#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a94 s GLN 2 N 0.00 2.74 -0.17 0.54 0.74 -1.26 -5.10 119.66 117.14 1a94 s GLN 2 Ca 0.00 -0.74 -0.04 0.00 0.05 0.00 0.00 55.36 54.63 1a94 s GLN 2 Cb 0.00 -2.35 -0.02 0.00 1.10 0.00 0.00 33.01 31.74 1a94 s GLN 2 CO 0.00 -0.16 -0.03 0.42 -0.55 0.00 0.00 175.29 174.97 1a94 s ILE 3 N 1.21 3.86 0.44 -2.34 1.09 -1.26 -5.10 121.20 119.10 1a94 s ILE 3 Ca 0.01 -0.36 -0.08 0.00 -1.10 0.00 0.00 60.65 59.13 1a94 s ILE 3 Cb -0.14 -2.71 -0.05 0.00 -1.06 0.00 0.00 42.46 38.50 1a94 s ILE 3 CO -0.09 0.47 0.77 0.42 -0.10 0.00 0.00 174.94 176.41 1a94 s THR 4 N 0.65 4.86 -0.30 2.92 -4.23 -1.26 -5.04 115.64 113.24 1a94 s THR 4 Ca -0.02 0.39 0.15 0.00 -1.18 0.00 0.00 61.69 61.03 1a94 s THR 4 Cb -0.14 -3.80 0.75 0.00 1.34 0.00 0.00 72.50 70.65 1a94 s THR 4 CO 0.02 -0.69 1.67 0.18 -0.54 0.00 0.00 174.62 175.27 1a94 n LEU 5 N -1.79 5.27 -0.36 4.79 7.99 -1.26 -4.43 117.00 127.21 1a94 n LEU 5 Ca 0.01 -2.91 -0.03 0.00 -0.01 0.00 0.00 56.01 53.08 1a94 n LEU 5 Cb 0.55 -0.65 0.10 0.00 -0.11 0.00 0.00 43.42 43.31 1a94 n LEU 5 CO 0.51 0.66 1.27 -0.50 -1.51 0.00 0.00 177.39 177.81 1a94 h TRP 6 N 3.54 1.24 -1.72 -1.77 4.06 -2.06 -3.43 115.95 115.80 1a94 h TRP 6 Ca 0.00 0.02 -0.62 0.00 2.06 0.00 0.00 58.89 60.35 1a94 h TRP 6 Cb 1.83 -0.41 -0.12 0.00 -1.00 0.00 0.00 29.16 29.45 1a94 h TRP 6 CO 0.94 0.79 -0.60 -1.59 -3.56 0.00 0.00 178.44 174.42 1a94 s LYS 7 N -6.06 1.97 0.21 0.49 -2.85 -1.26 -5.09 119.74 107.15 1a94 s LYS 7 Ca -0.13 -2.02 -0.32 0.00 -1.00 0.00 0.00 55.97 52.50 1a94 s LYS 7 Cb 0.18 -1.72 -0.13 0.00 -2.06 0.00 0.00 37.83 34.10 1a94 s LYS 7 CO 0.82 -0.01 1.66 0.54 0.10 0.00 0.00 175.35 178.46 1a94 n ARG 8 N -0.97 2.56 -2.46 1.78 1.74 -1.26 -4.87 116.66 113.18 1a94 n ARG 8 Ca -0.04 0.92 -0.38 0.00 -0.77 0.00 0.00 57.85 57.58 1a94 n ARG 8 Cb 0.66 -2.73 -0.03 0.00 -1.02 0.00 0.00 32.46 29.33 1a94 n ARG 8 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 1a94 s PRO 9 N 0.85 3.37 -0.13 5.56 0.04 -1.26 -4.97 135.00 138.46 1a94 s PRO 9 Ca 0.75 -0.91 -0.12 0.00 0.04 0.00 0.00 61.00 60.75 1a94 s PRO 9 Cb -0.56 -5.24 -0.05 0.00 0.04 0.00 0.00 34.50 28.69 1a94 s PRO 9 CO 0.36 -2.43 0.26 -0.51 0.04 0.00 0.00 177.00 174.73 1a94 s LEU 10 N 5.99 4.30 0.16 -3.56 2.01 -1.26 -1.42 118.68 124.90 1a94 s LEU 10 Ca 0.50 0.54 0.03 0.00 0.01 0.00 0.00 54.13 55.21 1a94 s LEU 10 Cb -0.02 -2.32 -0.05 0.00 0.01 0.00 0.00 46.19 43.82 1a94 s LEU 10 CO -0.07 0.20 -0.05 0.68 1.01 0.00 0.00 176.35 178.13 1a94 s VAL 11 N -0.08 0.92 -0.11 -1.59 -7.23 0.18 -4.94 120.40 107.55 1a94 s VAL 11 Ca 0.16 -2.01 -0.14 0.00 -1.81 0.00 0.00 61.98 58.19 1a94 s VAL 11 Cb -0.13 -1.98 -0.05 0.00 0.56 0.00 0.00 36.38 34.78 1a94 s VAL 11 CO 0.05 -0.62 0.32 0.28 -0.31 0.00 0.00 175.10 174.82 1a94 s THR 12 N -3.49 5.25 0.37 5.32 -1.32 -1.26 -0.27 115.64 120.23 1a94 s THR 12 Ca 0.20 0.62 0.09 0.00 -1.21 0.00 0.00 61.69 61.38 1a94 s THR 12 Cb 0.05 -3.64 -0.07 0.00 -1.51 0.00 0.00 72.50 67.33 1a94 s THR 12 CO 0.02 0.46 -0.04 0.27 -2.21 0.00 0.00 174.62 173.12 1a94 s ILE 13 N -0.10 2.21 -0.19 5.08 -4.36 0.03 -1.36 121.20 122.51 1a94 s ILE 13 Ca 0.19 -2.09 -0.01 0.00 -0.26 0.00 0.00 60.65 58.47 1a94 s ILE 13 Cb -0.14 -2.79 0.05 0.00 1.25 0.00 0.00 42.46 40.84 1a94 s ILE 13 CO 0.07 -0.13 -0.01 -0.54 0.24 0.00 0.00 174.94 174.57 1a94 s LYS 14 N -3.66 1.09 -0.02 0.37 -0.14 0.54 -0.58 119.74 117.33 1a94 s LYS 14 Ca 0.34 -0.57 0.05 0.00 -1.36 0.00 0.00 55.97 54.43 1a94 s LYS 14 Cb 0.05 -2.17 -0.01 0.00 -1.68 0.00 0.00 37.83 34.02 1a94 s LYS 14 CO 0.18 -0.57 -0.17 0.96 -0.76 0.00 0.00 175.35 174.98 1a94 s ILE 15 N 1.69 1.39 0.00 2.17 -4.36 -0.30 -1.76 121.20 120.02 1a94 s ILE 15 Ca -0.02 -0.75 0.00 0.00 -0.26 0.00 0.00 60.65 59.63 1a94 s ILE 15 Cb -0.17 -1.16 0.00 0.00 1.25 0.00 0.00 42.46 42.38 1a94 s ILE 15 CO -0.07 0.39 0.00 0.61 0.24 0.00 0.00 174.94 176.11 1a94 n GLY 16 N 2.70 2.50 1.99 6.27 0.00 -1.26 -1.77 105.19 115.61 1a94 n GLY 16 Ca -0.15 -0.45 -0.24 0.00 0.00 0.00 0.00 46.02 45.17 1a94 n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1a94 n GLY 17 N 0.00 5.84 3.17 -0.02 0.00 -1.26 -4.98 105.19 107.93 1a94 n GLY 17 Ca 0.00 -2.19 -0.18 0.00 0.00 0.00 0.00 46.02 43.65 1a94 n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1a94 s GLN 18 N -3.61 0.83 0.02 1.61 -0.21 -0.73 -5.13 119.66 112.43 1a94 s GLN 18 Ca 0.55 -0.94 -0.17 0.00 0.02 0.00 0.00 55.36 54.82 1a94 s GLN 18 Cb 0.45 -0.83 -0.06 0.00 1.00 0.00 0.00 33.01 33.57 1a94 s GLN 18 CO 0.02 0.19 0.48 -0.51 -2.12 0.00 0.00 175.29 173.34 1a94 s LEU 19 N -1.70 4.48 0.32 2.90 1.02 -1.26 -1.15 118.68 123.29 1a94 s LEU 19 Ca -0.02 1.07 0.01 0.00 0.02 0.00 0.00 54.13 55.21 1a94 s LEU 19 Cb -0.10 -2.72 -0.01 0.00 0.02 0.00 0.00 46.19 43.38 1a94 s LEU 19 CO 0.02 0.28 0.37 -0.54 0.02 0.00 0.00 176.35 176.50 1a94 s LYS 20 N -0.94 1.77 -0.14 1.70 1.02 0.25 -4.98 119.74 118.41 1a94 s LYS 20 Ca 0.26 -1.81 0.02 0.00 0.02 0.00 0.00 55.97 54.46 1a94 s LYS 20 Cb -0.18 0.39 0.01 0.00 -0.52 0.00 0.00 37.83 37.53 1a94 s LYS 20 CO 0.15 -0.69 -0.22 -2.00 -0.92 0.00 0.00 175.35 171.67 1a94 s GLU 21 N -3.35 3.00 0.13 1.68 2.12 -1.26 -0.79 118.70 120.23 1a94 s GLU 21 Ca 0.35 -0.85 0.06 0.00 0.36 0.00 0.00 54.97 54.89 1a94 s GLU 21 Cb 0.01 -2.44 -0.04 0.00 0.26 0.00 0.00 34.13 31.92 1a94 s GLU 21 CO 0.21 -0.04 -0.14 0.00 -0.54 0.00 0.00 175.26 174.75 1a94 s ALA 22 N 0.88 1.50 -0.17 6.30 0.00 0.62 -4.45 121.76 126.45 1a94 s ALA 22 Ca -0.05 -1.32 -0.12 0.00 0.00 0.00 0.00 51.96 50.47 1a94 s ALA 22 Cb -0.15 -0.07 -0.05 0.00 0.00 0.00 0.00 23.12 22.85 1a94 s ALA 22 CO -0.03 0.09 0.24 -1.17 0.00 0.00 0.00 175.76 174.88 1a94 s LEU 23 N -2.52 4.24 -0.37 0.00 2.96 0.92 -0.64 118.68 123.25 1a94 s LEU 23 Ca 0.10 0.42 -0.28 0.00 -0.22 0.00 0.00 54.13 54.14 1a94 s LEU 23 Cb -0.04 -2.27 0.02 0.00 0.50 0.00 0.00 46.19 44.39 1a94 s LEU 23 CO 0.03 0.14 1.05 -0.76 -1.32 0.00 0.00 176.35 175.49 1a94 s LEU 24 N 0.38 3.87 -0.35 -0.68 1.02 -0.51 -0.68 118.68 121.73 1a94 s LEU 24 Ca 0.14 0.77 0.01 0.00 0.02 0.00 0.00 54.13 55.06 1a94 s LEU 24 Cb -0.12 -3.47 0.09 0.00 0.02 0.00 0.00 46.19 42.71 1a94 s LEU 24 CO 0.02 -0.97 0.08 -0.62 0.02 0.00 0.00 176.35 174.88 1a94 s ASP 25 N 1.93 4.91 0.40 2.29 -1.08 -0.15 -4.78 116.67 120.19 1a94 s ASP 25 Ca 0.44 -1.95 0.29 0.00 -0.52 0.00 0.00 52.55 50.81 1a94 s ASP 25 Cb -0.11 -1.70 1.23 0.00 -1.46 0.00 0.00 42.92 40.88 1a94 s ASP 25 CO 0.21 -0.40 1.86 0.74 0.52 0.00 0.00 175.17 178.09 1a94 h THR 26 N 6.53 0.00 -0.56 1.71 2.02 -1.93 -2.26 112.91 118.42 1a94 h THR 26 Ca -0.10 -0.32 0.00 0.00 0.77 0.00 0.00 66.41 66.76 1a94 h THR 26 Cb 1.04 1.16 0.00 0.00 -1.74 0.00 0.00 68.15 68.61 1a94 h THR 26 CO 0.57 0.00 0.00 0.61 0.37 0.00 0.00 175.52 177.07 1a94 n GLY 27 N -0.11 2.84 3.31 2.16 0.00 -1.26 -4.86 105.19 107.27 1a94 n GLY 27 Ca 0.01 -0.76 -0.36 0.00 0.00 0.00 0.00 46.02 44.92 1a94 n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a94 s ALA 28 N -1.58 2.89 0.27 4.61 0.00 -0.85 -4.98 121.76 122.12 1a94 s ALA 28 Ca 0.44 -1.28 0.06 0.00 0.00 0.00 0.00 51.96 51.18 1a94 s ALA 28 Cb 0.27 -1.84 0.36 0.00 0.00 0.00 0.00 23.12 21.91 1a94 s ALA 28 CO 0.23 -0.61 1.64 -0.44 0.00 0.00 0.00 175.76 176.57 1a94 h ASP 29 N 8.14 0.25 -1.70 0.00 3.32 -1.89 -0.95 116.42 123.58 1a94 h ASP 29 Ca -0.37 -0.12 -0.52 0.00 0.02 0.00 0.00 57.03 56.03 1a94 h ASP 29 Cb 1.15 -0.07 -0.06 0.00 0.22 0.00 0.00 39.33 40.57 1a94 h ASP 29 CO 0.60 0.71 -0.46 -1.81 -1.72 0.00 0.00 179.24 176.56 1a94 s ASP 30 N -6.88 4.88 -0.19 6.45 1.01 -1.26 -2.98 116.67 117.69 1a94 s ASP 30 Ca -0.04 -0.77 -0.05 0.00 0.71 0.00 0.00 52.55 52.40 1a94 s ASP 30 Cb 0.13 -0.68 -0.02 0.00 1.01 0.00 0.00 42.92 43.36 1a94 s ASP 30 CO 0.78 -0.47 -0.01 -0.89 0.21 0.00 0.00 175.17 174.79 1a94 s THR 31 N -2.45 3.91 -0.11 -1.27 2.01 -1.26 -3.31 115.64 113.16 1a94 s THR 31 Ca 0.42 -0.33 0.00 0.00 0.31 0.00 0.00 61.69 62.10 1a94 s THR 31 Cb -0.02 -2.76 0.02 0.00 0.01 0.00 0.00 72.50 69.75 1a94 s THR 31 CO 0.25 0.44 -0.10 0.54 -0.69 0.00 0.00 174.62 175.06 1a94 s VAL 32 N 0.93 1.16 0.11 3.82 0.11 -0.79 -1.05 120.40 124.68 1a94 s VAL 32 Ca 0.01 -0.40 0.03 0.00 -2.93 0.00 0.00 61.98 58.69 1a94 s VAL 32 Cb -0.14 -1.13 -0.04 0.00 -1.53 0.00 0.00 36.38 33.54 1a94 s VAL 32 CO 0.02 0.38 0.14 -0.63 -3.33 0.00 0.00 175.10 171.68 1a94 s ILE 33 N 1.41 4.72 0.85 7.04 1.09 0.36 -1.45 121.20 135.22 1a94 s ILE 33 Ca 0.00 -0.82 -0.11 0.00 -1.10 0.00 0.00 60.65 58.62 1a94 s ILE 33 Cb -0.13 -3.34 0.11 0.00 -1.06 0.00 0.00 42.46 38.03 1a94 s ILE 33 CO -0.06 0.02 1.16 -0.70 -0.10 0.00 0.00 174.94 175.26 1a94 s GLU 34 N -2.76 1.48 0.10 2.79 -6.30 -1.26 -1.44 118.70 111.32 1a94 s GLU 34 Ca 0.31 1.57 -0.36 0.00 -2.50 0.00 0.00 54.97 53.99 1a94 s GLU 34 Cb -0.11 -1.78 -0.16 0.00 0.00 0.00 0.00 34.13 32.08 1a94 s GLU 34 CO 0.24 -2.29 1.38 0.39 0.02 0.00 0.00 175.26 175.00 1a94 n GLU 35 N -3.73 1.34 -3.62 4.30 -0.58 -1.05 -4.45 120.64 112.86 1a94 n GLU 35 Ca 0.12 0.48 -0.09 0.00 -0.42 0.00 0.00 57.16 57.25 1a94 n GLU 35 Cb 0.52 -2.15 -0.06 0.00 -0.57 0.00 0.00 31.44 29.17 1a94 n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1a94 s MET 36 N 0.54 0.50 -0.75 3.49 0.23 -1.26 -5.01 119.30 117.04 1a94 s MET 36 Ca 0.83 0.42 -0.26 0.00 -1.03 0.00 0.00 55.69 55.65 1a94 s MET 36 Cb -0.90 0.24 0.02 0.00 -1.53 0.00 0.00 34.83 32.67 1a94 s MET 36 CO 0.45 -0.10 1.42 -1.12 -2.03 0.00 0.00 175.02 173.65 1a94 s SER 37 N -0.22 6.01 -0.17 -1.18 0.01 -1.26 -4.98 113.70 111.91 1a94 s SER 37 Ca 0.02 -0.43 -0.06 0.00 1.31 0.00 0.00 55.95 56.79 1a94 s SER 37 Cb -0.04 -2.56 -0.04 0.00 0.21 0.00 0.00 66.02 63.60 1a94 s SER 37 CO -0.04 -1.93 