#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df4 n GLN 2 N 0.00 0.00 -1.71 2.12 1.13 -1.26 0.38 117.38 118.04 3df4 n GLN 2 Ca 0.00 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 55.06 3df4 n GLN 2 Cb 0.00 -0.32 0.00 0.00 0.11 0.00 0.00 30.24 30.03 3df4 n GLN 2 CO 0.00 0.00 0.00 1.33 -1.44 0.00 0.00 177.06 176.95 3df4 n VAL 3 N -2.18 -5.42 -3.56 5.09 0.24 -1.26 -3.90 118.33 107.34 3df4 n VAL 3 Ca 0.00 2.49 -0.36 0.00 -2.04 0.00 0.00 64.34 64.43 3df4 n VAL 3 Cb 0.00 -3.43 -0.07 0.00 -1.47 0.00 0.00 33.84 28.86 3df4 n VAL 3 CO 0.00 0.00 0.00 -0.63 -2.14 0.00 0.00 176.83 174.06 3df4 s ILE 4 N -3.56 5.31 0.90 1.34 1.09 0.33 -2.88 121.20 123.73 3df4 s ILE 4 Ca 0.00 0.48 -0.11 0.00 -1.10 0.00 0.00 60.65 59.92 3df4 s ILE 4 Cb 0.00 -3.61 0.12 0.00 -1.06 0.00 0.00 42.46 37.91 3df4 s ILE 4 CO 0.00 0.37 1.02 0.18 -0.10 0.00 0.00 174.94 176.41 3df4 n LEU 5 N 3.76 2.88 0.00 2.97 4.77 0.21 -2.20 117.00 129.39 3df4 n LEU 5 Ca -0.12 0.44 0.00 0.00 -0.03 0.00 0.00 56.01 56.30 3df4 n LEU 5 Cb 0.52 -1.43 0.00 0.00 -2.33 0.00 0.00 43.42 40.17 3df4 n LEU 5 CO 0.39 -2.35 0.11 0.18 -1.33 0.00 0.00 177.39 174.39 3df4 n LEU 6 N -3.51 0.26 0.00 2.23 4.32 -0.98 -2.63 117.00 116.69 3df4 n LEU 6 Ca 0.11 -0.26 0.00 0.00 -0.02 0.00 0.00 56.01 55.85 3df4 n LEU 6 Cb 0.52 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.32 3df4 n LEU 6 CO 0.49 0.06 0.00 -0.67 -1.22 0.00 0.00 177.39 176.06 3df4 n ASP 7 N -0.02 0.62 0.00 -1.43 4.64 -1.26 -4.69 116.55 114.40 3df4 n ASP 7 Ca 0.00 0.00 0.00 0.00 -1.38 0.00 0.00 54.79 53.41 3df4 n ASP 7 Cb 0.26 0.00 0.00 0.00 -1.04 0.00 0.00 41.12 40.34 3df4 n ASP 7 CO 0.00 0.00 0.00 0.29 -0.82 0.00 0.00 177.20 176.67 3df4 n LYS 8 N 0.00 0.00 -1.69 -0.67 5.02 -1.26 -2.90 118.16 116.66 3df4 n LYS 8 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 3df4 n LYS 8 Cb 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 35.03 34.88 3df4 n LYS 8 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 3df4 n VAL 9 N 0.00-10.38 0.00 -0.18 0.31 -1.26 -3.82 118.33 103.00 3df4 n VAL 9 Ca 0.00 2.45 0.00 0.00 -0.01 0.00 0.00 64.34 66.78 3df4 n VAL 9 Cb 0.00 -4.69 0.00 0.00 -0.91 0.00 0.00 33.84 28.24 3df4 n VAL 9 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3df4 n ALA 10 N 1.36 0.00 0.22 3.52 0.00 -1.26 -3.16 120.51 121.20 3df4 n ALA 10 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3df4 n ALA 10 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3df4 n ALA 10 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 3df4 n ASN 11 N 0.00 1.04 -2.67 0.00 4.13 -1.26 -3.71 115.26 112.78 3df4 n ASN 11 Ca 0.00 -0.75 -0.04 0.00 1.68 0.00 0.00 54.58 55.46 3df4 n ASN 11 Cb 0.00 -0.19 0.06 0.00 -1.54 0.00 0.00 39.78 38.11 3df4 n ASN 11 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 3df4 n LEU 12 N 1.02 -1.46 -4.12 3.41 -0.00 -1.24 -5.17 117.00 109.44 3df4 n LEU 12 Ca 0.00 -1.61 -0.19 0.00 -0.00 0.00 0.00 56.01 54.21 3df4 n LEU 12 Cb 0.15 0.57 -0.13 0.00 -0.00 0.00 0.00 43.42 44.01 3df4 n LEU 12 CO 0.00 1.48 -0.45 -0.83 -0.00 0.00 0.00 177.39 177.58 3df4 s GLY 13 N 0.07 0.71 0.00 1.47 0.00 -1.19 -4.70 107.32 103.68 3df4 s GLY 13 Ca 0.26 -0.76 0.00 0.00 0.00 0.00 0.00 44.72 44.22 3df4 s GLY 13 CO -0.10 -0.73 0.15 1.44 0.00 0.00 0.00 173.10 173.86 3df4 n SER 14 N 1.99 0.00 -0.16 1.64 7.64 -1.25 -4.97 113.62 118.52 3df4 n SER 14 Ca -0.18 -0.81 -0.01 0.00 1.01 0.00 0.00 58.87 58.87 3df4 n SER 14 Cb 0.55 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.74 3df4 n SER 14 CO 0.00 0.00 0.00 -0.11 -3.01 0.00 0.00 175.04 171.92 3df4 n LEU 15 N 0.00 0.41 0.00 -3.43 -0.00 -1.14 -4.40 117.00 108.43 3df4 n LEU 15 Ca 0.00 0.04 0.00 0.00 -0.00 0.00 0.00 56.01 56.05 3df4 n LEU 15 Cb 0.41 -1.70 0.00 0.00 -0.00 0.00 0.00 43.42 42.13 3df4 n LEU 15 CO 0.00 -0.59 0.00 0.61 -0.00 0.00 0.00 177.39 177.41 3df4 n GLY 16 N 0.49 -1.37 3.57 -3.96 0.00 -1.08 -4.52 105.19 98.32 3df4 n GLY 16 Ca -0.01 0.71 -0.16 0.00 0.00 0.00 0.00 46.02 46.56 3df4 n GLY 16 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3df4 s ASP 17 N 0.00 -0.67 -0.29 1.61 2.15 -1.24 -4.89 116.67 113.35 3df4 s ASP 17 Ca 0.00 0.96 -0.17 0.00 0.43 0.00 0.00 52.55 53.77 3df4 s ASP 17 Cb 0.00 0.86 -0.02 0.00 -0.30 0.00 0.00 42.92 43.46 3df4 s ASP 17 CO 0.00 -0.45 0.47 -1.58 -0.17 0.00 0.00 175.17 173.44 3df4 s GLN 18 N -0.59 3.90 -0.03 4.34 0.74 -1.26 0.65 119.66 127.42 3df4 s GLN 18 Ca -0.06 0.08 0.01 0.00 0.05 0.00 0.00 55.36 55.43 3df4 s GLN 18 Cb -0.02 -3.70 0.02 0.00 1.10 0.00 0.00 33.01 30.40 3df4 s GLN 18 CO 0.06 -0.42 -0.03 0.08 -0.55 0.00 0.00 175.29 174.43 3df4 s VAL 19 N 2.26 0.34 0.14 1.34 1.01 -1.14 -5.01 120.40 119.35 3df4 s VAL 19 Ca 0.18 -0.06 -0.31 0.00 0.00 0.00 0.00 61.98 61.79 3df4 s VAL 19 Cb -0.16 -0.37 -0.11 0.00 0.00 0.00 0.00 36.38 35.74 3df4 s VAL 19 CO 0.11 0.16 1.81 0.21 0.00 0.00 0.00 175.10 177.38 3df4 s ASN 20 N 0.66 6.41 0.30 3.32 3.84 -1.26 -4.40 114.94 123.81 3df4 s ASN 20 Ca -0.07 2.78 0.03 0.00 0.21 0.00 0.00 52.86 55.81 3df4 s ASN 