#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fr2 s SER 3 N 0.00 0.12 0.47 4.31 0.15 -1.26 -5.03 113.70 112.46 1fr2 s SER 3 Ca 0.00 -0.26 0.24 0.00 0.70 0.00 0.00 55.95 56.63 1fr2 s SER 3 Cb 0.00 0.06 1.18 0.00 -1.71 0.00 0.00 66.02 65.55 1fr2 s SER 3 CO 0.00 -0.16 1.96 0.50 1.20 0.00 0.00 173.24 176.73 1fr2 h LYS 4 N 5.34 0.00 0.00 5.44 3.64 -2.00 -1.96 116.57 127.03 1fr2 h LYS 4 Ca -0.28 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.10 1fr2 h LYS 4 Cb 1.21 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.03 1fr2 h LYS 4 CO 0.46 0.19 0.00 2.89 -2.27 0.00 0.00 179.45 180.72 1fr2 n ARG 5 N -3.61 0.56 -0.44 1.90 1.85 -1.26 -2.73 116.66 112.93 1fr2 n ARG 5 Ca -0.01 0.03 0.10 0.00 -1.00 0.00 0.00 57.85 56.97 1fr2 n ARG 5 Cb 0.33 -1.50 0.32 0.00 -1.05 0.00 0.00 32.46 30.55 1fr2 n ARG 5 CO 0.00 0.00 0.00 0.09 -0.01 0.00 0.00 177.63 177.71 1fr2 n ASN 6 N -1.15 4.15 -4.84 2.89 3.02 -0.74 -0.24 115.26 118.35 1fr2 n ASN 6 Ca 0.15 -2.19 -0.38 0.00 -0.03 0.00 0.00 54.58 52.13 1fr2 n ASN 6 Cb 0.14 -0.50 -0.06 0.00 -0.61 0.00 0.00 39.78 38.76 1fr2 n ASN 6 CO 0.00 0.00 0.00 -0.75 -2.62 0.00 0.00 177.26 173.89 1fr2 s LYS 7 N -1.35 3.83 0.62 3.52 2.36 -1.10 -4.70 119.74 122.91 1fr2 s LYS 7 Ca 0.47 0.32 -0.18 0.00 -2.55 0.00 0.00 55.97 54.02 1fr2 s LYS 7 Cb 0.27 -3.21 -0.03 0.00 -1.05 0.00 0.00 37.83 33.81 1fr2 s LYS 7 CO 0.28 0.71 1.24 -2.14 1.55 0.00 0.00 175.35 176.99 1fr2 s PRO 8 N -1.09 2.79 0.08 4.03 0.02 -1.23 -4.46 135.00 135.16 1fr2 s PRO 8 Ca 0.22 1.92 -0.26 0.00 0.02 0.00 0.00 61.00 62.90 1fr2 s PRO 8 Cb -0.16 -1.89 0.08 0.00 0.02 0.00 0.00 34.50 32.55 1fr2 s PRO 8 CO 0.12 -1.37 0.84 0.20 -0.33 0.00 0.00 177.00 176.45 1fr2 s GLY 9 N -1.52 -0.42 -0.03 0.52 0.00 -0.64 -5.00 107.32 100.22 1fr2 s GLY 9 Ca 0.79 0.61 -0.08 0.00 0.00 0.00 0.00 44.72 46.04 1fr2 s GLY 9 CO 0.36 0.19 0.25 0.54 0.00 0.00 0.00 173.10 174.44 1fr2 s LYS 10 N -3.34 3.59 0.29 2.90 1.02 -1.26 -0.88 119.74 122.06 1fr2 s LYS 10 Ca 0.06 -0.01 -0.29 0.00 0.02 0.00 0.00 55.97 55.75 1fr2 s LYS 10 Cb -0.01 -3.14 -0.10 0.00 -0.52 0.00 0.00 37.83 34.06 1fr2 s LYS 10 CO -0.06 0.70 1.26 0.00 -0.92 0.00 0.00 175.35 176.33 1fr2 s ALA 11 N -1.17 3.48 0.29 5.17 0.00 -0.72 -4.76 121.76 124.04 1fr2 s ALA 11 Ca 0.23 1.15 0.02 0.00 0.00 0.00 0.00 51.96 53.36 1fr2 s ALA 11 Cb -0.13 -3.45 -0.04 0.00 0.00 0.00 0.00 23.12 19.50 1fr2 s ALA 11 CO 0.12 -0.51 0.13 0.95 0.00 0.00 0.00 175.76 176.45 1fr2 s THR 12 N -0.88 0.44 0.00 0.00 -4.23 -0.80 -0.64 115.64 109.53 1fr2 s THR 12 Ca 0.50 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 59.01 1fr2 s THR 12 Cb -0.37 -2.56 0.00 0.00 1.34 0.00 0.00 72.50 70.91 1fr2 s THR 12 CO 0.47 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 175.16 1fr2 n GLY 13 N -0.54 1.62 0.06 3.99 0.00 -1.26 0.03 105.19 109.09 1fr2 n GLY 13 Ca 0.00 -1.95 -0.02 0.00 0.00 0.00 0.00 46.02 44.05 1fr2 n GLY 13 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1fr2 n LYS 14 N 1.90 0.94 0.00 1.61 5.02 -1.26 -4.80 118.16 121.57 1fr2 n LYS 14 Ca 0.00 -0.07 0.00 0.00 -2.02 0.00 0.00 58.31 56.22 1fr2 n LYS 14 Cb 0.00 -1.45 0.00 0.00 -0.02 0.00 0.00 35.03 33.56 1fr2 n LYS 14 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1fr2 n GLY 15 N 1.75 -0.66 3.18 0.72 0.00 -1.26 -4.19 105.19 104.73 1fr2 n GLY 15 Ca -0.20 -1.07 -0.09 0.00 0.00 0.00 0.00 46.02 44.66 1fr2 n GLY 15 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1fr2 s LYS 16 N 0.00 0.76 0.31 1.61 1.02 -0.55 -4.64 119.74 118.25 1fr2 s LYS 16 Ca 0.00 -0.87 -0.29 0.00 0.02 0.00 0.00 55.97 54.83 1fr2 s LYS 16 Cb 0.00 0.31 -0.10 0.00 -0.52 0.00 0.00 37.83 37.52 1fr2 s LYS 16 CO 0.00 -0.23 1.36 -2.14 -0.92 0.00 0.00 175.35 173.42 1fr2 s PRO 17 N -3.41 4.31 0.21 -1.68 0.02 -1.26 -0.75 135.00 132.45 1fr2 s PRO 17 Ca 0.02 2.26 0.06 0.00 0.02 0.00 0.00 61.00 63.36 1fr2 s PRO 17 Cb 0.03 -3.08 -0.05 0.00 0.02 0.00 0.00 34.50 31.43 1fr2 s PRO 17 CO -0.08 -0.28 -0.10 0.14 -0.33 0.00 0.00 177.00 176.35 1fr2 s VAL 18 N -0.81 1.53 0.00 3.83 -7.23 -1.26 -4.92 120.40 111.54 1fr2 s VAL 18 Ca 0.52 -2.15 0.00 0.00 -1.81 0.00 0.00 61.98 58.55 1fr2 s VAL 18 Cb -0.41 -2.13 0.00 0.00 0.56 0.00 0.00 36.38 34.40 1fr2 s VAL 18 CO 0.51 -0.53 0.00 0.61 -0.31 0.00 0.00 175.10 175.38 1fr2 n GLY 19 N -0.40 6.71 0.25 2.32 0.00 -1.26 -4.99 105.19 107.82 1fr2 n GLY 19 Ca -0.07 -2.02 0.17 0.00 0.00 0.00 0.00 46.02 