#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1n49 n GLN 2 N 0.00 1.42 -1.49 -0.52 1.13 -1.26 -5.12 117.38 111.55 1n49 n GLN 2 Ca 0.00 -2.63 -0.57 0.00 -1.94 0.00 0.00 57.00 51.86 1n49 n GLN 2 Cb 0.00 -0.82 -0.07 0.00 0.11 0.00 0.00 30.24 29.46 1n49 n GLN 2 CO 0.00 0.00 0.00 -0.89 -1.44 0.00 0.00 177.06 174.73 1n49 n ILE 3 N -0.77 0.28 -3.87 5.09 -0.00 -1.26 -4.95 119.36 113.89 1n49 n ILE 3 Ca -0.02 -0.07 -0.21 0.00 -0.00 0.00 0.00 62.75 62.46 1n49 n ILE 3 Cb 0.85 -0.04 -0.02 0.00 -0.00 0.00 0.00 39.64 40.43 1n49 n ILE 3 CO 0.00 0.00 0.00 0.42 -0.00 0.00 0.00 176.55 176.97 1n49 s THR 4 N -0.12 4.86 -1.69 1.39 -4.23 -1.26 -5.03 115.64 109.56 1n49 s THR 4 Ca 0.87 -1.04 0.20 0.00 -1.18 0.00 0.00 61.69 60.54 1n49 s THR 4 Cb -1.21 -3.69 0.65 0.00 1.34 0.00 0.00 72.50 69.59 1n49 s THR 4 CO 0.56 -0.29 1.55 0.18 -0.54 0.00 0.00 174.62 176.09 1n49 n LEU 5 N -1.44 4.08 -0.23 4.79 4.77 -1.26 -4.25 117.00 123.47 1n49 n LEU 5 Ca -0.07 -2.05 -0.05 0.00 -0.03 0.00 0.00 56.01 53.81 1n49 n LEU 5 Cb 0.57 -0.51 0.05 0.00 -2.33 0.00 0.00 43.42 41.20 1n49 n LEU 5 CO 0.44 0.88 1.14 -0.50 -1.33 0.00 0.00 177.39 178.02 1n49 h TRP 6 N 4.06 0.79 -2.15 -1.77 4.06 -2.02 -3.42 115.95 115.50 1n49 h TRP 6 Ca 0.00 0.02 -0.59 0.00 2.06 0.00 0.00 58.89 60.38 1n49 h TRP 6 Cb 1.12 -0.27 -0.12 0.00 -1.00 0.00 0.00 29.16 28.89 1n49 h TRP 6 CO 0.57 0.49 -0.69 0.15 -3.56 0.00 0.00 178.44 175.40 1n49 s LYS 7 N -6.14 1.96 0.14 0.49 1.02 -1.26 -5.08 119.74 110.87 1n49 s LYS 7 Ca -0.13 -1.65 -0.33 0.00 0.02 0.00 0.00 55.97 53.88 1n49 s LYS 7 Cb 0.14 -1.93 -0.13 0.00 -0.52 0.00 0.00 37.83 35.40 1n49 s LYS 7 CO 0.76 0.30 1.70 0.54 -0.92 0.00 0.00 175.35 177.73 1n49 n ARG 8 N -0.77 2.43 -2.25 1.68 1.74 -1.26 -4.83 116.66 113.39 1n49 n ARG 8 Ca -0.05 0.88 -0.33 0.00 -0.77 0.00 0.00 57.85 57.57 1n49 n ARG 8 Cb 0.60 -2.70 -0.04 0.00 -1.02 0.00 0.00 32.46 29.30 1n49 n ARG 8 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 1n49 s PRO 9 N 1.71 3.02 0.02 5.56 0.04 -1.26 -4.94 135.00 139.15 1n49 s PRO 9 Ca 0.80 -1.42 -0.13 0.00 0.04 0.00 0.00 61.00 60.29 1n49 s PRO 9 Cb -0.60 -5.34 -0.06 0.00 0.04 0.00 0.00 34.50 28.54 1n49 s PRO 9 CO 0.38 -3.35 0.40 -0.51 0.04 0.00 0.00 177.00 173.97 1n49 s LEU 10 N 8.58 4.43 0.28 -3.56 1.43 -1.26 -1.41 118.68 127.18 1n49 s LEU 10 Ca 0.63 0.91 -0.04 0.00 -1.03 0.00 0.00 54.13 54.60 1n49 s LEU 10 Cb 0.01 -2.70 -0.01 0.00 0.03 0.00 0.00 46.19 43.51 1n49 s LEU 10 CO 0.10 0.28 0.38 0.68 0.23 0.00 0.00 176.35 178.02 1n49 s VAL 11 N -1.18 0.00 -0.22 -1.59 -7.23 0.83 -4.94 120.40 106.07 1n49 s VAL 11 Ca 0.27 -1.67 -0.10 0.00 -1.81 0.00 0.00 61.98 58.67 1n49 s VAL 11 Cb -0.16 -2.47 -0.05 0.00 0.56 0.00 0.00 36.38 34.26 1n49 s VAL 11 CO 0.15 0.00 0.13 -0.89 -0.31 0.00 0.00 175.10 174.17 1n49 s THR 12 N -3.62 5.23 0.07 5.32 2.01 -1.26 0.06 115.64 123.46 1n49 s THR 12 Ca 0.31 0.13 0.10 0.00 0.31 0.00 0.00 61.69 62.54 1n49 s THR 12 Cb 0.01 -3.41 -0.03 0.00 0.01 0.00 0.00 72.50 69.08 1n49 s THR 12 CO 0.16 0.40 -0.26 0.27 -0.69 0.00 0.00 174.62 174.49 1n49 s ILE 13 N 0.71 2.20 -0.13 1.82 -4.36 0.15 -1.83 121.20 119.76 1n49 s ILE 13 Ca 0.07 -1.51 