20 Cb -0.11 -2.57 -0.04 0.00 -0.55 0.00 0.00 41.25 37.98 3df4 s ASN 20 CO -0.01 -1.00 0.17 0.54 -2.79 0.00 0.00 177.10 174.01 3df4 s VAL 21 N 2.39 0.29 -0.03 -5.21 0.11 0.16 -4.97 120.40 113.15 3df4 s VAL 21 Ca 0.80 -2.00 -0.13 0.00 -2.93 0.00 0.00 61.98 57.71 3df4 s VAL 21 Cb -0.47 -2.51 -0.05 0.00 -1.53 0.00 0.00 36.38 31.82 3df4 s VAL 21 CO 0.35 0.00 0.36 -0.54 -3.33 0.00 0.00 175.10 171.94 3df4 s LYS 22 N -3.81 3.83 0.47 1.54 -0.14 -1.26 -4.12 119.74 116.26 3df4 s LYS 22 Ca 0.36 0.31 0.28 0.00 -1.36 0.00 0.00 55.97 55.55 3df4 s LYS 22 Cb 0.05 -3.22 1.50 0.00 -1.68 0.00 0.00 37.83 34.48 3df4 s LYS 22 CO 0.18 0.70 1.83 0.00 -0.76 0.00 0.00 175.35 177.29 3df4 h ALA 23 N 4.80 1.09 0.00 5.17 0.00 -1.92 0.68 119.26 129.08 3df4 h ALA 23 Ca -0.52 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.39 3df4 h ALA 23 Cb 1.22 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.01 3df4 h ALA 23 CO 0.61 -0.09 0.00 0.41 0.00 0.00 0.00 179.25 180.18 3df4 n GLY 24 N -1.22 -1.28 0.10 0.00 0.00 -1.26 -2.84 105.19 98.69 3df4 n GLY 24 Ca -0.02 -0.12 -0.12 0.00 0.00 0.00 0.00 46.02 45.76 3df4 n GLY 24 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 3df4 n TYR 25 N -1.35 0.00 -2.79 1.61 4.19 0.23 -4.68 117.16 114.37 3df4 n TYR 25 Ca 0.11 0.00 -0.25 0.00 3.31 0.00 0.00 57.90 61.07 3df4 n TYR 25 Cb 0.25 -0.91 0.01 0.00 0.49 0.00 0.00 39.34 39.18 3df4 n TYR 25 CO 0.00 0.00 0.00 0.00 0.91 0.00 0.00 176.86 177.77 3df4 s ALA 26 N -2.46 3.54 0.00 2.98 0.00 -1.05 0.55 121.76 125.32 3df4 s ALA 26 Ca -0.17 -0.81 0.00 0.00 0.00 0.00 0.00 51.96 50.98 3df4 s ALA 26 Cb 0.06 -2.37 0.00 0.00 0.00 0.00 0.00 23.12 20.82 3df4 s ALA 26 CO 0.69 -0.44 0.00 0.54 0.00 0.00 0.00 175.76 176.55 3df4 n ARG 27 N -2.22 -1.42 0.00 0.00 5.12 -1.26 -4.36 116.66 112.52 3df4 n ARG 27 Ca 0.01 0.27 0.00 0.00 -1.93 0.00 0.00 57.85 56.20 3df4 n ARG 27 Cb 0.57 -4.16 0.00 0.00 -1.16 0.00 0.00 32.46 27.70 3df4 n ARG 27 CO 0.00 0.00 0.00 0.09 -1.93 0.00 0.00 177.63 175.79 3df4 n ASN 28 N -0.01 0.88 0.04 0.55 5.03 -1.25 -4.83 115.26 115.67 3df4 n ASN 28 Ca 0.00 0.00 0.00 0.00 0.87 0.00 0.00 54.58 55.45 3df4 n ASN 28 Cb 0.27 0.14 0.00 0.00 -1.02 0.00 0.00 39.78 39.16 3df4 n ASN 28 CO 0.00 0.00 0.00 0.33 -1.83 0.00 0.00 177.26 175.76 3df4 n PHE 29 N -0.48 -2.59 -0.33 3.10 7.35 -0.21 -4.91 117.46 119.40 3df4 n PHE 29 Ca 0.00 0.28 0.36 0.00 -0.76 0.00 0.00 57.45 57.32 3df4 n PHE 29 Cb 0.04 1.05 0.68 0.00 0.35 0.00 0.00 39.48 41.59 3df4 n PHE 29 CO 0.00 0.00 0.00 -0.07 -0.76 0.00 0.00 176.76 175.93 3df4 h LEU 30 N 0.00 0.00 0.00 -2.13 3.38 -0.23 -3.35 115.31 112.98 3df4 h LEU 30 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 3df4 h LEU 30 Cb 0.00 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.75 3df4 h LEU 30 CO 0.00 0.00 0.00 0.52 0.09 0.00 0.00 178.44 179.05 3df4 n VAL 31 N -3.76 0.00 -0.18 1.22 0.31 -1.26 -1.33 118.33 113.33 3df4 n VAL 31 Ca 0.27 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.60 3df4 n VAL 31 Cb 1.44 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 34.37 3df4 n VAL 31 CO 0.00 0.00 0.00 -2.65 -1.32 0.00 0.00 176.83 172.86 3df4 n PRO 32 N 0.00 0.00 0.00 5.55 -0.02 -1.26 -0.35 135.00 138.93 3df4 n PRO 32 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.48 3df4 n PRO 32 Cb 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 33.50 33.30 3df4 n PRO 32 CO 0.00 0.00 0.00 0.94 1.98 0.00 0.00 175.50 178.42 3df4 n GLN 33 N 0.71 0.00 -1.56 -0.52 7.27 -1.26 -4.66 117.38 117.35 3df4 n GLN 33 Ca 0.00 0.00 -0.00 0.00 0.07 0.00 0.00 57.00 57.07 3df4 n GLN 33 Cb 0.06 0.00 0.00 0.00 2.41 0.00 0.00 30.24 32.71 3df4 n GLN 33 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 3df4 n GLY 34 N 0.00 -0.37 0.00 1.69 0.00 0.53 -5.03 105.19 102.00 3df4 n GLY 34 Ca 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 46.02 45.86 3df4 n GLY 34 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3df4 n LYS 35 N -0.98 0.00 -3.67 1.61 4.76 -1.11 -4.94 118.16 113.83 3df4 n LYS 35 Ca 0.00 -0.10 -0.01 0.00 -2.87 0.00 0.00 58.31 55.33 3df4 n LYS 35 Cb 0.45 -0.31 -0.01 0.00 -1.84 0.00 0.00 35.03 33.33 3df4 n LYS 35 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3df4 s ALA 36 N 0.00 -1.97 -0.13 7.82 0.00 -0.44 -2.32 121.76 124.72 3df4 s ALA 36 Ca 0.00 0.52 -0.05 0.00 0.00 0.00 0.00 51.96 52.43 3df4 s ALA 36 Cb 0.00 0.45 0.06 0.00 0.00 0.00 0.00 23.12 23.63 3df4 s ALA 36 CO 0.00 -1.01 0.27 0.54 0.00 0.00 0.00 175.76 175.56 3df4 s VAL 37 N -2.81 -0.31 0.59 0.00 0.11 -0.93 -4.75 120.40 112.30 3df4 s VAL 37 Ca 0.13 0.24 -0.18 0.00 -2.93 0.00 0.00 61.98 59.24 3df4 s VAL 37 Cb 0.02 -0.44 -0.08 0.00 -1.53 0.00 0.00 36.38 34.35 3df4 s VAL 37 CO -0.02 0.10 0.47 -2.65 -3.33 0.00 0.00 175.10 169.67 3df4 n PRO 38 N 5.02 0.45 -0.86 1.54 -0.02 -1.26 -0.51 135.00 139.35 3df4 n PRO 38 Ca -0.12 0.18 -0.19 0.00 -2.02 0.00 0.00 63.50 61.35 3df4 n PRO 38 Cb 0.51 -1.67 -0.08 0.00 -0.02 0.00 0.00 33.50 32.24 3df4 n PRO 38 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3df4 