#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ekx s GLN 2 N 0.00 3.84 -0.15 0.54 0.74 -1.26 -5.11 119.66 118.26 3ekx s GLN 2 Ca 0.00 -0.42 0.02 0.00 0.05 0.00 0.00 55.36 55.01 3ekx s GLN 2 Cb 0.00 -3.11 0.01 0.00 1.10 0.00 0.00 33.01 31.01 3ekx s GLN 2 CO 0.00 0.23 -0.20 0.42 -0.55 0.00 0.00 175.29 175.19 3ekx s ILE 3 N 0.46 2.19 0.70 -2.34 1.01 -1.26 -5.13 121.20 116.84 3ekx s ILE 3 Ca 0.01 -0.92 -0.05 0.00 0.00 0.00 0.00 60.65 59.68 3ekx s ILE 3 Cb -0.13 -1.90 0.08 0.00 0.01 0.00 0.00 42.46 40.51 3ekx s ILE 3 CO 0.01 0.54 1.00 0.42 0.00 0.00 0.00 174.94 176.91 3ekx s THR 4 N 0.94 2.29 -0.13 2.92 -4.23 -1.26 -5.05 115.64 111.13 3ekx s THR 4 Ca -0.04 -0.35 0.17 0.00 -1.18 0.00 0.00 61.69 60.29 3ekx s THR 4 Cb -0.15 -2.95 0.29 0.00 1.34 0.00 0.00 72.50 71.03 3ekx s THR 4 CO -0.04 0.00 1.15 0.18 -0.54 0.00 0.00 174.62 175.37 3ekx n LEU 5 N -2.89 2.23 0.24 4.79 4.77 -1.26 -4.57 117.00 120.31 3ekx n LEU 5 Ca 0.09 -3.05 0.11 0.00 -0.03 0.00 0.00 56.01 53.14 3ekx n LEU 5 Cb 0.60 -0.41 0.55 0.00 -2.33 0.00 0.00 43.42 41.83 3ekx n LEU 5 CO 0.49 0.77 0.86 -0.50 -1.33 0.00 0.00 177.39 177.69 3ekx h TRP 6 N 0.14 0.00 -2.43 -1.77 4.06 -2.07 -3.43 115.95 110.45 3ekx h TRP 6 Ca -0.00 0.00 -0.54 0.00 2.06 0.00 0.00 58.89 60.41 3ekx h TRP 6 Cb 1.04 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.06 3ekx h TRP 6 CO 0.11 0.18 -0.71 0.15 -3.56 0.00 0.00 178.44 174.60 3ekx s LYS 7 N -3.77 1.59 0.19 0.49 1.02 -1.26 -5.11 119.74 112.89 3ekx s LYS 7 Ca -0.00 -1.77 -0.33 0.00 0.02 0.00 0.00 55.97 53.89 3ekx s LYS 7 Cb 0.11 -1.42 -0.13 0.00 -0.52 0.00 0.00 37.83 35.86 3ekx s LYS 7 CO 0.61 0.17 1.60 0.54 -0.92 0.00 0.00 175.35 177.35 3ekx n ARG 8 N -0.59 2.33 -1.67 1.68 1.74 -1.26 -4.86 116.66 114.02 3ekx n ARG 8 Ca -0.06 0.84 -0.41 0.00 -0.77 0.00 0.00 57.85 57.45 3ekx n ARG 8 Cb 0.62 -2.62 -0.03 0.00 -1.02 0.00 0.00 32.46 29.41 3ekx n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 3ekx n PRO 9 N 3.33 2.20 -3.33 5.56 -0.04 -1.26 -4.93 135.00 136.53 3ekx n PRO 9 Ca 0.16 -2.38 -0.38 0.00 -0.04 0.00 0.00 63.50 60.85 3ekx n PRO 9 Cb 0.31 -3.24 -0.06 0.00 -0.04 0.00 0.00 33.50 30.47 3ekx n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3ekx s LEU 10 N 3.33 4.50 0.06 1.53 1.43 -1.26 -1.19 118.68 127.09 3ekx s LEU 10 Ca 0.55 1.19 -0.02 0.00 -1.03 0.00 0.00 54.13 54.82 3ekx s LEU 10 Cb 0.11 -2.86 -0.04 0.00 0.03 0.00 0.00 46.19 43.43 3ekx s LEU 10 CO 0.05 0.27 0.00 0.68 0.23 0.00 0.00 176.35 177.58 3ekx s VAL 11 N -1.13 0.20 0.03 -1.59 -7.23 -0.10 -4.95 120.40 105.63 3ekx s VAL 11 Ca 0.29 -1.75 -0.26 0.00 -1.81 0.00 0.00 61.98 58.44 3ekx s VAL 11 Cb -0.19 -1.55 -0.05 0.00 0.56 0.00 0.00 36.38 35.16 3ekx s VAL 11 CO 0.18 -0.92 0.83 -0.89 -0.31 0.00 0.00 175.10 173.99 3ekx s THR 12 N -3.92 4.77 0.20 5.32 2.01 -1.26 -0.71 115.64 122.04 3ekx s THR 12 Ca 0.08 1.75 0.10 0.00 0.31 0.00 0.00 61.69 63.94 3ekx s THR 12 Cb 0.08 -4.17 -0.04 0.00 0.01 0.00 0.00 72.50 68.37 3ekx s THR 12 CO -0.09 0.30 -0.16 0.27 -0.69 0.00 0.00 174.62 174.25 3ekx s ILE 13 N 0.28 2.81 -0.13 1.82 -4.36 0.80 -1.91 121.20 120.51 3ekx s ILE 13 Ca 0.42 -1.90 0.02 