0.03 -0.76 0.41 0.00 0.00 173.24 170.95 1a94 s LEU 38 N 6.38 3.66 0.61 2.44 1.43 -1.26 -5.07 118.68 126.86 1a94 s LEU 38 Ca 0.43 0.02 -0.18 0.00 -1.03 0.00 0.00 54.13 53.38 1a94 s LEU 38 Cb -0.08 -1.91 -0.02 0.00 0.03 0.00 0.00 46.19 44.21 1a94 s LEU 38 CO 0.13 0.17 1.16 -2.16 0.23 0.00 0.00 176.35 175.89 1a94 s PRO 39 N 0.36 2.92 0.00 1.29 0.04 -1.26 -4.89 135.00 133.45 1a94 s PRO 39 Ca 0.01 1.66 0.00 0.00 0.04 0.00 0.00 61.00 62.71 1a94 s PRO 39 Cb -0.13 -1.94 0.00 0.00 0.04 0.00 0.00 34.50 32.47 1a94 s PRO 39 CO 0.01 -1.21 0.00 0.41 0.04 0.00 0.00 177.00 176.25 1a94 n GLY 40 N 0.17 3.11 3.92 0.56 0.00 -1.26 -5.08 105.19 106.61 1a94 n GLY 40 Ca 0.12 -1.94 -0.26 0.00 0.00 0.00 0.00 46.02 43.94 1a94 n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1a94 s ARG 41 N -2.40 3.28 0.29 1.61 1.81 -1.26 -5.10 118.95 117.17 1a94 s ARG 41 Ca 0.00 -0.06 -0.15 0.00 -1.72 0.00 0.00 55.73 53.81 1a94 s ARG 41 Cb 0.00 -2.42 0.01 0.00 -0.45 0.00 0.00 34.95 32.09 1a94 s ARG 41 CO 0.00 -0.31 0.60 1.67 -0.68 0.00 0.00 175.30 176.58 1a94 s TRP 42 N -2.72 0.23 0.04 -0.53 1.48 -1.26 -4.66 118.94 111.52 1a94 s TRP 42 Ca 0.48 -0.65 0.04 0.00 -1.06 0.00 0.00 56.10 54.91 1a94 s TRP 42 Cb -0.10 0.42 -0.02 0.00 -1.16 0.00 0.00 33.47 32.60 1a94 s TRP 42 CO 0.42 -1.17 -0.12 -1.21 -4.06 0.00 0.00 176.95 170.82 1a94 s GLU 43 N -3.65 0.77 0.25 3.25 2.02 -1.04 -4.88 118.70 115.41 1a94 s GLU 43 Ca 0.19 -0.75 -0.30 0.00 0.02 0.00 0.00 54.97 54.13 1a94 s GLU 43 Cb -0.03 -0.72 -0.09 0.00 0.10 0.00 0.00 34.13 33.39 1a94 s GLU 43 CO 0.10 0.17 1.15 -1.25 0.02 0.00 0.00 175.26 175.45 1a94 s PRO 44 N -1.28 4.56 0.03 0.39 0.04 -1.26 -0.00 135.00 137.48 1a94 s PRO 44 Ca -0.02 1.86 -0.02 0.00 0.04 0.00 0.00 61.00 62.86 1a94 s PRO 44 Cb -0.08 -3.20 -0.02 0.00 0.04 0.00 0.00 34.50 31.23 1a94 s PRO 44 CO 0.01 0.07 0.01 0.21 0.04 0.00 0.00 177.00 177.34 1a94 s LYS 45 N -1.00 0.44 -0.15 4.56 2.20 0.18 -4.88 119.74 121.09 1a94 s LYS 45 Ca 0.48 -0.74 -0.01 0.00 -0.36 0.00 0.00 55.97 55.33 1a94 s LYS 45 Cb -0.33 0.16 -0.02 0.00 -1.51 0.00 0.00 37.83 36.14 1a94 s LYS 45 CO 0.40 -0.09 -0.11 -1.64 -0.36 0.00 0.00 175.35 173.56 1a94 s MET 46 N -2.19 3.43 -0.02 4.03 -1.94 -1.26 0.20 119.30 121.55 1a94 s MET 46 Ca -0.09 -0.65 0.06 0.00 -1.71 0.00 0.00 55.69 53.30 1a94 s MET 46 Cb -0.04 -2.72 -0.01 0.00 2.01 0.00 0.00 34.83 34.06 1a94 s MET 46 CO -0.03 0.17 -0.21 0.96 -0.01 0.00 0.00 175.02 175.90 1a94 s ILE 47 N 0.49 1.64 0.36 2.53 -4.36 -0.12 -4.94 121.20 116.80 1a94 s ILE 47 Ca -0.08 -0.88 0.09 0.00 -0.26 0.00 0.00 60.65 59.52 1a94 s ILE 47 Cb -0.15 -1.37 -0.07 0.00 1.25 0.00 0.00 42.46 42.12 1a94 s ILE 47 CO 0.04 0.46 -0.04 -0.83 0.24 0.00 0.00 174.94 174.81 1a94 s GLY 48 N -0.41 2.27 0.00 6.27 0.00 -1.26 -0.06 107.32 114.12 1a94 s GLY 48 Ca 0.06 -2.13 0.00 0.00 0.00 0.00 0.00 44.72 42.65 1a94 s GLY 48 CO -0.00 -2.03 0.00 0.61 0.00 0.00 0.00 173.10 171.68 1a94 n GLY 49 N -0.88 2.96 3.69 0.20 0.00 -0.64 -4.98 105.19 105.55 1a94 n GLY 49 Ca -0.05 -0.35 -0.42 0.00 0.00 0.00 0.00 46.02 45.20 1a94 n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1a94 s ILE 50 N -0.73 3.87 0.00 -0.61 1.01 -1.26 -3.35 121.20 120.14 1a94 s ILE 50 Ca 0.00 