n ALA 39 N -1.78 5.47 0.00 3.55 0.00 -1.26 -4.63 120.51 121.85 3df4 n ALA 39 Ca 0.11 -1.98 0.00 0.00 0.00 0.00 0.00 53.44 51.57 3df4 n ALA 39 Cb 0.48 -2.71 0.00 0.00 0.00 0.00 0.00 19.45 17.22 3df4 n ALA 39 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 3df4 n THR 40 N 3.25 0.00 0.00 0.00 -2.24 -1.26 -4.73 114.28 109.29 3df4 n THR 40 Ca 0.45 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 62.23 3df4 n THR 40 Cb 0.44 -0.93 0.00 0.00 -2.10 0.00 0.00 70.33 67.74 3df4 n THR 40 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 3df4 n LYS 41 N -0.75 0.00 -0.08 -0.78 4.76 -1.26 -4.29 118.16 115.77 3df4 n LYS 41 Ca 0.00 0.00 -0.12 0.00 -2.87 0.00 0.00 58.31 55.32 3df4 n LYS 41 Cb 0.00 0.00 -0.05 0.00 -1.84 0.00 0.00 35.03 33.14 3df4 n LYS 41 CO 0.00 0.00 0.00 -0.22 -1.37 0.00 0.00 177.40 175.81 3df4 h LYS 42 N 0.00 0.48 0.00 1.97 3.64 -1.95 -3.22 116.57 117.48 3df4 h LYS 42 Ca 0.00 -0.21 -0.15 0.00 -1.27 0.00 0.00 60.65 59.02 3df4 h LYS 42 Cb 0.00 -0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 31.79 3df4 h LYS 42 CO 0.00 0.76 -0.72 -0.91 -2.27 0.00 0.00 179.45 176.32 3df4 h ASN 43 N 0.18 0.00 -0.05 4.20 -0.26 -1.90 -3.08 115.58 114.68 3df4 h ASN 43 Ca 0.05 0.00 0.01 0.00 -0.56 0.00 0.00 56.30 55.80 3df4 h ASN 43 Cb 0.63 0.00 -0.00 0.00 -1.06 0.00 0.00 38.32 37.89 3df4 h ASN 43 CO 0.04 0.72 0.05 0.16 -1.06 0.00 0.00 177.43 177.33 3df4 h ILE 44 N 0.00 0.61 0.00 2.81 3.07 -1.83 -1.49 117.51 120.68 3df4 h ILE 44 Ca -0.01 0.00 0.00 0.00 1.55 0.00 0.00 64.86 66.40 3df4 h ILE 44 Cb 1.45 0.96 0.00 0.00 -0.27 0.00 0.00 36.82 38.96 3df4 h ILE 44 CO 0.09 0.00 0.00 -0.62 -1.05 0.00 0.00 178.15 176.57 3df4 n GLU 45 N -3.99 0.00 -0.34 0.16 1.02 -1.16 -1.40 120.64 114.93 3df4 n GLU 45 Ca -0.02 0.45 0.13 0.00 -0.02 0.00 0.00 57.16 57.70 3df4 n GLU 45 Cb 0.14 -1.14 0.27 0.00 -0.02 0.00 0.00 31.44 30.69 3df4 n GLU 45 CO 0.00 0.00 0.00 0.74 1.18 0.00 0.00 177.13 179.05 3df4 h PHE 46 N 0.00 -0.07 -0.32 -0.32 0.05 -1.56 1.77 116.94 116.48 3df4 h PHE 46 Ca 0.00 0.07 -0.06 0.00 3.82 0.00 0.00 57.97 61.80 3df4 h PHE 46 Cb 0.00 0.19 -0.01 0.00 2.00 0.00 0.00 35.95 38.13 3df4 h PHE 46 CO 0.08 -0.41 -0.02 0.35 -0.18 0.00 0.00 178.31 178.12 3df4 h PHE 47 N 0.02 0.63 -0.04 -0.55 3.04 -1.39 -2.73 116.94 115.93 3df4 h PHE 47 Ca 0.58 -0.12 -0.14 0.00 3.98 0.00 0.00 57.97 62.27 3df4 h PHE 47 Cb 1.16 -0.16 -0.01 0.00 2.56 0.00 0.00 35.95 39.49 3df4 h PHE 47 CO -0.51 0.72 -0.61 1.49 -2.02 0.00 0.00 178.31 177.38 3df4 h GLU 48 N 0.37 0.14 -0.57 1.11 4.22 0.89 -2.92 114.58 117.82 3df4 h GLU 48 Ca 0.09 -0.10 -0.02 0.00 0.08 0.00 0.00 59.36 59.40 3df4 h GLU 48 Cb 0.48 0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.72 3df4 h GLU 48 CO 0.02 0.71 0.26 0.00 -2.18 0.00 0.00 179.01 177.81 3df4 h ALA 49 N 1.27 1.38 0.00 2.92 0.00 0.26 -1.58 119.26 123.50 3df4 h ALA 49 Ca -0.01 -0.13 -0.14 0.00 0.00 0.00 0.00 54.91 54.64 3df4 h ALA 49 Cb 1.10 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.64 3df4 h ALA 49 CO 0.09 0.48 -0.65 -0.09 0.00 0.00 0.00 179.25 179.08 3df4 h ARG 50 N 0.81 0.00 0.00 0.00 9.65 -1.37 -2.50 114.38 120.97 3df4 h ARG 50 Ca 0.20 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 59.08 3df4 h ARG 50 Cb 0.11 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.69 3df4 h ARG 50 CO -0.02 0.65 0.00 0.54 2.80 0.00 0.00 179.97 183.94 3df4 n ARG 51 N -3.62 0.75 0.00 0.20 1.74 -0.61 -2.84 116.66 112.29 3df4 n ARG 51 Ca -0.01 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.07 3df4 n ARG 51 Cb 0.68 -1.19 0.00 0.00 -1.02 0.00 0.00 32.46 30.92 3df4 n ARG 51 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3df4 n ALA 52 N -0.69 0.00 -0.28 7.54 0.00 -0.94 -3.92 120.51 122.22 3df4 n ALA 52 Ca 0.07 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.56 3df4 n ALA 52 Cb 0.03 0.00 0.20 0.00 0.00 0.00 0.00 19.45 19.68 3df4 n ALA 52 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 3df4 h GLU 53 N 0.00 0.59 0.00 0.00 9.09 -1.70 0.73 114.58 123.29 3df4 h GLU 53 Ca 0.00 -0.04 -0.00 0.00 0.05 0.00 0.00 59.36 59.37 3df4 h GLU 53 Cb 0.00 -0.13 -0.00 0.00 -1.65 0.00 0.00 28.75 26.97 3df4 h GLU 53 CO 0.00 0.39 -0.00 -0.07 0.05 0.00 0.00 179.01 179.38 3df4 h LEU 54 N 0.61 0.00 -4.53 3.06 3.38 -1.79 0.95 115.31 116.99 3df4 h LEU 54 Ca 0.43 0.00 -0.38 0.00 0.09 0.00 0.00 57.88 58.02 3df4 h LEU 54 Cb 0.57 0.00 -0.41 0.00 0.09 0.00 0.00 40.66 40.92 3df4 h LEU 54 CO -0.34 0.00 -0.96 -0.62 0.09 0.00 0.00 178.44 176.61 3df4 n GLU 55 N -3.27 2.60 0.00 1.13 -0.58 0.21 -4.11 120.64 116.61 3df4 n GLU 55 Ca -0.03 -3.79 0.00 0.00 -0.42 0.00 0.00 57.16 52.92 3df4 n GLU 55 Cb 0.09 -1.90 0.00 0.00 -0.57 0.00 0.00 31.44 29.06 3df4 n GLU 55 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3df4 n ALA 56 N -0.64 0.00 -0.00 0.62 0.00 0.14 -4.83 120.51 115.79 3df4 n ALA 56 Ca 0.25 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.69 3df4 n ALA 56 Cb 0.89 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.34 3df4 n ALA 56 