4.77 -1.18 4.05 -1.26 -4.98 115.26 114.57 2psu n ASN 37 Ca -0.15 -3.05 -0.38 0.00 0.45 0.00 0.00 54.58 51.46 2psu n ASN 37 Cb 0.55 -1.53 -0.02 0.00 1.23 0.00 0.00 39.78 40.01 2psu n ASN 37 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 177.26 173.45 2psu s LEU 38 N 0.66 4.14 0.69 1.20 1.43 -1.26 -5.04 118.68 120.51 2psu s LEU 38 Ca 0.42 2.29 -0.11 0.00 -1.03 0.00 0.00 54.13 55.69 2psu s LEU 38 Cb 0.07 -4.10 0.01 0.00 0.03 0.00 0.00 46.19 42.20 2psu s LEU 38 CO -0.00 -0.71 1.06 -2.16 0.23 0.00 0.00 176.35 174.77 2psu s PRO 39 N -2.43 2.88 0.00 1.29 0.04 -1.26 -4.98 135.00 130.54 2psu s PRO 39 Ca 0.59 1.02 0.00 0.00 0.04 0.00 0.00 61.00 62.65 2psu s PRO 39 Cb -0.29 -1.98 0.00 0.00 0.04 0.00 0.00 34.50 32.27 2psu s PRO 39 CO 0.36 -1.15 0.00 0.41 0.04 0.00 0.00 177.00 176.66 2psu n GLY 40 N -1.76 1.11 3.81 0.56 0.00 -1.26 -5.01 105.19 102.64 2psu n GLY 40 Ca 0.08 -2.15 -0.33 0.00 0.00 0.00 0.00 46.02 43.62 2psu n GLY 40 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2psu s LYS 41 N -1.41 3.92 0.20 1.61 0.00 -1.26 -5.07 119.74 117.72 2psu s LYS 41 Ca 0.00 1.20 -0.08 0.00 0.00 0.00 0.00 55.97 57.09 2psu s LYS 41 Cb 0.00 -2.12 -0.02 0.00 0.00 0.00 0.00 37.83 35.69 2psu s LYS 41 CO 0.00 -0.31 0.29 1.67 0.00 0.00 0.00 175.35 177.00 2psu s TRP 42 N -2.20 0.60 0.03 1.78 1.48 -1.26 -4.53 118.94 114.84 2psu s TRP 42 Ca 0.64 -0.93 0.06 0.00 -1.06 0.00 0.00 56.10 54.81 2psu s TRP 42 Cb -0.13 -0.13 -0.02 0.00 -1.16 0.00 0.00 33.47 32.03 2psu s TRP 42 CO 0.21 -0.77 -0.17 0.15 -4.06 0.00 0.00 176.95 172.31 2psu s LYS 43 N -4.03 1.16 0.49 3.25 -0.14 -0.36 -4.91 119.74 115.20 2psu s LYS 43 Ca 0.24 -0.80 -0.20 0.00 -1.36 0.00 0.00 55.97 53.85 2psu s LYS 43 Cb 0.03 -1.21 -0.08 0.00 -1.68 0.00 0.00 37.83 34.90 2psu s LYS 43 CO 0.06 0.31 1.06 -1.25 -0.76 0.00 0.00 175.35 174.77 2psu s PRO 44 N -1.05 3.71 0.05 -1.68 0.04 -1.26 -0.00 135.00 134.81 2psu s PRO 44 Ca 0.05 1.44 -0.20 0.00 0.04 0.00 0.00 61.00 62.33 2psu s PRO 44 Cb -0.08 -2.10 0.04 0.00 0.04 0.00 0.00 34.50 32.40 2psu s PRO 44 CO 0.01 -0.52 0.46 0.21 0.04 0.00 0.00 177.00 177.20 2psu s LYS 45 N -3.19 0.98 -0.09 4.56 2.20 -0.63 -4.86 119.74 118.71 2psu s LYS 45 Ca 0.68 -0.33 0.02 0.00 -0.36 0.00 0.00 55.97 55.98 