1.26 0.00 0.00 0.00 0.00 0.00 60.65 61.91 1a94 s ILE 50 Cb 0.00 -3.81 0.00 0.00 0.01 0.00 0.00 42.46 38.66 1a94 s ILE 50 CO 0.00 0.02 0.00 0.61 0.00 0.00 0.00 174.94 175.57 1a94 n GLY 51 N 3.50 1.23 0.00 6.18 0.00 -1.26 -4.96 105.19 109.88 1a94 n GLY 51 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.14 1a94 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1a94 n GLY 52 N -2.00 0.93 3.45 -0.02 0.00 -1.21 -5.13 105.19 101.21 1a94 n GLY 52 Ca 0.00 -1.94 -0.26 0.00 0.00 0.00 0.00 46.02 43.83 1a94 n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1a94 s PHE 53 N -2.31 2.31 0.08 1.61 0.40 -1.26 -1.62 117.98 117.20 1a94 s PHE 53 Ca 0.00 -0.34 0.05 0.00 -0.60 0.00 0.00 56.93 56.04 1a94 s PHE 53 Cb 0.00 -1.09 -0.03 0.00 0.51 0.00 0.00 43.02 42.41 1a94 s PHE 53 CO 0.00 0.58 -0.14 0.96 0.70 0.00 0.00 175.22 177.32 1a94 s ILE 54 N -1.99 1.15 -0.02 0.64 -4.36 0.91 -4.94 121.20 112.59 1a94 s ILE 54 Ca 0.24 -1.36 -0.21 0.00 -0.26 0.00 0.00 60.65 59.06 1a94 s ILE 54 Cb -0.07 -1.14 -0.05 0.00 1.25 0.00 0.00 42.46 42.45 1a94 s ILE 54 CO 0.12 -0.25 0.63 -0.75 0.24 0.00 0.00 174.94 174.93 1a94 s LYS 55 N -1.87 4.36 0.26 0.37 2.20 -1.26 -0.95 119.74 122.86 1a94 s LYS 55 Ca -0.00 0.78 0.03 0.00 -0.36 0.00 0.00 55.97 56.42 1a94 s LYS 55 Cb -0.09 -3.37 -0.06 0.00 -1.51 0.00 0.00 37.83 32.80 1a94 s LYS 55 CO 0.02 0.29 0.03 0.14 -0.36 0.00 0.00 175.35 175.47 1a94 s VAL 56 N 0.06 1.02 -0.08 4.02 -7.23 0.13 -4.61 120.40 113.71 1a94 s VAL 56 Ca 0.33 -2.02 0.00 0.00 -1.81 0.00 0.00 61.98 58.48 1a94 s VAL 56 Cb -0.18 -2.53 -0.03 0.00 0.56 0.00 0.00 36.38 34.20 1a94 s VAL 56 CO 0.18 -0.17 -0.06 -0.13 -0.31 0.00 0.00 175.10 174.60 1a94 s ARG 57 N -3.89 2.85 -0.19 4.82 0.52 -0.77 -0.65 118.95 121.63 1a94 s ARG 57 Ca 0.32 -0.54 -0.05 0.00 -0.52 0.00 0.00 55.73 54.94 1a94 s ARG 57 Cb 0.07 -2.63 -0.03 0.00 0.52 0.00 0.00 34.95 32.88 1a94 s ARG 57 CO 0.12 0.62 0.01 -1.14 0.02 0.00 0.00 175.30 174.93 1a94 s GLN 58 N -0.69 3.69 -0.09 3.54 0.74 1.00 -1.83 119.66 126.02 1a94 s GLN 58 Ca 0.10 -0.49 0.01 0.00 0.05 0.00 0.00 55.36 55.04 1a94 s GLN 58 Cb -0.11 -3.09 -0.02 0.00 1.10 0.00 0.00 33.01 30.88 1a94 s GLN 58 CO 0.02 0.08 -0.12 0.71 -0.55 0.00 0.00 175.29 175.43 1a94 s TYR 59 N 0.84 2.81 0.25 1.67 1.51 -0.56 -2.49 117.35 121.39 1a94 s TYR 59 Ca 0.01 -0.29 0.08 0.00 -1.01 0.00 0.00 57.07 55.86 1a94 s TYR 59 Cb -0.14 -1.74 -0.04 0.00 -0.11 0.00 0.00 41.96 39.93 1a94 s TYR 59 CO 0.02 0.06 0.12 -0.51 -1.11 0.00 0.00 175.55 174.13 1a94 s ASP 60 N -0.29 5.16 -1.66 2.29 1.11 -1.26 -1.17 116.67 120.84 1a94 s ASP 60 Ca 0.03 -0.39 0.00 0.00 0.18 0.00 0.00 52.55 52.37 1a94 s ASP 60 Cb -0.13 -1.20 0.00 0.00 1.07 0.00 0.00 42.92 42.66 1a94 s ASP 60 CO 0.03 -0.01 0.00 0.00 1.18 0.00 0.00 175.17 176.36 1a94 n GLN 61 N -0.99 -1.72 -2.61 8.23 6.02 -1.04 -4.89 117.38 120.37 1a94 n GLN 61 Ca -0.07 0.93 -0.37 0.00 -0.01 0.00 0.00 57.00 57.48 1a94 n GLN 61 Cb 0.58 -5.48 -0.05 0.00 1.02 0.00 0.00 30.24 26.31 1a94 n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1a94 s ILE 62 N -2.78 3.86 -0.20 5.09 -1.09 -0.35 -4.69 121.20 121.05 1a94 s ILE 62 Ca 0.00 1.47 -0.08 0.00 -2.23 0.00 0.00 60.65 59.81 1a94 s ILE 62 Cb 0.00 -3.78 -0.04 