0.00 -0.26 0.00 0.00 60.65 58.93 3ekx s ILE 13 Cb -0.21 -2.39 0.01 0.00 1.25 0.00 0.00 42.46 41.12 3ekx s ILE 13 CO 0.24 -0.16 -0.19 -0.60 0.24 0.00 0.00 174.94 174.47 3ekx s ARG 14 N -2.90 2.71 -0.14 0.37 3.52 -0.56 -1.11 118.95 120.83 3ekx s ARG 14 Ca 0.24 -0.74 -0.07 0.00 -0.13 0.00 0.00 55.73 55.03 3ekx s ARG 14 Cb -0.08 -2.24 0.06 0.00 -1.56 0.00 0.00 34.95 31.13 3ekx s ARG 14 CO 0.13 -0.06 0.33 -1.50 -0.81 0.00 0.00 175.30 173.40 3ekx s ILE 15 N 0.94 -0.14 -1.39 4.11 2.07 -0.27 -1.58 121.20 124.95 3ekx s ILE 15 Ca -0.05 0.14 -0.05 0.00 -1.41 0.00 0.00 60.65 59.28 3ekx s ILE 15 Cb -0.15 -0.51 0.03 0.00 0.13 0.00 0.00 42.46 41.96 3ekx s ILE 15 CO -0.03 0.06 0.41 0.61 -1.91 0.00 0.00 174.94 174.07 3ekx n GLY 16 N 4.50 -0.50 2.34 1.50 0.00 -1.26 -1.47 105.19 110.29 3ekx n GLY 16 Ca -0.21 0.08 -0.02 0.00 0.00 0.00 0.00 46.02 45.87 3ekx n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3ekx n GLY 17 N -1.23 0.52 3.39 -0.02 0.00 -1.26 -5.02 105.19 101.57 3ekx n GLY 17 Ca -0.09 -0.20 -0.31 0.00 0.00 0.00 0.00 46.02 45.41 3ekx n GLY 17 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3ekx s GLN 18 N -1.35 2.10 -0.08 1.61 2.00 -0.55 -5.11 119.66 118.28 3ekx s GLN 18 Ca 0.00 -0.94 -0.15 0.00 -2.00 0.00 0.00 55.36 52.26 3ekx s GLN 18 Cb 0.00 -2.13 -0.05 0.00 0.80 0.00 0.00 33.01 31.64 3ekx s GLN 18 CO 0.00 0.55 0.39 -0.51 -0.50 0.00 0.00 175.29 175.23 3ekx s LEU 19 N -1.00 4.35 0.05 3.68 1.43 -1.26 -1.11 118.68 124.82 3ekx s LEU 19 Ca 0.12 0.78 0.00 0.00 -1.03 0.00 0.00 54.13 54.00 3ekx s LEU 19 Cb -0.10 -2.55 -0.03 0.00 0.03 0.00 0.00 46.19 43.54 3ekx s LEU 19 CO 0.02 0.17 -0.04 -0.54 0.23 0.00 0.00 176.35 176.18 3ekx s LYS 20 N -0.14 0.54 -0.06 1.70 1.02 -0.27 -4.99 119.74 117.56 3ekx s LYS 20 Ca 0.22 -1.00 -0.16 0.00 0.02 0.00 0.00 55.97 55.05 3ekx s LYS 20 Cb -0.15 0.06 -0.05 0.00 -0.52 0.00 0.00 37.83 37.17 3ekx s LYS 20 CO 0.10 -0.06 0.44 -1.21 -0.92 0.00 0.00 175.35 173.69 3ekx s GLU 21 N -2.89 4.14 0.05 1.68 0.41 -1.26 -0.14 118.70 120.69 3ekx s GLU 21 Ca -0.01 0.42 0.00 0.00 -0.41 0.00 0.00 54.97 54.97 3ekx s GLU 21 Cb 0.00 -3.33 -0.03 0.00 -1.78 0.00 0.00 34.13 28.99 3ekx s GLU 21 CO -0.05 0.43 -0.05 0.00 -0.49 0.00 0.00 175.26 175.10 3ekx s ALA 22 N -0.24 0.53 -0.24 5.21 0.00 0.11 -4.39 121.76 122.74 3ekx s ALA 22 Ca 0.24 -1.00 -0.10 0.00 0.00 0.00 0.00 51.96 51.10 3ekx s ALA 22 Cb -0.16 0.17 -0.05 0.00 0.00 0.00 0.00 23.12 23.08 3ekx s ALA 22 CO 0.12 -0.22 0.16 -1.17 0.00 0.00 0.00 175.76 174.65 3ekx s LEU 23 N -2.32 4.08 -0.47 0.00 2.96 0.11 -0.92 118.68 122.12 3ekx s LEU 23 Ca -0.01 0.09 -0.28 0.00 -0.22 0.00 0.00 54.13 53.71 3ekx s LEU 23 Cb -0.01 -2.10 0.00 0.00 0.50 0.00 0.00 46.19 44.59 3ekx s LEU 23 CO -0.04 0.06 1.50 -0.76 -1.32 0.00 0.00 176.35 175.79 3ekx s LEU 24 N 1.11 3.48 -0.34 -0.68 1.43 -0.33 -0.46 118.68 122.89 3ekx s LEU 24 Ca 0.07 0.65 0.02 0.00 -1.03 0.00 0.00 54.13 53.84 3ekx s LEU 24 Cb -0.14 -3.27 0.10 0.00 0.03 0.00 0.00 46.19 42.91 3ekx s LEU 24 CO 0.05 -1.65 0.09 -0.62 0.23 0.00 0.00 176.35 174.44 3ekx s ASP 25 N 4.77 4.40 0.42 2.29 -1.08 -0.44 -4.78 116.67 122.24 3ekx s ASP 25 Ca 