44.09 1fr2 n GLY 19 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1fr2 h ASP 20 N 0.00 0.00 -0.27 1.61 3.32 -2.00 -2.20 116.42 116.88 1fr2 h ASP 20 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1fr2 h ASP 20 Cb 0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 1fr2 h ASP 20 CO 0.00 0.00 0.00 0.29 -1.72 0.00 0.00 179.24 177.81 1fr2 n LYS 21 N -2.91 1.73 -0.19 3.56 5.02 -1.26 -4.55 118.16 119.56 1fr2 n LYS 21 Ca 0.01 -1.01 -0.12 0.00 -2.02 0.00 0.00 58.31 55.17 1fr2 n LYS 21 Cb 0.27 -1.28 -0.09 0.00 -0.02 0.00 0.00 35.03 33.91 1fr2 n LYS 21 CO 0.00 0.00 0.00 2.35 -0.52 0.00 0.00 177.40 179.23 1fr2 h TRP 22 N 1.60 -1.56 0.00 2.13 7.01 -1.78 0.11 115.95 123.45 1fr2 h TRP 22 Ca 0.00 0.08 -0.05 0.00 2.11 0.00 0.00 58.89 61.04 1fr2 h TRP 22 Cb 0.45 0.75 -0.01 0.00 -2.10 0.00 0.00 29.16 28.25 1fr2 h TRP 22 CO 0.21 -0.41 -0.23 -0.07 -2.79 0.00 0.00 178.44 175.16 1fr2 h LEU 23 N -0.26 0.00 -0.85 0.65 3.38 -1.87 -1.95 115.31 114.41 1fr2 h LEU 23 Ca 0.08 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 58.01 1fr2 h LEU 23 Cb 0.48 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.20 1fr2 h LEU 23 CO -0.61 0.23 0.30 0.44 0.09 0.00 0.00 178.44 178.88 1fr2 h ASP 24 N 0.00 1.05 0.29 -0.43 5.19 -1.56 -2.43 116.42 118.53 1fr2 h ASP 24 Ca -0.00 -0.16 -0.01 0.00 -0.62 0.00 0.00 57.03 56.23 1fr2 h ASP 24 Cb 0.79 -0.27 -0.00 0.00 0.18 0.00 0.00 39.33 40.02 1fr2 h ASP 24 CO 0.03 0.94 -0.06 0.44 -3.12 0.00 0.00 179.24 177.47 1fr2 h ASP 25 N 1.11 0.00 0.54 6.45 3.45 -0.03 -2.34 116.42 125.61 1fr2 h ASP 25 Ca 0.25 0.00 0.00 0.00 0.43 0.00 0.00 57.03 57.71 1fr2 h ASP 25 Cb 0.22 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 38.99 1fr2 h ASP 25 CO -0.02 0.06 0.00 0.00 -1.57 0.00 0.00 179.24 177.71 1fr2 h ALA 26 N 1.94 1.00 -0.42 3.45 0.00 -1.30 -1.69 119.26 122.24 1fr2 h ALA 26 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1fr2 h ALA 26 Cb 0.22 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1fr2 h ALA 26 CO 0.01 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.67 1fr2 n GLY 27 N -0.40 1.16 3.18 0.00 0.00 -0.88 -1.68 105.19 106.58 1fr2 n GLY 27 Ca 0.01 -0.53 -0.16 0.00 0.00 0.00 0.00 46.02 45.33 1fr2 n GLY 27 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1fr2 s LYS 28 N -1.44 0.86 3.66 1.61 1.02 -0.63 -4.77 119.74 120.05 1fr2 s LYS 28 Ca 0.33 -1.09 0.00 0.00 0.02 0.00 0.00 55.97 55.24 1fr2 s LYS 28 Cb 0.18 -0.69 0.00 0.00 -0.52 0.00 0.00 37.83 36.79 1fr2 s LYS 28 CO 0.24 0.13 0.00 -0.25 -0.92 0.00 0.00 175.35 174.55 1fr2 n ASP 29 N 0.83 0.00 -0.64 2.83 8.00 -1.26 -0.76 116.55 125.55 1fr2 n ASP 29 Ca -0.18 0.00 0.08 0.00 0.71 0.00 0.00 54.79 55.40 1fr2 n ASP 29 Cb 0.56 0.00 0.27 0.00 -0.02 0.00 0.00 41.12 41.93 1fr2 n ASP 29 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 1fr2 n SER 30 N 4.24 1.87 0.00 -2.24 7.64 -1.26 -4.94 113.62 118.93 1fr2 n SER 30 Ca 0.00 -1.86 0.00 0.00 1.01 0.00 0.00 58.87 58.02 1fr2 n SER 30 Cb 0.00 -0.18 0.00 0.00 -1.01 0.00 0.00 64.21 63.02 1fr2 n SER 30 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1fr2 n GLY 31 N 1.12 -0.28 3.88 0.23 0.00 0.06 -4.87 105.19 105.33 1fr2 n GLY 31 Ca 0.14 -1.78 -0.32 0.00 0.00 0.00 0.00 46.02 44.06 1fr2 n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1fr2 s ALA 32 N -1.72 3.63 0.83 4.61 0.00 -0.07 -4.82 121.76 124.21 1fr2 s ALA 32 Ca 0.00 -0.35 -0.11 0.00 0.00 0.00 0.00 51.96 51.50 1fr2 s ALA 32 Cb 0.00 -2.35 0.09 0.00 0.00 0.00 0.00 23.12 20.85 1fr2 s ALA 32 CO 0.00 0.55 1.10 -1.25 0.00 0.00 0.00 175.76 176.16 1fr2 s PRO 33 N -2.76 1.85 0.08 0.00 0.04 -1.26 0.02 135.00 132.96 1fr2 s PRO 33 Ca 0.46 0.70 -0.31 0.00 0.04 0.00 0.00 61.00 61.88 1fr2 s PRO 33 Cb -0.11 -1.89 -0.07 0.00 0.04 0.00 0.00 34.50 32.47 1fr2 s PRO 33 CO 0.22 -1.80 1.39 0.42 0.04 0.00 0.00 177.00 177.27 1fr2 s ILE 34 N -3.09 3.47 0.32 0.56 -1.09 -1.25 -4.61 121.20 115.50 1fr2 s ILE 34 Ca 0.62 1.00 -0.29 0.00 -2.23 0.00 0.00 60.65 59.75 1fr2 s ILE 34 Cb -0.15 -3.64 -0.12 0.00 -1.58 0.00 0.00 42.46 36.96 1fr2 s ILE 34 CO 0.55 0.05 1.47 -2.65 -1.23 0.00 0.00 174.94 173.13 1fr2 n PRO 35 N 4.42 2.47 -0.24 2.79 -0.02 -1.26 -1.48 135.00 141.67 1fr2 n PRO 35 Ca 0.12 0.87 0.10 0.00 -2.02 0.00 0.00 63.50 62.57 1fr2 n PRO 35 Cb 0.43 -2.58 0.37 0.00 -0.02 0.00 0.00 33.50 31.70 1fr2 n PRO 35 CO 0.00 0.00 0.00 0.38 1.98 0.00 0.00 175.50 177.86 1fr2 h ASP 36 