#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df4 n GLU 2 N 0.00 0.39 -1.40 0.03 -0.58 -1.26 -3.69 120.64 114.13 3df4 n GLU 2 Ca 0.00 0.13 0.00 0.00 -0.42 0.00 0.00 57.16 56.87 3df4 n GLU 2 Cb 0.00 -1.23 0.00 0.00 -0.57 0.00 0.00 31.44 29.64 3df4 n GLU 2 CO 0.00 0.00 0.00 -2.37 -0.48 0.00 0.00 177.13 174.28 3df4 n THR 3 N -3.39 -0.52 -3.83 2.62 5.66 -1.26 -3.92 114.28 109.63 3df4 n THR 3 Ca -0.32 0.05 -0.22 0.00 -3.05 0.00 0.00 64.05 60.51 3df4 n THR 3 Cb 0.78 -1.13 -0.00 0.00 -1.55 0.00 0.00 70.33 68.43 3df4 n THR 3 CO 0.00 0.00 0.00 2.30 -3.05 0.00 0.00 175.07 174.32 3df4 n ILE 4 N 1.49 0.00 -3.64 1.09 -6.64 -1.26 -3.65 119.36 106.75 3df4 n ILE 4 Ca 0.00 -1.81 -0.05 0.00 -1.77 0.00 0.00 62.75 59.13 3df4 n ILE 4 Cb 0.05 -0.10 -0.07 0.00 -1.44 0.00 0.00 39.64 38.08 3df4 n ILE 4 CO 0.00 0.00 0.00 0.00 -1.77 0.00 0.00 176.55 174.78 3df4 s ALA 5 N -2.65 -2.14 0.26 -1.28 0.00 -0.97 -4.92 121.76 110.06 3df4 s ALA 5 Ca 0.25 1.74 0.03 0.00 0.00 0.00 0.00 51.96 53.98 3df4 s ALA 5 Cb -0.02 -1.64 -0.01 0.00 0.00 0.00 0.00 23.12 21.45 3df4 s ALA 5 CO 0.16 -0.15 0.28 0.36 0.00 0.00 0.00 175.76 176.41 3df4 n LYS 6 N 1.62 0.41 -3.73 0.00 0.00 -1.26 -1.67 118.16 113.53 3df4 n LYS 6 Ca -0.10 -2.41 -0.26 0.00 -0.00 0.00 0.00 58.31 55.53 3df4 n LYS 6 Cb 0.57 2.11 -0.17 0.00 -0.00 0.00 0.00 35.03 37.54 3df4 n LYS 6 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.40 175.82 3df4 s HIS 7 N -3.17 0.82 0.38 5.58 5.65 0.66 -5.01 115.29 120.20 3df4 s HIS 7 Ca 0.28 -0.59 -0.10 0.00 0.25 0.00 0.00 55.06 54.89 3df4 s HIS 7 Cb 0.01 -0.92 -0.06 0.00 -1.18 0.00 0.00 32.58 30.42 3df4 s HIS 7 CO 0.20 -0.52 0.74 1.03 -0.65 0.00 0.00 174.74 175.54 3df4 s ARG 8 N 1.93 3.78 -1.20 2.88 0.52 -1.26 -1.61 118.95 123.98 3df4 s ARG 8 Ca 0.01 0.43 -0.16 0.00 -0.52 0.00 0.00 55.73 55.49 3df4 s ARG 8 Cb -0.16 -2.43 -0.01 0.00 0.52 0.00 0.00 34.95 32.88 3df4 s ARG 8 CO -0.07 0.01 0.72 0.72 0.02 0.00 0.00 175.30 176.70 3df4 n HIS 9 N -1.18 -1.86 -1.71 -0.53 8.25 -1.14 -4.87 115.22 112.18 3df4 n HIS 9 Ca 0.02 0.53 -0.40 0.00 -0.26 0.00 0.00 57.72 57.61 3df4 n HIS 9 Cb 0.54 -3.56 0.02 0.00 1.12 0.00 0.00 29.99 28.11 3df4 n HIS 9 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3df4 n ALA 10 N -4.23 1.40 0.31 -1.41 0.00 0.16 -4.77 120.51 111.97 3df4 n ALA 10 Ca -0.15 0.22 0.10 0.00 0.00 0.00 0.00 53.44 53.61 3df4 n ALA 10 Cb 0.61 -2.29 0.46 0.00 0.00 0.00 0.00 19.45 18.23 3df4 n ALA 10 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3df4 n ARG 11 N -0.25 0.14 -3.53 0.00 5.12 -1.26 -3.89 116.66 112.99 3df4 n ARG 11 Ca 0.07 0.47 -0.21 0.00 -1.93 0.00 0.00 57.85 56.25 3df4 n ARG 11 Cb 0.41 -1.82 -0.02 0.00 -1.16 0.00 0.00 32.46 29.87 3df4 n ARG 11 CO 0.00 0.00 0.00 0.45 -1.93 0.00 0.00 177.63 176.15 3df4 s SER 12 N -3.92 5.04 0.63 0.55 0.15 -1.26 -4.99 113.70 109.89 3df4 s SER 12 Ca 0.02 -0.80 0.00 0.00 0.70 0.00 0.00 55.95 55.87 3df4 s SER 12 Cb 0.08 -0.37 0.00 0.00 -1.71 0.00 0.00 66.02 64.02 3df4 s SER 12 CO 0.28 -0.78 0.00 -1.54 1.20 0.00 0.00 173.24 172.40 3df4 n SER 13 N -1.65 -0.46 0.00 5.45 3.41 -1.26 -3.76 113.62 115.34 3df4 n SER 13 Ca 0.04 -0.40 0.00 0.00 -0.26 0.00 0.00 58.87 58.25 3df4 n SER 13 Cb 0.62 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.57 3df4 n SER 13 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3df4 n ALA 14 N -3.00 0.00 0.00 7.33 0.00 -1.19 -4.13 120.51 119.52 3df4 n ALA 14 Ca 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 53.44 53.28 3df4 n ALA 14 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3df4 n ALA 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3df4 n GLN 15 N -2.21 0.00 0.00 0.00 10.64 -1.26 0.50 117.38 125.05 3df4 n GLN 15 Ca 