2psu s LYS 45 Cb -0.19 0.44 0.01 0.00 -1.51 0.00 0.00 37.83 36.59 2psu s LYS 45 CO 0.22 -0.35 -0.14 -1.64 -0.36 0.00 0.00 175.35 173.08 2psu s MET 46 N -2.57 1.99 0.03 4.03 -1.94 -1.26 -0.68 119.30 118.91 2psu s MET 46 Ca -0.05 -0.49 0.08 0.00 -1.71 0.00 0.00 55.69 53.52 2psu s MET 46 Cb -0.01 -1.67 -0.03 0.00 2.01 0.00 0.00 34.83 35.13 2psu s MET 46 CO -0.03 -0.02 -0.23 0.96 -0.01 0.00 0.00 175.02 175.69 2psu s ILE 47 N 0.84 2.37 0.03 2.53 -4.36 -0.75 -4.96 121.20 116.90 2psu s ILE 47 Ca -0.11 -1.28 0.08 0.00 -0.26 0.00 0.00 60.65 59.09 2psu s ILE 47 Cb -0.15 -1.94 -0.03 0.00 1.25 0.00 0.00 42.46 41.59 2psu s ILE 47 CO 0.01 0.39 -0.24 -0.83 0.24 0.00 0.00 174.94 174.51 2psu s GLY 48 N -1.22 1.43 0.00 6.27 0.00 -1.26 -1.11 107.32 111.43 2psu s GLY 48 Ca 0.12 -1.22 0.00 0.00 0.00 0.00 0.00 44.72 43.62 2psu s GLY 48 CO 0.03 -1.10 0.00 0.61 0.00 0.00 0.00 173.10 172.64 2psu n GLY 49 N 1.83 3.92 3.72 0.20 0.00 -0.32 -4.99 105.19 109.55 2psu n GLY 49 Ca -0.17 -0.79 -0.42 0.00 0.00 0.00 0.00 46.02 44.65 2psu n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2psu s ILE 50 N -1.09 2.36 0.00 -0.61 1.01 -1.26 -1.77 121.20 119.84 2psu s ILE 50 Ca 0.00 0.24 0.00 0.00 0.00 0.00 0.00 60.65 60.89 2psu s ILE 50 Cb 0.00 -3.16 0.00 0.00 0.01 0.00 0.00 42.46 39.31 2psu s ILE 50 CO 0.00 0.02 0.00 0.61 0.00 0.00 0.00 174.94 175.57 2psu n GLY 51 N 3.87 3.31 0.00 6.18 0.00 -1.26 -4.94 105.19 112.36 2psu n GLY 51 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.17 2psu n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2psu n GLY 52 N -1.68 0.36 3.70 -0.02 0.00 -0.73 -5.08 105.19 101.74 2psu n GLY 52 Ca 0.00 -1.97 -0.29 0.00 0.00 0.00 0.00 46.02 43.76 2psu n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2psu s PHE 53 N -0.84 2.99 0.14 1.61 0.40 -1.26 -1.18 117.98 119.84 2psu s PHE 53 Ca 0.00 -0.04 0.10 0.00 -0.60 0.00 0.00 56.93 56.39 2psu s PHE 53 Cb 0.00 -1.51 -0.04 0.00 0.51 0.00 0.00 43.02 41.98 2psu s PHE 53 CO 0.00 0.49 -0.23 0.96 0.70 0.00 0.00 175.22 177.14 2psu s ILE 54 N -1.42 2.04 -0.07 0.64 -4.36 -0.27 -4.98 121.20 112.78 2psu s ILE 54 Ca 0.27 -1.76 -0.22 0.00 -0.26 0.00 0.00 60.65 58.68 2psu s ILE 54 Cb -0.11 -1.86 -0.04 0.00 1.25 0.00 0.00 42.46 41.70 