N 3.70 0.65 -0.73 2.55 3.04 -1.10 -0.84 116.42 123.69 1fr2 h ASP 36 Ca -0.47 0.03 0.02 0.00 -3.24 0.00 0.00 57.03 53.37 1fr2 h ASP 36 Cb 1.25 -0.11 -0.04 0.00 -1.04 0.00 0.00 39.33 39.39 1fr2 h ASP 36 CO 0.71 0.36 0.47 0.03 -2.04 0.00 0.00 179.24 178.77 1fr2 h ARG 37 N 0.71 0.90 -0.21 4.15 3.08 -1.86 -0.11 114.38 121.05 1fr2 h ARG 37 Ca 0.40 -0.05 -0.12 0.00 0.07 0.00 0.00 59.98 60.28 1fr2 h ARG 37 Cb 0.57 -0.20 -0.00 0.00 0.08 0.00 0.00 29.97 30.42 1fr2 h ARG 37 CO -0.17 0.60 -0.33 0.82 -1.07 0.00 0.00 179.97 179.82 1fr2 h ILE 38 N 0.93 1.33 -0.92 2.04 1.08 -1.61 -3.09 117.51 117.27 1fr2 h ILE 38 Ca 0.29 -1.54 0.03 0.00 -0.39 0.00 0.00 64.86 63.25 1fr2 h ILE 38 Cb -0.02 1.81 -0.05 0.00 -3.07 0.00 0.00 36.82 35.49 1fr2 h ILE 38 CO -0.09 0.48 0.60 0.00 -0.69 0.00 0.00 178.15 178.44 1fr2 h ALA 39 N 0.62 1.22 -0.92 1.87 0.00 -0.82 -1.22 119.26 120.01 1fr2 h ALA 39 Ca 0.02 -0.04 0.13 0.00 0.00 0.00 0.00 54.91 55.02 1fr2 h ALA 39 Cb 0.91 -0.33 -0.07 0.00 0.00 0.00 0.00 17.79 18.30 1fr2 h ALA 39 CO 0.07 0.47 0.59 -0.44 0.00 0.00 0.00 179.25 179.94 1fr2 h ASP 40 N 1.17 0.74 1.42 0.00 3.32 -0.94 -0.04 116.42 122.08 1fr2 h ASP 40 Ca 0.37 0.04 -0.04 0.00 0.02 0.00 0.00 57.03 57.42 1fr2 h ASP 40 Cb -0.00 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 39.43 1fr2 h ASP 40 CO -0.12 0.39 -0.60 0.11 -1.72 0.00 0.00 179.24 177.30 1fr2 h LYS 41 N 0.79 0.00 0.00 3.56 1.57 -1.21 -3.34 116.57 117.94 1fr2 h LYS 41 Ca 0.46 0.00 -0.05 0.00 -1.87 0.00 0.00 60.65 59.19 1fr2 h LYS 41 Cb 0.62 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.93 1fr2 h LYS 41 CO -0.22 0.12 -2.02 1.28 -0.57 0.00 0.00 179.45 178.04 1fr2 n LEU 42 N -2.95 0.03 -4.64 2.94 4.77 -0.76 -4.89 117.00 111.49 1fr2 n LEU 42 Ca 0.01 0.01 -0.46 0.00 -0.03 0.00 0.00 56.01 55.54 1fr2 n LEU 42 Cb 0.61 0.06 -0.03 0.00 -2.33 0.00 0.00 43.42 41.73 1fr2 n LEU 42 CO 0.38 0.06 0.91 0.54 -1.33 0.00 0.00 177.39 177.94 1fr2 n ARG 43 N -2.33 1.78 -0.85 3.23 1.74 -0.08 -1.76 116.66 118.39 1fr2 n ARG 43 Ca -0.07 0.63 0.00 0.00 -0.77 0.00 0.00 57.85 57.64 1fr2 n ARG 43 Cb 0.64 -2.23 0.00 0.00 -1.02 0.00 0.00 32.46 29.86 1fr2 n ARG 43 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 1fr2 n ASP 44 N 1.99 -0.39 -4.77 0.55 8.00 0.19 -4.94 116.55 117.18 1fr2 n ASP 44 Ca 0.12 0.00 -0.39 0.00 0.71 0.00 0.00 54.79 55.23 1fr2 n ASP 44 Cb 0.30 -0.92 -0.05 0.00 -0.02 0.00 0.00 41.12 40.43 1fr2 n ASP 44 CO 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 177.20 176.27 1fr2 s LYS 45 N -0.38 4.54 -0.12 -1.24 1.02 -0.72 -4.83 119.74 118.01 1fr2 s LYS 45 Ca 0.00 1.59 -0.12 0.00 0.02 0.00 0.00 55.97 57.46 1fr2 s LYS 45 Cb 0.00 -2.96 -0.05 0.00 -0.52 0.00 0.00 37.83 34.30 1fr2 s LYS 45 CO 0.00 0.18 0.28 -2.00 -0.92 0.00 0.00 175.35 172.89 1fr2 s GLU 46 N -1.79 4.01 0.02 1.68 2.12 -1.26 -1.76 118.70 121.72 1fr2 s GLU 46 Ca 0.48 0.11 0.09 0.00 0.36 0.00 0.00 54.97 56.01 1fr2 s GLU 46 Cb -0.26 -3.33 -0.02 0.00 0.26 0.00 0.00 34.13 30.77 1fr2 s GLU 46 CO 0.33 0.45 -0.26 -0.06 -0.54 0.00 0.00 175.26 175.18 1fr2 s PHE 47 N -0.19 2.30 -0.76 5.30 0.40 -0.06 -4.98 117.98 119.99 1fr2 s PHE 47 Ca 0.17 -0.42 0.26 0.00 -0.60 0.00 0.00 56.93 56.35 1fr2 s PHE 47 Cb -0.14 -1.42 0.87 0.00 0.51 0.00 0.00 43.02 42.84 1fr2 s PHE 47 CO 0.06 0.06 1.79 1.63 0.70 0.00 0.00 175.22 179.46 1fr2 n LYS 48 N 2.06 0.23 -3.62 0.44 4.01 -1.26 -1.63 118.16 118.39 1fr2 n LYS 48 Ca -0.16 0.20 -0.07 0.00 -0.51 0.00 0.00 58.31 57.76 1fr2 n LYS 48 Cb 0.52 -1.77 -0.02 0.00 -0.51 0.00 0.00 35.03 33.25 1fr2 n LYS 48 CO 0.00 0.00 0.00 -1.54 -1.11 0.00 0.00 177.40 174.75 1fr2 s SER 49 N -4.34 -0.32 0.32 4.39 1.04 -1.26 -3.47 113.70 110.07 1fr2 s SER 49 Ca 0.11 -0.22 0.02 0.00 0.48 0.00 0.00 55.95 56.35 1fr2 s SER 49 Cb 0.13 0.50 0.55 0.00 0.10 0.00 0.00 66.02 67.30 1fr2 s SER 49 CO 0.58 -0.87 1.88 0.15 0.98 0.00 0.00 173.24 175.96 1fr2 h PHE 50 N 2.00 0.67 -0.46 5.02 3.57 -0.90 -2.19 116.94 124.65 1fr2 h PHE 50 Ca -0.24 -0.05 -0.03 0.00 3.53 0.00 0.00 57.97 61.17 1fr2 h PHE 50 Cb 1.25 -0.20 -0.02 0.00 2.79 0.00 0.00 35.95 39.77 1fr2 h PHE 50 CO 0.32 0.58 0.16 0.22 -2.23 0.00 0.00 178.31 177.36 1fr2 h ASP 51 N 0.64 0.60 -0.25 0.41 -0.00 -1.96 0.39 116.42 116.25 1fr2 h ASP 51 Ca 0.14 -0.07 -0.12 0.00 -0.00 0.00 0.00 57.03 56.98 1fr2 h ASP 51 Cb 0.26 -0.15 -0.01 0.00 -0.00 0.00 0.00 39.33 39.43 1fr2 h ASP 51 CO -0.00 0.56 -0.27 0.44 -0.00 