0.02 0.00 -0.26 0.00 0.00 60.65 58.97 1n49 s ILE 13 Cb -0.12 -1.90 0.00 0.00 1.25 0.00 0.00 42.46 41.69 1n49 s ILE 13 CO 0.01 0.27 -0.20 -0.13 0.24 0.00 0.00 174.94 175.13 1n49 s ARG 14 N -1.53 3.10 -0.26 0.37 3.00 0.65 0.31 118.95 124.60 1n49 s ARG 14 Ca 0.13 -0.83 -0.03 0.00 0.00 0.00 0.00 55.73 55.00 1n49 s ARG 14 Cb -0.10 -2.45 0.09 0.00 0.00 0.00 0.00 34.95 32.49 1n49 s ARG 14 CO 0.04 0.07 0.10 0.42 0.00 0.00 0.00 175.30 175.93 1n49 s ILE 15 N 0.63 0.21 -1.22 1.52 1.01 -0.60 -1.24 121.20 121.51 1n49 s ILE 15 Ca -0.11 -0.76 -0.05 0.00 0.00 0.00 0.00 60.65 59.72 1n49 s ILE 15 Cb -0.16 -1.06 0.01 0.00 0.01 0.00 0.00 42.46 41.25 1n49 s ILE 15 CO 0.03 -0.57 0.73 0.61 0.00 0.00 0.00 174.94 175.73 1n49 n GLY 16 N 5.14 -0.30 2.19 6.18 0.00 -1.26 -1.62 105.19 115.51 1n49 n GLY 16 Ca -0.06 0.03 0.00 0.00 0.00 0.00 0.00 46.02 45.99 1n49 n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1n49 n GLY 17 N -1.56 2.16 3.45 -0.02 0.00 -1.26 -4.97 105.19 102.99 1n49 n GLY 17 Ca -0.05 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.54 1n49 n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1n49 s GLN 18 N -0.27 3.11 -0.12 1.61 -1.52 -0.64 -5.01 119.66 116.82 1n49 s GLN 18 Ca 0.00 -0.85 -0.30 0.00 -1.95 0.00 0.00 55.36 52.27 1n49 s GLN 18 Cb 0.00 -4.23 -0.02 0.00 -0.22 0.00 0.00 33.01 28.55 1n49 s GLN 18 CO 0.00 -1.79 1.14 -0.48 -0.25 0.00 0.00 175.29 173.91 1n49 s LEU 19 N 3.97 4.22 0.05 2.90 0.05 -1.26 -1.56 118.68 127.05 1n49 s LEU 19 Ca 0.22 1.64 0.02 0.00 0.05 0.00 0.00 54.13 56.06 1n49 s LEU 19 Cb -0.17 -3.55 -0.03 0.00 -2.05 0.00 0.00 46.19 40.39 1n49 s LEU 19 CO 0.10 -0.60 -0.07 -0.54 -0.55 0.00 0.00 176.35 174.69 1n49 s LYS 20 N 2.60 0.57 -0.12 1.48 1.02 0.15 -4.98 119.74 120.46 1n49 s LYS 20 Ca 0.52 -0.89 -0.20 0.00 0.02 0.00 0.00 55.97 55.42 1n49 s LYS 20 Cb -0.21 -0.19 -0.04 0.00 -0.52 0.00 0.00 37.83 36.88 1n49 s LYS 20 CO 0.17 0.01 0.56 -2.00 -0.92 0.00 0.00 175.35 173.17 1n49 s GLU 21 N -2.19 4.34 0.26 1.68 2.12 -1.26 0.33 118.70 123.99 1n49 s GLU 21 Ca -0.05 0.58 0.05 0.00 0.36 0.00 0.00 54.97 55.91 1n49 s GLU 21 Cb -0.06 -3.46 -0.05 0.00 0.26 0.00 0.00 34.13 30.82 1n49 s GLU 21 CO -0.02 0.07 -0.02 0.00 -0.54 0.00 0.00 175.26 174.75 1n49 s ALA 22 N 0.88 2.06 -0.19 6.30 0.00 0.11 -4.54 121.76 126.37 1n49 s ALA 22 Ca 0.29 -1.84 -0.02 0.00 0.00 0.00 0.00 51.96 50.39 1n49 s ALA 22 Cb -0.16 0.38 -0.01 0.00 0.00 0.00 0.00 23.12 23.34 1n49 s ALA 22 CO 0.12 -0.19 -0.09 -1.17 0.00 0.00 0.00 175.76 174.44 1n49 s LEU 23 N -3.37 2.75 -0.05 0.00 2.96 0.06 -0.12 118.68 120.92 1n49 s LEU 23 Ca 0.29 -0.40 -0.30 0.00 -0.22 0.00 0.00 54.13 53.50 1n49 s LEU 23 Cb 0.05 -1.67 -0.05 0.00 0.50 0.00 0.00 46.19 45.02 1n49 s LEU 23 CO 0.10 0.04 1.55 -0.76 -1.32 0.00 0.00 176.35 175.96 1n49 s LEU 24 N 1.13 4.30 -0.42 -0.68 1.02 -0.50 -0.77 118.68 122.77 1n49 s LEU 24 Ca 0.01 2.16 0.02 0.00 0.02 0.00 0.00 54.13 56.34 1n49 s LEU 24 Cb -0.14 -3.54 0.13 0.00 0.02 0.00 0.00 46.19 42.65 1n49 s LEU 24 CO -0.02 -0.86 0.20 0.21 0.02 0.00 0.00 176.35 175.89 1n49 s ASN 25 N 2.81 3.92 0.37 2.29 2.47 0.79 -4.81 114.94 122.78 1n49 s ASN 25 Ca 0.69 -2.47 0.27 0.00 0.42 0.00 0.00 52.86 51.77 1n49 s ASN 25 Cb -0.32 -1.15 1.27 0.00 -1.45 0.00 0.00 41.25 39.60 1n49 s ASN 25 CO 0.27 -0.30 1.81 0.71 -3.72 0.00 0.00 177.10 175.88 1n49 h THR 26 N 5.63 0.00 0.00 -5.21 1.35 -1.93 -2.72 112.91 110.03 1n49 h THR 26 Ca -0.05 -0.18 0.00 0.00 -0.55 0.00 0.00 66.41 65.64 1n49 h THR 26 Cb 0.95 0.90 0.00 0.00 -1.73 0.00 0.00 68.15 68.27 1n49 h THR 26 CO 0.52 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.40 1n49 n GLY 27 N -0.52 -0.89 3.07 5.82 0.00 -1.26 -4.76 105.19 106.64 1n49 n GLY 27 Ca 0.00 -0.04 -0.13 0.00 0.00 0.00 0.00 46.02 45.85 1n49 n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1n49 s ALA 28 N -2.00 -0.47 0.01 4.61 0.00 -1.03 -5.06 121.76 117.82 1n49 s ALA 28 Ca 0.11 0.58 -0.07 0.00 0.00 0.00 0.00 51.96 52.58 1n49 s ALA 28 Cb 0.05 -0.34 -0.04 0.00 0.00 0.00 0.00 23.12 22.79 1n49 s ALA 28 CO 0.08 -0.10 1.02 -0.44 0.00 0.00 0.00 175.76 176.32 1n49 h ASP 29 N 5.99 -0.21 -4.35 0.00 3.32 -1.87 0.20 116.42 119.50 1n49 h ASP 29 Ca -0.27 0.01 -0.48 0.00 0.02 0.00 0.00 57.03 56.31 1n49 h ASP 29 Cb 1.19 0.05 0.08 0.00 0.22 0.00 0.00 39.33 40.88 1n49 h ASP 29 CO 0.39 -0.14 0.36 -1.81 -1.72 0.00 0.00 179.24 176.32 1n49 s ASP 30 N -2.49 5.02 -0.16 6.45 1.01 -1.26 -2.41 116.67 122.83 1n49 s ASP 30 Ca -0.04 0.86 -0.05 0.00 0.71 0.00 0.00 52.55 54.04 1n49 s ASP 30 Cb 0.00 -1.55 -0.03 0.00 1.01 0.00 0.00 42.92 42.35 1n49 s ASP 30 CO 0.11 -1.56 -0.00 -0.89 0.21 0.00 0.00 175.17 173.04 1n49 s THR 31 N -3.39 4.23 -0.06 -1.27 2.01 -1.26 -3.61 115.64 112.30 1n49 s THR 31 Ca 0.59 -0.24 0.06 0.00 0.31 0.00 0.00 61.69 62.41 1n49 s THR 31 Cb -0.11 -2.87 -0.01 0.00 0.01 0.00 0.00 72.50 69.52 1n49 s THR 31 CO 0.49 0.49 -0.25 -0.69 -0.69 0.00 0.00 174.62 173.98 1n49 s VAL 32 N 0.24 2.03 0.20 3.82 1.01 -0.39 -1.33 120.40 125.99 1n49 s VAL 32 Ca -0.00 -1.05 0.09 0.00 0.00 0.00 0.00 61.98 61.02 1n49 s VAL 32 Cb -0.13 -1.72 -0.04 0.00 0.00 0.00 0.00 36.38 34.48 1n49 s VAL 32 CO 0.02 0.56 -0.19 -0.76 0.00 0.00 0.00 175.10 174.74 1n49 s LEU 33 N -0.12 2.49 0.69 3.92 1.02 -0.16 -0.25 118.68 126.27 1n49 s LEU 33 Ca -0.05 -0.93 -0.16 0.00 0.02 0.00 0.00 54.13 53.01 1n49 s LEU 33 Cb -0.14 -0.90 0.02 0.00 0.02 0.00 0.00 46.19 45.19 1n49 s LEU 33 CO 0.04 -0.03 1.22 -1.61 0.02 0.00 0.00 176.35 175.99 1n49 s GLU 34 N -3.11 2.35 0.03 1.70 2.02 -1.26 -2.12 118.70 118.31 1n49 s GLU 34 Ca 0.21 1.81 -0.39 0.00 0.02 0.00 0.00 54.97 56.62 1n49 s GLU 34 Cb -0.05 -1.85 -0.19 0.00 0.10 0.00 0.00 34.13 32.14 1n49 s GLU 34 CO 0.09 -1.69 1.17 0.39 0.02 0.00 0.00 175.26 175.24 1n49 n GLU 35 N -2.41 0.44 -3.50 1.61 -0.58 -0.95 -4.57 120.64 110.67 1n49 n GLU 35 Ca 0.14 0.16 -0.09 0.00 -0.42 0.00 0.00 57.16 56.95 1n49 n GLU 35 Cb 0.50 -1.71 -0.02 0.00 -0.57 0.00 0.00 31.44 29.64 1n49 n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1n49 s MET 36 N 0.18 0.88 -0.28 3.49 0.23 -1.26 -5.01 119.30 117.54 1n49 s MET 36 Ca 0.89 -0.33 -0.17 0.00 -1.03 0.00 0.00 55.69 55.04 1n49 s MET 36 Cb -1.15 0.40 -0.03 0.00 -1.53 0.00 0.00 34.83 32.52 1n49 s MET 36 CO 0.53 -0.38 0.48 0.54 -2.03 0.00 0.00 175.02 174.15 1n49 s ASN 37 N -2.52 6.36 -0.08 -1.18 4.22 -1.26 -5.00 114.94 115.48 1n49 s ASN 37 Ca 0.05 0.36 0.03 0.00 -2.14 0.00 0.00 52.86 51.16 1n49 s ASN 37 Cb -0.01 -2.26 -0.02 0.00 1.28 0.00 0.00 41.25 40.24 1n49 s ASN 37 CO -0.09 -0.29 -0.15 -0.76 -2.04 0.00 0.00 177.10 173.76 1n49 s LEU 38 N 2.26 2.63 0.69 3.54 1.43 -1.26 -5.12 118.68 122.85 1n49 s LEU 38 Ca 0.19 -0.29 -0.09 0.00 -1.03 0.00 0.00 54.13 52.92 1n49 s LEU 38 Cb -0.16 -1.55 0.03 0.00 0.03 0.00 0.00 46.19 44.55 1n49 s LEU 38 CO 0.10 0.27 1.04 -2.16 0.23 0.00 0.00 176.35 175.83 1n49 s PRO 39 N -0.28 2.57 0.00 1.29 0.04 -1.26 -4.95 135.00 132.41 1n49 s PRO 39 Ca 0.02 0.11 0.00 0.00 0.04 0.00 0.00 61.00 61.17 1n49 s PRO 39 Cb -0.13 -2.11 0.00 0.00 0.04 0.00 0.00 34.50 32.30 1n49 s PRO 39 CO 0.03 -1.08 0.00 0.41 0.04 0.00 0.00 177.00 176.39 1n49 n GLY 40 N -2.92 0.61 3.91 0.56 0.00 -1.26 -5.03 105.19 101.05 1n49 n GLY 40 Ca 0.07 -2.12 -0.28 0.00 0.00 0.00 0.00 46.02 43.69 1n49 n GLY 40 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1n49 s LYS 41 N -1.16 2.18 -0.01 1.61 0.00 -1.26 -5.10 119.74 116.00 1n49 s LYS 41 Ca 0.00 0.07 -0.28 0.00 0.00 0.00 0.00 55.97 55.75 1n49 s LYS 41 Cb 0.00 -2.02 0.10 0.00 0.00 0.00 0.00 37.83 35.91 1n49 s LYS 41 CO 0.00 -1.40 0.87 1.67 0.00 0.00 0.00 175.35 176.49 1n49 s TRP 42 N -3.45 -0.37 0.17 1.78 1.48 -1.26 -4.45 118.94 112.84 1n49 s TRP 42 Ca 0.61 0.28 0.10 0.00 -1.06 0.00 0.00 56.10 56.03 1n49 s TRP 42 Cb -0.11 0.53 -0.04 0.00 -1.16 0.00 0.00 33.47 32.69 1n49 s TRP 42 CO 0.48 -0.55 -0.23 0.15 -4.06 0.00 0.00 176.95 172.74 1n49 s LYS 43 N -2.95 1.42 0.11 3.25 -0.14 -0.74 -4.92 119.74 115.76 1n49 s LYS 43 Ca 0.04 -1.45 -0.25 0.00 -1.36 0.00 0.00 55.97 52.95 1n49 s LYS 43 Cb -0.01 -1.71 -0.07 0.00 -1.68 0.00 0.00 37.83 34.36 1n49 s LYS 43 CO -0.08 0.37 0.76 -2.14 -0.76 0.00 0.00 175.35 173.50 1n49 s PRO 44 N -2.54 4.52 -0.04 -1.68 0.02 -1.26 -0.05 135.00 133.97 1n49 s PRO 44 Ca 0.18 1.10 -0.03 0.00 0.02 0.00 0.00 61.00 62.26 1n49 s PRO 44 Cb -0.08 -3.30 0.01 0.00 0.02 0.00 0.00 34.50 31.15 1n49 s PRO 44 CO 0.08 0.46 0.09 0.15 -0.33 0.00 0.00 177.00 177.45 1n49 s LYS 45 N -0.70 0.10 -0.19 5.54 1.02 -0.55 -4.89 119.74 120.07 1n49 s LYS 45 Ca 0.36 0.16 -0.07 0.00 0.02 0.00 0.00 55.97 56.44 1n49 s LYS 45 Cb -0.22 0.01 -0.04 0.00 -0.52 0.00 0.00 37.83 37.06 1n49 s LYS 45 CO 0.25 -0.04 0.06 1.41 -0.92 0.00 0.00 175.35 176.10 1n49 s MET 46 N 0.22 3.92 0.05 1.68 1.75 -1.26 0.42 119.30 126.08 1n49 s MET 46 Ca -0.01 -0.37 0.06 0.00 -1.25 0.00 0.00 55.69 54.11 1n49 s MET 46 Cb -0.02 -3.20 -0.02 0.00 2.84 0.00 0.00 34.83 34.42 1n49 s MET 46 CO -0.01 0.23 -0.16 0.96 -0.65 0.00 0.00 175.02 175.39 1n49 s ILE 47 N 0.49 1.29 -0.19 10.11 -4.36 -0.31 -4.97 121.20 123.26 1n49 s ILE 47 Ca 0.03 -1.12 -0.07 0.00 -0.26 0.00 0.00 60.65 59.23 1n49 s ILE 47 Cb -0.13 -1.16 -0.04 0.00 1.25 0.00 0.00 42.46 42.38 1n49 s ILE 47 CO 0.01 0.03 0.06 -0.83 0.24 0.00 0.00 174.94 174.44 1n49 s GLY 48 N -1.26 1.86 0.00 6.27 0.00 -1.26 -0.54 107.32 112.39 1n49 s GLY 48 Ca 0.03 -0.83 0.00 0.00 0.00 0.00 0.00 44.72 43.92 1n49 s GLY 48 CO 0.02 0.15 0.00 0.61 0.00 0.00 0.00 173.10 173.87 1n49 