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 3df4 n LYS 57 N -1.52 0.00 0.32 0.00 3.00 0.20 -2.81 118.16 117.35 3df4 n LYS 57 Ca 0.00 0.25 0.22 0.00 -0.00 0.00 0.00 58.31 58.77 3df4 n LYS 57 Cb 0.00 -0.75 1.10 0.00 0.00 0.00 0.00 35.03 35.39 3df4 n LYS 57 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.40 177.33 3df4 h LEU 58 N 0.00 0.00 0.00 3.14 3.38 0.33 1.49 115.31 123.65 3df4 h LEU 58 Ca 0.00 0.00 -0.20 0.00 0.09 0.00 0.00 57.88 57.77 3df4 h LEU 58 Cb 0.00 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.72 3df4 h LEU 58 CO 0.00 0.00 -1.07 0.00 0.09 0.00 0.00 178.44 177.46 3df4 h ALA 59 N 2.00 0.52 0.00 1.53 0.00 -1.71 -3.33 119.26 118.28 3df4 h ALA 59 Ca 0.00 -0.92 -0.02 0.00 0.00 0.00 0.00 54.91 53.97 3df4 h ALA 59 Cb 0.10 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.91 3df4 h ALA 59 CO 0.00 1.16 -1.94 -1.91 0.00 0.00 0.00 179.25 176.56 3df4 n GLU 60 N -3.22 0.66 0.00 0.00 4.07 0.09 -4.22 120.64 118.02 3df4 n GLU 60 Ca -0.04 -0.16 0.00 0.00 -0.06 0.00 0.00 57.16 56.90 3df4 n GLU 60 Cb 0.91 -1.55 0.00 0.00 -0.06 0.00 0.00 31.44 30.75 3df4 n GLU 60 CO 0.00 0.00 0.00 1.55 -0.06 0.00 0.00 177.13 178.62 3df4 n VAL 61 N -2.33 1.25 0.96 6.31 3.14 0.49 0.41 118.33 128.56 3df4 n VAL 61 Ca -0.05 0.50 0.06 0.00 -2.96 0.00 0.00 64.34 61.89 3df4 n VAL 61 Cb 0.61 -1.50 0.37 0.00 -1.06 0.00 0.00 33.84 32.25 3df4 n VAL 61 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3df4 n LEU 62 N -1.32 0.00 -0.32 6.55 -0.00 -1.26 -3.44 117.00 117.20 3df4 n LEU 62 Ca -0.00 0.00 0.18 0.00 -0.00 0.00 0.00 56.01 56.19 3df4 n LEU 62 Cb 0.19 0.00 0.38 0.00 -0.00 0.00 0.00 43.42 43.99 3df4 n LEU 62 CO 0.00 0.00 1.08 0.00 -0.00 0.00 0.00 177.39 178.48 3df4 h ALA 63 N 2.77 1.68 -0.63 1.47 0.00 -0.39 0.79 119.26 124.94 3df4 h ALA 63 Ca 0.00 0.17 0.08 0.00 0.00 0.00 0.00 54.91 55.16 3df4 h ALA 63 Cb 0.00 0.14 -0.04 0.00 0.00 0.00 0.00 17.79 17.89 3df4 h ALA 63 CO 0.00 -0.42 0.42 0.00 0.00 0.00 0.00 179.25 179.25 3df4 h ALA 64 N 1.77 1.87 0.02 0.00 0.00 -1.84 -2.70 119.26 118.38 3df4 h ALA 64 Ca 0.64 -0.02 -0.32 0.00 0.00 0.00 0.00 54.91 55.22 3df4 h ALA 64 Cb 1.31 -0.13 -0.05 0.00 0.00 0.00 0.00 17.79 18.92 3df4 h ALA 64 CO -0.56 0.02 -1.89 0.00 0.00 0.00 0.00 179.25 176.82 3df4 n ALA 65 N -2.49 1.41 -0.36 0.00 0.00 0.23 -3.36 120.51 115.95 3df4 n ALA 65 Ca 0.10 -0.84 0.02 0.00 0.00 0.00 0.00 53.44 52.72 3df4 n ALA 65 Cb 0.29 -0.69 0.09 0.00 0.00 0.00 0.00 19.45 19.13 3df4 n ALA 65 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 3df4 n ASN 66 N -3.07 -0.48 -0.80 0.00 3.02 0.11 0.16 115.26 114.20 3df4 n ASN 66 Ca -0.23 1.65 0.07 0.00 -0.03 0.00 0.00 54.58 56.05 3df4 n ASN 66 Cb 1.07 -0.44 0.22 0.00 -0.61 0.00 0.00 39.78 40.01 3df4 n ASN 66 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3df4 n ALA 67 N -3.57 2.66 -0.38 5.41 0.00 -1.25 -4.71 120.51 118.66 3df4 n ALA 67 Ca 0.13 -1.81 0.34 0.00 0.00 0.00 0.00 53.44 52.09 3df4 n ALA 67 Cb 0.43 -0.60 0.57 0.00 0.00 0.00 0.00 19.45 19.85 3df4 n ALA 67 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 3df4 n ARG 68 N -0.06 -0.03 0.00 0.00 0.00 0.12 -1.96 116.66 114.73 3df4 n ARG 68 Ca 0.17 1.10 0.00 0.00 -0.00 0.00 0.00 57.85 59.12 3df4 n ARG 68 Cb 0.70 -2.13 0.00 0.00 0.00 0.00 0.00 32.46 31.03 3df4 n ARG 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 3df4 n ALA 69 N -2.51 -0.05 -0.18 5.13 0.00 -1.26 -2.22 120.51 119.43 3df4 n ALA 69 Ca 0.34 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.88 3df4 n ALA 69 Cb 1.31 0.40 0.19 0.00 0.00 0.00 0.00 19.45 21.35 3df4 n ALA 69 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 3df4 n GLU 70 N -2.50 -0.04 0.05 0.00 -0.00 -0.83 0.19 120.64 117.50 3df4 n GLU 70 Ca 0.00 0.78 -0.12 0.00 -0.00 0.00 0.00 57.16 57.81 3df4 n GLU 70 Cb 0.00 -1.27 -0.06 0.00 -0.00 0.00 0.00 31.44 30.11 3df4 n GLU 70 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.13 176.91 3df4 h LYS 71 N 0.00 -0.50 0.17 3.44 1.63 -1.63 0.65 116.57 120.33 3df4 h LYS 71 Ca 0.35 0.03 -0.34 0.00 -0.85 0.00 0.00 60.65 59.84 3df4 h LYS 71 Cb 0.78 0.11 0.01 0.00 -0.60 0.00 0.00 32.23 32.53 3df4 h LYS 71 CO -0.48 -0.33 -1.72 -0.84 -3.45 0.00 0.00 179.45 172.63 3df4 h ILE 72 N -0.52 0.92 -0.39 2.00 3.07 -0.45 -3.35 117.51 118.80 3df4 h ILE 72 Ca 0.06 -2.48 0.09 0.00 1.55 0.00 0.00 64.86 64.08 3df4 h ILE 72 Cb 0.61 2.73 -0.02 0.00 -0.27 0.00 0.00 36.82 39.88 3df4 h ILE 72 CO -0.32 0.84 0.27 0.78 -1.05 0.00 0.00 178.15 178.67 3df4 h ASN 73 N 0.03 0.13 -0.55 2.16 4.21 0.21 0.51 115.58 122.27 3df4 h ASN 73 Ca -0.35 0.00 0.13 0.00 1.21 0.00 0.00 56.30 57.30 3df4 h ASN 73 Cb 2.04 -0.02 -0.03 0.00 -1.12 0.00 0.00 38.32 39.18 3df4 h ASN 73 CO 0.15 0.08 0.38 0.00 -1.29 0.00 0.00 177.43 176.75 3df4 h ALA 74 N 1.80 2.30 -1.98 -0.83 0.00 0.18 -3.36 119.26 117.38 3df4 h ALA 74 Ca 0.18 -0.01 -0.60 0.00 0.00 0.00 0.00 54.91 54.48 3df4 h ALA 74 Cb 0.54 -0.01 -0.10 0.00 0.00 0.00 0.00 17.79 18.23 3df4 h ALA 74 CO -0.02 -0.45 0.60 -0.51 0.00 0.00 0.00 179.25 178.87 3df4 s LEU 75 N -9.00 3.99 0.20 0.00 1.43 0.17 -4.93 118.68 110.53 3df4 s LEU 75 Ca -0.06 0.35 -0.18 0.00 -1.03 0.00 0.00 54.13 53.22 3df4 s LEU 75 Cb 0.20 -3.23 0.17 0.00 0.03 0.00 0.00 46.19 43.36 3df4 s LEU 75 CO 0.74 -0.96 1.60 -0.33 0.23 0.00 0.00 176.35 177.63 3df4 h GLU 76 N 8.79 -0.10 0.00 1.70 5.08 -1.83 -3.45 114.58 124.76 3df4 h GLU 76 Ca -0.24 0.01 -0.05 0.00 -1.00 0.00 0.00 59.36 58.08 3df4 h GLU 76 Cb 1.08 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.34 3df4 h GLU 76 CO 1.01 -0.07 -0.03 0.25 -1.00 0.00 0.00 179.01 179.17 3df4 n THR 77 N -5.44 0.00 -3.67 1.13 -2.24 -1.26 -4.08 114.28 98.72 3df4 n THR 77 Ca 0.06 -0.35 -0.09 0.00 -2.27 0.00 0.00 64.05 61.40 3df4 n THR 77 Cb 0.35 0.22 -0.10 0.00 -2.10 0.00 0.00 70.33 68.70 3df4 n THR 77 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 3df4 s VAL 78 N -2.52 -0.40 0.05 2.28 1.01 -0.52 -4.97 120.40 115.33 3df4 s VAL 78 Ca 0.06 0.14 -0.12 0.00 0.00 0.00 0.00 61.98 62.06 3df4 s VAL 78 Cb -0.00 -0.65 -0.06 0.00 0.00 0.00 0.00 36.38 35.67 3df4 s VAL 78 CO 0.04 0.06 0.40 0.42 0.00 0.00 0.00 175.10 176.02 3df4 s THR 79 N 2.14 5.07 0.07 3.92 -4.23 -1.26 -2.91 115.64 118.44 3df4 s THR 79 Ca -0.05 0.59 0.09 0.00 -1.18 0.00 0.00 61.69 61.14 3df4 s THR 79 Cb -0.11 -3.67 -0.03 0.00 1.34 0.00 0.00 72.50 70.04 3df4 s THR 79 CO -0.13 0.39 -0.23 -0.63 -0.54 0.00 0.00 174.62 173.48 3df4 s ILE 80 N -1.29 1.87 -0.22 2.99 1.01 -1.24 -5.02 121.20 119.30 3df4 s ILE 80 Ca 0.30 -1.42 -0.11 0.00 0.00 0.00 0.00 60.65 59.42 3df4 s ILE 80 Cb -0.15 -1.64 -0.05 0.00 0.01 0.00 0.00 42.46 40.63 3df4 s ILE 80 CO 0.16 0.15 0.17 0.00 0.00 0.00 0.00 174.94 175.42 3df4 s ALA 81 N -0.94 3.64 0.21 9.38 0.00 -1.26 -3.61 121.76 129.17 3df4 s ALA 81 Ca 0.09 -0.77 -0.19 0.00 0.00 0.00 0.00 51.96 51.09 3df4 s ALA 81 Cb -0.10 -2.28 0.03 0.00 0.00 0.00 0.00 23.12 20.77 3df4 s ALA 81 CO 0.03 -0.04 0.58 -1.12 0.00 0.00 0.00 175.76 175.21 3df4 s SER 82 N 0.74 -0.31 -0.01 0.00 0.01 -1.23 -5.01 113.70 107.89 3df4 s SER 82 Ca 0.09 -0.43 -0.09 0.00 1.31 0.00 0.00 55.95 56.83 3df4 s SER 82 Cb -0.13 0.62 -0.05 0.00 0.21 0.00 0.00 66.02 66.67 3df4 s SER 82 CO 0.02 -1.11 0.28 -0.54 0.41 0.00 0.00 173.24 172.31 3df4 s LYS 83 N -3.87 3.63 0.27 12.44 3.01 -1.26 -1.44 119.74 132.53 3df4 s LYS 83 Ca 0.09 0.03 0.04 0.00 -1.01 0.00 0.00 55.97 55.12 3df4 s LYS 83 Cb -0.02 -3.12 -0.06 0.00 -1.01 0.00 0.00 37.83 33.62 3df4 s LYS 83 CO -0.02 0.68 0.00 0.00 0.51 0.00 0.00 175.35 176.52 3df4 s ALA 84 N -1.21 2.12 0.00 5.17 0.00 -1.26 -3.00 121.76 123.58 3df4 s ALA 84 Ca 0.25 -1.89 0.00 0.00 0.00 0.00 0.00 51.96 50.31 3df4 s ALA 84 Cb -0.14 0.48 0.00 0.00 0.00 0.00 0.00 23.12 23.46 3df4 s ALA 84 CO 0.13 -0.23 0.00 0.41 0.00 0.00 0.00 175.76 176.07 3df4 n GLY 85 N -0.54 0.01 0.00 0.00 0.00 -0.19 -4.81 105.19 99.65 3df4 n GLY 85 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.98 3df4 n GLY 85 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3df4 n ASP 86 N 0.00 0.00 0.29 1.61 10.43 -1.26 -4.63 116.55 122.98 3df4 n ASP 86 Ca 0.00 0.00 0.14 0.00 2.57 0.00 0.00 54.79 57.50 3df4 n ASP 86 Cb 0.00 0.00 0.86 0.00 1.84 0.00 0.00 41.12 43.82 3df4 n ASP 86 CO 0.00 0.00 0.00 -0.33 -1.07 0.00 0.00 177.20 175.80 3df4 h GLU 87 N 0.00 0.00 0.00 -1.24 3.07 -2.04 -3.40 114.58 110.96 3df4 h GLU 87 Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 3df4 h GLU 87 Cb 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 27.91 3df4 h GLU 87 CO 0.00 0.04 0.00 0.41 -1.40 0.00 0.00 179.01 178.06 3df4 n GLY 88 N -1.10 -0.60 3.27 -3.84 0.00 -1.26 -4.84 105.19 96.82 3df4 n GLY 88 Ca -0.03 0.22 -0.44 0.00 0.00 0.00 0.00 46.02 45.77 3df4 n GLY 88 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3df4 s LYS 89 N 0.00 3.20 -0.28 1.61 3.01 -1.26 -0.28 119.74 125.74 3df4 s LYS 89 Ca 0.00 -2.28 -0.32 0.00 -1.01 0.00 0.00 55.97 52.37 3df4 s LYS 89 Cb 0.00 -4.24 -0.08 0.00 -1.01 0.00 0.00 37.83 32.50 3df4 s LYS 89 CO 0.00 -1.27 2.21 1.28 0.51 0.00 0.00 175.35 178.08 3df4 n LEU 90 N 4.20 2.68 0.00 3.17 4.32 -0.34 -1.03 117.00 130.01 3df4 n LEU 90 Ca 0.06 0.31 0.00 0.00 -0.02 0.00 0.00 56.01 56.36 3df4 n LEU 90 Cb 0.44 -1.41 0.00 0.00 -1.62 0.00 0.00 43.42 40.83 3df4 n LEU 90 CO 0.38 -0.71 0.37 0.49 -1.22 0.00 0.00 177.39 176.69 3df4 n PHE 91 N 10.75 0.00 0.00 -1.77 3.01 -1.16 -4.18 117.46 124.11 3df4 n PHE 91 Ca 0.36 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.82 3df4 n PHE 91 Cb 0.34 -0.28 0.00 0.00 -0.01 0.00 0.00 39.48 39.52 3df4 n PHE 91 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3df4 n GLY 92 N -0.98 -0.23 0.00 1.37 0.00 -1.26 -5.10 105.19 98.98 3df4 n GLY 92 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3df4 n GLY 92 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3df4 n SER 93 N 0.00 0.00 -3.87 1.61 2.88 -1.26 -4.97 113.62 108.01 3df4 n SER 93 Ca 0.00 0.00 -0.11 0.00 -1.33 0.00 0.00 58.87 57.43 3df4 n SER 93 Cb 0.00 0.00 -0.09 0.00 -0.75 0.00 0.00 64.21 63.37 3df4 n SER 93 CO 0.00 0.00 0.00 -0.51 -1.23 0.00 0.00 175.04 