2psu s ILE 54 CO 0.19 -0.06 0.63 -1.59 0.24 0.00 0.00 174.94 174.35 2psu s LYS 55 N -2.23 4.39 0.24 0.37 0.00 -1.26 -1.81 119.74 119.44 2psu s LYS 55 Ca 0.13 0.75 0.04 0.00 0.00 0.00 0.00 55.97 56.89 2psu s LYS 55 Cb -0.09 -3.42 -0.05 0.00 0.00 0.00 0.00 37.83 34.26 2psu s LYS 55 CO 0.06 0.15 -0.02 0.14 0.00 0.00 0.00 175.35 175.68 2psu s VAL 56 N 0.56 1.19 -0.20 1.79 -7.23 0.14 -4.35 120.40 112.30 2psu s VAL 56 Ca 0.33 -2.06 -0.05 0.00 -1.81 0.00 0.00 61.98 58.40 2psu s VAL 56 Cb -0.17 -2.33 -0.02 0.00 0.56 0.00 0.00 36.38 34.42 2psu s VAL 56 CO 0.16 -0.35 -0.01 -0.13 -0.31 0.00 0.00 175.10 174.45 2psu s ARG 57 N -3.82 3.56 -0.31 4.82 0.52 0.14 -1.61 118.95 122.25 2psu s ARG 57 Ca 0.28 -0.55 -0.18 0.00 -0.52 0.00 0.00 55.73 54.76 2psu s ARG 57 Cb 0.05 -3.04 -0.02 0.00 0.52 0.00 0.00 34.95 32.46 2psu s ARG 57 CO 0.09 -0.01 0.51 -1.14 0.02 0.00 0.00 175.30 174.76 2psu s GLN 58 N 1.04 3.83 -0.14 3.54 0.74 1.00 -0.42 119.66 129.26 2psu s GLN 58 Ca 0.02 0.05 -0.03 0.00 0.05 0.00 0.00 55.36 55.45 2psu s GLN 58 Cb -0.14 -3.73 -0.03 0.00 1.10 0.00 0.00 33.01 30.20 2psu s GLN 58 CO 0.01 -0.50 -0.05 0.71 -0.55 0.00 0.00 175.29 174.91 2psu s TYR 59 N 2.35 2.99 0.09 1.67 1.51 -0.20 -1.23 117.35 124.54 2psu s TYR 59 Ca 0.20 -0.30 0.02 0.00 -1.01 0.00 0.00 57.07 55.98 2psu s TYR 59 Cb -0.15 -1.92 -0.04 0.00 -0.11 0.00 0.00 41.96 39.74 2psu s TYR 59 CO 0.11 -0.01 0.15 -0.51 -1.11 0.00 0.00 175.55 174.18 2psu s ASP 60 N 0.22 5.86 -1.30 2.29 1.01 -1.26 -0.83 116.67 122.66 2psu s ASP 60 Ca -0.03 0.08 -0.03 0.00 0.71 0.00 0.00 52.55 53.27 2psu s ASP 60 Cb -0.14 -1.67 0.01 0.00 1.01 0.00 0.00 42.92 42.14 2psu s ASP 60 CO 0.03 0.14 0.94 0.00 0.21 0.00 0.00 175.17 176.49 2psu n GLN 61 N 0.19 -6.20 -3.48 8.23 1.13 -1.01 -4.91 117.38 111.34 2psu n GLN 61 Ca -0.07 0.74 -0.38 0.00 -1.94 0.00 0.00 57.00 55.35 2psu n GLN 61 Cb 0.52 -5.61 -0.09 0.00 0.11 0.00 0.00 30.24 25.18 2psu n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 2psu s ILE 62 N -3.44 5.24 0.20 5.09 -1.09 0.07 -4.72 121.20 122.55 2psu s ILE 62 Ca 0.19 0.49 -0.30 0.00 -2.23 0.00 0.00 60.65 58.80 2psu s ILE 62 Cb -0.09 -3.65 -0.08 0.00 -1.58 0.00 0.00 42.46 37.07 2psu s ILE 62 CO 0.77 0.25 1.17 -2.16 -1.23 0.00 0.00 174.94 