0.61 -2.03 0.29 0.00 -0.52 0.00 0.00 52.55 50.90 3ekx s ASP 25 Cb -0.14 -1.30 1.15 0.00 -1.46 0.00 0.00 42.92 41.17 3ekx s ASP 25 CO 0.29 -0.38 1.86 0.71 0.52 0.00 0.00 175.17 178.17 3ekx h THR 26 N 6.43 0.00 -0.00 1.71 1.35 -1.93 -2.62 112.91 117.84 3ekx h THR 26 Ca -0.08 -0.43 0.00 0.00 -0.55 0.00 0.00 66.41 65.35 3ekx h THR 26 Cb 1.01 1.34 0.00 0.00 -1.73 0.00 0.00 68.15 68.76 3ekx h THR 26 CO 0.51 0.00 -0.10 0.61 -0.25 0.00 0.00 175.52 176.29 3ekx n GLY 27 N 0.14 -1.15 3.63 5.82 0.00 -1.26 -4.80 105.19 107.57 3ekx n GLY 27 Ca 0.02 -0.22 -0.35 0.00 0.00 0.00 0.00 46.02 45.47 3ekx n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ekx s ALA 28 N -2.63 3.44 0.16 4.61 0.00 -0.99 -4.99 121.76 121.37 3ekx s ALA 28 Ca 0.25 -0.82 -0.06 0.00 0.00 0.00 0.00 51.96 51.33 3ekx s ALA 28 Cb 0.20 -2.05 0.02 0.00 0.00 0.00 0.00 23.12 21.29 3ekx s ALA 28 CO 0.50 0.02 1.44 -0.44 0.00 0.00 0.00 175.76 177.28 3ekx h ASP 29 N 7.05 0.74 -2.08 0.00 3.32 -1.87 0.93 116.42 124.52 3ekx h ASP 29 Ca -0.38 -0.42 -0.56 0.00 0.02 0.00 0.00 57.03 55.70 3ekx h ASP 29 Cb 1.17 -0.21 -0.09 0.00 0.22 0.00 0.00 39.33 40.41 3ekx h ASP 29 CO 0.68 1.17 -0.61 -1.81 -1.72 0.00 0.00 179.24 176.96 3ekx s ASP 30 N -6.96 4.57 -0.24 6.45 1.01 -1.26 -2.53 116.67 117.72 3ekx s ASP 30 Ca -0.08 -0.71 -0.12 0.00 0.71 0.00 0.00 52.55 52.35 3ekx s ASP 30 Cb 0.10 -0.79 -0.05 0.00 1.01 0.00 0.00 42.92 43.19 3ekx s ASP 30 CO 0.86 -0.11 0.23 -0.89 0.21 0.00 0.00 175.17 175.47 3ekx s THR 31 N -2.37 5.31 -0.12 -1.27 2.01 -1.26 -3.24 115.64 114.70 3ekx s THR 31 Ca 0.34 0.32 -0.00 0.00 0.31 0.00 0.00 61.69 62.66 3ekx s THR 31 Cb -0.05 -3.57 0.02 0.00 0.01 0.00 0.00 72.50 68.92 3ekx s THR 31 CO 0.21 0.30 -0.09 -0.69 -0.69 0.00 0.00 174.62 173.66 3ekx s VAL 32 N 1.23 1.16 0.08 3.82 1.01 -0.37 -0.76 120.40 126.57 3ekx s VAL 32 Ca 0.11 -0.38 0.05 0.00 0.00 0.00 0.00 61.98 61.76 3ekx s VAL 32 Cb -0.14 -1.15 -0.04 0.00 0.00 0.00 0.00 36.38 35.05 3ekx s VAL 32 CO 0.06 0.39 -0.06 -0.76 0.00 0.00 0.00 175.10 174.73 3ekx s LEU 33 N 1.63 3.21 0.91 3.92 1.02 0.18 -0.57 118.68 128.97 3ekx s LEU 33 Ca 0.05 -0.26 -0.11 0.00 0.02 0.00 0.00 54.13 53.83 3ekx s LEU 33 Cb -0.13 -1.95 0.14 0.00 0.02 0.00 0.00 46.19 44.27 3ekx s LEU 33 CO -0.09 0.20 1.13 -0.62 0.02 0.00 0.00 176.35 177.00 3ekx n GLU 34 N 0.86 -0.37 -1.57 1.70 1.02 -1.26 -1.74 120.64 119.27 3ekx n GLU 34 Ca -0.13 -0.04 -0.60 0.00 -0.02 0.00 0.00 57.16 56.37 3ekx n GLU 34 Cb 0.52 -2.37 -0.08 0.00 -0.02 0.00 0.00 31.44 29.49 3ekx n GLU 34 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 3ekx n GLU 35 N -4.03 0.23 -3.58 3.49 4.07 -1.23 -4.60 120.64 114.99 3ekx n GLU 35 Ca 0.12 0.08 -0.06 0.00 -0.06 0.00 0.00 57.16 57.24 3ekx n GLU 35 Cb 0.52 -1.62 -0.02 0.00 -0.06 0.00 0.00 31.44 30.27 3ekx n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3ekx s MET 36 N 0.83 0.80 -0.10 5.31 0.23 -1.26 -5.05 119.30 120.06 3ekx s MET 36 Ca 0.93 -0.34 -0.16 0.00 -1.03 0.00 0.00 55.69 55.08 3ekx s MET 36 Cb -1.26 0.33 -0.05 0.00 -1.53 0.00 0.00 34.83 32.33 3ekx s MET 36 CO 0.61 -0.35 0.42 -0.80 -2.03 0.00 0.00 175.02 172.86 3ekx s ASN 37 N -2.57 