0.00 0.18 -0.08 0.00 -1.83 0.00 0.00 57.00 55.27 3df4 n GLN 15 Cb 0.00 -1.53 -0.13 0.00 -0.86 0.00 0.00 30.24 27.71 3df4 n GLN 15 CO 0.00 0.00 0.00 0.87 -1.83 0.00 0.00 177.06 176.10 3df4 h LYS 16 N 0.00 0.00 0.02 2.61 1.57 -1.98 -3.32 116.57 115.48 3df4 h LYS 16 Ca 0.00 -0.00 -0.18 0.00 -1.87 0.00 0.00 60.65 58.60 3df4 h LYS 16 Cb 0.07 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.36 3df4 h LYS 16 CO 0.00 0.64 -0.96 0.28 -0.57 0.00 0.00 179.45 178.84 3df4 h VAL 17 N 0.00 1.17 0.00 0.50 2.07 -0.10 -3.28 116.25 116.61 3df4 h VAL 17 Ca -0.21 -2.27 0.00 0.00 0.82 0.00 0.00 66.70 65.05 3df4 h VAL 17 Cb 1.94 2.63 0.00 0.00 -1.52 0.00 0.00 31.29 34.35 3df4 h VAL 17 CO 0.09 0.47 0.00 -2.11 0.02 0.00 0.00 177.57 176.05 3df4 n ARG 18 N -4.37 0.23 -0.10 1.57 1.85 -0.83 -0.03 116.66 114.98 3df4 n ARG 18 Ca -0.25 0.00 -0.12 0.00 -1.00 0.00 0.00 57.85 56.49 3df4 n ARG 18 Cb 0.67 -1.02 -0.14 0.00 -1.05 0.00 0.00 32.46 30.92 3df4 n ARG 18 CO 0.00 0.00 0.00 -0.11 -0.01 0.00 0.00 177.63 177.51 3df4 n LEU 19 N -0.36 0.80 -0.12 2.89 7.94 -1.24 -4.62 117.00 122.29 3df4 n LEU 19 Ca 0.00 -0.04 -0.17 0.00 -1.11 0.00 0.00 56.01 54.69 3df4 n LEU 19 Cb 0.01 0.12 -0.11 0.00 0.53 0.00 0.00 43.42 43.97 3df4 n LEU 19 CO 0.00 0.59 -1.28 0.55 -1.11 0.00 0.00 177.39 176.15 3df4 n VAL 20 N -2.85 1.35 -0.17 1.96 3.14 0.96 -4.47 118.33 118.25 3df4 n VAL 20 Ca -0.35 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 60.53 3df4 n VAL 20 Cb 1.09 -1.37 0.00 0.00 -1.06 0.00 0.00 33.84 32.50 3df4 n VAL 20 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3df4 n ALA 21 N -3.25 2.52 0.00 1.55 0.00 0.63 -1.71 120.51 120.25 3df4 n ALA 21 Ca -0.42 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.02 3df4 n ALA 21 Cb 0.94 -1.53 0.00 0.00 0.00 0.00 0.00 19.45 18.86 3df4 n ALA 21 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 3df4 n ASP 22 N 1.71 3.04 0.19 0.00 9.92 -1.26 -4.56 116.55 125.59 3df4 n ASP 22 Ca 0.00 0.00 0.14 0.00 -0.53 0.00 0.00 54.79 54.40 3df4 n ASP 22 Cb 0.21 0.27 0.63 0.00 -0.64 0.00 0.00 41.12 41.59 3df4 n ASP 22 CO 0.00 0.00 0.00 -0.07 0.13 0.00 0.00 177.20 177.26 3df4 h LEU 23 N 0.00 0.00 0.00 0.64 3.38 -1.61 -3.33 115.31 114.38 3df4 h LEU 23 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 3df4 h LEU 23 Cb 0.62 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.37 3df4 h LEU 23 CO 0.00 0.00 0.00 -0.38 0.09 0.00 0.00 178.44 178.15 3df4 n ILE 24 N -2.52 0.00 -0.74 1.22 5.41 -1.26 -4.90 119.36 116.57 3df4 n ILE 24 Ca 0.01 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.76 3df4 n ILE 24 Cb 0.19 -0.52 0.00 0.00 -0.71 0.00 0.00 39.64 38.61 3df4 n ILE 24 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 176.55 175.41 3df4 n ARG 25 N -0.82 0.00 0.00 0.38 0.63 -1.25 -2.68 116.66 112.92 3df4 n ARG 25 Ca 0.00 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.93 3df4 n ARG 25 Cb 0.00 0.00 0.00 0.00 0.45 0.00 0.00 32.46 32.91 3df4 n ARG 25 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3df4 n GLY 26 N 0.02 2.36 0.45 5.14 0.00 0.10 -5.02 105.19 108.24 3df4 n GLY 26 Ca 0.00 -0.71 -0.00 0.00 0.00 0.00 0.00 46.02 45.30 3df4 n GLY 26 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3df4 n LYS 27 N 0.00 0.00 0.00 1.61 4.76 -1.09 -3.20 118.16 120.24 3df4 n LYS 27 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 3df4 n LYS 27 Cb 0.00 -0.15 0.00 0.00 -1.84 0.00 0.00 35.03 33.04 3df4 n LYS 27 CO 0.00 0.00 0.00 1.17 -1.37 0.00 0.00 177.40 177.20 3df4 n LYS 28 N 0.68 0.00 0.07 1.97 0.00 -1.26 -2.30 118.16 117.33 3df4 n LYS 28 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.32 3df4 n LYS 28 Cb 0.07 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.10 