173.30 3df4 s ILE 94 N -2.00 0.10 -4.62 2.46 1.10 -1.21 -5.03 121.20 111.99 3df4 s ILE 94 Ca 0.00 -0.80 0.00 0.00 -0.51 0.00 0.00 60.65 59.34 3df4 s ILE 94 Cb 0.00 -0.62 0.00 0.00 0.15 0.00 0.00 42.46 41.99 3df4 s ILE 94 CO 0.00 -0.44 0.00 0.61 -2.11 0.00 0.00 174.94 173.00 3df4 n GLY 95 N 1.16 -0.62 4.94 1.50 0.00 -1.26 -4.02 105.19 106.88 3df4 n GLY 95 Ca -0.21 -1.10 0.00 0.00 0.00 0.00 0.00 46.02 44.71 3df4 n GLY 95 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 3df4 n THR 96 N 8.32 0.00 0.01 2.61 5.66 -1.26 0.19 114.28 129.82 3df4 n THR 96 Ca 0.00 0.00 -0.10 0.00 -3.05 0.00 0.00 64.05 60.90 3df4 n THR 96 Cb 0.00 0.00 -0.14 0.00 -1.55 0.00 0.00 70.33 68.64 3df4 n THR 96 CO 0.00 0.00 0.00 0.08 -3.05 0.00 0.00 175.07 172.10 3df4 h ARG 97 N 0.00 0.06 -1.00 1.09 -0.00 -1.98 -3.30 114.38 109.25 3df4 h ARG 97 Ca 0.00 -0.10 0.28 0.00 -0.00 0.00 0.00 59.98 60.16 3df4 h ARG 97 Cb 0.00 0.04 -0.05 0.00 -0.00 0.00 0.00 29.97 29.96 3df4 h ARG 97 CO 0.00 0.74 0.70 -0.44 -0.00 0.00 0.00 179.97 180.97 3df4 h ASP 98 N 0.02 0.10 0.72 0.08 3.32 0.17 0.35 116.42 121.18 3df4 h ASP 98 Ca -0.24 0.02 -0.23 0.00 0.02 0.00 0.00 57.03 56.60 3df4 h ASP 98 Cb 1.97 -0.00 -0.04 0.00 0.22 0.00 0.00 39.33 41.48 3df4 h ASP 98 CO 0.10 0.03 -1.40 0.16 -1.72 0.00 0.00 179.24 176.41 3df4 h ILE 99 N 0.09 0.90 0.66 0.35 3.07 -1.67 -3.38 117.51 117.53 3df4 h ILE 99 Ca 0.49 -2.59 -0.03 0.00 1.55 0.00 0.00 64.86 64.28 3df4 h ILE 99 Cb 1.79 2.39 0.01 0.00 -0.27 0.00 0.00 36.82 40.73 3df4 h ILE 99 CO -0.06 0.52 -0.32 0.00 -1.05 0.00 0.00 178.15 177.24 3df4 h ALA 100 N 1.16 -0.90 -0.71 0.16 0.00 -0.43 -3.26 119.26 115.27 3df4 h ALA 100 Ca -0.18 -0.19 0.13 0.00 0.00 0.00 0.00 54.91 54.67 3df4 h ALA 100 Cb 1.80 0.34 -0.13 0.00 0.00 0.00 0.00 17.79 19.81 3df4 h ALA 100 CO 0.08 -0.84 -0.22 -0.25 0.00 0.00 0.00 179.25 178.02 3df4 n ASP 101 N -5.28 -0.35 0.00 0.00 8.00 -0.57 0.59 116.55 118.93 3df4 n ASP 101 Ca -0.11 1.23 0.00 0.00 0.71 0.00 0.00 54.79 56.62 3df4 n ASP 101 Cb 0.35 -0.33 0.00 0.00 -0.02 0.00 0.00 41.12 41.12 3df4 n ASP 101 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3df4 n ALA 102 N -3.69 0.00 -0.17 2.24 0.00 -1.23 -0.41 120.51 117.25 3df4 n ALA 102 Ca 0.09 0.00 0.26 0.00 0.00 0.00 0.00 53.44 53.80 3df4 n ALA 102 Cb 0.32 0.11 0.69 0.00 0.00 0.00 0.00 19.45 20.58 3df4 n ALA 102 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 177.50 177.26 3df4 h VAL 103 N 0.00 0.59 0.13 0.00 3.04 -1.53 0.11 116.25 118.60 3df4 h VAL 103 Ca 0.00 -0.02 -0.00 0.00 -1.01 0.00 0.00 66.70 65.67 3df4 h VAL 103 Cb 0.00 0.53 -0.01 0.00 -2.01 0.00 0.00 31.29 29.80 3df4 h VAL 103 CO 0.00 0.01 -0.15 0.74 -1.01 0.00 0.00 177.57 177.16 3df4 h THR 104 N 0.05 0.00 0.00 3.17 2.02 0.79 -1.21 112.91 117.73 3df4 h THR 104 Ca 0.41 0.00 -0.04 0.00 0.77 0.00 0.00 66.41 67.55 3df4 h THR 104 Cb 1.57 0.00 -0.01 0.00 -1.74 0.00 0.00 68.15 67.97 3df4 h THR 104 CO -0.03 0.00 -0.19 0.00 0.37 0.00 0.00 175.52 175.67 3df4 h ALA 105 N -1.49 1.41 -3.00 6.16 0.00 -0.19 -3.33 119.26 118.83 3df4 h ALA 105 Ca -0.02 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.72 3df4 h ALA 105 Cb 0.25 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.01 3df4 h ALA 105 CO -0.02 0.24 0.00 0.00 0.00 0.00 0.00 179.25 179.46 3df4 n ALA 106 N -2.38 0.00 0.00 0.00 0.00 0.35 -4.93 120.51 113.55 3df4 n ALA 106 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.42 3df4 n ALA 106 Cb 0.28 0.02 0.00 0.00 0.00 0.00 0.00 19.45 19.75 3df4 n ALA 106 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3df4 n GLY 107 N -0.34 -0.02 3.55 0.00 0.00 -0.50 -5.06 105.19 102.81 3df4 n GLY 107 Ca 0.00 -0.02 -0.41 0.00 0.00 0.00 0.00 46.02 45.59 3df4 n GLY 107 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3df4 s VAL 108 N -1.39 5.09 0.00 1.61 1.01 -0.93 -4.99 120.40 120.80 3df4 s VAL 108 Ca 0.00 0.23 0.00 0.00 0.00 0.00 0.00 61.98 62.21 3df4 s VAL 108 Cb 0.00 -3.89 0.00 0.00 0.00 0.00 0.00 36.38 32.49 3df4 s VAL 108 CO 0.00 -0.15 0.32 1.21 0.00 0.00 0.00 175.10 176.48 3df4 n GLU 109 N 5.57 0.00 -2.33 2.72 4.07 -1.26 -2.97 120.64 126.44 3df4 n GLU 109 Ca -0.07 0.21 -0.17 0.00 -0.06 0.00 0.00 57.16 57.08 3df4 n GLU 109 Cb 0.49 -0.82 0.02 0.00 -0.06 0.00 0.00 31.44 31.07 3df4 n GLU 109 CO 0.00 0.00 0.00 1.55 -0.06 0.00 0.00 177.13 178.62 3df4 n VAL 110 N -0.53 -1.91 -3.15 6.31 3.14 -1.26 -3.80 118.33 117.13 3df4 n VAL 110 Ca 0.00 0.10 -0.33 0.00 -2.96 0.00 0.00 64.34 61.15 3df4 n VAL 110 Cb 0.00 -1.91 -0.06 0.00 -1.06 0.00 0.00 33.84 30.81 3df4 n VAL 110 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3df4 s ALA 111 N -0.76 3.36 0.10 1.55 0.00 -1.26 -4.74 121.76 120.01 3df4 s ALA 111 Ca 0.17 0.05 -0.35 0.00 0.00 0.00 0.00 51.96 51.83 3df4 s ALA 111 Cb -0.02 -2.76 -0.18 0.00 0.00 0.00 0.00 23.12 20.17 3df4 s ALA 111 CO 0.38 0.34 1.01 0.36 0.00 0.00 0.00 175.76 177.85 3df4 n LYS 112 N -0.11 0.48 0.00 0.00 -0.00 -1.26 -4.67 118.16 112.60 3df4 n LYS 112 Ca 0.02 0.17 0.00 0.00 -0.00 0.00 0.00 58.31 58.50 3df4 n