6.66 0.05 -1.18 0.01 -1.26 -5.05 114.94 111.61 3ekx s ASN 37 Ca 0.08 0.79 0.05 0.00 -0.71 0.00 0.00 52.86 53.07 3ekx s ASN 37 Cb -0.01 -2.26 -0.02 0.00 0.41 0.00 0.00 41.25 39.37 3ekx s ASN 37 CO -0.06 0.11 -0.14 -0.76 -1.51 0.00 0.00 177.10 174.73 3ekx s LEU 38 N 0.15 2.21 0.62 0.60 1.43 -1.26 -5.02 118.68 117.40 3ekx s LEU 38 Ca 0.23 -0.51 -0.12 0.00 -1.03 0.00 0.00 54.13 52.70 3ekx s LEU 38 Cb -0.15 -0.59 -0.04 0.00 0.03 0.00 0.00 46.19 45.44 3ekx s LEU 38 CO 0.10 0.00 1.03 -2.16 0.23 0.00 0.00 176.35 175.55 3ekx s PRO 39 N -1.34 3.55 0.00 1.29 0.04 -1.26 -4.96 135.00 132.33 3ekx s PRO 39 Ca 0.01 0.81 0.00 0.00 0.04 0.00 0.00 61.00 61.86 3ekx s PRO 39 Cb -0.09 -2.07 0.00 0.00 0.04 0.00 0.00 34.50 32.38 3ekx s PRO 39 CO 0.02 -0.61 0.00 0.41 0.04 0.00 0.00 177.00 176.86 3ekx n GLY 40 N -2.48 0.13 3.77 0.56 0.00 -1.26 -4.97 105.19 100.95 3ekx n GLY 40 Ca 0.06 -1.96 -0.35 0.00 0.00 0.00 0.00 46.02 43.78 3ekx n GLY 40 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3ekx s LYS 41 N -1.23 3.32 0.15 1.61 0.00 -1.26 -5.07 119.74 117.26 3ekx s LYS 41 Ca 0.00 1.61 0.03 0.00 0.00 0.00 0.00 55.97 57.61 3ekx s LYS 41 Cb 0.00 -2.00 -0.05 0.00 0.00 0.00 0.00 37.83 35.78 3ekx s LYS 41 CO 0.00 -0.87 -0.05 1.67 0.00 0.00 0.00 175.35 176.10 3ekx s TRP 42 N -1.79 1.18 0.01 1.78 1.48 -1.26 -4.61 118.94 115.74 3ekx s TRP 42 Ca 0.73 -0.90 0.05 0.00 -1.06 0.00 0.00 56.10 54.92 3ekx s TRP 42 Cb -0.24 -0.65 -0.02 0.00 -1.16 0.00 0.00 33.47 31.40 3ekx s TRP 42 CO 0.28 -0.08 -0.15 -1.59 -4.06 0.00 0.00 176.95 171.35 3ekx s LYS 43 N -3.83 1.08 0.30 3.25 -2.85 -0.71 -4.90 119.74 112.08 3ekx s LYS 43 Ca 0.19 -0.64 -0.30 0.00 -1.00 0.00 0.00 55.97 54.22 3ekx s LYS 43 Cb 0.05 -1.07 -0.11 0.00 -2.06 0.00 0.00 37.83 34.64 3ekx s LYS 43 CO 0.01 0.28 1.54 -2.14 0.10 0.00 0.00 175.35 175.14 3ekx s PRO 44 N -0.72 4.15 0.06 1.78 0.02 -1.26 -1.05 135.00 137.97 3ekx s PRO 44 Ca 0.04 2.52 -0.02 0.00 0.02 0.00 0.00 61.00 63.56 3ekx s PRO 44 Cb -0.07 -3.03 -0.03 0.00 0.02 0.00 0.00 34.50 31.39 3ekx s PRO 44 CO 0.00 -0.56 0.01 0.15 -0.33 0.00 0.00 177.00 176.26 3ekx s LYS 45 N -0.80 0.65 -0.02 5.54 1.02 -0.21 -4.88 119.74 121.04 3ekx s LYS 45 Ca 0.60 -1.17 0.07 0.00 0.02 0.00 0.00 55.97 55.49 3ekx s LYS 45 Cb -0.46 0.23 -0.02 0.00 -0.52 0.00 0.00 37.83 37.06 3ekx s LYS 45 CO 0.50 -0.14 -0.24 -1.64 -0.92 0.00 0.00 175.35 172.92 3ekx s MET 46 N -3.89 1.99 0.09 1.68 -1.94 -1.26 -0.10 119.30 115.88 3ekx s MET 46 Ca 0.06 -0.85 0.04 0.00 -1.71 0.00 0.00 55.69 53.24 3ekx s MET 46 Cb 0.07 -1.89 -0.03 0.00 2.01 0.00 0.00 34.83 34.99 3ekx s MET 46 CO -0.10 0.49 -0.11 0.96 -0.01 0.00 0.00 175.02 176.25 3ekx s ILE 47 N -0.49 0.95 0.00 2.53 -4.36 -0.80 -4.98 121.20 114.06 3ekx s ILE 47 Ca 0.07 -1.53 0.08 0.00 -0.26 0.00 0.00 60.65 59.01 3ekx s ILE 47 Cb -0.10 -1.25 -0.02 0.00 1.25 0.00 0.00 42.46 42.34 3ekx s ILE 47 CO -0.00 -0.48 -0.25 -0.83 0.24 0.00 0.00 174.94 173.62 3ekx s GLY 48 N -2.24 1.34 0.00 6.27 0.00 -1.26 -1.08 107.32 110.34 3ekx s GLY 48 Ca 0.03 -1.16 0.00 0.00 0.00 0.00 0.00 44.72 43.59 3ekx s GLY 48 CO 0.01 -1.00 0.00 0.61 0.00 0.00 0.00 173.10 172.72 