3df4 n LYS 28 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 3df4 n VAL 29 N 0.00 0.00 0.26 3.15 0.31 -1.26 -1.01 118.33 119.78 3df4 n VAL 29 Ca 0.00 0.00 0.16 0.00 -0.01 0.00 0.00 64.34 64.49 3df4 n VAL 29 Cb 0.00 -0.10 0.79 0.00 -0.91 0.00 0.00 33.84 33.62 3df4 n VAL 29 CO 0.00 0.00 0.00 0.28 -1.32 0.00 0.00 176.83 175.79 3df4 h SER 30 N 0.00 0.00 0.00 4.52 0.02 -1.90 0.65 113.55 116.84 3df4 h SER 30 Ca 0.00 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 60.95 3df4 h SER 30 Cb 0.00 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 62.54 3df4 h SER 30 CO 0.00 0.00 -0.08 -0.61 -1.14 0.00 0.00 176.83 175.00 3df4 h GLN 31 N 0.00 0.00 -0.05 3.45 4.15 -1.88 -3.30 115.11 117.48 3df4 h GLN 31 Ca 0.00 0.00 -0.03 0.00 0.77 0.00 0.00 58.65 59.39 3df4 h GLN 31 Cb 0.10 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 27.78 3df4 h GLN 31 CO 0.00 0.06 -0.09 0.00 -1.93 0.00 0.00 178.83 176.87 3df4 h ALA 32 N -0.94 1.76 -0.74 3.38 0.00 -1.02 -2.13 119.26 119.57 3df4 h ALA 32 Ca -0.00 -0.11 0.15 0.00 0.00 0.00 0.00 54.91 54.94 3df4 h ALA 32 Cb 0.14 -0.04 -0.10 0.00 0.00 0.00 0.00 17.79 17.79 3df4 h ALA 32 CO -0.00 0.18 0.26 -0.07 0.00 0.00 0.00 179.25 179.62 3df4 h LEU 33 N 0.07 0.19 -1.12 0.00 3.38 0.18 0.31 115.31 118.32 3df4 h LEU 33 Ca 0.01 0.12 0.03 0.00 0.09 0.00 0.00 57.88 58.14 3df4 h LEU 33 Cb 0.21 0.12 -0.05 0.00 0.09 0.00 0.00 40.66 41.03 3df4 h LEU 33 CO 0.01 0.06 0.60 0.44 0.09 0.00 0.00 178.44 179.64 3df4 h ASP 34 N 0.38 0.99 -0.06 -0.43 3.45 -1.45 -2.69 116.42 116.61 3df4 h ASP 34 Ca 0.41 -0.01 0.03 0.00 0.43 0.00 0.00 57.03 57.89 3df4 h ASP 34 Cb 0.65 -0.23 -0.06 0.00 -0.56 0.00 0.00 39.33 39.13 3df4 h ASP 34 CO -0.43 0.68 -0.51 0.40 -1.57 0.00 0.00 179.24 177.81 3df4 h ILE 35 N 1.15 0.04 -0.20 0.35 1.08 -0.41 0.19 117.51 119.71 3df4 h ILE 35 Ca 0.36 0.00 0.05 0.00 -0.39 0.00 0.00 64.86 64.89 3df4 h ILE 35 Cb 0.01 0.04 -0.06 0.00 -3.07 0.00 0.00 36.82 33.74 3df4 h ILE 35 CO -0.11 0.00 -0.19 -0.07 -0.69 0.00 0.00 178.15 177.09 3df4 h LEU 36 N -0.61 -0.61 -2.41 1.44 -0.00 -1.27 0.13 115.31 111.98 3df4 h LEU 36 Ca 0.03 0.12 0.02 0.00 -0.00 0.00 0.00 57.88 58.05 3df4 h LEU 36 Cb 0.69 0.29 -0.00 0.00 -0.00 0.00 0.00 40.66 41.64 3df4 h LEU 36 CO -0.38 -0.23 0.12 0.71 -0.00 0.00 0.00 178.44 178.65 3df4 h THR 37 N -0.21 0.38 -1.71 0.22 1.35 -1.11 -2.47 112.91 109.36 3df4 h THR 37 Ca 0.12 0.00 -0.61 0.00 -0.55 0.00 0.00 66.41 65.37 3df4 h THR 37 Cb 0.39 0.90 -0.40 0.00 -1.73 0.00 0.00 68.15 67.31 3df4 h THR 37 CO -0.33 0.00 -0.49 -1.22 -0.25 0.00 0.00 175.52 173.23 3df4 n TYR 38 N -3.63 3.47 -3.20 4.73 4.02 0.63 -4.90 117.16 118.27 3df4 n TYR 38 Ca -0.01 -3.17 0.01 0.00 -0.01 0.00 0.00 57.90 54.72 3df4 n TYR 38 Cb 0.21 -0.28 -0.02 0.00 -0.02 0.00 0.00 39.34 39.22 3df4 n TYR 38 CO 0.00 0.00 0.00 0.95 -1.01 0.00 0.00 176.86 176.80 3df4 s THR 39 N -5.29 -0.90 -0.88 -0.72 -4.23 -0.89 -4.87 115.64 97.85 3df4 s THR 39 Ca 0.48 -0.04 -0.22 0.00 -1.18 0.00 0.00 61.69 60.73 3df4 s THR 39 Cb 0.38 -0.97 0.07 0.00 1.34 0.00 0.00 72.50 73.33 3df4 s THR 39 CO -0.20 -0.05 1.24 0.20 -0.54 0.00 0.00 174.62 175.27 3df4 s ASN 40 N 2.77 6.43 -0.41 3.99 -0.87 -1.26 -4.80 114.94 120.80 3df4 s ASN 40 Ca 0.16 -1.39 0.06 0.00 -1.57 0.00 0.00 52.86 50.11 3df4 s ASN 40 Cb -0.14 -2.49 0.18 0.00 -0.02 0.00 0.00 41.25 38.79 3df4 s ASN 40 CO -0.22 -1.41 0.68 -0.54 -2.57 0.00 0.00 177.10 173.04 3df4 s LYS 41 N 4.24 0.76 0.00 -0.60 1.02 -1.26 -5.07 119.74 118.83 3df4 s LYS 41 Ca 0.36 -0.28 0.00 0.00 0.02 0.00 0.00 55.97 56.07 3df4 s LYS 41 Cb -0.06 0.08 0.00 0.00 -0.52 0.00 0.00 37.83 37.34 3df4 s LYS 41 CO -0.02 -1.09 0.00 1.17 -0.92 0.00 0.00 175.35 174.49 3df4 n LYS 42 N 4.25 