173.74 2psu s PRO 63 N 1.47 4.52 -0.01 2.79 0.05 -1.26 -2.03 135.00 140.53 2psu s PRO 63 Ca 0.14 1.85 0.00 0.00 0.05 0.00 0.00 61.00 63.04 2psu s PRO 63 Cb -0.15 -3.24 0.01 0.00 0.05 0.00 0.00 34.50 31.17 2psu s PRO 63 CO 0.08 -0.03 0.00 0.42 0.05 0.00 0.00 177.00 177.52 2psu s ILE 64 N -0.23 0.04 -0.19 0.56 1.01 -0.21 -4.53 121.20 117.64 2psu s ILE 64 Ca 0.51 0.05 -0.06 0.00 0.00 0.00 0.00 60.65 61.15 2psu s ILE 64 Cb -0.32 -0.09 -0.03 0.00 0.01 0.00 0.00 42.46 42.03 2psu s ILE 64 CO 0.37 0.05 0.02 -0.70 0.00 0.00 0.00 174.94 174.68 2psu s GLU 65 N 0.38 3.73 -0.26 2.79 2.12 -0.32 -0.63 118.70 126.51 2psu s GLU 65 Ca -0.03 -0.47 0.02 0.00 0.36 0.00 0.00 54.97 54.85 2psu s GLU 65 Cb -0.05 -3.12 0.05 0.00 0.26 0.00 0.00 34.13 31.27 2psu s GLU 65 CO -0.01 0.09 -0.10 0.42 -0.54 0.00 0.00 175.26 175.12 2psu s ILE 66 N 0.81 2.33 -1.50 -3.70 1.01 0.43 -0.16 121.20 120.42 2psu s ILE 66 Ca 0.01 -1.50 -0.09 0.00 0.00 0.00 0.00 60.65 59.07 2psu s ILE 66 Cb -0.14 -2.32 0.07 0.00 0.01 0.00 0.00 42.46 40.08 2psu s ILE 66 CO 0.02 0.02 0.75 0.00 0.00 0.00 0.00 174.94 175.73 2psu n GLY 68 N -1.68 0.32 3.70 0.00 0.00 -1.26 -5.00 105.19 101.28 2psu n GLY 68 Ca -0.10 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.57 2psu n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2psu s HIS 69 N -1.73 3.31 0.16 1.61 4.02 -0.22 -5.09 115.29 117.35 2psu s HIS 69 Ca 0.00 0.21 -0.26 0.00 1.02 0.00 0.00 55.06 56.03 2psu s HIS 69 Cb 0.00 -1.98 -0.08 0.00 -1.02 0.00 0.00 32.58 29.50 2psu s HIS 69 CO 0.00 0.36 0.80 0.15 1.02 0.00 0.00 174.74 177.06 2psu s LYS 70 N -0.22 4.59 0.07 1.40 1.02 -1.26 -0.43 119.74 124.91 2psu s LYS 70 Ca 0.08 1.19 -0.03 0.00 0.02 0.00 0.00 55.97 57.23 2psu s LYS 70 Cb -0.12 -3.28 -0.03 0.00 -0.52 0.00 0.00 37.83 33.88 2psu s LYS 70 CO 0.01 0.53 0.05 0.00 -0.92 0.00 0.00 175.35 175.02 2psu s ALA 71 N -1.00 0.34 -0.21 5.17 0.00 0.20 -4.71 121.76 121.56 2psu s ALA 71 Ca 0.37 -1.08 -0.11 0.00 0.00 0.00 0.00 51.96 51.14 2psu s ALA 71 Cb -0.23 0.42 0.07 0.00 0.00 0.00 0.00 23.12 23.38 2psu s ALA 71 CO 0.27 -0.43 0.50 -1.50 0.00 0.00 0.00 175.76 174.59 2psu s ILE 72 N -3.92 -0.12 -1.07 0.00 2.07 -1.26 -1.04 121.20 115.85 2psu s ILE 72 Ca 0.09 0.07 0.00 0.00 -1.41 0.00 