3ekx n GLY 49 N 2.20 5.30 3.75 0.20 0.00 -0.14 -4.99 105.19 111.52 3ekx n GLY 49 Ca -0.16 -1.67 -0.41 0.00 0.00 0.00 0.00 46.02 43.78 3ekx n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3ekx s ILE 50 N -0.88 2.61 0.00 -0.61 1.01 -1.26 -2.58 121.20 119.49 3ekx s ILE 50 Ca 0.00 0.54 0.00 0.00 0.00 0.00 0.00 60.65 61.19 3ekx s ILE 50 Cb 0.00 -3.35 0.00 0.00 0.01 0.00 0.00 42.46 39.12 3ekx s ILE 50 CO 0.00 0.10 0.00 0.61 0.00 0.00 0.00 174.94 175.65 3ekx n GLY 51 N 1.70 3.30 0.00 6.18 0.00 -1.26 -4.96 105.19 110.15 3ekx n GLY 51 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 3ekx n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3ekx n GLY 52 N -2.00 0.49 3.89 -0.02 0.00 -1.06 -5.07 105.19 101.42 3ekx n GLY 52 Ca 0.00 -2.13 -0.30 0.00 0.00 0.00 0.00 46.02 43.58 3ekx n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3ekx s PHE 53 N -0.50 3.43 0.18 1.61 0.40 -1.26 -0.96 117.98 120.88 3ekx s PHE 53 Ca 0.00 0.19 0.06 0.00 -0.60 0.00 0.00 56.93 56.58 3ekx s PHE 53 Cb 0.00 -1.71 -0.05 0.00 0.51 0.00 0.00 43.02 41.77 3ekx s PHE 53 CO 0.00 0.57 -0.12 0.96 0.70 0.00 0.00 175.22 177.33 3ekx s ILE 54 N -1.50 1.46 -0.10 0.64 -4.36 -0.24 -4.99 121.20 112.10 3ekx s ILE 54 Ca 0.34 -2.14 -0.19 0.00 -0.26 0.00 0.00 60.65 58.40 3ekx s ILE 54 Cb -0.13 -1.99 -0.04 0.00 1.25 0.00 0.00 42.46 41.55 3ekx s ILE 54 CO 0.27 -0.64 0.51 -0.54 0.24 0.00 0.00 174.94 174.78 3ekx s LYS 55 N -3.70 4.33 0.21 0.37 1.02 -1.26 -1.90 119.74 118.81 3ekx s LYS 55 Ca 0.21 0.52 0.04 0.00 0.02 0.00 0.00 55.97 56.76 3ekx s LYS 55 Cb 0.01 -3.42 -0.05 0.00 -0.52 0.00 0.00 37.83 33.85 3ekx s LYS 55 CO 0.04 0.18 -0.04 0.14 -0.92 0.00 0.00 175.35 174.76 3ekx s VAL 56 N 0.51 1.12 -0.23 3.17 -7.23 0.86 -4.44 120.40 114.16 3ekx s VAL 56 Ca 0.28 -2.05 -0.08 0.00 -1.81 0.00 0.00 61.98 58.32 3ekx s VAL 56 Cb -0.16 -2.21 -0.04 0.00 0.56 0.00 0.00 36.38 34.53 3ekx s VAL 56 CO 0.12 -0.44 0.09 -0.13 -0.31 0.00 0.00 175.10 174.43 3ekx s ARG 57 N -3.82 3.82 -0.33 4.82 0.52 0.80 -1.05 118.95 123.71 3ekx s ARG 57 Ca 0.25 -0.40 -0.15 0.00 -0.52 0.00 0.00 55.73 54.91 3ekx s ARG 57 Cb 0.05 -3.34 -0.01 0.00 0.52 0.00 0.00 34.95 32.16 3ekx s ARG 57 CO 0.07 -0.02 0.36 -1.14 0.02 0.00 0.00 175.30 174.59 3ekx s GLN 58 N 1.19 3.61 -0.22 3.54 0.74 -0.22 -1.01 119.66 127.29 3ekx s GLN 58 Ca 0.05 -0.37 -0.08 0.00 0.05 0.00 0.00 55.36 55.01 3ekx s GLN 58 Cb -0.14 -3.79 -0.04 0.00 1.10 0.00 0.00 33.01 30.14 3ekx s GLN 58 CO 0.04 -0.50 0.09 0.71 -0.55 0.00 0.00 175.29 175.08 3ekx s TYR 59 N 2.03 3.20 0.21 1.67 1.51 -0.21 -1.73 117.35 124.02 3ekx s TYR 59 Ca 0.12 -0.06 -0.01 0.00 -1.01 0.00 0.00 57.07 56.11 3ekx s TYR 59 Cb -0.16 -2.19 -0.04 0.00 -0.11 0.00 0.00 41.96 39.46 3ekx s TYR 59 CO 0.12 -0.06 0.41 -0.51 -1.11 0.00 0.00 175.55 174.40 3ekx s ASP 60 N 1.01 6.40 -1.18 2.29 1.01 -1.26 -0.70 116.67 124.23 3ekx s ASP 60 Ca 0.05 0.44 -0.03 0.00 0.71 0.00 0.00 52.55 53.72 3ekx s ASP 60 Cb -0.14 -2.03 0.00 0.00 1.01 0.00 0.00 42.92 41.77 3ekx s ASP 60 CO 0.03 -0.05 1.00 0.00 0.21 0.00 0.00 175.17 176.36 3ekx n GLN 61 N -0.65 -6.66 -3.65 8.23 1.13 -1.16 -4.88 117.38 109.73 3ekx n GLN 