0.00 -0.68 1.68 3.00 -1.26 0.95 118.16 126.10 3df4 n LYS 42 Ca 0.11 0.00 0.52 0.00 -0.00 0.00 0.00 58.31 58.94 3df4 n LYS 42 Cb 0.58 0.00 0.81 0.00 0.00 0.00 0.00 35.03 36.42 3df4 n LYS 42 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 3df4 h ALA 43 N 0.00 3.77 -0.36 3.14 0.00 -1.98 -2.11 119.26 121.72 3df4 h ALA 43 Ca 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 54.91 54.90 3df4 h ALA 43 Cb 0.00 0.16 -0.05 0.00 0.00 0.00 0.00 17.79 17.89 3df4 h ALA 43 CO 0.00 -2.34 -0.30 0.00 0.00 0.00 0.00 179.25 176.61 3df4 h ALA 44 N 1.07 -0.43 -1.12 0.00 0.00 0.27 0.21 119.26 119.26 3df4 h ALA 44 Ca 0.93 0.03 0.31 0.00 0.00 0.00 0.00 54.91 56.18 3df4 h ALA 44 Cb 3.66 1.05 -0.10 0.00 0.00 0.00 0.00 17.79 22.41 3df4 h ALA 44 CO -0.05 -0.61 0.73 -0.39 0.00 0.00 0.00 179.25 178.93 3df4 h VAL 45 N -0.11 0.41 0.00 0.00 -1.51 -1.63 0.59 116.25 114.00 3df4 h VAL 45 Ca 0.06 -0.10 0.00 0.00 -1.23 0.00 0.00 66.70 65.43 3df4 h VAL 45 Cb 0.27 0.10 0.00 0.00 -2.13 0.00 0.00 31.29 29.53 3df4 h VAL 45 CO -0.40 0.05 0.00 0.18 -1.23 0.00 0.00 177.57 176.18 3df4 n LEU 46 N -4.61 0.08 -0.21 4.19 4.77 0.66 -0.56 117.00 121.31 3df4 n LEU 46 Ca 0.28 0.83 0.01 0.00 -0.03 0.00 0.00 56.01 57.10 3df4 n LEU 46 Cb 1.04 -0.38 0.12 0.00 -2.33 0.00 0.00 43.42 41.88 3df4 n LEU 46 CO 0.25 -0.38 0.99 -0.37 -1.33 0.00 0.00 177.39 176.55 3df4 h VAL 47 N 0.00 0.74 -0.89 4.08 -1.51 -1.02 0.50 116.25 118.15 3df4 h VAL 47 Ca 0.00 -0.14 0.21 0.00 -1.23 0.00 0.00 66.70 65.54 3df4 h VAL 47 Cb 0.00 0.30 -0.12 0.00 -2.13 0.00 0.00 31.29 29.34 3df4 h VAL 47 CO 0.00 0.08 0.40 0.50 -1.23 0.00 0.00 177.57 177.32 3df4 h LYS 48 N 0.41 0.43 0.02 5.19 1.63 0.16 0.64 116.57 125.06 3df4 h LYS 48 Ca 0.33 -0.03 -0.00 0.00 -0.85 0.00 0.00 60.65 60.10 3df4 h LYS 48 Cb 0.42 -0.10 0.00 0.00 -0.60 0.00 0.00 32.23 31.96 3df4 h LYS 48 CO -0.33 0.28 -0.01 -0.22 -3.45 0.00 0.00 179.45 175.72 3df4 h LYS 49 N 0.44 -0.03 -0.77 1.90 3.64 0.16 -2.72 116.57 119.20 3df4 h LYS 49 Ca 0.54 0.00 0.22 0.00 -1.27 0.00 0.00 60.65 60.15 3df4 h LYS 49 Cb 0.99 0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 32.79 3df4 h LYS 49 CO -0.50 0.69 0.62 0.28 -2.27 0.00 0.00 179.45 178.27 3df4 h VAL 50 N -0.90 0.47 0.40 2.00 2.07 0.69 0.83 116.25 121.80 3df4 h VAL 50 Ca -0.00 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.50 3df4 h VAL 50 Cb 0.73 0.55 0.00 0.00 -1.52 0.00 0.00 31.29 31.06 3df4 h VAL 50 CO 0.01 0.00 -0.19 0.25 0.02 0.00 0.00 177.57 177.66 3df4 h LEU 51 N 0.00 -0.45 0.00 2.57 5.85 0.26 -2.25 115.31 121.29 3df4 h LEU 51 Ca 0.36 -0.01 0.00 0.00 0.84 0.00 0.00 57.88 59.07 3df4 h LEU 51 Cb 1.60 0.12 0.00 0.00 0.37 0.00 0.00 40.66 42.75 3df4 h LEU 51 CO -0.00 -0.01 0.00 -1.84 -0.34 0.00 0.00 178.44 176.24 3df4 n GLU 52 N -5.13 0.56 -0.09 1.25 0.28 -0.23 0.57 120.64 117.85 3df4 n GLU 52 Ca -0.07 0.00 0.06 0.00 -0.16 0.00 0.00 57.16 56.99 3df4 n GLU 52 Cb 0.22 -1.30 0.11 0.00 1.43 0.00 0.00 31.44 31.90 3df4 n GLU 52 CO 0.00 0.00 0.00 0.43 -0.16 0.00 0.00 177.13 177.40 3df4 n SER 53 N -0.80 2.50 0.00 -1.84 7.64 0.27 -4.12 113.62 117.28 3df4 n SER 53 Ca 0.08 -1.74 0.00 0.00 1.01 0.00 0.00 58.87 58.22 3df4 n SER 53 Cb 0.04 -0.12 0.00 0.00 -1.01 0.00 0.00 64.21 63.12 3df4 n SER 53 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3df4 n ALA 54 N 0.67 2.58 -0.24 -0.43 0.00 0.11 -4.33 120.51 118.88 3df4 n ALA 54 Ca 0.10 0.00 0.17 0.00 0.00 0.00 0.00 53.44 53.71 3df4 n ALA 54 Cb 0.38 0.41 0.48 0.00 0.00 0.00 0.00 19.45 20.72 3df4 n ALA 54 CO 0.00 0.00 0.00 0.97 0.00 0.00 0.00 177.50 178.47 3df4 h ILE 55 N 0.00 0.71 -0.09 0.00 6.09 -0.10 0.31 117.51 124.44 3df4 h ILE 55 Ca 0.00 -0.16 -0.06 0.00 -1.37 0.00 0.00 64.86 63.27 3df4 h ILE 55 