n GLY 49 N 3.83 2.65 0.17 0.20 0.00 0.44 -4.95 105.19 107.53 1n49 n GLY 49 Ca -0.16 -1.99 -0.04 0.00 0.00 0.00 0.00 46.02 43.83 1n49 n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1n49 h ILE 50 N 0.00 1.37 -0.46 -0.61 6.09 -2.03 -3.27 117.51 118.60 1n49 h ILE 50 Ca 0.00 -1.89 0.00 0.00 -1.37 0.00 0.00 64.86 61.60 1n49 h ILE 50 Cb 0.00 1.94 0.00 0.00 0.47 0.00 0.00 36.82 39.23 1n49 h ILE 50 CO 0.00 0.56 0.00 0.61 -3.07 0.00 0.00 178.15 176.25 1n49 n GLY 51 N 0.17 2.73 0.00 8.18 0.00 -1.26 -5.08 105.19 109.93 1n49 n GLY 51 Ca -0.02 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.47 1n49 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1n49 n GLY 52 N 0.82 0.65 3.57 -0.02 0.00 -1.24 -5.13 105.19 103.85 1n49 n GLY 52 Ca 0.16 -1.71 -0.29 0.00 0.00 0.00 0.00 46.02 44.18 1n49 n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1n49 s PHE 53 N -2.98 2.69 0.09 1.61 0.40 -1.26 0.17 117.98 118.70 1n49 s PHE 53 Ca 0.00 -0.19 0.04 0.00 -0.60 0.00 0.00 56.93 56.19 1n49 s PHE 53 Cb 0.00 -1.38 -0.03 0.00 0.51 0.00 0.00 43.02 42.12 1n49 s PHE 53 CO 0.00 0.45 -0.11 0.96 0.70 0.00 0.00 175.22 177.22 1n49 s ILE 54 N -1.36 0.99 0.05 0.64 -4.36 0.30 -4.95 121.20 112.51 1n49 s ILE 54 Ca 0.22 -1.52 -0.18 0.00 -0.26 0.00 0.00 60.65 58.90 1n49 s ILE 54 Cb -0.10 -1.25 -0.06 0.00 1.25 0.00 0.00 42.46 42.30 1n49 s ILE 54 CO 0.14 -0.45 0.53 -1.59 0.24 0.00 0.00 174.94 173.82 1n49 s LYS 55 N -2.43 4.15 0.19 0.37 0.00 -1.26 -1.16 119.74 119.61 1n49 s LYS 55 Ca 0.03 0.66 -0.01 0.00 0.00 0.00 0.00 55.97 56.65 1n49 s LYS 55 Cb -0.05 -3.24 -0.04 0.00 0.00 0.00 0.00 37.83 34.49 1n49 s LYS 55 CO 0.01 0.63 0.12 0.14 0.00 0.00 0.00 175.35 176.25 1n49 s VAL 56 N -1.02 0.01 -0.17 1.79 -7.23 0.17 -4.21 120.40 109.74 1n49 s VAL 56 Ca 0.28 -1.99 -0.02 0.00 -1.81 0.00 0.00 61.98 58.44 1n49 s VAL 56 Cb -0.19 -2.45 -0.01 0.00 0.56 0.00 0.00 36.38 34.29 1n49 s VAL 56 CO 0.18 -0.05 -0.09 -0.13 -0.31 0.00 0.00 175.10 174.69 1n49 s ARG 57 N -4.15 3.37 -0.33 4.82 0.52 0.52 -1.48 118.95 122.22 1n49 s ARG 57 Ca 0.37 -0.66 -0.16 0.00 -0.52 0.00 0.00 55.73 54.76 1n49 s ARG 57 Cb 0.07 -2.80 -0.02 0.00 0.52 0.00 0.00 34.95 32.73 1n49 s ARG 57 CO 0.11 0.01 0.40 -1.14 0.02 0.00 0.00 175.30 174.69 1n49 s GLN 58 N 0.89 3.68 -0.09 3.54 0.74 0.93 -0.41 119.66 128.94 1n49 s GLN 58 Ca -0.02 -0.26 -0.02 0.00 0.05 0.00 0.00 55.36 55.11 1n49 s GLN 58 Cb -0.15 -3.77 -0.03 0.00 1.10 0.00 0.00 33.01 30.16 1n49 s GLN 58 CO 0.00 -0.49 0.00 0.71 -0.55 0.00 0.00 175.29 174.96 1n49 s TYR 59 N 2.11 3.16 0.06 1.67 1.51 0.13 -1.79 117.35 124.19 1n49 s TYR 59 Ca 0.14 0.17 0.04 0.00 -1.01 0.00 0.00 57.07 56.40 1n49 s TYR 59 Cb -0.16 -1.80 -0.04 0.00 -0.11 0.00 0.00 41.96 39.85 1n49 s TYR 59 CO 0.12 0.44 0.01 -0.51 -1.11 0.00 0.00 175.55 174.49 1n49 s ASP 60 N -0.80 5.09 -1.01 2.29 1.01 -1.26 0.09 116.67 122.08 1n49 s ASP 60 Ca 0.12 -0.11 -0.11 0.00 0.71 0.00 0.00 52.55 53.16 1n49 s ASP 60 Cb -0.11 -1.26 -0.02 0.00 1.01 0.00 0.00 42.92 42.53 1n49 s ASP 60 CO 0.02 0.21 0.80 0.00 0.21 0.00 0.00 175.17 176.41 1n49 n GLN 61 N 0.82 -1.55 -4.37 8.23 1.13 -1.00 -4.89 117.38 115.75 1n49 n GLN 61 