0.00 0.00 179.24 179.97 1fr2 h ASP 52 N 0.65 0.76 -0.76 2.28 3.32 -1.81 -1.95 116.42 118.92 1fr2 h ASP 52 Ca 0.16 -0.29 -0.01 0.00 0.02 0.00 0.00 57.03 56.91 1fr2 h ASP 52 Cb 0.17 -0.21 -0.04 0.00 0.22 0.00 0.00 39.33 39.47 1fr2 h ASP 52 CO -0.01 0.99 0.45 0.15 -1.72 0.00 0.00 179.24 179.10 1fr2 h PHE 53 N 0.64 1.01 -0.26 4.55 3.57 -0.86 -2.07 116.94 123.51 1fr2 h PHE 53 Ca 0.08 -0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.57 1fr2 h PHE 53 Cb 0.78 -0.33 -0.01 0.00 2.79 0.00 0.00 35.95 39.18 1fr2 h PHE 53 CO 0.04 0.68 0.16 -0.09 -2.23 0.00 0.00 178.31 176.87 1fr2 h ARG 54 N 1.04 0.35 -0.75 1.11 2.43 -0.74 -0.28 114.38 117.54 1fr2 h ARG 54 Ca 0.27 -0.03 0.09 0.00 -0.81 0.00 0.00 59.98 59.51 1fr2 h ARG 54 Cb -0.03 -0.08 -0.07 0.00 -0.42 0.00 0.00 29.97 29.38 1fr2 h ARG 54 CO -0.05 0.27 0.40 -0.22 -1.51 0.00 0.00 179.97 178.86 1fr2 h LYS 55 N 0.33 0.65 -0.67 0.20 3.64 -1.26 -2.64 116.57 116.83 1fr2 h LYS 55 Ca 0.09 -0.04 -0.08 0.00 -1.27 0.00 0.00 60.65 59.36 1fr2 h LYS 55 Cb 0.01 -0.15 -0.03 0.00 -0.41 0.00 0.00 32.23 31.65 1fr2 h LYS 55 CO -0.02 0.43 0.11 0.00 -2.27 0.00 0.00 179.45 177.69 1fr2 h ALA 56 N 1.44 0.89 -0.22 5.00 0.00 -0.62 -1.39 119.26 124.35 1fr2 h ALA 56 Ca 0.37 -0.27 0.05 0.00 0.00 0.00 0.00 54.91 55.06 1fr2 h ALA 56 Cb 0.37 -0.25 -0.05 0.00 0.00 0.00 0.00 17.79 17.86 1fr2 h ALA 56 CO -0.26 0.66 -0.12 0.28 0.00 0.00 0.00 179.25 179.81 1fr2 h VAL 57 N 1.03 0.64 -0.04 0.00 2.07 -0.73 -1.13 116.25 118.09 1fr2 h VAL 57 Ca 0.20 0.00 -0.14 0.00 0.82 0.00 0.00 66.70 67.58 1fr2 h VAL 57 Cb 0.45 0.64 -0.01 0.00 -1.52 0.00 0.00 31.29 30.84 1fr2 h VAL 57 CO 0.01 0.00 -0.63 -0.50 0.02 0.00 0.00 177.57 176.47 1fr2 h TRP 58 N -0.09 0.18 -0.79 1.57 -0.00 -1.27 -1.38 115.95 114.16 1fr2 h TRP 58 Ca 0.12 -0.07 -0.03 0.00 -0.00 0.00 0.00 58.89 58.90 1fr2 h TRP 58 Cb 0.28 -0.03 -0.04 0.00 -0.00 0.00 0.00 29.16 29.37 1fr2 h TRP 58 CO -0.28 0.73 0.36 0.93 -0.00 0.00 0.00 178.44 180.18 1fr2 h GLU 59 N 0.10 1.15 -0.37 0.49 5.08 -1.05 -1.01 114.58 118.97 1fr2 h GLU 59 Ca -0.01 -0.18 -0.12 0.00 -1.00 0.00 0.00 59.36 58.05 1fr2 h GLU 59 Cb 1.14 -0.20 -0.01 0.00 0.50 0.00 0.00 28.75 30.17 1fr2 h GLU 59 CO 0.09 0.90 -0.25 0.93 -1.00 0.00 0.00 179.01 179.68 1fr2 h GLU 60 N 1.13 0.76 -0.67 2.33 4.39 -0.79 -2.42 114.58 119.31 1fr2 h GLU 60 Ca 0.27 -0.32 0.05 0.00 0.34 0.00 0.00 59.36 59.70 1fr2 h GLU 60 Cb 0.15 -0.03 -0.05 0.00 -0.10 0.00 0.00 28.75 28.72 1fr2 h GLU 60 CO -0.03 0.93 0.38 0.28 -1.16 0.00 0.00 179.01 179.42 1fr2 h VAL 61 N 0.66 0.99 0.00 3.13 2.07 -0.94 -1.72 116.25 120.45 1fr2 h VAL 61 Ca 0.09 -0.25 -0.01 0.00 0.82 0.00 0.00 66.70 67.35 1fr2 h VAL 61 Cb 0.76 0.21 -0.00 0.00 -1.52 0.00 0.00 31.29 30.74 1fr2 h VAL 61 CO 0.06 0.13 -0.07 0.77 0.02 0.00 0.00 177.57 178.49 1fr2 h SER 62 N 0.72 0.00 0.30 0.57 4.64 -0.73 -2.66 113.55 116.38 1fr2 h SER 62 Ca 0.29 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.61 1fr2 h SER 62 Cb 0.15 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.24 1fr2 h SER 62 CO -0.17 0.07 -0.53 0.29 -0.87 0.00 0.00 176.83 175.62 1fr2 n LYS 63 N -4.41 0.32 -3.49 4.77 5.02 -0.71 -4.73 118.16 114.93 1fr2 n LYS 63 Ca -0.03 -0.21 -0.42 0.00 -2.02 0.00 0.00 58.31 55.63 1fr2 n LYS 63 Cb 0.15 -1.50 -0.08 0.00 -0.02 0.00 0.00 35.03 33.58 1fr2 n LYS 63 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1fr2 s ASP 64 N -2.83 5.88 0.55 4.39 3.68 -0.83 -4.95 116.67 122.56 1fr2 s ASP 64 Ca 0.14 -1.60 0.24 0.00 2.13 0.00 0.00 52.55 53.47 1fr2 s ASP 64 Cb 0.18 -2.08 1.45 0.00 -1.45 0.00 0.00 42.92 41.02 1fr2 s ASP 64 CO 0.67 -0.65 2.06 1.55 0.13 0.00 0.00 175.17 178.93 1fr2 h PRO 65 N 8.59 0.00 0.00 4.34 0.13 -1.85 0.85 132.00 144.06 1fr2 h PRO 65 Ca -0.25 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 64.82 1fr2 h PRO 65 Cb 1.09 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.21 1fr2 h PRO 65 CO 0.86 0.00 -0.26 1.49 -0.23 0.00 0.00 178.00 179.86 1fr2 h GLU 66 N 0.00 0.00 0.04 0.86 4.57 -1.93 -2.47 114.58 115.65 1fr2 h GLU 66 Ca 0.15 0.00 -0.38 0.00 -1.18 0.00 0.00 59.36 57.95 1fr2 h GLU 66 Cb 0.64 0.00 -0.05 0.00 -0.16 0.00 0.00 28.75 29.18 1fr2 h GLU 66 CO -0.00 0.26 -2.32 1.28 -1.18 0.00 0.00 179.01 177.05 1fr2 n LEU 67 N -4.21 2.65 0.18 1.64 4.77 -0.19 -4.42 117.00 117.42 1fr2 n LEU 67 Ca -0.02 -0.02 0.14 0.00 -0.03 0.00 0.00 56.01 56.08 1fr2 n LEU 67 Cb 0.31 -0.86 0.54 0.00 -2.33 0.00 0.00 43.42 41.09 1fr2 n LEU 67 CO 0.37 0.88 0.91 0.77 -1.33 0.00 0.00 177.39 178.98 1fr2 h SER 68 N 0.02 0.00 0.64 -1.43 4.64 -0.93 -2.84 113.55 113.65 1fr2 h SER 68 Ca -0.53 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.79 1fr2 h SER 68 Cb 1.96 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.05 1fr2 h SER 68 CO -0.03 0.00 0.00 0.07 -0.87 0.00 0.00 176.83 176.00 1fr2 h LYS 69 N 0.00 0.00 -0.64 4.77 2.10 -1.65 -1.58 116.57 119.57 1fr2 h LYS 69 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1fr2 h LYS 69 Cb 0.47 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.80 1fr2 h LYS 69 CO 0.00 0.00 0.00 0.09 -2.00 0.00 0.00 179.45 177.54 1fr2 n ASN 70 N -2.45 4.12 -4.45 7.07 3.02 -1.07 -4.83 115.26 116.67 1fr2 n ASN 70 Ca 0.01 -2.38 -0.32 0.00 -0.03 0.00 0.00 54.58 51.86 1fr2 n ASN 70 Cb 0.21 -0.53 -0.14 0.00 -0.61 0.00 0.00 39.78 38.71 1fr2 n ASN 70 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 1fr2 s LEU 71 N -1.63 2.62 1.00 3.41 1.02 -0.60 -5.07 118.68 119.42 1fr2 s LEU 71 Ca 0.43 -0.24 -0.16 0.00 0.02 0.00 0.00 54.13 54.18 1fr2 s LEU 71 Cb 0.28 -1.52 0.21 0.00 0.02 0.00 0.00 46.19 45.18 1fr2 s LEU 71 CO 0.21 0.34 1.27 0.54 0.02 0.00 0.00 176.35 178.73 1fr2 s ASN 72 N -0.71 2.76 0.27 2.29 6.03 -1.26 -4.66 114.94 119.66 1fr2 s ASN 72 Ca 0.11 0.37 -0.00 0.00 -1.03 0.00 0.00 52.86 52.31 1fr2 s ASN 72 Cb -0.11 -0.48 0.59 0.00 -3.03 0.00 0.00 41.25 38.23 1fr2 s ASN 72 CO 0.00 -2.97 1.72 -0.65 -2.03 0.00 0.00 177.10 173.17 1fr2 h PRO 73 N -1.80 0.43 -0.24 3.55 0.11 -1.99 0.49 132.00 132.55 1fr2 h PRO 73 Ca -0.45 -0.03 -0.18 0.00 0.11 0.00 0.00 66.00 65.46 1fr2 h PRO 73 Cb 1.25 -0.10 -0.00 0.00 0.11 0.00 0.00 31.00 32.26 1fr2 h PRO 73 CO 0.39 0.29 -0.56 0.77 -0.21 0.00 0.00 178.00 178.68 1fr2 h SER 74 N 0.45 0.83 0.59 -2.05 0.02 -2.00 -1.96 113.55 109.42 1fr2 h SER 74 Ca 0.49 -0.45 -0.13 0.00 -0.84 0.00 0.00 61.79 60.86 1fr2 h SER 74 Cb 0.83 -0.24 -0.02 0.00 0.14 0.00 0.00 62.40 63.11 1fr2 h SER 74 CO -0.46 1.22 -0.61 0.78 -1.14 0.00 0.00 176.83 176.62 1fr2 h ASN 75 N 0.57 0.03 -0.86 3.07 2.35 -1.81 -2.27 115.58 116.65 1fr2 h ASN 75 Ca 0.01 -0.02 0.03 0.00 -0.55 0.00 0.00 56.30 55.78 1fr2 h ASN 75 Cb 1.14 -0.01 -0.05 0.00 0.05 0.00 0.00 38.32 39.45 1fr2 h ASN 75 CO 0.12 0.63 0.56 0.11 -1.65 0.00 0.00 177.43 177.19 1fr2 h LYS 76 N 0.02 1.05 -0.62 0.81 1.57 -0.68 -1.97 116.57 116.74 1fr2 h LYS 76 Ca -0.01 -0.06 0.01 0.00 -1.87 0.00 0.00 60.65 58.72 1fr2 h LYS 76 Cb 1.08 -0.24 -0.03 0.00 0.08 0.00 0.00 32.23 33.12 1fr2 h LYS 76 CO 0.08 0.69 0.41 0.77 -0.57 0.00 0.00 179.45 180.83 1fr2 h SER 77 N 1.08 0.70 0.25 0.86 0.02 -0.98 -1.20 113.55 114.27 1fr2 h SER 77 Ca 0.35 -0.02 -0.01 0.00 -0.84 0.00 0.00 61.79 61.27 1fr2 h SER 77 Cb 0.01 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 62.37 1fr2 h SER 77 CO -0.12 0.50 -0.16 -1.28 -1.14 0.00 0.00 176.83 174.63 1fr2 h SER 78 N 0.83 -0.41 0.81 3.07 0.87 -1.03 -2.75 113.55 114.93 1fr2 h SER 78 Ca 0.23 0.03 -0.03 0.00 -1.23 0.00 0.00 61.79 60.79 1fr2 h SER 78 Cb -0.08 0.13 -0.00 0.00 -0.44 0.00 0.00 62.40 62.00 1fr2 h SER 78 CO -0.06 -0.26 -0.16 -0.37 -0.53 0.00 0.00 176.83 175.46 1fr2 h VAL 79 N -0.40 0.44 0.00 2.23 -1.51 -1.20 -1.52 116.25 114.29 1fr2 h VAL 79 Ca -0.02 -0.86 -0.02 0.00 -1.23 0.00 0.00 66.70 64.56 1fr2 h VAL 79 Cb 0.34 1.62 -0.00 0.00 -2.13 0.00 0.00 31.29 31.12 1fr2 h VAL 79 CO 0.02 0.15 -0.12 0.77 -1.23 0.00 0.00 177.57 177.16 1fr2 h SER 80 N 0.00 0.00 0.14 4.19 4.64 -0.92 -0.01 113.55 121.59 1fr2 h SER 80 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1fr2 h SER 80 Cb 0.60 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.69 1fr2 h SER 80 CO 0.02 0.12 -0.10 0.29 -0.87 0.00 0.00 176.83 176.29 1fr2 n LYS 81 N -3.92 1.14 -0.91 4.77 4.76 -0.78 -4.90 118.16 118.32 1fr2 n LYS 81 Ca -0.02 -0.57 0.00 0.00 -2.87 0.00 0.00 58.31 54.85 1fr2 n LYS 81 Cb 0.21 -1.49 0.00 0.00 -1.84 0.00 0.00 35.03 31.91 1fr2 n LYS 81 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1fr2 n GLY 82 N 1.23 0.51 3.85 0.72 0.00 -0.02 -5.00 105.19 106.47 1fr2 n GLY 82 Ca 0.16 -0.34 -0.33 0.00 0.00 0.00 0.00 46.02 45.51 1fr2 n GLY 82 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1fr2 s TYR 83 N -2.00 3.39 0.34 1.61 2.02 -0.64 -4.37 117.35 117.69 1fr2 s TYR 83 Ca 0.00 1.25 -0.28 0.00 -0.37 0.00 0.00 57.07 57.67 1fr2 s TYR 83 Cb 0.00 -2.56 -0.09 