Cb 0.82 0.21 0.00 0.00 0.47 0.00 0.00 36.82 38.32 3df4 h ILE 55 CO 0.00 0.08 -0.17 0.00 -3.07 0.00 0.00 178.15 175.00 3df4 h ALA 56 N 1.61 0.14 -1.15 0.18 0.00 -1.78 -2.91 119.26 115.36 3df4 h ALA 56 Ca 0.46 -0.35 0.32 0.00 0.00 0.00 0.00 54.91 55.34 3df4 h ALA 56 Cb 1.06 -0.02 -0.08 0.00 0.00 0.00 0.00 17.79 18.74 3df4 h ALA 56 CO -0.18 0.05 0.77 -0.91 0.00 0.00 0.00 179.25 178.98 3df4 h ASN 57 N -0.19 0.27 0.10 0.00 -0.26 -0.64 0.50 115.58 115.37 3df4 h ASN 57 Ca 0.00 0.06 -0.01 0.00 -0.56 0.00 0.00 56.30 55.80 3df4 h ASN 57 Cb 0.74 0.03 0.00 0.00 -1.06 0.00 0.00 38.32 38.03 3df4 h ASN 57 CO 0.04 0.02 -0.05 0.00 -1.06 0.00 0.00 177.43 176.37 3df4 h ALA 58 N 1.54 -0.14 -3.00 -0.83 0.00 -0.97 -3.33 119.26 112.53 3df4 h ALA 58 Ca 0.63 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.47 3df4 h ALA 58 Cb 1.96 0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.80 3df4 h ALA 58 CO -0.22 -0.53 0.00 0.39 0.00 0.00 0.00 179.25 178.89 3df4 n GLU 59 N -5.11 0.00 -1.56 0.00 -0.58 0.17 -2.54 120.64 111.03 3df4 n GLU 59 Ca -0.08 0.00 -0.19 0.00 -0.42 0.00 0.00 57.16 56.47 3df4 n GLU 59 Cb 0.12 -0.03 -0.06 0.00 -0.57 0.00 0.00 31.44 30.90 3df4 n GLU 59 CO 0.00 0.00 0.00 1.58 -0.48 0.00 0.00 177.13 178.23 3df4 n HIS 60 N 0.00 1.23 0.00 -0.32 -0.00 -1.11 -4.08 115.22 110.95 3df4 n HIS 60 Ca 0.00 0.02 0.00 0.00 0.46 0.00 0.00 57.72 58.20 3df4 n HIS 60 Cb 0.00 -2.62 0.00 0.00 -0.12 0.00 0.00 29.99 27.25 3df4 n HIS 60 CO 0.00 0.00 0.00 0.09 0.46 0.00 0.00 176.34 176.89 3df4 n ASN 61 N 17.98 0.00 -4.15 0.26 5.03 -1.26 -4.70 115.26 128.42 3df4 n ASN 61 Ca 0.44 0.00 -0.38 0.00 0.87 0.00 0.00 54.58 55.51 3df4 n ASN 61 Cb 0.46 0.00 -0.10 0.00 -1.02 0.00 0.00 39.78 39.12 3df4 n ASN 61 CO 0.00 0.00 0.00 1.51 -1.83 0.00 0.00 177.26 176.94 3df4 s ASP 62 N -4.00 5.45 0.00 6.41 -4.77 -1.24 -5.01 116.67 113.51 3df4 s ASP 62 Ca 0.00 -2.23 0.00 0.00 -3.30 0.00 0.00 52.55 47.02 3df4 s ASP 62 Cb 0.00 -1.91 0.00 0.00 -1.09 0.00 0.00 42.92 39.92 3df4 s ASP 62 CO 0.00 -0.55 0.00 0.61 0.70 0.00 0.00 175.17 175.93 3df4 n GLY 63 N 4.38 0.83 3.80 2.12 0.00 -1.05 -4.66 105.19 110.61 3df4 n GLY 63 Ca -0.01 -2.30 -0.04 0.00 0.00 0.00 0.00 46.02 43.68 3df4 n GLY 63 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3df4 s ALA 64 N -1.09 -1.51 0.55 4.61 0.00 -1.24 -4.12 121.76 118.96 3df4 s ALA 64 Ca 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 51.96 51.85 3df4 s ALA 64 Cb 0.00 0.69 0.00 0.00 0.00 0.00 0.00 23.12 23.81 3df4 s ALA 64 CO 0.00 -1.04 0.00 -3.47 0.00 0.00 0.00 175.76 171.25 3df4 n ASP 65 N -0.72 -6.93 -0.03 0.00 2.03 -1.26 -4.88 116.55 104.75 3df4 n ASP 65 Ca -0.05 1.33 -0.06 0.00 0.52 0.00 0.00 54.79 56.53 3df4 n ASP 65 Cb 0.60 -4.38 -0.02 0.00 -0.72 0.00 0.00 41.12 36.60 3df4 n ASP 65 CO 0.00 0.00 0.00 2.30 -1.92 0.00 0.00 177.20 177.58 3df4 n ILE 66 N -3.92 0.31 -0.25 5.18 -0.00 -1.26 -4.68 119.36 114.74 3df4 n ILE 66 Ca -0.08 -0.09 0.26 0.00 -0.00 0.00 0.00 62.75 62.84 3df4 n ILE 66 Cb 0.59 -1.41 0.62 0.00 -0.00 0.00 0.00 39.64 39.44 3df4 n ILE 66 CO 0.00 0.00 0.00 0.44 -0.00 0.00 0.00 176.55 176.99 3df4 h ASP 67 N -0.16 0.22 0.29 7.28 3.32 -2.02 0.55 116.42 125.89 3df4 h ASP 67 Ca -0.14 0.03 0.00 0.00 0.02 0.00 0.00 57.03 56.94 3df4 h ASP 67 Cb 1.14 -0.01 0.00 0.00 0.22 0.00 0.00 39.33 40.68 3df4 h ASP 67 CO -0.07 0.06 -0.01 -0.90 -1.72 0.00 0.00 179.24 176.60 3df4 n ASP 68 N -4.41 0.05 -4.96 6.45 5.75 -1.26 -4.85 116.55 113.33 3df4 n ASP 68 Ca 0.21 -0.58 -0.22 0.00 -0.01 0.00 0.00 54.79 54.19 3df4 n ASP 68 Cb 0.91 -0.14 0.02 0.00 -1.03 0.00 0.00 41.12 40.89 3df4 n ASP 68 CO 0.00 0.00 0.00 -0.76 -0.11 0.00 0.00 177.20 176.33 3df4 s LEU 69 N -2.30 3.51 -0.28 -2.12 1.02 0.19 -4.31 118.68 114.40 3df4 s LEU 69 Ca 0.38 0.19 -0.25 0.00 0.02 0.00 0.00 54.13 54.47 3df4 s LEU 69 Cb 0.21 -3.07 0.11 0.00 0.02 0.00 0.00 46.19 43.46 3df4 s LEU 69 CO 0.42 -0.86 0.93 -1.59 0.02 0.00 0.00 176.35 175.27 3df4 s LYS 70 N -4.63 0.61 -1.11 1.70 -2.85 0.14 -4.22 119.74 109.38 3df4 s LYS 70 Ca 0.52 0.73 -0.23 0.00 -1.00 0.00 0.00 55.97 55.99 3df4 s LYS 70 Cb -0.10 0.29 -0.09 0.00 -2.06 0.00 0.00 37.83 35.88 3df4 s LYS 70 CO 0.38 -0.07 1.96 0.54 0.10 0.00 0.00 175.35 178.25 3df4 s VAL 71 N 0.31 3.49 0.13 1.79 0.11 -0.18 -1.01 120.40 125.05 3df4 s VAL 71 Ca 0.02 -0.73 -0.22 0.00 -2.93 0.00 0.00 61.98 58.11 3df4 s VAL 71 Cb -0.05 -4.38 -0.01 0.00 -1.53 0.00 0.00 36.38 30.41 3df4 s VAL 71 CO -0.04 -0.91 1.66 0.74 -3.33 0.00 0.00 175.10 173.21 3df4 h THR 72 N 6.48 0.53 -4.04 5.04 2.02 -1.57 0.29 112.91 121.67 3df4 h THR 72 Ca 0.17 0.00 -0.17 0.00 0.77 0.00 0.00 66.41 67.19 3df4 h THR 72 Cb 0.96 0.53 -0.19 0.00 -1.74 0.00 0.00 68.15 67.71 3df4 h THR 72 CO 1.21 0.00 -0.70 -0.54 0.37 0.00 0.00 175.52 175.86 3df4 s LYS 73 N -6.13 0.42 -0.08 6.66 -0.14 -1.11 -4.55 119.74 114.82 3df4 s LYS 73 Ca -0.15 -0.81 -0.21 0.00 -1.36 0.00 0.00 55.97 53.45 3df4 s LYS 73 Cb 0.11 0.10 0.05 0.00 -1.68 0.00 0.00 37.83 36.40 3df4 s LYS 73 CO 0.68 -0.06 0.49 -1.50 -0.76 0.00 0.00 175.35 174.20 3df4 s ILE 74 N -2.19 0.02 -0.22 2.17 2.07 -1.26 -0.71 121.20 121.08 3df4 s ILE 74 Ca -0.08 -0.17 -0.31 0.00 -1.41 0.00 0.00 60.65 58.68 3df4 s ILE 74 Cb -0.05 -0.77 0.16 0.00 0.13 0.00 0.00 42.46 41.93 3df4 s ILE 74 CO -0.03 -0.09 1.19 0.72 -1.91 0.00 0.00 174.94 174.81 3df4 s PHE 75 N -0.77 -0.18 -0.01 3.50 -0.71 -0.81 -5.02 117.98 113.97 3df4 s PHE 75 Ca -0.08 0.27 0.07 0.00 -1.04 0.00 0.00 56.93 56.15 3df4 s PHE 75 Cb -0.03 0.48 -0.02 0.00 -1.21 0.00 0.00 43.02 42.24 3df4 s PHE 75 CO 0.05 -0.19 -0.22 0.14 -1.34 0.00 0.00 175.22 173.66 3df4 s VAL 76 N -1.35 1.75 0.16 -2.49 -7.23 -1.26 -0.90 120.40 109.08 3df4 s VAL 76 Ca 0.05 -0.98 0.11 0.00 -1.81 0.00 0.00 61.98 59.35 3df4 s VAL 76 Cb -0.01 -1.46 -0.04 0.00 0.56 0.00 0.00 36.38 35.43 3df4 s VAL 76 CO -0.04 0.47 -0.25 -1.81 -0.31 0.00 0.00 175.10 173.16 3df4 s ASP 77 N -0.59 3.43 -0.01 4.85 1.11 -1.08 -4.91 116.67 119.47 3df4 s ASP 77 Ca 0.09 -0.79 -0.34 0.00 0.18 0.00 0.00 52.55 51.69 3df4 s ASP 77 Cb -0.09 -0.27 -0.12 0.00 1.07 0.00 0.00 42.92 43.51 3df4 s ASP 77 CO -0.01 0.15 1.80 -0.62 1.18 0.00 0.00 175.17 177.67 3df4 n GLU 78 N 0.58 2.19 -3.71 8.23 1.02 -1.26 -0.74 120.64 126.96 3df4 n GLU 78 Ca -0.15 0.80 -0.23 0.00 -0.02 0.00 0.00 57.16 57.56 3df4 n GLU 78 Cb 0.54 -2.63 -0.02 0.00 -0.02 0.00 0.00 31.44 29.32 3df4 n GLU 78 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 3df4 s GLY 79 N 3.18 1.30 -0.74 0.62 0.00 -1.22 -4.75 107.32 105.72 3df4 s GLY 79 Ca 0.89 -1.07 -0.17 0.00 0.00 0.00 0.00 44.72 44.37 3df4 s GLY 79 CO 0.47 -1.05 1.94 -1.05 0.00 0.00 0.00 173.10 173.41 3df4 n PRO 80 N -1.51 0.17 -1.71 2.90 -0.02 -1.26 -3.83 135.00 129.74 3df4 n PRO 80 Ca -0.07 -0.78 -0.43 0.00 -2.02 0.00 0.00 63.50 60.21 3df4 n PRO 80 Cb 0.56 -2.66 -0.01 0.00 -0.02 0.00 0.00 33.50 31.38 3df4 n PRO 80 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 3df4 n SER 81 N 13.44 2.92 -4.76 2.55 3.41 -1.26 -4.54 113.62 125.37 3df4 n SER 81 Ca 0.38 1.20 -0.39 0.00 -0.26 0.00 0.00 58.87 59.80 3df4 n SER 81 Cb 0.41 -1.50 -0.06 0.00 -0.26 0.00 0.00 64.21 62.80 3df4 n SER 81 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 3df4 s MET 82 N -1.72 4.33 0.57 4.33 -1.94 0.12 -4.85 119.30 120.13 3df4 s MET 82 Ca 0.57 0.77 -0.07 0.00 -1.71 0.00 0.00 55.69 55.24 3df4 s MET 82 Cb -0.56 -3.34 -0.02 0.00 2.01 0.00 0.00 34.83 32.92 3df4 s MET 82 CO 0.61 0.37 0.91 