Ca -0.12 0.79 -0.34 0.00 -1.94 0.00 0.00 57.00 55.39 1n49 n GLN 61 Cb 0.52 -4.76 -0.11 0.00 0.11 0.00 0.00 30.24 26.00 1n49 n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1n49 s ILE 62 N -3.32 4.02 -0.38 5.09 -1.09 0.14 -4.68 121.20 120.98 1n49 s ILE 62 Ca 0.35 -0.32 -0.29 0.00 -2.23 0.00 0.00 60.65 58.16 1n49 s ILE 62 Cb -0.09 -2.75 0.00 0.00 -1.58 0.00 0.00 42.46 38.04 1n49 s ILE 62 CO 0.81 0.51 1.45 -2.84 -1.23 0.00 0.00 174.94 173.63 1n49 s PRO 63 N 0.15 3.60 -0.13 2.79 0.02 -1.26 -1.60 135.00 138.57 1n49 s PRO 63 Ca -0.01 1.05 0.02 0.00 0.02 0.00 0.00 61.00 62.08 1n49 s PRO 63 Cb -0.13 -4.03 0.01 0.00 0.02 0.00 0.00 34.50 30.37 1n49 s PRO 63 CO 0.02 -1.53 -0.19 0.08 -0.33 0.00 0.00 177.00 175.05 1n49 s VAL 64 N 5.45 1.85 -0.30 3.83 1.01 0.67 -4.45 120.40 128.45 1n49 s VAL 64 Ca 0.63 -0.85 -0.10 0.00 0.00 0.00 0.00 61.98 61.66 1n49 s VAL 64 Cb -0.15 -1.66 -0.02 0.00 0.00 0.00 0.00 36.38 34.55 1n49 s VAL 64 CO 0.32 0.51 0.16 -0.70 0.00 0.00 0.00 175.10 175.39 1n49 s GLU 65 N 0.93 3.50 -0.25 2.72 2.12 -0.37 -1.42 118.70 125.93 1n49 s GLU 65 Ca -0.06 -0.61 -0.05 0.00 0.36 0.00 0.00 54.97 54.62 1n49 s GLU 65 Cb -0.15 -3.59 -0.00 0.00 0.26 0.00 0.00 34.13 30.65 1n49 s GLU 65 CO -0.03 -0.35 0.01 0.42 -0.54 0.00 0.00 175.26 174.76 1n49 s ILE 66 N 1.66 3.59 -1.50 -3.70 1.01 0.52 -0.25 121.20 122.53 1n49 s ILE 66 Ca 0.05 -0.60 -0.02 0.00 0.00 0.00 0.00 60.65 60.08 1n49 s ILE 66 Cb -0.17 -2.74 0.02 0.00 0.01 0.00 0.00 42.46 39.59 1n49 s ILE 66 CO 0.07 0.27 0.30 0.00 0.00 0.00 0.00 174.94 175.59 1n49 n GLY 68 N -2.12 2.84 3.80 0.00 0.00 -1.26 -5.01 105.19 103.44 1n49 n GLY 68 Ca -0.27 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.37 1n49 n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1n49 s HIS 69 N -2.53 3.69 -0.04 1.61 4.02 0.12 -5.07 115.29 117.09 1n49 s HIS 69 Ca 0.00 1.00 -0.19 0.00 1.02 0.00 0.00 55.06 56.90 1n49 s HIS 69 Cb 0.00 -2.38 -0.05 0.00 -1.02 0.00 0.00 32.58 29.13 1n49 s HIS 69 CO 0.00 0.51 0.53 -1.59 1.02 0.00 0.00 174.74 175.21 1n49 s LYS 70 N -0.65 4.26 0.00 1.40 0.00 -1.26 -0.36 119.74 123.14 1n49 s LYS 70 Ca 0.25 0.59 -0.04 0.00 0.00 0.00 0.00 55.97 56.77 1n49 s LYS 70 Cb -0.17 -3.36 -0.01 0.00 0.00 0.00 0.00 37.83 34.30 1n49 s LYS 70 CO 0.13 0.34 0.06 0.00 0.00 0.00 0.00 175.35 175.89 1n49 s ALA 71 N -0.04 -0.13 -0.11 0.59 0.00 -0.51 -4.71 121.76 116.86 1n49 s ALA 71 Ca 0.28 -0.26 -0.02 0.00 0.00 0.00 0.00 51.96 51.97 1n49 s ALA 71 Cb -0.17 0.09 0.04 0.00 0.00 0.00 0.00 23.12 23.07 1n49 s ALA 71 CO 0.14 -0.16 0.01 0.42 0.00 0.00 0.00 175.76 176.18 1n49 s ILE 72 N -1.18 0.39 0.01 0.00 1.01 -1.26 -0.24 121.20 119.93 1n49 s ILE 72 Ca -0.13 -0.07 -0.01 0.00 0.00 0.00 0.00 60.65 60.44 1n49 s ILE 72 Cb -0.07 -0.67 0.00 0.00 0.01 0.00 0.00 42.46 41.73 1n49 s ILE 72 CO 0.00 0.11 0.06 0.61 0.00 0.00 0.00 174.94 175.72 1n49 n GLY 73 N 5.13 1.23 3.69 6.18 0.00 -0.63 -4.75 105.19 116.05 1n49 n GLY 73 Ca -0.08 -0.93 -0.42 0.00 0.00 0.00 0.00 46.02 44.59 1n49 n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1n49 s THR 74 N -2.52 4.46 -0.03 2.61 2.01 -1.26 0.28 115.64 121.19 1n49 s THR 74 Ca 0.01 