LYS 112 Cb 0.53 -1.58 0.00 0.00 -0.00 0.00 0.00 35.03 33.97 3df4 n LYS 112 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 3df4 n SER 113 N 1.86 0.00 -1.16 -5.58 2.88 -1.26 -4.99 113.62 105.37 3df4 n SER 113 Ca 0.18 0.00 0.04 0.00 -1.33 0.00 0.00 58.87 57.76 3df4 n SER 113 Cb 0.18 0.05 0.11 0.00 -0.75 0.00 0.00 64.21 63.79 3df4 n SER 113 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 3df4 n GLU 114 N -1.29 0.88 -1.38 -1.46 1.02 -1.26 -5.08 120.64 112.07 3df4 n GLU 114 Ca 0.00 -2.70 -0.38 0.00 -0.02 0.00 0.00 57.16 54.06 3df4 n GLU 114 Cb 0.00 -0.85 0.04 0.00 -0.02 0.00 0.00 31.44 30.61 3df4 n GLU 114 CO 0.00 0.00 0.00 1.55 1.18 0.00 0.00 177.13 179.86 3df4 n VAL 115 N -0.30 1.62 -3.46 2.62 3.14 -1.26 -3.23 118.33 117.46 3df4 n VAL 115 Ca 0.13 -0.49 -0.30 0.00 -2.96 0.00 0.00 64.34 60.72 3df4 n VAL 115 Cb 0.93 -0.52 -0.07 0.00 -1.06 0.00 0.00 33.84 33.12 3df4 n VAL 115 CO 0.00 0.00 0.00 0.54 -6.46 0.00 0.00 176.83 170.91 3df4 n ARG 116 N 0.28 2.72 -4.36 1.45 5.12 -0.26 -4.84 116.66 116.76 3df4 n ARG 116 Ca 0.10 -4.61 -0.21 0.00 -1.93 0.00 0.00 57.85 51.20 3df4 n ARG 116 Cb 0.48 -2.32 -0.16 0.00 -1.16 0.00 0.00 32.46 29.30 3df4 n ARG 116 CO 0.00 0.00 0.00 -1.17 -1.93 0.00 0.00 177.63 174.53 3df4 s LEU 117 N -2.25 1.60 0.54 0.55 2.96 -1.26 -3.03 118.68 117.79 3df4 s LEU 117 Ca 0.35 -0.19 0.34 0.00 -0.22 0.00 0.00 54.13 54.41 3df4 s LEU 117 Cb 0.08 -0.58 1.51 0.00 0.50 0.00 0.00 46.19 47.70 3df4 s LEU 117 CO -0.03 0.02 1.84 -0.65 -1.32 0.00 0.00 176.35 176.21 3df4 h PRO 118 N 6.79 0.00 -2.41 0.98 0.11 -1.96 -3.44 132.00 132.07 3df4 h PRO 118 Ca -0.35 0.00 0.17 0.00 0.11 0.00 0.00 66.00 65.93 3df4 h PRO 118 Cb 1.17 0.00 -0.07 0.00 0.11 0.00 0.00 31.00 32.21 3df4 h PRO 118 CO 0.48 0.00 0.48 0.54 -0.21 0.00 0.00 178.00 179.29 3df4 s ASN 119 N -5.37 -0.15 -1.09 -2.05 2.20 -1.26 -5.03 114.94 102.19 3df4 s ASN 119 Ca -0.05 -0.48 -0.14 0.00 -0.94 0.00 0.00 52.86 51.25 3df4 s ASN 119 Cb 0.22 0.51 -0.07 0.00 -2.00 0.00 0.00 41.25 39.90 3df4 s ASN 119 CO 0.78 -0.96 2.19 0.61 -2.94 0.00 0.00 177.10 176.78 3df4 n GLY 120 N -0.50 3.37 0.00 0.45 0.00 -1.26 -4.82 105.19 102.43 3df4 n GLY 120 Ca -0.06 -1.26 0.00 0.00 0.00 0.00 0.00 46.02 44.71 3df4 n GLY 120 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3df4 n VAL 121 N 4.96 0.00 -2.41 1.61 0.31 -1.26 -4.65 118.33 116.88 3df4 n VAL 121 Ca 0.53 0.00 -0.10 0.00 -0.01 0.00 0.00 64.34 64.76 3df4 n VAL 121 Cb 0.30 0.00 -0.01 0.00 -0.91 0.00 0.00 33.84 33.22 3df4 n VAL 121 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 3df4 n LEU 122 N 0.00 -0.95 -0.55 7.52 7.99 -1.26 -4.20 117.00 125.55 3df4 n LEU 122 Ca 0.00 0.25 0.06 0.00 -0.01 0.00 0.00 56.01 56.30 3df4 n LEU 122 Cb 0.00 -1.95 0.15 0.00 -0.11 0.00 0.00 43.42 41.51 3df4 n LEU 122 CO 0.00 -0.12 0.62 -2.11 -1.51 0.00 0.00 177.39 174.27 3df4 n ARG 123 N -2.72 2.81 -3.76 3.23 1.85 -1.26 -3.31 116.66 113.50 3df4 n ARG 123 Ca -0.12 -2.16 -0.13 0.00 -1.00 0.00 0.00 57.85 54.44 3df4 n ARG 123 Cb 0.58 -1.36 -0.13 0.00 -1.05 0.00 0.00 32.46 30.50 3df4 n ARG 123 CO 0.00 0.00 0.00 -0.08 -0.01 0.00 0.00 177.63 177.54 3df4 s THR 124 N -1.52 -0.03 1.09 8.89 -1.32 -1.25 -1.19 115.64 120.31 3df4 s THR 124 Ca 0.24 0.10 -0.17 0.00 -1.21 0.00 0.00 61.69 60.66 3df4 s THR 124 Cb 0.16 -0.31 0.12 0.00 -1.51 0.00 0.00 72.50 70.96 3df4 s THR 124 CO 0.11 0.04 0.22 0.35 -2.21 0.00 0.00 174.62 173.13 3df4 n THR 125 N 3.77 0.00 0.00 5.08 -2.24 0.62 -4.71 114.28 116.81 3df4 n THR 125 Ca -0.21 -0.29 0.00 0.00 -2.27 0.00 0.00 64.05 61.28 3df4 n THR 125 Cb 0.55 -0.66 0.00 0.00 -2.10 0.00 0.00 70.33 68.11 3df4 n THR 125 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3df4 n GLY 126 N 1.78 1.32 3.47 3.38 0.00 -0.80 -4.78 105.19 109.55 3df4 n GLY 126 Ca 0.02 -1.89 -0.29 0.00 0.00 0.00 0.00 46.02 43.87 3df4 n GLY 126 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 3df4 s GLU 127 N -2.56 -1.41 0.35 1.61 1.03 -1.26 0.87 118.70 117.33 3df4 s GLU 127 Ca 0.00 0.45 -0.15 0.00 0.03 0.00 0.00 54.97 55.30 3df4 s GLU 127 Cb 0.00 -1.53 0.04 0.00 -0.80 0.00 0.00 34.13 31.84 3df4 s GLU 127 CO 0.00 -3.95 0.72 -1.01 -1.33 0.00 0.00 175.26 169.69 3df4 s HIS 128 N -2.55 0.18 -0.44 4.83 3.76 0.29 -4.69 115.29 116.67 3df4 s HIS 128 Ca 0.68 -0.75 0.07 0.00 -0.15 0.00 0.00 55.06 54.92 3df4 s HIS 128 Cb -0.19 0.67 0.25 0.00 1.11 0.00 0.00 32.58 34.42 3df4 s HIS 128 CO 0.61 -1.43 0.55 -0.85 -0.85 0.00 0.00 174.74 172.77 3df4 n GLU 129 N -0.51 1.02 -3.03 1.40 -0.00 -1.26 -1.63 120.64 116.62 3df4 n GLU 129 Ca -0.06 -3.48 -0.45 0.00 -0.00 0.00 0.00 57.16 53.17 3df4 n GLU 129 Cb 0.60 -1.42 -0.02 0.00 -0.00 0.00 0.00 31.44 30.60 3df4 n GLU 129 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.13 177.21 3df4 s VAL 130 N -1.37 4.98 1.03 3.84 1.01 -0.62 -4.75 120.40 124.52 3df4 s VAL 130 Ca 0.36 -1.87 -0.17 0.00 0.00 0.00 0.00 61.98 60.29 3df4 s VAL 130 Cb 0.16 -4.71 0.26 0.00 0.00 0.00 0.00 36.38 32.09 3df4 s VAL 130 CO -0.10 -1.39 0.82 -0.24 0.00 0.00 0.00 175.10 174.19 