61 Ca -0.04 0.79 -0.38 0.00 -1.94 0.00 0.00 57.00 55.43 3ekx n GLN 61 Cb 0.54 -5.66 -0.12 0.00 0.11 0.00 0.00 30.24 25.11 3ekx n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 3ekx s ILE 62 N -3.32 4.79 0.14 5.09 -1.09 0.27 -4.70 121.20 122.38 3ekx s ILE 62 Ca 0.20 -0.15 -0.31 0.00 -2.23 0.00 0.00 60.65 58.16 3ekx s ILE 62 Cb -0.09 -3.33 -0.10 0.00 -1.58 0.00 0.00 42.46 37.36 3ekx s ILE 62 CO 0.68 0.20 1.61 -2.84 -1.23 0.00 0.00 174.94 173.36 3ekx s PRO 63 N 1.67 4.20 -0.01 2.79 0.02 -1.26 -1.84 135.00 140.57 3ekx s PRO 63 Ca 0.06 2.37 0.01 0.00 0.02 0.00 0.00 61.00 63.46 3ekx s PRO 63 Cb -0.16 -3.28 0.00 0.00 0.02 0.00 0.00 34.50 31.08 3ekx s PRO 63 CO 0.07 -0.65 -0.03 0.42 -0.33 0.00 0.00 177.00 176.48 3ekx s ILE 64 N 1.59 0.29 -0.26 2.83 1.01 -0.12 -4.42 121.20 122.12 3ekx s ILE 64 Ca 0.72 -0.11 -0.08 0.00 0.00 0.00 0.00 60.65 61.18 3ekx s ILE 64 Cb -0.43 -0.28 -0.02 0.00 0.01 0.00 0.00 42.46 41.74 3ekx s ILE 64 CO 0.32 0.10 0.08 -0.70 0.00 0.00 0.00 174.94 174.74 3ekx s GLU 65 N 0.17 3.57 -0.34 2.79 2.12 -0.62 -0.08 118.70 126.32 3ekx s GLU 65 Ca -0.01 -0.54 -0.04 0.00 0.36 0.00 0.00 54.97 54.74 3ekx s GLU 65 Cb -0.05 -3.36 0.06 0.00 0.26 0.00 0.00 34.13 31.05 3ekx s GLU 65 CO -0.00 -0.24 0.08 0.42 -0.54 0.00 0.00 175.26 174.98 3ekx s ILE 66 N 1.61 3.32 -1.47 -3.70 1.01 0.19 -1.50 121.20 120.66 3ekx s ILE 66 Ca 0.06 -1.43 -0.08 0.00 0.00 0.00 0.00 60.65 59.20 3ekx s ILE 66 Cb -0.15 -2.97 0.05 0.00 0.01 0.00 0.00 42.46 39.40 3ekx s ILE 66 CO 0.04 -0.25 0.75 0.00 0.00 0.00 0.00 174.94 175.48 3ekx n GLY 68 N -1.69 1.14 3.55 0.00 0.00 -1.26 -5.03 105.19 101.90 3ekx n GLY 68 Ca -0.13 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.55 3ekx n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3ekx s HIS 69 N -3.47 3.01 -0.06 1.61 4.02 -0.33 -5.09 115.29 114.98 3ekx s HIS 69 Ca 0.00 -0.13 -0.23 0.00 1.02 0.00 0.00 55.06 55.72 3ekx s HIS 69 Cb 0.00 -1.85 -0.04 0.00 -1.02 0.00 0.00 32.58 29.67 3ekx s HIS 69 CO 0.00 0.15 0.68 -1.59 1.02 0.00 0.00 174.74 175.00 3ekx s LYS 70 N -0.20 4.42 0.15 1.40 0.00 -1.26 0.53 119.74 124.78 3ekx s LYS 70 Ca 0.03 0.84 0.07 0.00 0.00 0.00 0.00 55.97 56.91 3ekx s LYS 70 Cb -0.13 -3.44 -0.04 0.00 0.00 0.00 0.00 37.83 34.23 3ekx s LYS 70 CO 0.02 0.10 -0.16 0.00 0.00 0.00 0.00 175.35 175.31 3ekx s ALA 71 N 0.69 1.78 -0.15 0.59 0.00 0.88 -4.70 121.76 120.85 3ekx s ALA 71 Ca 0.36 -1.41 -0.04 0.00 0.00 0.00 0.00 51.96 50.87 3ekx s ALA 71 Cb -0.18 -0.13 0.05 0.00 0.00 0.00 0.00 23.12 22.87 3ekx s ALA 71 CO 0.17 0.17 0.07 0.42 0.00 0.00 0.00 175.76 176.60 3ekx s ILE 72 N -2.14 0.03 0.00 0.00 1.01 -1.26 -0.94 121.20 117.90 3ekx s ILE 72 Ca 0.13 -0.14 0.00 0.00 0.00 0.00 0.00 60.65 60.64 3ekx s ILE 72 Cb -0.05 -0.59 0.00 0.00 0.01 0.00 0.00 42.46 41.83 3ekx s ILE 72 CO 0.05 -0.19 0.00 0.61 0.00 0.00 0.00 174.94 175.41 3ekx n GLY 73 N 5.24 1.73 3.72 6.18 0.00 -0.77 -4.74 105.19 116.56 3ekx n GLY 73 Ca -0.07 -0.80 -0.42 0.00 0.00 0.00 0.00 46.02 44.73 3ekx n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3ekx s THR 74 N -2.60 3.92 -0.06 2.61 2.01 -1.26 -0.56 115.64 119.69 3ekx s THR 74 