0.00 -0.40 0.00 0.00 41.96 38.91 1fr2 s TYR 83 CO 0.00 0.10 1.22 0.45 -1.57 0.00 0.00 175.55 175.75 1fr2 s SER 84 N -2.23 6.79 0.67 2.29 0.15 -1.26 -3.47 113.70 116.65 1fr2 s SER 84 Ca 0.54 2.49 -0.13 0.00 0.70 0.00 0.00 55.95 59.55 1fr2 s SER 84 Cb -0.11 -2.63 0.00 0.00 -1.71 0.00 0.00 66.02 61.57 1fr2 s SER 84 CO 0.17 -0.50 1.08 -2.16 1.20 0.00 0.00 173.24 173.03 1fr2 s PRO 85 N -1.88 2.88 0.23 5.44 0.04 -1.26 -4.74 135.00 135.70 1fr2 s PRO 85 Ca 0.51 1.16 -0.30 0.00 0.04 0.00 0.00 61.00 62.41 1fr2 s PRO 85 Cb -0.35 -1.97 -0.09 0.00 0.04 0.00 0.00 34.50 32.13 1fr2 s PRO 85 CO 0.46 -1.16 0.97 -0.06 0.04 0.00 0.00 177.00 177.25 1fr2 s PHE 86 N -2.70 3.89 0.63 0.56 0.40 -1.26 -1.91 117.98 117.59 1fr2 s PHE 86 Ca 0.62 1.86 -0.04 0.00 -0.60 0.00 0.00 56.93 58.77 1fr2 s PHE 86 Cb -0.17 -3.05 0.04 0.00 0.51 0.00 0.00 43.02 40.36 1fr2 s PHE 86 CO 0.47 0.24 0.91 0.95 0.70 0.00 0.00 175.22 178.49 1fr2 s THR 87 N -1.02 2.83 0.64 0.64 -4.23 -0.45 -4.88 115.64 109.16 1fr2 s THR 87 Ca 0.42 -0.29 -0.18 0.00 -1.18 0.00 0.00 61.69 60.46 1fr2 s THR 87 Cb -0.27 -3.15 -0.01 0.00 1.34 0.00 0.00 72.50 70.41 1fr2 s THR 87 CO 0.33 -0.14 1.22 -2.84 -0.54 0.00 0.00 174.62 172.65 1fr2 s PRO 88 N -5.04 2.70 0.29 3.99 0.02 -1.26 -4.85 135.00 130.85 1fr2 s PRO 88 Ca 0.57 1.85 0.03 0.00 0.02 0.00 0.00 61.00 63.47 1fr2 s PRO 88 Cb -0.11 -1.89 0.69 0.00 0.02 0.00 0.00 34.50 33.21 1fr2 s PRO 88 CO 0.43 -1.42 1.72 -0.22 -0.33 0.00 0.00 177.00 177.17 1fr2 h LYS 89 N 0.54 0.46 0.00 5.54 3.64 -1.96 -0.15 116.57 124.63 1fr2 h LYS 89 Ca -0.50 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 58.85 1fr2 h LYS 89 Cb 1.30 -0.10 0.00 0.00 -0.41 0.00 0.00 32.23 33.02 1fr2 h LYS 89 CO 0.54 0.30 0.00 0.27 -2.27 0.00 0.00 179.45 178.29 1fr2 n ASN 90 N -4.99 0.00 -0.66 4.20 0.23 -1.26 -1.50 115.26 111.27 1fr2 n ASN 90 Ca 0.21 0.26 0.08 0.00 -0.53 0.00 0.00 54.58 54.60 1fr2 n ASN 90 Cb 0.60 -0.37 0.08 0.00 -2.08 0.00 0.00 39.78 38.01 1fr2 n ASN 90 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1fr2 n GLN 91 N -1.37 1.34 -3.18 -3.83 1.13 -0.07 -4.97 117.38 106.42 1fr2 n GLN 91 Ca 0.05 -1.52 -0.31 0.00 -1.94 0.00 0.00 57.00 53.28 1fr2 n GLN 91 Cb 0.12 -1.31 -0.05 0.00 0.11 0.00 0.00 30.24 29.11 1fr2 n GLN 91 CO 0.00 0.00 0.00 -0.65 -1.44 0.00 0.00 177.06 174.97 1fr2 s GLN 92 N -1.32 3.83 -0.33 -1.09 -0.21 -0.56 -1.97 119.66 118.00 1fr2 s GLN 92 Ca 0.20 0.39 0.01 0.00 0.02 0.00 0.00 55.36 55.98 1fr2 s GLN 92 Cb 0.14 -2.52 0.10 0.00 1.00 0.00 0.00 33.01 31.73 1fr2 s GLN 92 CO 0.20 0.17 0.10 0.08 -2.12 0.00 0.00 175.29 173.72 1fr2 s VAL 93 N -2.04 1.41 0.00 1.09 1.01 -0.33 -4.77 120.40 116.77 1fr2 s VAL 93 Ca 0.50 -1.83 0.00 0.00 0.00 0.00 0.00 61.98 60.65 1fr2 s VAL 93 Cb -0.11 -2.05 0.00 0.00 0.00 0.00 0.00 36.38 34.23 1fr2 s VAL 93 CO 0.24 -0.67 0.00 0.61 0.00 0.00 0.00 175.10 175.28 1fr2 n GLY 94 N 4.53 3.61 0.00 4.51 0.00 -1.26 -1.33 105.19 115.25 1fr2 n GLY 94 Ca 0.01 0.08 0.14 0.00 0.00 0.00 0.00 46.02 46.25 1fr2 n GLY 94 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1fr2 n GLY 95 N 0.00 -0.93 3.41 -0.02 0.00 -1.26 -4.45 105.19 101.93 1fr2 n GLY 95 Ca 0.00 -0.16 -0.44 0.00 0.00 0.00 0.00 46.02 45.42 1fr2 n GLY 95 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1fr2 s ARG 96 N -2.14 3.08 0.00 1.61 0.52 -0.44 -4.85 118.95 116.73 1fr2 s ARG 96 Ca 0.37 -1.13 0.00 0.00 -0.52 0.00 0.00 55.73 54.46 1fr2 s ARG 96 Cb 0.19 -4.22 0.00 0.00 0.52 0.00 0.00 34.95 31.44 1fr2 s ARG 96 CO 0.34 -1.52 0.16 1.63 0.02 0.00 0.00 175.30 175.93 1fr2 n LYS 97 N 6.55 4.25 -4.31 3.54 5.02 -1.26 -1.19 118.16 130.76 1fr2 n LYS 97 Ca -0.08 -0.16 -0.24 0.00 -2.02 0.00 0.00 58.31 55.81 1fr2 n LYS 97 Cb 0.44 -0.66 -0.08 0.00 -0.02 0.00 0.00 35.03 34.71 1fr2 n LYS 97 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 1fr2 s VAL 98 N -0.65 3.01 0.51 -0.18 -7.23 -1.26 -1.34 120.40 113.26 1fr2 s VAL 98 Ca 0.00 -1.98 -0.22 0.00 -1.81 0.00 0.00 61.98 57.96 1fr2 s VAL 98 Cb 0.00 -2.76 -0.06 0.00 0.56 0.00 0.00 36.38 34.12 1fr2 s VAL 98 CO 0.00 -0.31 1.30 -0.31 -0.31 0.00 0.00 175.10 175.48 1fr2 s TYR 99 N -2.42 2.49 -0.00 2.82 1.51 -0.80 -4.37 117.35 116.57 1fr2 s TYR 99 Ca 0.33 1.42 0.08 0.00 -1.01 0.00 0.00 57.07 57.89 1fr2 s TYR 99 Cb -0.04 -3.68 -0.02 0.00 -0.11 0.00 0.00 41.96 38.11 1fr2 s TYR 99 CO 0.19 -2.46 -0.25 -1.21 -1.11 0.00 0.00 175.55 170.71 1fr2 s GLU 100 N -2.80 1.97 0.10 -0.62 2.02 0.55 -4.85 118.70 115.07 1fr2 s GLU 100 Ca 0.68 -0.94 -0.24 0.00 0.02 0.00 0.00 54.97 54.49 1fr2 s GLU 100 Cb -0.37 -1.96 -0.07 0.00 0.10 0.00 0.00 34.13 31.84 1fr2 s GLU 100 CO 0.44 0.53 0.73 -0.51 0.02 0.00 0.00 175.26 176.47 1fr2 s LEU 101 N -0.74 4.53 0.03 1.80 1.43 -1.26 -0.46 118.68 124.01 1fr2 s LEU 101 Ca 0.10 1.49 0.06 0.00 -1.03 0.00 0.00 54.13 54.75 1fr2 s LEU 101 Cb -0.10 -3.18 -0.02 0.00 0.03 0.00 0.00 46.19 42.92 1fr2 s LEU 101 CO -0.00 0.15 -0.17 -2.28 0.23 0.00 0.00 176.35 174.28 1fr2 s HIS 102 N -0.72 1.51 -0.27 0.29 5.65 0.39 -4.95 115.29 117.19 1fr2 s HIS 102 Ca 0.35 -0.35 -0.11 0.00 0.25 0.00 0.00 55.06 55.20 1fr2 s HIS 102 Cb -0.21 -0.91 -0.05 0.00 -1.18 0.00 0.00 32.58 30.23 1fr2 s HIS 102 CO 0.23 0.05 0.20 -1.01 -0.65 0.00 0.00 174.74 173.56 1fr2 s HIS 103 N -0.75 3.23 0.07 3.88 3.76 -1.26 -0.44 115.29 123.78 1fr2 s HIS 103 Ca 0.05 0.15 -0.28 0.00 -0.15 0.00 0.00 55.06 54.83 1fr2 s HIS 103 Cb -0.08 -2.38 -0.17 0.00 1.11 0.00 0.00 32.58 31.06 1fr2 s HIS 103 CO 0.01 -0.14 1.61 0.22 -0.85 0.00 0.00 174.74 175.60 1fr2 h ASP 104 N 8.25 -0.41 -3.43 1.40 3.58 -1.34 -3.35 116.42 121.12 1fr2 h ASP 104 Ca -0.35 -0.02 -0.60 0.00 0.42 0.00 0.00 57.03 56.48 1fr2 h ASP 104 Cb 1.19 0.11 -0.10 0.00 1.72 0.00 0.00 39.33 42.24 1fr2 h ASP 104 CO 0.57 -0.25 0.15 -0.75 -2.88 0.00 0.00 179.24 176.07 1fr2 s LYS 105 N -5.89 4.18 0.26 0.28 2.20 -1.26 -5.04 119.74 114.48 1fr2 s LYS 105 Ca -0.15 0.61 -0.30 0.00 -0.36 0.00 0.00 55.97 55.77 1fr2 s LYS 105 Cb 0.04 -3.60 -0.14 0.00 -1.51 0.00 0.00 37.83 32.62 1fr2 s LYS 105 CO 0.63 -0.30 1.21 -2.30 -0.36 0.00 0.00 175.35 174.23 1fr2 n PRO 106 N 5.28 1.69 0.26 4.03 -0.02 -1.26 -4.31 135.00 140.67 1fr2 n PRO 106 Ca -0.01 0.60 0.09 0.00 -2.02 0.00 0.00 63.50 62.16 1fr2 n PRO 106 Cb 0.49 -2.12 0.68 0.00 -0.02 0.00 0.00 33.50 32.53 1fr2 n PRO 106 CO 0.00 0.00 0.00 0.82 1.98 0.00 0.00 175.50 178.30 1fr2 h ILE 107 N 2.54 0.93 -0.19 4.25 2.04 -1.88 0.48 117.51 125.68 1fr2 h ILE 107 Ca -0.43 -0.03 -0.04 0.00 1.00 0.00 0.00 64.86 65.35 1fr2 h ILE 107 Cb 1.31 1.02 -0.01 0.00 -0.74 0.00 0.00 36.82 38.40 1fr2 h ILE 107 CO 0.67 0.01 -0.07 0.77 0.00 0.00 0.00 178.15 179.53 1fr2 h SER 108 N 0.00 0.28 -0.44 1.72 4.64 -1.89 -1.79 113.55 116.06 1fr2 h SER 108 Ca -0.00 -0.05 0.00 0.00 -0.47 0.00 0.00 61.79 61.27 1fr2 h SER 108 Cb 0.02 -0.07 0.00 0.00 -0.31 0.00 0.00 62.40 62.04 1fr2 h SER 108 CO 0.00 0.39 0.00 0.00 -0.87 0.00 0.00 176.83 176.35 1fr2 n GLN 109 N -4.30 2.89 -0.43 4.77 6.02 -0.80 -4.87 117.38 120.66 1fr2 n GLN 109 Ca -0.00 -1.95 0.00 0.00 -0.01 0.00 0.00 57.00 55.04 1fr2 n GLN 109 Cb 0.24 -1.71 0.00 0.00 1.02 0.00 0.00 30.24 29.80 1fr2 n GLN 109 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1fr2 n GLY 110 N 0.85 0.77 3.76 1.08 0.00 -0.67 -4.99 105.19 105.99 1fr2 n GLY 110 Ca 0.18 -0.12 -0.37 0.00 0.00 0.00 0.00 46.02 45.70 1fr2 n GLY 110 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1fr2 s GLY 111 N -2.11 2.82 0.14 -0.02 0.00 0.09 -4.96 107.32 103.29 1fr2 s GLY 111 Ca 0.00 1.11 -0.30 0.00 0.00 0.00 0.00 44.72 45.53 1fr2 s GLY 111 CO 0.00 1.59 1.14 -0.54 0.00 0.00 0.00 173.10 175.30 1fr2 s GLU 112 N -2.85 4.53 0.10 2.90 0.41 -1.26 -4.28 118.70 118.25 1fr2 s GLU 112 Ca 0.68 1.76 -0.14 0.00 -0.41 0.00 0.00 54.97 56.86 1fr2 s GLU 112 Cb -0.34 -3.29 -0.10 0.00 -1.78 0.00 0.00 34.13 28.62 1fr2 s GLU 112 CO 0.40 -0.06 1.39 0.28 -0.49 0.00 0.00 175.26 176.78 1fr2 h VAL 113 N 3.98 1.30 -0.11 2.63 2.07 -1.95 -3.36 116.25 120.81 1fr2 h VAL 113 Ca -0.43 -1.61 0.00 0.00 0.82 0.00 0.00 66.70 65.48 1fr2 h VAL 113 Cb 1.21 1.68 0.00 0.00 -1.52 0.00 0.00 31.29 32.67 1fr2 h VAL 113 CO 0.75 0.51 0.00 -1.22 0.02 0.00 0.00 177.57 177.64 1fr2 n TYR 114 N -4.16 0.14 -2.70 1.57 4.02 -1.26 -4.92 117.16 109.85 1fr2 n TYR 114 Ca -0.05 -0.29 -0.43 0.00 -0.01 0.00 0.00 57.90 57.12 1fr2 n TYR 114 Cb 0.55 -0.02 -0.03 0.00 -0.02 0.00 0.00 39.34 39.82 1fr2 n TYR 114 CO 0.00 0.00 0.00 0.34 -1.01 0.00 0.00 176.86 176.19 1fr2 s ASP 115 N -0.78 6.81 0.31 7.72 -1.08 -1.26 -1.90 116.67 126.49 1fr2 s ASP 115 Ca 0.10 0.82 0.26 0.00 -0.52 0.00 0.00 52.55 53.21 1fr2 s ASP 115 Cb 0.06 -2.52 1.03 0.00 -1.46 0.00 0.00 42.92 40.04 1fr2 s ASP 115 CO 0.08 -0.91 1.76 0.24 0.52 0.00 0.00 175.17 176.86 1fr2 h MET 116 N 8.35 0.00 0.00 4.34 2.86 -0.71 0.13 114.93 129.90 1fr2 h MET 116 Ca -0.22 