1.76 0.06 0.00 0.31 0.00 0.00 61.69 63.84 1n49 s THR 74 Cb -0.00 -4.13 -0.01 0.00 0.01 0.00 0.00 72.50 68.36 1n49 s THR 74 CO 0.00 0.02 -0.22 -0.69 -0.69 0.00 0.00 174.62 173.04 1n49 s VAL 75 N 2.01 1.78 -0.14 3.82 1.01 0.11 -4.48 120.40 124.51 1n49 s VAL 75 Ca 0.53 -0.95 -0.04 0.00 0.00 0.00 0.00 61.98 61.52 1n49 s VAL 75 Cb -0.23 -1.49 -0.03 0.00 0.00 0.00 0.00 36.38 34.63 1n49 s VAL 75 CO 0.21 0.50 -0.01 -0.76 0.00 0.00 0.00 175.10 175.04 1n49 s LEU 76 N -0.40 3.41 -0.10 3.92 1.43 -0.44 0.20 118.68 126.71 1n49 s LEU 76 Ca 0.05 -0.03 0.04 0.00 -1.03 0.00 0.00 54.13 53.15 1n49 s LEU 76 Cb -0.10 -1.82 -0.00 0.00 0.03 0.00 0.00 46.19 44.30 1n49 s LEU 76 CO 0.00 0.22 -0.22 -0.69 0.23 0.00 0.00 176.35 175.89 1n49 s VAL 77 N 0.06 2.23 0.00 -1.59 1.01 0.45 -0.99 120.40 121.57 1n49 s VAL 77 Ca 0.01 -0.97 0.00 0.00 0.00 0.00 0.00 61.98 61.02 1n49 s VAL 77 Cb -0.13 -1.86 0.00 0.00 0.00 0.00 0.00 36.38 34.39 1n49 s VAL 77 CO 0.02 0.56 0.00 0.61 0.00 0.00 0.00 175.10 176.29 1n49 n GLY 78 N 3.39 0.90 2.32 4.51 0.00 -0.90 -0.36 105.19 115.04 1n49 n GLY 78 Ca -0.19 -0.71 -0.34 0.00 0.00 0.00 0.00 46.02 44.79 1n49 n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1n49 n PRO 79 N 0.00 3.29 -3.81 1.61 -0.04 -1.26 -2.24 135.00 132.55 1n49 n PRO 79 Ca 0.00 -1.96 -0.36 0.00 -0.04 0.00 0.00 63.50 61.15 1n49 n PRO 79 Cb 0.00 -2.66 -0.06 0.00 -0.04 0.00 0.00 33.50 30.75 1n49 n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1n49 s THR 80 N 2.21 5.38 -2.05 0.52 -1.32 -1.26 -4.98 115.64 114.14 1n49 s THR 80 Ca 0.65 0.18 0.14 0.00 -1.21 0.00 0.00 61.69 61.45 1n49 s THR 80 Cb 0.18 -3.51 0.38 0.00 -1.51 0.00 0.00 72.50 68.04 1n49 s THR 80 CO -0.05 0.47 1.49 -0.81 -2.21 0.00 0.00 174.62 173.51 1n49 n PRO 81 N 1.47 1.18 -3.69 7.08 -0.04 -1.26 -4.55 135.00 135.19 1n49 n PRO 81 Ca -0.15 -0.27 -0.12 0.00 -0.04 0.00 0.00 63.50 62.92 1n49 n PRO 81 Cb 0.54 -1.24 -0.06 0.00 -0.04 0.00 0.00 33.50 32.69 1n49 n PRO 81 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1n49 s ALA 82 N -1.93 -0.89 -0.46 0.55 0.00 -1.26 -5.06 121.76 112.71 1n49 s ALA 82 Ca 0.22 0.15 -0.20 0.00 0.00 0.00 0.00 51.96 52.13 1n49 s ALA 82 Cb 0.11 0.40 0.04 0.00 0.00 0.00 0.00 23.12 23.66 1n49 s ALA 82 CO 0.17 -0.48 0.61 -0.80 0.00 0.00 0.00 175.76 175.27 1n49 s ASN 83 N -2.17 6.27 -0.24 0.00 0.01 -1.26 -4.42 114.94 113.13 1n49 s ASN 83 Ca -0.04 -0.59 -0.08 0.00 -0.71 0.00 0.00 52.86 51.45 1n49 s ASN 83 Cb -0.00 -2.30 -0.04 0.00 0.41 0.00 0.00 41.25 39.32 1n49 s ASN 83 CO -0.04 -0.80 0.09 -0.63 -1.51 0.00 0.00 177.10 174.21 1n49 s ILE 84 N 2.68 4.66 -0.43 0.60 1.09 0.65 -0.76 121.20 129.69 1n49 s ILE 84 Ca 0.19 -0.06 -0.22 0.00 -1.10 0.00 0.00 60.65 59.46 1n49 s ILE 84 Cb -0.16 -3.17 0.02 0.00 -1.06 0.00 0.00 42.46 38.09 1n49 s ILE 84 CO 0.16 0.35 0.70 -0.63 -0.10 0.00 0.00 174.94 175.42 1n49 s ILE 85 N 1.31 4.76 0.90 2.92 1.01 0.05 -1.26 121.20 130.89 1n49 s ILE 85 Ca 0.05 0.29 -0.12 0.00 0.00 0.00 0.00 60.65 60.88 1n49 s ILE 85 Cb -0.15 -4.24 0.18 0.00 0.01 0.00 0.00 42.46 38.26 1n49 s ILE 85 CO 0.04 -0.62 1.24 -0.83 0.00 0.00 0.00 174.94 174.78 1n49 s GLY 86 N 2.04 1.77 0.19 