Ca 0.00 1.44 0.01 0.00 0.31 0.00 0.00 61.69 63.45 3ekx s THR 74 Cb 0.00 -3.92 0.02 0.00 0.01 0.00 0.00 72.50 68.61 3ekx s THR 74 CO 0.00 0.15 -0.09 -0.69 -0.69 0.00 0.00 174.62 173.30 3ekx s VAL 75 N 0.73 0.91 -0.13 3.82 1.01 0.12 -4.50 120.40 122.37 3ekx s VAL 75 Ca 0.57 -0.33 -0.05 0.00 0.00 0.00 0.00 61.98 62.17 3ekx s VAL 75 Cb -0.30 -0.88 -0.04 0.00 0.00 0.00 0.00 36.38 35.17 3ekx s VAL 75 CO 0.31 0.31 0.06 -0.76 0.00 0.00 0.00 175.10 175.02 3ekx s LEU 76 N 0.90 3.87 -0.10 3.92 1.43 0.06 -1.05 118.68 127.72 3ekx s LEU 76 Ca -0.11 0.20 0.04 0.00 -1.03 0.00 0.00 54.13 53.23 3ekx s LEU 76 Cb -0.15 -1.94 0.00 0.00 0.03 0.00 0.00 46.19 44.14 3ekx s LEU 76 CO 0.01 0.31 -0.23 -0.69 0.23 0.00 0.00 176.35 175.98 3ekx s VAL 77 N -0.44 2.00 -0.72 -1.59 1.01 -0.18 0.47 120.40 120.95 3ekx s VAL 77 Ca 0.10 -0.98 0.00 0.00 0.00 0.00 0.00 61.98 61.09 3ekx s VAL 77 Cb -0.12 -1.73 0.00 0.00 0.00 0.00 0.00 36.38 34.53 3ekx s VAL 77 CO 0.02 0.55 0.00 0.61 0.00 0.00 0.00 175.10 176.28 3ekx n GLY 78 N 3.57 -1.26 3.56 4.51 0.00 -0.71 -0.14 105.19 114.72 3ekx n GLY 78 Ca -0.19 -0.86 -0.31 0.00 0.00 0.00 0.00 46.02 44.65 3ekx n GLY 78 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3ekx s PRO 79 N -0.29 2.81 0.03 1.61 0.04 -1.26 -3.53 135.00 134.41 3ekx s PRO 79 Ca 0.00 -0.39 0.07 0.00 0.04 0.00 0.00 61.00 60.72 3ekx s PRO 79 Cb 0.00 -5.04 -0.02 0.00 0.04 0.00 0.00 34.50 29.48 3ekx s PRO 79 CO 0.00 -3.02 -0.20 -0.08 0.04 0.00 0.00 177.00 173.75 3ekx s THR 80 N 8.72 1.57 0.36 1.26 -1.32 -1.26 -5.03 115.64 119.94 3ekx s THR 80 Ca 0.63 -1.10 0.24 0.00 -1.21 0.00 0.00 61.69 60.25 3ekx s THR 80 Cb -0.06 -1.36 0.25 0.00 -1.51 0.00 0.00 72.50 69.82 3ekx s THR 80 CO -0.00 0.22 1.99 -0.65 -2.21 0.00 0.00 174.62 173.97 3ekx h PRO 81 N 5.03 0.00 -3.51 7.08 0.11 -1.98 -3.44 132.00 135.29 3ekx h PRO 81 Ca -0.41 0.00 -0.17 0.00 0.11 0.00 0.00 66.00 65.53 3ekx h PRO 81 Cb 1.16 0.00 -0.24 0.00 0.11 0.00 0.00 31.00 32.03 3ekx h PRO 81 CO 0.45 0.18 -0.55 0.08 -0.21 0.00 0.00 178.00 177.95 3ekx s VAL 82 N -4.12 0.05 0.11 3.15 1.01 -1.26 -5.08 120.40 114.25 3ekx s VAL 82 Ca -0.02 -0.38 -0.31 0.00 0.00 0.00 0.00 61.98 61.27 3ekx s VAL 82 Cb 0.13 -0.30 -0.08 0.00 0.00 0.00 0.00 36.38 36.12 3ekx s VAL 82 CO 0.62 -0.21 1.49 0.20 0.00 0.00 0.00 175.10 177.21 3ekx s ASN 83 N -0.69 6.71 -0.14 3.32 0.01 -1.26 -4.67 114.94 118.23 3ekx s ASN 83 Ca -0.08 2.42 0.02 0.00 -0.71 0.00 0.00 52.86 54.51 3ekx s ASN 83 Cb -0.05 -2.58 0.01 0.00 0.41 0.00 0.00 41.25 39.05 3ekx s ASN 83 CO 0.01 -0.76 -0.19 -0.63 -1.51 0.00 0.00 177.10 174.02 3ekx s ILE 84 N 1.54 1.85 -0.41 0.60 1.01 0.27 0.09 121.20 126.14 3ekx s ILE 84 Ca 0.68 -0.85 -0.17 0.00 0.00 0.00 0.00 60.65 60.31 3ekx s ILE 84 Cb -0.39 -1.66 0.02 0.00 0.01 0.00 0.00 42.46 40.44 3ekx s ILE 84 CO 0.30 0.51 0.43 -0.63 0.00 0.00 0.00 174.94 175.56 3ekx s ILE 85 N 0.97 5.09 0.53 2.92 -1.09 0.40 -1.24 121.20 128.77 3ekx s ILE 85 Ca -0.05 -0.30 0.04 0.00 -2.23 0.00 0.00 60.65 58.11 3ekx s ILE 85 Cb -0.15 -4.02 0.10 0.00 -1.58 0.00 0.00 42.46 36.81 3ekx s ILE 85 CO -0.04 -0.39 0.73 0.61 -1.23 0.00 0.00 174.94 174.62 3ekx n GLY 