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.42 1fr2 h MET 116 Cb 1.07 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.73 1fr2 h MET 116 CO 1.02 0.00 0.00 -0.25 1.06 0.00 0.00 176.91 178.74 1fr2 n ASP 117 N -2.40 0.17 -1.07 1.22 8.00 -1.26 -2.32 116.55 118.89 1fr2 n ASP 117 Ca 0.02 0.53 0.10 0.00 0.71 0.00 0.00 54.79 56.15 1fr2 n ASP 117 Cb 0.26 -0.57 0.25 0.00 -0.02 0.00 0.00 41.12 41.03 1fr2 n ASP 117 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 1fr2 n ASN 118 N -1.67 3.50 -4.52 -2.24 5.15 0.46 -4.96 115.26 110.97 1fr2 n ASN 118 Ca 0.05 -1.98 -0.32 0.00 -0.60 0.00 0.00 54.58 51.73 1fr2 n ASN 118 Cb 0.26 -0.36 -0.12 0.00 -0.53 0.00 0.00 39.78 39.04 1fr2 n ASN 118 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 1fr2 s ILE 119 N -1.07 3.25 0.10 -1.44 1.01 -0.98 -0.84 121.20 121.22 1fr2 s ILE 119 Ca 0.38 -0.88 0.05 0.00 0.00 0.00 0.00 60.65 60.20 1fr2 s ILE 119 Cb 0.20 -2.37 -0.03 0.00 0.01 0.00 0.00 42.46 40.27 1fr2 s ILE 119 CO 0.27 0.43 -0.13 -0.13 0.00 0.00 0.00 174.94 175.38 1fr2 s ARG 120 N -1.25 0.90 -0.17 2.79 1.81 0.41 -3.90 118.95 119.54 1fr2 s ARG 120 Ca 0.15 -1.12 -0.15 0.00 -1.72 0.00 0.00 55.73 52.89 1fr2 s ARG 120 Cb -0.11 -0.75 -0.04 0.00 -0.45 0.00 0.00 34.95 33.60 1fr2 s ARG 120 CO 0.05 0.14 0.35 0.08 -0.68 0.00 0.00 175.30 175.25 1fr2 s VAL 121 N -1.97 5.25 0.12 3.52 1.01 0.10 -0.46 120.40 127.98 1fr2 s VAL 121 Ca 0.04 0.66 0.06 0.00 0.00 0.00 0.00 61.98 62.73 1fr2 s VAL 121 Cb -0.06 -3.69 -0.04 0.00 0.00 0.00 0.00 36.38 32.59 1fr2 s VAL 121 CO 0.02 0.33 -0.13 0.42 0.00 0.00 0.00 175.10 175.73 1fr2 s THR 122 N 0.81 1.29 0.59 3.92 -4.23 0.40 -0.89 115.64 117.53 1fr2 s THR 122 Ca 0.19 -1.75 -0.10 0.00 -1.18 0.00 0.00 61.69 58.85 1fr2 s THR 122 Cb -0.14 -1.55 -0.04 0.00 1.34 0.00 0.00 72.50 72.11 1fr2 s THR 122 CO 0.06 -0.46 0.98 0.42 -0.54 0.00 0.00 174.62 175.09 1fr2 s THR 123 N -2.27 4.74 0.19 3.99 -4.23 -0.67 -0.33 115.64 117.06 1fr2 s THR 123 Ca 0.09 0.76 -0.11 0.00 -1.18 0.00 0.00 61.69 61.25 1fr2 s THR 123 Cb -0.04 -3.87 0.11 0.00 1.34 0.00 0.00 72.50 70.04 1fr2 s THR 123 CO 0.03 -1.09 1.75 -0.65 -0.54 0.00 0.00 174.62 174.12 1fr2 h PRO 124 N -0.20 0.39 -0.40 3.99 0.11 -1.75 0.15 132.00 134.29 1fr2 h PRO 124 Ca -0.45 -0.02 0.02 0.00 0.11 0.00 0.00 66.00 65.66 1fr2 h PRO 124 Cb 1.19 -0.09 -0.03 0.00 0.11 0.00 0.00 31.00 32.19 1fr2 h PRO 124 CO 0.62 0.26 0.22 -0.22 -0.21 0.00 0.00 178.00 178.67 1fr2 h LYS 125 N 0.40 0.44 -0.07 1.05 3.64 -1.70 -1.29 116.57 119.05 1fr2 h LYS 125 Ca 0.26 -0.03 -0.16 0.00 -1.27 0.00 0.00 60.65 59.46 1fr2 h LYS 125 Cb 0.28 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 31.99 1fr2 h LYS 125 CO -0.26 0.29 -0.64 -0.09 -2.27 0.00 0.00 179.45 176.48 1fr2 h ARG 126 N 0.45 0.26 -0.16 1.90 9.65 -1.73 -2.09 114.38 122.66 1fr2 h ARG 126 Ca 0.16 -0.19 -0.02 0.00 -1.10 0.00 0.00 59.98 58.83 1fr2 h ARG 126 Cb 0.03 0.03 -0.01 0.00 -1.39 0.00 0.00 29.97 28.64 1fr2 h ARG 126 CO -0.09 0.82 0.02 1.25 2.80 0.00 0.00 179.97 184.77 1fr2 h HIS 127 N 0.19 0.29 -0.59 2.20 2.76 -0.29 0.12 115.15 119.82 1fr2 h HIS 127 Ca -0.01 -0.04 0.05 0.00 -2.20 0.00 0.00 60.37 58.17 1fr2 h HIS 127 Cb 1.17 -0.08 -0.05 0.00 1.55 0.00 0.00 27.41 30.00 1fr2 h HIS 127 CO 0.03 0.45 0.32 0.82 -1.30 0.00 0.00 177.93 178.24 1fr2 h ILE 128 N 0.04 0.97 -0.68 6.26 2.04 -1.25 -2.68 117.51 122.22 1fr2 h ILE 128 Ca 0.05 -0.21 -0.07 0.00 1.00 0.00 0.00 64.86 65.63 1fr2 h ILE 128 Cb 0.32 0.32 -0.03 0.00 -0.74 0.00 0.00 36.82 36.69 1fr2 h ILE 128 CO 0.00 0.11 0.14 0.44 0.00 0.00 0.00 178.15 178.85 1fr2 h ASP 129 N 0.60 1.03 -0.40 1.72 3.45 -1.05 -1.93 116.42 119.85 1fr2 h ASP 129 Ca 0.26 -0.23 0.01 0.00 0.43 0.00 0.00 57.03 57.50 1fr2 h ASP 129 Cb 0.15 -0.27 -0.02 0.00 -0.56 0.00 0.00 39.33 38.63 1fr2 h ASP 129 CO -0.17 1.01 0.25 0.40 -1.57 0.00 0.00 179.24 179.16 1fr2 h ILE 130 N 1.03 1.08 0.00 0.35 2.04 -0.48 -0.07 117.51 121.46 1fr2 h ILE 130 Ca 0.21 -0.18 0.00 0.00 1.00 0.00 0.00 64.86 65.90 1fr2 h ILE 130 Cb 0.39 0.52 0.00 0.00 -0.74 0.00 0.00 36.82 36.99 1fr2 h ILE 130 CO 0.01 0.09 0.00 1.41 0.00 0.00 0.00 178.15 179.66 1fr2 n HIS 131 N -4.83 0.35 -0.36 1.37 8.25 -1.04 -5.11 115.22 113.85 1fr2 n HIS 131 Ca 0.01 0.12 0.00 0.00 -0.26 0.00 0.00 57.72 57.59 1fr2 n HIS 131 Cb 0.04 -0.70 0.00 0.00 1.12 0.00 0.00 29.99 30.45 1fr2 n HIS 131 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52