6.18 0.00 -1.24 -0.15 107.32 116.11 1n49 s GLY 86 Ca 0.26 -1.30 -0.12 0.00 0.00 0.00 0.00 44.72 43.56 1n49 s GLY 86 CO 0.20 -0.58 1.75 3.21 0.00 0.00 0.00 173.10 177.68 1n49 h ARG 87 N -1.37 0.38 -0.17 2.90 3.08 -0.24 -2.13 114.38 116.83 1n49 h ARG 87 Ca -0.43 -0.02 0.05 0.00 0.07 0.00 0.00 59.98 59.65 1n49 h ARG 87 Cb 1.25 -0.09 -0.07 0.00 0.08 0.00 0.00 29.97 31.14 1n49 h ARG 87 CO 0.40 0.25 -0.34 -2.95 -1.07 0.00 0.00 179.97 176.26 1n49 h ASN 88 N 0.39 -1.07 -0.13 7.04 -1.07 -1.79 0.10 115.58 119.05 1n49 h ASN 88 Ca 0.25 0.16 -0.05 0.00 0.07 0.00 0.00 56.30 56.73 1n49 h ASN 88 Cb 0.25 0.46 -0.01 0.00 -2.07 0.00 0.00 38.32 36.95 1n49 h ASN 88 CO -0.24 -0.37 -0.05 -0.07 0.07 0.00 0.00 177.43 176.78 1n49 h LEU 89 N -0.39 0.38 0.09 6.14 3.38 -1.84 -1.80 115.31 121.26 1n49 h LEU 89 Ca 0.10 -0.07 0.01 0.00 0.09 0.00 0.00 57.88 58.01 1n49 h LEU 89 Cb 0.56 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 41.20 1n49 h LEU 89 CO -0.39 0.48 -0.11 -0.07 0.09 0.00 0.00 178.44 178.44 1n49 h LEU 90 N 0.39 -0.30 -1.20 1.67 3.38 -0.43 -1.71 115.31 117.11 1n49 h LEU 90 Ca 0.08 0.03 -0.02 0.00 0.09 0.00 0.00 57.88 58.06 1n49 h LEU 90 Cb 0.33 0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.16 1n49 h LEU 90 CO 0.01 -0.17 0.27 0.71 0.09 0.00 0.00 178.44 179.36 1n49 h THR 91 N -0.24 1.20 -0.43 0.22 1.35 -0.63 -0.70 112.91 113.68 1n49 h THR 91 Ca 0.01 -0.57 0.04 0.00 -0.55 0.00 0.00 66.41 65.34 1n49 h THR 91 Cb 0.24 0.46 -0.02 0.00 -1.73 0.00 0.00 68.15 67.09 1n49 h THR 91 CO -0.05 0.23 0.29 1.56 -0.25 0.00 0.00 175.52 177.30 1n49 h GLN 92 N 0.83 0.42 -0.45 4.72 4.20 -0.47 0.80 115.11 125.16 1n49 h GLN 92 Ca 0.20 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.89 1n49 h GLN 92 Cb 0.10 -0.09 0.00 0.00 0.30 0.00 0.00 27.48 27.79 1n49 h GLN 92 CO -0.03 0.28 0.00 0.44 -0.67 0.00 0.00 178.83 178.85 1n49 n ILE 93 N -4.48 0.59 -2.66 2.54 -5.35 -0.78 -4.91 119.36 104.31 1n49 n ILE 93 Ca 0.05 -0.64 -0.08 0.00 -0.27 0.00 0.00 62.75 61.81 1n49 n ILE 93 Cb 0.18 0.42 0.02 0.00 -1.74 0.00 0.00 39.64 38.52 1n49 n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1n49 n GLY 94 N 1.31 0.35 3.84 3.28 0.00 0.27 -5.04 105.19 109.21 1n49 n GLY 94 Ca 0.17 -0.43 -0.36 0.00 0.00 0.00 0.00 46.02 45.40 1n49 n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1n49 s THR 96 N -1.38 0.07 -0.24 0.00 -4.23 -1.26 -4.47 115.64 104.13 1n49 s THR 96 Ca 0.35 -1.77 -0.08 0.00 -1.18 0.00 0.00 61.69 59.00 1n49 s THR 96 Cb -0.16 -2.08 -0.04 0.00 1.34 0.00 0.00 72.50 71.57 1n49 s THR 96 CO 0.18 -0.33 0.10 -0.76 -0.54 0.00 0.00 174.62 173.28 1n49 s LEU 97 N -3.05 3.68 -0.08 4.79 1.43 -1.26 -5.09 118.68 119.10 1n49 s LEU 97 Ca 0.25 -0.09 0.04 0.00 -1.03 0.00 0.00 54.13 53.30 1n49 s LEU 97 Cb 0.06 -1.98 0.00 0.00 0.03 0.00 0.00 46.19 44.30 1n49 s LEU 97 CO 0.03 0.01 -0.21 0.20 0.23 0.00 0.00 176.35 176.62 1n49 s ASN 98 N 1.35 2.72 0.00 2.29 0.01 -1.26 -5.32 114.94 114.73 1n49 s ASN 98 Ca 0.06 -0.48 0.00 0.00 -0.71 0.00 0.00 52.86 51.73 1n49 s ASN 98 Cb -0.15 -1.14 0.00 0.00 0.41 0.00 0.00 41.25 40.38 1n49 s ASN 98 CO 0.05 0.14 0.00 2.22 -1.51 0.00 0.00 177.10 178.00