0.15 -0.01 0.00 0.00 175.02 177.05 3df4 s LYS 83 N -0.20 3.27 0.15 2.03 -0.14 -1.26 0.34 119.74 123.93 3df4 s LYS 83 Ca 0.32 0.28 -0.23 0.00 -1.36 0.00 0.00 55.97 54.98 3df4 s LYS 83 Cb -0.18 -2.24 0.08 0.00 -1.68 0.00 0.00 37.83 33.81 3df4 s LYS 83 CO 0.18 -0.54 1.08 0.50 -0.76 0.00 0.00 175.35 175.81 3df4 s ARG 84 N -4.99 1.16 0.11 1.68 6.06 -1.15 -4.84 118.95 116.98 3df4 s ARG 84 Ca 0.52 -0.75 0.10 0.00 -2.50 0.00 0.00 55.73 53.10 3df4 s ARG 84 Cb -0.11 0.32 -0.04 0.00 0.06 0.00 0.00 34.95 35.19 3df4 s ARG 84 CO 0.48 -0.54 -0.25 0.42 -2.50 0.00 0.00 175.30 172.90 3df4 s ILE 85 N -2.11 2.07 -0.25 4.11 1.09 -1.26 -4.38 121.20 120.46 3df4 s ILE 85 Ca 0.24 -1.63 -0.03 0.00 -1.10 0.00 0.00 60.65 58.12 3df4 s ILE 85 Cb -0.02 -1.83 0.09 0.00 -1.06 0.00 0.00 42.46 39.63 3df4 s ILE 85 CO 0.04 0.09 0.10 -0.32 -0.10 0.00 0.00 174.94 174.76 3df4 s MET 86 N -1.87 0.34 0.08 2.79 1.75 -0.91 -4.93 119.30 116.55 3df4 s MET 86 Ca 0.11 -0.52 -0.32 0.00 -1.25 0.00 0.00 55.69 53.71 3df4 s MET 86 Cb -0.10 -1.61 -0.11 0.00 2.84 0.00 0.00 34.83 35.84 3df4 s MET 86 CO 0.05 -0.88 1.80 -2.30 -0.65 0.00 0.00 175.02 173.04 3df4 n PRO 87 N 5.15 2.54 -3.06 4.11 -0.02 -1.26 -2.31 135.00 140.15 3df4 n PRO 87 Ca -0.06 0.93 -0.15 0.00 -2.02 0.00 0.00 63.50 62.20 3df4 n PRO 87 Cb 0.44 -2.79 -0.02 0.00 -0.02 0.00 0.00 33.50 31.12 3df4 n PRO 87 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 3df4 n ARG 88 N 5.47 1.27 -2.08 -0.52 3.00 0.39 -4.98 116.66 119.22 3df4 n ARG 88 Ca 0.19 -1.79 -0.34 0.00 -0.01 0.00 0.00 57.85 55.90 3df4 n ARG 88 Cb 0.34 0.37 0.02 0.00 0.00 0.00 0.00 32.46 33.18 3df4 n ARG 88 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 3df4 s ALA 89 N -2.42 2.64 -1.47 7.54 0.00 -1.26 -3.41 121.76 123.37 3df4 s ALA 89 Ca 0.06 0.65 -0.11 0.00 0.00 0.00 0.00 51.96 52.56 3df4 s ALA 89 Cb -0.00 -3.32 0.06 0.00 0.00 0.00 0.00 23.12 19.85 3df4 s ALA 89 CO 0.04 -0.91 0.87 1.63 0.00 0.00 0.00 175.76 177.39 3df4 n LYS 90 N -1.76 -5.48 -3.37 0.00 5.02 -1.26 -2.80 118.16 108.50 3df4 n LYS 90 Ca 0.11 0.67 -0.19 0.00 -2.02 0.00 0.00 58.31 56.88 3df4 n LYS 90 Cb 0.52 -5.56 0.06 0.00 -0.02 0.00 0.00 35.03 30.03 3df4 n LYS 90 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3df4 n GLY 91 N -1.63 -1.03 3.33 0.72 0.00 -1.23 -5.02 105.19 100.33 3df4 n GLY 91 Ca 0.00 0.50 -0.30 0.00 0.00 0.00 0.00 46.02 46.22 3df4 n GLY 91 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3df4 s ARG 92 N -4.87 1.87 0.22 1.61 0.52 -1.12 -4.96 118.95 112.22 3df4 s ARG 92 Ca 0.40 -1.05 0.06 0.00 -0.52 0.00 0.00 55.73 54.62 3df4 s ARG 92 Cb -0.07 -1.98 -0.03 0.00 0.52 0.00 0.00 34.95 33.38 3df4 s ARG 92 CO 0.77 0.52 0.23 0.00 0.02 0.00 0.00 175.30 176.84 3df4 s ALA 93 N -0.75 3.70 -0.04 2.13 0.00 -1.26 0.15 121.76 125.70 3df4 s ALA 93 Ca 0.11 -1.30 -0.01 0.00 0.00 0.00 0.00 51.96 50.76 3df4 s ALA 93 Cb -0.10 -1.46 0.03 0.00 0.00 0.00 0.00 23.12 21.59 3df4 s ALA 93 CO 0.01 0.32 0.08 -0.51 0.00 0.00 0.00 175.76 175.66 3df4 s ASP 94 N -3.68 -0.01 0.21 0.00 1.01 -0.98 -4.90 116.67 108.33 3df4 s ASP 94 Ca 0.33 0.15 -0.20 0.00 0.71 0.00 0.00 52.55 53.54 3df4 s ASP 94 Cb -0.09 0.05 0.18 0.00 1.01 0.00 0.00 42.92 44.07 3df4 s ASP 94 CO 0.26 -0.13 1.53 -1.14 0.21 0.00 0.00 175.17 175.90 3df4 n ARG 95 N 4.10 -0.27 -3.03 8.23 3.00 -1.26 -2.15 116.66 125.27 3df4 n ARG 95 Ca -0.26 1.51 -0.01 0.00 -0.00 0.00 0.00 57.85 59.10 3df4 n ARG 95 Cb 0.51 -2.24 -0.01 0.00 0.00 0.00 0.00 32.46 30.73 3df4 n ARG 95 CO 0.00 0.00 0.00 1.51 0.00 0.00 0.00 177.63 179.14 3df4 n ILE 96 N -5.41 -3.36 -3.76 5.15 3.06 -1.26 -3.33 119.36 110.44 3df4 n ILE 96 Ca 0.09 0.58 -0.36 0.00 -2.50 0.00 0.00 62.75 60.56 3df4 n ILE 96 Cb 0.37 -3.38 -0.11 0.00 