0.00 60.65 59.40 2psu s ILE 72 Cb 0.07 -0.74 0.00 0.00 0.13 0.00 0.00 42.46 41.92 2psu s ILE 72 CO -0.08 0.03 0.00 0.61 -1.91 0.00 0.00 174.94 173.59 2psu n GLY 73 N 4.45 -0.64 3.72 1.50 0.00 -0.86 -4.85 105.19 108.51 2psu n GLY 73 Ca -0.20 -0.54 -0.41 0.00 0.00 0.00 0.00 46.02 44.86 2psu n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2psu s THR 74 N -3.47 4.77 -0.09 2.61 2.01 -1.26 -0.75 115.64 119.46 2psu s THR 74 Ca 0.00 1.86 0.02 0.00 0.31 0.00 0.00 61.69 63.88 2psu s THR 74 Cb 0.00 -4.23 0.01 0.00 0.01 0.00 0.00 72.50 68.30 2psu s THR 74 CO 0.00 0.26 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.36 2psu s VAL 75 N 0.46 1.37 -0.15 3.82 1.01 -0.01 -4.45 120.40 122.45 2psu s VAL 75 Ca 0.45 -0.59 -0.15 0.00 0.00 0.00 0.00 61.98 61.70 2psu s VAL 75 Cb -0.21 -1.25 -0.05 0.00 0.00 0.00 0.00 36.38 34.87 2psu s VAL 75 CO 0.26 0.41 0.33 -0.76 0.00 0.00 0.00 175.10 175.34 2psu s LEU 76 N 0.85 4.25 -0.12 3.92 1.43 0.60 -1.03 118.68 128.57 2psu s LEU 76 Ca -0.10 0.57 0.03 0.00 -1.03 0.00 0.00 54.13 53.60 2psu s LEU 76 Cb -0.15 -2.44 0.00 0.00 0.03 0.00 0.00 46.19 43.63 2psu s LEU 76 CO 0.01 0.08 -0.22 -0.69 0.23 0.00 0.00 176.35 175.76 2psu s VAL 77 N 0.50 2.13 -0.01 -1.59 1.01 0.44 0.27 120.40 123.16 2psu s VAL 77 Ca 0.18 -0.97 -0.05 0.00 0.00 0.00 0.00 61.98 61.14 2psu s VAL 77 Cb -0.13 -1.84 0.02 0.00 0.00 0.00 0.00 36.38 34.42 2psu s VAL 77 CO 0.05 0.55 0.22 0.61 0.00 0.00 0.00 175.10 176.53 2psu n GLY 78 N 3.83 0.44 2.19 4.51 0.00 -0.83 0.24 105.19 115.58 2psu n GLY 78 Ca -0.19 -0.85 -0.22 0.00 0.00 0.00 0.00 46.02 44.75 2psu n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2psu n PRO 79 N -0.16 2.53 -2.70 1.61 -0.04 -1.26 -2.38 135.00 132.60 2psu n PRO 79 Ca 0.01 -1.42 -0.38 0.00 -0.04 0.00 0.00 63.50 61.67 2psu n PRO 79 Cb 0.10 -2.30 -0.06 0.00 -0.04 0.00 0.00 33.50 31.19 2psu n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 2psu s THR 80 N 1.74 4.03 -0.66 0.52 -1.32 -1.26 -4.96 115.64 113.72 2psu s THR 80 Ca 0.62 1.74 0.24 0.00 -1.21 0.00 0.00 61.69 63.08 2psu s THR 80 Cb 0.23 -3.99 0.24 0.00 -1.51 0.00 0.00 72.50 67.48 2psu s THR 80 CO -0.02 0.19 1.72 -0.81 -2.21 0.00 0.00 174.62 173.48 2psu n PRO 81 N 0.64 0.18 -3.84 7.08 -0.04 -1.26 -4.64 135.00 133.11 2psu n PRO 81 Ca 0.02 0.31 -0.12 0.00 -0.04 0.00 0.00 63.50 63.67 2psu n PRO 81 Cb 0.49 -1.78 -0.11 0.00 -0.04 0.00 0.00 33.50 32.06 2psu n PRO 81 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2psu s VAL 82 N -3.19 0.04 0.04 0.52 1.01 -1.26 -5.08 120.40 112.48 2psu s VAL 82 Ca 0.07 -0.35 -0.30 0.00 0.00 0.00 0.00 61.98 61.40 2psu s VAL 82 Cb 0.11 -0.34 -0.05 0.00 0.00 0.00 0.00 36.38 36.10 2psu s VAL 82 CO 0.45 -0.19 1.16 0.20 0.00 0.00 0.00 175.10 176.72 2psu s ASN 83 N -0.66 7.12 -0.18 3.32 0.01 -1.26 -4.59 114.94 118.71 2psu s ASN 83 Ca -0.07 1.94 0.01 0.00 -0.71 0.00 0.00 52.86 54.02 2psu s ASN 83 Cb -0.04 -2.58 0.02 0.00 0.41 0.00 0.00 41.25 39.06 2psu s ASN 83 CO 0.01 -0.45 -0.18 -0.63 -1.51 0.00 0.00 177.10 174.34 2psu s ILE 84 N 1.18 1.94 -0.39 0.60 1.01 0.34 -0.61 121.20 125.27 2psu s ILE 84 Ca 0.57 -0.92 -0.19 0.00 0.00 0.00 0.00 60.65 60.12 2psu s ILE 84 Cb -0.28 -1.79 0.01 0.00 0.01 0.00 0.00 42.46 40.41 2psu s ILE 84 CO 0.28 0.47 0.54 -0.63 0.00 0.00 0.00 174.94 175.60 2psu s ILE 85 N 1.33 4.97 0.62 2.92 -1.09 0.85 -1.29 121.20 129.51 2psu s ILE 85 Ca 0.04 0.17 0.03 0.00 -2.23 0.00 0.00 60.65 58.66 2psu s ILE 85 Cb -0.14 -4.05 0.12 0.00 -1.58 0.00 0.00 42.46 36.81 2psu s ILE 85 CO -0.12 -0.37 0.86 0.61 -1.23 0.00 0.00 174.94 174.70 2psu n GLY 86 N 4.91 1.13 0.25 6.18 0.00 -1.21 -0.92 105.19 115.53 2psu n GLY 86 Ca -0.04 -2.10 0.07 0.00 0.00 0.00 0.00 46.02 43.95 2psu n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2psu h ARG 87 N 0.00 0.02 -0.52 1.61 3.08 -0.74 -1.56 114.38 116.26 2psu h ARG 87 Ca -0.29 -0.00 0.10 0.00 0.07 0.00 0.00 59.98 59.86 2psu h ARG 87 Cb 1.14 -0.00 -0.03 0.00 0.08 0.00 0.00 29.97 31.16 2psu h ARG 87 CO 0.34 0.07 0.36 -2.95 -1.07 0.00 0.00 179.97 176.72 2psu h ASN 88 N 0.02 0.25 0.01 7.04 -1.07 -1.80 -2.43 115.58 117.60 2psu h ASN 88 Ca 0.00 0.01 -0.37 0.00 0.07 0.00 0.00 56.30 56.01 2psu h ASN 88 Cb 0.10 -0.05 -0.07 0.00 -2.07 0.00 0.00 38.32 36.23 2psu h ASN 88 CO 0.01 0.15 -2.40 0.18 0.07 0.00 0.00 177.43 175.44 2psu n LEU 89 N -4.46 0.67 -0.25 6.14 4.77 -0.79 -4.37 117.00 118.72 2psu n LEU 89 Ca 0.08 -0.02 0.04 0.00 -0.03 0.00 0.00 56.01 56.09 2psu n LEU 89 Cb 0.39 0.18 0.28 0.00 -2.33 