86 N 5.09 1.30 0.27 6.18 0.00 -1.20 -1.33 105.19 115.50 3ekx n GLY 86 Ca -0.07 -2.11 0.10 0.00 0.00 0.00 0.00 46.02 43.93 3ekx n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3ekx h ARG 87 N 0.00 0.00 -0.46 1.61 3.08 -0.78 -0.80 114.38 117.03 3ekx h ARG 87 Ca -0.24 0.00 0.04 0.00 0.07 0.00 0.00 59.98 59.85 3ekx h ARG 87 Cb 1.00 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 31.03 3ekx h ARG 87 CO 0.30 0.00 0.31 -2.95 -1.07 0.00 0.00 179.97 176.56 3ekx h ASN 88 N 0.00 0.40 0.00 7.04 -1.07 -1.76 -1.70 115.58 118.49 3ekx h ASN 88 Ca 0.02 -0.00 -0.27 0.00 0.07 0.00 0.00 56.30 56.11 3ekx h ASN 88 Cb 0.08 -0.09 -0.05 0.00 -2.07 0.00 0.00 38.32 36.18 3ekx h ASN 88 CO -0.00 0.27 -2.27 0.18 0.07 0.00 0.00 177.43 175.68 3ekx n LEU 89 N -4.48 0.00 -0.22 6.14 4.77 -0.62 -4.05 117.00 118.54 3ekx n LEU 89 Ca 0.05 0.00 -0.02 0.00 -0.03 0.00 0.00 56.01 56.01 3ekx n LEU 89 Cb 0.19 0.37 0.18 0.00 -2.33 0.00 0.00 43.42 41.82 3ekx n LEU 89 CO 0.35 0.37 1.13 -0.07 -1.33 0.00 0.00 177.39 177.83 3ekx h LEU 90 N 0.00 0.91 -0.91 2.23 3.38 -0.98 -1.68 115.31 118.27 3ekx h LEU 90 Ca -0.40 -0.09 -0.07 0.00 0.09 0.00 0.00 57.88 57.41 3ekx h LEU 90 Cb 1.91 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 42.40 3ekx h LEU 90 CO 0.02 0.76 0.05 0.71 0.09 0.00 0.00 178.44 180.07 3ekx h THR 91 N 1.02 1.24 -0.33 0.22 1.35 -1.50 -1.13 112.91 113.77 3ekx h THR 91 Ca 0.25 -0.96 -0.06 0.00 -0.55 0.00 0.00 66.41 65.09 3ekx h THR 91 Cb 0.07 0.78 -0.02 0.00 -1.73 0.00 0.00 68.15 67.26 3ekx h THR 91 CO -0.04 0.35 -0.03 1.56 -0.25 0.00 0.00 175.52 177.11 3ekx h GLN 92 N 0.80 0.52 -0.19 4.72 4.20 -1.46 -2.42 115.11 121.29 3ekx h GLN 92 Ca 0.16 -0.12 0.00 0.00 0.06 0.00 0.00 58.65 58.75 3ekx h GLN 92 Cb 0.41 -0.07 0.00 0.00 0.30 0.00 0.00 27.48 28.12 3ekx h GLN 92 CO 0.01 0.57 0.00 0.44 -0.67 0.00 0.00 178.83 179.19 3ekx n ILE 93 N -4.26 0.24 -1.69 2.54 -5.35 -0.93 -4.93 119.36 104.97 3ekx n ILE 93 Ca 0.01 -0.37 -0.01 0.00 -0.27 0.00 0.00 62.75 62.12 3ekx n ILE 93 Cb 0.27 0.38 -0.00 0.00 -1.74 0.00 0.00 39.64 38.54 3ekx n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3ekx n GLY 94 N 1.13 0.37 3.71 3.28 0.00 -0.91 -5.01 105.19 107.77 3ekx n GLY 94 Ca 0.16 -0.91 -0.42 0.00 0.00 0.00 0.00 46.02 44.85 3ekx n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ekx s THR 96 N 0.78 1.37 -0.07 0.00 -4.23 -1.26 -4.68 115.64 107.55 3ekx s THR 96 Ca 0.52 -2.11 -0.08 0.00 -1.18 0.00 0.00 61.69 58.84 3ekx s THR 96 Cb -0.23 -2.04 -0.04 0.00 1.34 0.00 0.00 72.50 71.53 3ekx s THR 96 CO 0.29 -0.59 0.21 -0.76 -0.54 0.00 0.00 174.62 173.22 3ekx s LEU 97 N -3.26 4.40 -0.06 4.79 1.43 -1.26 -5.10 118.68 119.62 3ekx s LEU 97 Ca 0.22 0.56 -0.04 0.00 -1.03 0.00 0.00 54.13 53.84 3ekx s LEU 97 Cb 0.02 -2.29 0.03 0.00 0.03 0.00 0.00 46.19 43.98 3ekx s LEU 97 CO 0.05 0.36 0.14 0.20 0.23 0.00 0.00 176.35 177.33 3ekx s ASN 98 N -1.20 -0.13 0.00 2.29 0.01 -1.26 -5.29 114.94 109.36 3ekx s ASN 98 Ca 0.19 0.29 0.00 0.00 -0.71 0.00 0.00 52.86 52.64 3ekx s ASN 98 Cb -0.13 0.23 0.00 0.00 0.41 0.00 0.00 41.25 41.76 3ekx s ASN 98 CO 0.08 -0.10 0.00 2.22 -1.51 0.00 0.00 177.10 177.79