0.54 0.00 0.00 39.64 37.06 3df4 n ILE 96 CO 0.00 0.00 0.00 -0.76 -2.50 0.00 0.00 176.55 173.29 3df4 s LEU 97 N -0.43 3.86 -1.04 9.51 1.02 -1.26 -2.91 118.68 127.43 3df4 s LEU 97 Ca -0.04 0.00 -0.10 0.00 0.02 0.00 0.00 54.13 54.01 3df4 s LEU 97 Cb 0.00 -2.03 0.26 0.00 0.02 0.00 0.00 46.19 44.45 3df4 s LEU 97 CO 0.14 0.05 1.02 -0.54 0.02 0.00 0.00 176.35 177.04 3df4 s LYS 98 N 1.16 4.03 0.78 1.70 1.02 0.15 -4.90 119.74 123.69 3df4 s LYS 98 Ca 0.06 -3.04 -0.11 0.00 0.02 0.00 0.00 55.97 52.90 3df4 s LYS 98 Cb -0.14 -4.51 0.06 0.00 -0.52 0.00 0.00 37.83 32.72 3df4 s LYS 98 CO 0.05 -1.25 1.08 -0.98 -0.92 0.00 0.00 175.35 173.33 3df4 s ARG 99 N -0.92 2.18 0.00 1.68 1.70 -1.26 0.12 118.95 122.45 3df4 s ARG 99 Ca 0.27 0.95 0.00 0.00 -0.47 0.00 0.00 55.73 56.48 3df4 s ARG 99 Cb -0.10 -1.90 0.00 0.00 -0.57 0.00 0.00 34.95 32.38 3df4 s ARG 99 CO -0.08 -1.63 0.00 0.25 -1.08 0.00 0.00 175.30 172.75 3df4 n THR 100 N -3.49 0.00 -3.64 4.99 -2.24 -1.25 -4.18 114.28 104.48 3df4 n THR 100 Ca 0.08 0.00 -0.03 0.00 -2.27 0.00 0.00 64.05 61.83 3df4 n THR 100 Cb 0.54 0.00 -0.05 0.00 -2.10 0.00 0.00 70.33 68.72 3df4 n THR 100 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 3df4 s SER 101 N 1.00 -0.06 -0.74 3.42 1.04 -1.25 -3.16 113.70 113.95 3df4 s SER 101 Ca 0.00 0.07 -0.07 0.00 0.48 0.00 0.00 55.95 56.43 3df4 s SER 101 Cb 0.00 0.06 0.19 0.00 0.10 0.00 0.00 66.02 66.37 3df4 s SER 101 CO 0.00 -0.04 0.62 -1.00 0.98 0.00 0.00 173.24 173.79 3df4 s HIS 102 N -0.82 3.60 -0.13 5.02 3.76 0.08 0.39 115.29 127.18 3df4 s HIS 102 Ca 0.08 -2.45 -0.29 0.00 -0.15 0.00 0.00 55.06 52.25 3df4 s HIS 102 Cb -0.02 -3.47 -0.03 0.00 1.11 0.00 0.00 32.58 30.18 3df4 s HIS 102 CO -0.09 -0.90 1.40 0.42 -0.85 0.00 0.00 174.74 174.73 3df4 s ILE 103 N -0.11 4.03 -0.11 0.60 1.01 -0.63 -2.63 121.20 123.36 3df4 s ILE 103 Ca 0.19 1.25 0.03 0.00 0.00 0.00 0.00 60.65 62.11 3df4 s ILE 103 Cb -0.15 -3.81 0.00 0.00 0.01 0.00 0.00 42.46 38.51 3df4 s ILE 103 CO -0.06 -0.12 -0.23 -0.89 0.00 0.00 0.00 174.94 173.64 3df4 s THR 104 N 3.73 2.15 -0.04 2.92 2.01 -0.08 -0.24 115.64 126.09 3df4 s THR 104 Ca 0.61 -0.98 0.07 0.00 0.31 0.00 0.00 61.69 61.71 3df4 s THR 104 Cb -0.26 -1.83 -0.02 0.00 0.01 0.00 0.00 72.50 70.40 3df4 s THR 104 CO 0.20 0.55 -0.25 -0.69 -0.69 0.00 0.00 174.62 173.74 3df4 s VAL 105 N 0.45 2.08 -0.31 3.82 1.01 -0.67 -1.93 120.40 124.84 3df4 s VAL 105 Ca -0.16 -1.08 0.01 0.00 0.00 0.00 0.00 61.98 60.74 3df4 s VAL 105 Cb -0.17 -1.73 0.10 0.00 0.00 0.00 0.00 36.38 34.58 3df4 s VAL 105 CO 0.06 0.58 0.07 -0.69 0.00 0.00 0.00 175.10 175.12 3df4 s VAL 106 N -0.44 1.30 -0.23 2.92 1.01 0.11 -2.28 120.40 122.79 3df4 s VAL 106 Ca 0.05 -1.63 -0.13 0.00 0.00 0.00 0.00 61.98 60.27 3df4 s VAL 106 Cb -0.11 -1.94 -0.04 0.00 0.00 0.00 0.00 36.38 34.28 3df4 s VAL 106 CO 0.01 -0.60 0.27 0.54 0.00 0.00 0.00 175.10 175.32 3df4 s VAL 107 N 1.41 5.28 0.16 2.92 0.11 -1.24 -1.58 120.40 127.46 3df4 s VAL 107 Ca 0.09 0.41 0.00 0.00 -2.93 0.00 0.00 61.98 59.55 3df4 s VAL 107 Cb -0.18 -3.60 -0.04 0.00 -1.53 0.00 0.00 36.38 31.02 3df4 s VAL 107 CO -0.19 0.28 0.03 -0.55 -3.33 0.00 0.00 175.10 171.35 3df4 s SER 108 N 1.17 0.78 0.00 3.54 0.15 -0.18 -4.24 113.70 114.93 3df4 s SER 108 Ca 0.12 -1.20 0.00 0.00 0.70 0.00 0.00 55.95 55.57 3df4 s SER 108 Cb -0.14 0.21 0.00 0.00 -1.71 0.00 0.00 66.02 64.37 3df4 s SER 108 CO 0.07 -0.65 0.34 0.47 1.20 0.00 0.00 173.24 174.66 3df4 n ASP 109 N -0.18 0.00 0.00 5.45 9.92 -1.24 0.25 116.55 130.75 3df4 n ASP 109 Ca -0.06 0.34 0.00 0.00 -0.53 0.00 0.00 54.79 54.54 3df4 n ASP 109 Cb 0.64 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 41.12 3df4 n ASP 109 CO 0.00 0.00 0.00 -1.14 0.13 0.00 0.00 177.20 176.19