0.00 -1.58 0.00 0.00 42.46 37.06 1a94 s ILE 62 CO 0.00 0.05 0.09 -0.63 -1.23 0.00 0.00 174.94 173.22 1a94 s ILE 63 N -1.64 4.90 -0.01 2.92 -1.09 -1.26 -1.55 121.20 123.47 1a94 s ILE 63 Ca 0.55 0.01 0.05 0.00 -2.23 0.00 0.00 60.65 59.04 1a94 s ILE 63 Cb -0.21 -3.24 -0.01 0.00 -1.58 0.00 0.00 42.46 37.42 1a94 s ILE 63 CO 0.27 0.42 -0.17 -0.63 -1.23 0.00 0.00 174.94 173.59 1a94 s ILE 64 N 0.67 1.37 -0.25 2.92 1.01 -0.71 -4.36 121.20 121.84 1a94 s ILE 64 Ca 0.05 -0.74 -0.06 0.00 0.00 0.00 0.00 60.65 59.90 1a94 s ILE 64 Cb -0.13 -1.14 -0.02 0.00 0.01 0.00 0.00 42.46 41.19 1a94 s ILE 64 CO 0.01 0.39 0.04 -0.70 0.00 0.00 0.00 174.94 174.68 1a94 s GLU 65 N -0.40 3.48 -0.24 2.79 2.12 -0.72 -0.71 118.70 125.02 1a94 s GLU 65 Ca 0.06 -0.58 -0.04 0.00 0.36 0.00 0.00 54.97 54.77 1a94 s GLU 65 Cb -0.07 -3.25 -0.00 0.00 0.26 0.00 0.00 34.13 31.07 1a94 s GLU 65 CO -0.01 -0.24 -0.02 -1.50 -0.54 0.00 0.00 175.26 172.96 1a94 s ILE 66 N 1.56 3.46 -1.47 -3.70 2.07 0.24 -0.34 121.20 123.01 1a94 s ILE 66 Ca 0.06 -0.58 -0.11 0.00 -1.41 0.00 0.00 60.65 58.61 1a94 s ILE 66 Cb -0.15 -2.63 0.06 0.00 0.13 0.00 0.00 42.46 39.86 1a94 s ILE 66 CO 0.02 0.33 0.87 0.00 -1.91 0.00 0.00 174.94 174.25 1a94 n ALA 67 N 4.80 -1.19 -0.96 1.50 0.00 -0.46 -0.07 120.51 124.12 1a94 n ALA 67 Ca -0.17 0.23 0.00 0.00 0.00 0.00 0.00 53.44 53.50 1a94 n ALA 67 Cb 0.50 -4.27 0.00 0.00 0.00 0.00 0.00 19.45 15.68 1a94 n ALA 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1a94 n GLY 68 N -1.63 0.59 3.23 0.00 0.00 -1.26 -5.01 105.19 101.11 1a94 n GLY 68 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 1a94 n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1a94 s HIS 69 N -2.28 3.25 0.25 1.61 4.02 0.90 -5.09 115.29 117.94 1a94 s HIS 69 Ca 0.00 -1.60 -0.30 0.00 1.02 0.00 0.00 55.06 54.19 1a94 s HIS 69 Cb 0.00 -2.20 -0.09 0.00 -1.02 0.00 0.00 32.58 29.27 1a94 s HIS 69 CO 0.00 -0.76 0.95 -1.59 1.02 0.00 0.00 174.74 174.37 1a94 s LYS 70 N 1.34 4.82 0.27 1.40 -2.85 -1.26 0.79 119.74 124.25 1a94 s LYS 70 Ca -0.03 1.51 -0.02 0.00 -1.00 0.00 0.00 55.97 56.43 1a94 s LYS 70 Cb -0.19 -3.25 -0.02 0.00 -2.06 0.00 0.00 37.83 32.31 1a94 s LYS 70 CO 0.01 0.48 0.32 0.00 0.10 0.00 0.00 175.35 176.26 1a94 s ALA 71 N -1.20 0.91 -0.21 0.59 0.00 0.11 -4.86 121.76 117.09 1a94 s ALA 71 Ca 0.42 -1.56 -0.14 0.00 0.00 0.00 0.00 51.96 50.68 1a94 s ALA 71 Cb -0.26 1.28 0.06 0.00 0.00 0.00 0.00 23.12 24.20 1a94 s ALA 71 CO 0.32 -0.71 0.52 -1.50 0.00 0.00 0.00 175.76 174.39 1a94 s ILE 72 N -3.69 -0.01 -0.19 0.00 2.07 -1.26 -1.75 121.20 116.37 1a94 s ILE 72 Ca 0.34 0.04 0.00 0.00 -1.41 0.00 0.00 60.65 59.61 1a94 s ILE 72 Cb 0.03 -0.75 0.00 0.00 0.13 0.00 0.00 42.46 41.87 1a94 s ILE 72 CO 0.17 0.01 0.00 0.61 -1.91 0.00 0.00 174.94 173.82 1a94 n GLY 73 N 3.73 -0.62 3.78 1.50 0.00 -0.59 -4.91 105.19 108.08 1a94 n GLY 73 Ca -0.19 -0.63 -0.39 0.00 0.00 0.00 0.00 46.02 44.81 1a94 n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1a94 s THR 74 N -3.00 4.44 0.01 2.61 2.01 -1.26 -1.21 115.64 119.25 1a94 s THR 74 Ca 0.00 1.60 0.05 0.00 0.31 0.00 0.00 61.69 63.65 1a94 s THR 74 Cb 0.00 -4.08 -0.02 0.00 0.01 0.00 0.00 72.50 68.41 1a94 s THR 74 CO 0.00 0.51 -0.16 -0.69 -0.69 0.00 0.00 174.62 173.59 1a94 s VAL 75 N -1.17 1.24 -0.14 3.82 1.01 -0.32 -4.54 120.40 120.30 1a94 s VAL 75 Ca 0.35 -0.86 -0.00 0.00 0.00 0.00 0.00 61.98 61.47 1a94 s VAL 75 Cb -0.22 -1.07 -0.01 0.00 0.00 0.00 0.00 36.38 35.08 1a94 s VAL 75 CO 0.25 0.20 -0.13 -0.76 0.00 0.00 0.00 175.10 174.66 1a94 s LEU 76 N -0.75 2.66 -0.15 3.92 1.43 -0.21 -1.49 118.68 124.08 1a94 s LEU 76 Ca 0.05 -0.37 -0.03 0.00 -1.03 0.00 0.00 54.13 52.74 1a94 s LEU 76 Cb -0.07 -1.61 -0.02 0.00 0.03 0.00 0.00 46.19 44.52 1a94 s LEU 76 CO 0.00 0.13 -0.06 -0.69 0.23 0.00 0.00 176.35 175.96 1a94 s VAL 77 N 0.57 3.66 0.08 -1.59 1.01 -0.76 0.13 120.40 123.51 1a94 s VAL 77 Ca -0.08 -0.44 -0.19 0.00 0.00 0.00 0.00 61.98 61.27 1a94 s VAL 77 Cb -0.16 -2.59 0.07 0.00 0.00 0.00 0.00 36.38 33.70 1a94 s VAL 77 CO 0.03 0.50 0.90 0.61 0.00 0.00 0.00 175.10 177.14 1a94 n GLY 78 N 3.58 0.57 2.27 4.51 0.00 -0.52 -1.85 105.19 113.75 1a94 n GLY 78 Ca -0.18 -1.06 -0.29 0.00 0.00 0.00 0.00 46.02 44.49 1a94 n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1a94 n PRO 79 N -0.64 3.00 -2.54 1.61 -0.04 -1.26 -2.52 135.00 132.61 1a94 n PRO 79 Ca 0.00 -1.76 -0.38 0.00 -0.04 0.00 0.00 63.50 61.33 1a94 n PRO 79 Cb 0.46 -2.52 -0.04 0.00 -0.04 0.00 0.00 33.50 31.36 1a94 n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1a94 s THR 80 N 2.03 3.67 0.35 0.52 -1.32 -1.26 -4.96 115.64 114.66 1a94 s THR 80 Ca 0.64 1.45 0.23 0.00 -1.21 0.00 0.00 61.69 62.80 1a94 s THR 80 Cb 0.20 -3.83 0.24 0.00 -1.51 0.00 0.00 72.50 67.60 1a94 s THR 80 CO -0.04 0.17 1.97 1.55 -2.21 0.00 0.00 174.62 176.07 1a94 h PRO 81 N 3.11 0.00 -3.54 7.08 0.13 -1.98 -3.45 132.00 133.35 1a94 h PRO 81 Ca -0.47 0.00 -0.12 0.00 -0.87 0.00 0.00 66.00 64.54 1a94 h PRO 81 Cb 1.21 0.00 -0.18 0.00 0.13 0.00 0.00 31.00 32.16 1a94 h PRO 81 CO 0.64 0.19 -0.42 0.14 -0.23 0.00 0.00 178.00 178.33 1a94 s VAL 82 N -4.11 0.10 -0.03 1.56 -7.23 -1.26 -5.12 120.40 104.31 1a94 s VAL 82 Ca -0.02 -0.85 -0.30 0.00 -1.81 0.00 0.00 61.98 58.99 1a94 s VAL 82 Cb 0.13 -0.81 -0.04 0.00 0.56 0.00 0.00 36.38 36.22 1a94 s VAL 82 CO 0.63 -0.47 1.19 0.20 -0.31 0.00 0.00 175.10 176.34 1a94 s ASN 83 N -1.92 7.07 -0.20 4.85 -0.87 -1.26 -4.78 114.94 117.83 1a94 s ASN 83 Ca -0.07 1.84 0.01 0.00 -1.57 0.00 0.00 52.86 53.07 1a94 s ASN 83 Cb -0.02 -2.56 0.03 0.00 -0.02 0.00 0.00 41.25 38.67 1a94 s ASN 83 CO -0.02 -0.55 -0.17 -0.63 -2.57 0.00 0.00 177.10 173.15 1a94 s ILE 84 N 1.97 2.07 -0.31 0.60 1.01 -0.53 -0.06 121.20 125.94 1a94 s ILE 84 Ca 0.56 -1.11 -0.18 0.00 0.00 0.00 0.00 60.65 59.93 1a94 s ILE 84 Cb -0.25 -1.95 -0.01 0.00 0.01 0.00 0.00 42.46 40.25 1a94 s ILE 84 CO 0.23 0.39 0.50 -0.63 0.00 0.00 0.00 174.94 175.43 1a94 s ILE 85 N 1.25 5.05 0.04 2.92 -1.09 0.14 -1.89 121.20 127.62 1a94 s ILE 85 Ca 0.01 0.53 0.00 0.00 -2.23 0.00 0.00 60.65 58.97 1a94 s ILE 85 Cb -0.15 -3.89 0.01 0.00 -1.58 0.00 0.00 42.46 36.85 1a94 s ILE 85 CO -0.11 -0.08 0.05 0.61 -1.23 0.00 0.00 174.94 174.19 1a94 n GLY 86 N 4.66 1.31 0.25 6.18 0.00 -1.21 -0.98 105.19 115.41 1a94 n GLY 86 Ca -0.05 -2.04 0.12 0.00 0.00 0.00 0.00 46.02 44.05 1a94 n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1a94 h ARG 87 N 0.00 0.00 -0.22 1.61 3.08 -1.24 -0.25 114.38 117.35 1a94 h ARG 87 Ca -0.02 0.00 -0.06 0.00 0.07 0.00 0.00 59.98 59.97 1a94 h ARG 87 Cb 0.07 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.11 1a94 h ARG 87 CO 0.02 0.14 -0.14 -2.95 -1.07 0.00 0.00 179.97 175.98 1a94 h ASN 88 N 0.00 0.36 0.22 7.04 -1.07 -1.80 -2.56 115.58 117.77 1a94 h ASN 88 Ca -0.00 -0.09 -0.34 0.00 0.07 0.00 0.00 56.30 55.94 1a94 h ASN 88 Cb 0.44 -0.09 -0.06 0.00 -2.07 0.00 0.00 38.32 36.54 1a94 h ASN 88 CO 0.02 0.53 -2.07 0.18 0.07 0.00 0.00 177.43 176.16 1a94 n LEU 89 N -4.22 0.91 -0.19 6.14 7.99 -1.06 -4.31 117.00 122.26 1a94 n LEU 89 Ca -0.00 0.19 -0.02 0.00 -0.01 0.00 0.00 56.01 56.16 1a94 n LEU 89 Cb 0.31 0.07 0.19 0.00 -0.11 0.00 0.00 43.42 43.87 1a94 n LEU 89 CO 0.39 0.53 1.09 -0.07 -1.51 0.00 0.00 177.39 177.82 1a94 h LEU 90 N 0.01 0.87 -1.54 2.23 3.38 -0.97 -1.21 115.31 118.08 1a94 h LEU 90 Ca -0.43 -0.10 -0.05 0.00 0.09 0.00 0.00 57.88 57.39 1a94 h LEU 90 Cb 2.10 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 42.62 1a94 h LEU 90 CO 0.05 0.75 -0.24 0.71 0.09 0.00 0.00 178.44 179.80 1a94 h THR 91 N 0.95 1.05 0.00 0.22 1.35 -1.67 -2.20 112.91 112.61 1a94 h THR 91 Ca 0.23 -0.87 -0.11 0.00 -0.55 0.00 0.00 66.41 65.12 1a94 h THR 91 Cb 0.13 1.48 -0.02 0.00 -1.73 0.00 0.00 68.15 68.01 1a94 h THR 91 CO -0.03 0.24 -0.51 1.56 -0.25 0.00 0.00 175.52 176.53 1a94 h GLN 92 N 0.00 0.00 -0.07 4.72 4.20 -1.41 -2.45 115.11 120.10 1a94 h GLN 92 Ca -0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 1a94 h GLN 92 Cb 0.46 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.24 1a94 h GLN 92 CO 0.03 0.51 0.00 0.44 -0.67 0.00 0.00 178.83 179.14 1a94 n ILE 93 N -3.57 0.07 -2.11 2.54 -5.35 -1.02 -4.95 119.36 104.96 1a94 n ILE 93 Ca -0.00 -0.38 -0.09 0.00 -0.27 0.00 0.00 62.75 62.01 1a94 n ILE 93 Cb 0.60 0.82 -0.01 0.00 -1.74 0.00 0.00 39.64 39.31 1a94 n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1a94 n GLY 94 N 1.25 0.07 3.75 3.28 0.00 -0.90 -4.99 105.19 107.64 1a94 n GLY 94 Ca 0.17 -0.52 -0.41 0.00 0.00 0.00 0.00 46.02 45.27 1a94 n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a94 s ALA 95 N -2.44 3.39 0.31 4.61 0.00 -0.88 -5.03 121.76 121.72 1a94 s ALA 95 Ca 0.00 0.85 0.07 0.00 0.00 0.00 0.00 51.96 52.89 1a94 s ALA 95 Cb 0.00 -3.34 -0.06 0.00 0.00 0.00 0.00 23.12 19.72 1a94 s ALA 95 CO 0.00 -0.18 -0.06 0.95 0.00 0.00 0.00 175.76 176.47 1a94 s THR 96 N -0.69 1.83 -0.21 0.00 -4.23 -1.26 -4.74 115.64 106.34 1a94 s THR 96 Ca 0.47 -2.14 -0.01 0.00 -1.18 0.00 0.00 61.69 58.83 1a94 s THR 96 Cb -0.31 -2.55 0.01 0.00 1.34 0.00 0.00 72.50 71.00 1a94 s THR 96 CO 0.38 -0.24 -0.12 -0.22 -0.54 0.00 0.00 174.62 173.88 1a94 s LEU 97 N -3.51 2.64 -0.07 4.79 2.96 -1.26 -5.09 118.68 119.14 1a94 s LEU 97 Ca 0.31 -0.64 0.03 0.00 -0.22 0.00 0.00 54.13 53.61 1a94 s LEU 97 Cb 0.04 -1.60 0.01 0.00 0.50 0.00 0.00 46.19 45.13 1a94 s LEU 97 CO 0.14 -0.04 -0.15 0.20 -1.32 0.00 0.00 176.35 175.18 1a94 s ASN 98 N 1.35 2.06 0.00 3.68 0.02 -1.26 -5.30 114.94 115.50 1a94 s ASN 98 Ca 0.04 -0.36 0.00 0.00 -1.02 0.00 0.00 52.86 51.52 1a94 s ASN 98 Cb -0.14 -0.95 0.00 0.00 0.02 0.00 0.00 41.25 40.17 1a94 s ASN 98 CO -0.08 0.06 0.00 2.22 0.02 0.00 0.00 177.10 179.32