0.00 0.00 43.42 41.94 2psu n LEU 89 CO 0.35 0.59 1.24 -0.07 -1.33 0.00 0.00 177.39 178.17 2psu h LEU 90 N 0.00 0.82 -0.97 2.23 3.38 -1.13 -0.93 115.31 118.71 2psu h LEU 90 Ca -0.55 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.37 2psu h LEU 90 Cb 2.17 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 42.72 2psu h LEU 90 CO 0.01 0.53 0.16 0.71 0.09 0.00 0.00 178.44 179.94 2psu h THR 91 N 0.93 1.23 -0.21 0.22 1.35 -1.66 -1.36 112.91 113.42 2psu h THR 91 Ca 0.35 -0.83 -0.06 0.00 -0.55 0.00 0.00 66.41 65.32 2psu h THR 91 Cb 0.18 0.60 -0.01 0.00 -1.73 0.00 0.00 68.15 67.19 2psu h THR 91 CO -0.12 0.32 -0.14 1.56 -0.25 0.00 0.00 175.52 176.89 2psu h GLN 92 N 0.88 0.34 -0.51 4.72 4.20 -1.38 -2.40 115.11 120.96 2psu h GLN 92 Ca 0.19 -0.09 0.00 0.00 0.06 0.00 0.00 58.65 58.82 2psu h GLN 92 Cb 0.29 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 28.03 2psu h GLN 92 CO -0.00 0.48 0.00 0.44 -0.67 0.00 0.00 178.83 179.08 2psu n ILE 93 N -4.23 0.68 -1.42 2.54 -5.35 -1.02 -4.94 119.36 105.61 2psu n ILE 93 Ca -0.00 -0.74 -0.00 0.00 -0.27 0.00 0.00 62.75 61.74 2psu n ILE 93 Cb 0.30 0.50 -0.00 0.00 -1.74 0.00 0.00 39.64 38.70 2psu n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2psu n GLY 94 N 1.42 0.38 3.71 3.28 0.00 -0.90 -5.01 105.19 108.07 2psu n GLY 94 Ca 0.19 -1.01 -0.42 0.00 0.00 0.00 0.00 46.02 44.79 2psu n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2psu s THR 96 N 0.89 1.61 -0.11 0.00 -4.23 -1.26 -4.65 115.64 107.88 2psu s THR 96 Ca 0.52 -2.18 -0.10 0.00 -1.18 0.00 0.00 61.69 58.76 2psu s THR 96 Cb -0.23 -2.04 -0.05 0.00 1.34 0.00 0.00 72.50 71.52 2psu s THR 96 CO 0.29 -0.60 0.22 -0.76 -0.54 0.00 0.00 174.62 173.22 2psu s LEU 97 N -3.30 4.36 -0.03 4.79 1.43 -1.26 -5.10 118.68 119.58 2psu s LEU 97 Ca 0.22 0.54 0.01 0.00 -1.03 0.00 0.00 54.13 53.87 2psu s LEU 97 Cb 0.00 -2.22 0.02 0.00 0.03 0.00 0.00 46.19 44.02 2psu s LEU 97 CO 0.06 0.31 -0.01 0.20 0.23 0.00 0.00 176.35 177.14 2psu s ASN 98 N -0.60 0.48 0.00 2.29 -0.87 -1.26 -5.30 114.94 109.68 2psu s ASN 98 Ca 0.16 -0.05 0.00 0.00 -1.57 0.00 0.00 52.86 51.40 2psu s ASN 98 Cb -0.13 -0.22 0.00 0.00 -0.02 0.00 0.00 41.25 40.89 2psu s ASN 98 CO 0.05 -0.06 0.00 2.22 -2.57 0.00 0.00 177.10 176.74