3df4 n SER 131 N 5.83 -2.40 -3.58 3.32 2.88 -1.17 -4.02 113.62 114.48 3df4 n SER 131 Ca 0.22 -0.94 -0.08 0.00 -1.33 0.00 0.00 58.87 56.74 3df4 n SER 131 Cb 0.48 -0.80 -0.04 0.00 -0.75 0.00 0.00 64.21 63.10 3df4 n SER 131 CO 0.00 0.00 0.00 0.12 -1.23 0.00 0.00 175.04 173.93 3df4 s PHE 132 N -2.38 -0.29 -0.00 0.66 5.36 -0.00 -1.11 117.98 120.22 3df4 s PHE 132 Ca 0.56 0.43 0.01 0.00 -0.96 0.00 0.00 56.93 56.97 3df4 s PHE 132 Cb -0.07 0.47 -0.00 0.00 -0.34 0.00 0.00 43.02 43.09 3df4 s PHE 132 CO 0.44 -0.31 -0.03 1.14 -1.46 0.00 0.00 175.22 175.00 3df4 s GLN 133 N -1.49 0.26 -0.01 10.12 -2.07 -1.20 -1.40 119.66 123.87 3df4 s GLN 133 Ca 0.02 -0.14 0.22 0.00 -1.82 0.00 0.00 55.36 53.63 3df4 s GLN 133 Cb -0.01 -0.24 -0.26 0.00 -1.09 0.00 0.00 33.01 31.41 3df4 s GLN 133 CO -0.02 0.07 0.73 1.33 -1.32 0.00 0.00 175.29 176.07 3df4 n VAL 134 N 2.93 0.01 -4.25 3.63 0.24 -0.95 -4.16 118.33 115.78 3df4 n VAL 134 Ca -0.13 -0.23 -0.15 0.00 -2.04 0.00 0.00 64.34 61.79 3df4 n VAL 134 Cb 0.59 0.53 -0.09 0.00 -1.47 0.00 0.00 33.84 33.39 3df4 n VAL 134 CO 0.00 0.00 0.00 -2.28 -2.14 0.00 0.00 176.83 172.41 3df4 s HIS 135 N -3.23 1.43 0.04 6.34 5.65 -1.18 -5.01 115.29 119.32 3df4 s HIS 135 Ca 0.01 -1.47 -0.16 0.00 0.25 0.00 0.00 55.06 53.69 3df4 s HIS 135 Cb 0.15 -0.66 -0.07 0.00 -1.18 0.00 0.00 32.58 30.82 3df4 s HIS 135 CO 0.88 -0.69 1.25 0.77 -0.65 0.00 0.00 174.74 176.30 3df4 h SER 136 N 2.40 -0.64 -0.33 9.88 0.02 -2.02 -2.91 113.55 119.95 3df4 h SER 136 Ca -0.32 0.06 0.00 0.00 -0.84 0.00 0.00 61.79 60.68 3df4 h SER 136 Cb 1.24 0.22 0.00 0.00 0.14 0.00 0.00 62.40 64.00 3df4 h SER 136 CO 0.47 -0.29 0.00 -0.62 -1.14 0.00 0.00 176.83 175.26 3df4 n GLU 137 N -3.73 1.85 -3.54 3.45 4.71 -1.26 -4.61 120.64 117.50 3df4 n GLU 137 Ca -0.05 -1.32 -0.40 0.00 -0.01 0.00 0.00 57.16 55.38 3df4 n GLU 137 Cb 0.20 -1.32 -0.05 0.00 -1.01 0.00 0.00 31.44 29.26 3df4 n GLU 137 CO 0.00 0.00 0.00 0.08 0.09 0.00 0.00 177.13 177.30 3df4 s VAL 138 N -1.56 4.76 -0.12 2.62 1.01 -1.10 -5.01 120.40 121.00 3df4 s VAL 138 Ca 0.27 -3.37 -0.00 0.00 0.00 0.00 0.00 61.98 58.87 3df4 s VAL 138 Cb 0.14 -3.95 0.03 0.00 0.00 0.00 0.00 36.38 32.60 3df4 s VAL 138 CO 0.20 -1.06 -0.07 0.72 0.00 0.00 0.00 175.10 174.89 3df4 s PHE 139 N -0.83 1.50 0.12 5.22 -0.12 -1.26 -2.24 117.98 120.37 3df4 s PHE 139 Ca 0.24 -0.78 0.11 0.00 -0.05 0.00 0.00 56.93 56.45 3df4 s PHE 139 Cb -0.11 -1.24 -0.04 0.00 -0.63 0.00 0.00 43.02 41.00 3df4 s PHE 139 CO -0.09 -0.53 -0.27 0.00 -0.05 0.00 0.00 175.22 174.28 3df4 s ALA 140 N 1.70 2.35 0.09 1.99 0.00 -0.49 -4.97 121.76 122.43 3df4 s ALA 140 Ca 0.04 -1.43 -0.21 0.00 0.00 0.00 0.00 51.96 50.36 3df4 s ALA 140 Cb -0.13 -0.39 -0.07 0.00 0.00 0.00 0.00 23.12 22.53 3df4 s ALA 140 CO -0.08 0.53 0.63 0.15 0.00 0.00 0.00 175.76 176.99 3df4 s LYS 141 N -1.93 4.31 0.11 0.00 3.01 -1.26 -0.82 119.74 123.15 3df4 s LYS 141 Ca 0.13 0.85 0.07 0.00 -1.01 0.00 0.00 55.97 56.02 3df4 s LYS 141 Cb -0.10 -3.25 -0.04 0.00 -1.01 0.00 0.00 37.83 33.43 3df4 s LYS 141 CO 0.05 0.61 -0.17 0.08 0.51 0.00 0.00 175.35 176.43 3df4 s VAL 142 N -1.06 1.47 -0.09 3.17 1.01 -1.26 -4.86 120.40 118.77 3df4 s VAL 142 Ca 0.31 -1.60 0.01 0.00 0.00 0.00 0.00 61.98 60.70 3df4 s VAL 142 Cb -0.20 -1.48 -0.02 0.00 0.00 0.00 0.00 36.38 34.68 3df4 s VAL 142 CO 0.21 -0.25 -0.11 -0.63 0.00 0.00 0.00 175.10 174.32 3df4 s ILE 143 N -1.63 3.27 -0.09 2.22 1.01 -1.26 -1.59 121.20 123.14 3df4 s ILE 143 Ca 0.07 -0.61 -0.02 0.00 0.00 0.00 0.00 60.65 60.08 3df4 s ILE 143 Cb -0.08 -2.35 0.03 0.00 0.01 0.00 0.00 42.46 40.08 3df4 s ILE 143 CO 0.04 0.56 0.02 0.68 0.00 0.00 0.00 174.94 176.24 3df4 s VAL 144 N -0.23 0.26 -0.20 2.92 -7.23 -0.65 -1.44 120.40 113.83 3df4 s VAL 144 Ca 0.02 0.09 -0.16 0.00 -1.81 0.00 0.00 61.98 60.11 3df4 s VAL 144 Cb -0.13 -0.51 -0.04 0.00 0.56 0.00 0.00 36.38 36.26 3df4 s VAL 144 CO 0.03 0.15 0.39 0.21 -0.31 0.00 0.00 175.10 175.57 3df4 s ASN 145 N 2.01 6.43 0.19 4.85 3.84 -1.15 0.10 114.94 131.22 3df4 s ASN 145 Ca 0.04 0.50 -0.27 0.00 0.21 0.00 0.00 52.86 53.34 3df4 s ASN 145 Cb -0.13 -2.23 -0.08 0.00 -0.55 0.00 0.00 41.25 38.26 3df4 s ASN 145 CO -0.05 -0.07 0.84 -0.69 -2.79 0.00 0.00 177.10 174.34 3df4 s VAL 146 N 1.29 4.27 0.08 -5.21 1.01 0.25 -3.67 120.40 118.42 3df4 s VAL 146 Ca 0.19 1.86 0.01 0.00 0.00 0.00 0.00 61.98 64.04 3df4 s VAL 146 Cb -0.15 -4.22 -0.04 0.00 0.00 0.00 0.00 36.38 31.98 3df4 s VAL 146 CO 0.08 0.50 -0.06 -0.69 0.00 0.00 0.00 175.10 174.93 3df4 s VAL 147 N -1.09 0.58 0.00 2.92 1.01 -1.24 -1.91 120.40 120.68 3df4 s VAL 147 Ca 0.38 -1.76 0.00 0.00 0.00 0.00 0.00 61.98 60.60 3df4 s VAL 147 Cb -0.24 -1.45 0.00 0.00 0.00 0.00 0.00 36.38 34.68 3df4 s VAL 147 CO 0.28 -0.81 0.00 0.00 0.00 0.00 0.00 175.10 174.58 3df4 n ALA 148 N 0.26 0.00 0.34 5.51 0.00 -1.26 -3.52 120.51 121.83 3df4 n ALA 148 Ca -0.14 0.00 0.03 0.00 0.00 0.00 0.00 53.44 53.32 3df4 n ALA 148 Cb 0.60 0.00 0.16 0.00 0.00 0.00 0.00 19.45 20.21 3df4 n ALA 148 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59