#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df4 h LYS 3 N 0.00 0.24 0.00 -0.67 1.79 -2.04 -1.35 116.57 114.54 3df4 h LYS 3 Ca 0.00 -0.01 -0.02 0.00 -2.18 0.00 0.00 60.65 58.44 3df4 h LYS 3 Cb 0.00 -0.05 -0.00 0.00 -1.58 0.00 0.00 32.23 30.59 3df4 h LYS 3 CO 0.00 0.16 -0.12 -0.22 -1.08 0.00 0.00 179.45 178.19 3df4 h LYS 4 N 0.25 0.00 -0.12 3.15 3.64 -2.05 -2.87 116.57 118.57 3df4 h LYS 4 Ca 0.57 0.00 0.04 0.00 -1.27 0.00 0.00 60.65 59.99 3df4 h LYS 4 Cb 1.73 0.00 -0.06 0.00 -0.41 0.00 0.00 32.23 33.48 3df4 h LYS 4 CO -0.19 0.46 -0.41 0.77 -2.27 0.00 0.00 179.45 177.81 3df4 h SER 5 N -1.00 -1.30 -0.66 4.20 0.02 -1.90 -1.72 113.55 111.18 3df4 h SER 5 Ca -0.02 0.17 0.03 0.00 -0.84 0.00 0.00 61.79 61.13 3df4 h SER 5 Cb 0.52 0.53 -0.04 0.00 0.14 0.00 0.00 62.40 63.54 3df4 h SER 5 CO -0.01 -0.43 0.41 0.00 -1.14 0.00 0.00 176.83 175.66 3df4 h ALA 6 N 0.12 0.87 -1.33 3.77 0.00 -1.45 -1.90 119.26 119.33 3df4 h ALA 6 Ca 0.07 -0.02 0.39 0.00 0.00 0.00 0.00 54.91 55.35 3df4 h ALA 6 Cb 0.63 -0.21 -0.08 0.00 0.00 0.00 0.00 17.79 18.13 3df4 h ALA 6 CO -0.39 0.17 0.92 -0.09 0.00 0.00 0.00 179.25 179.86 3df4 h ARG 7 N 0.81 0.10 0.00 0.00 2.43 -1.08 -2.83 114.38 113.80 3df4 h ARG 7 Ca 0.27 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.43 3df4 h ARG 7 Cb 0.03 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 29.55 3df4 h ARG 7 CO -0.11 0.06 0.00 -0.89 -1.51 0.00 0.00 179.97 177.52 3df4 n ILE 8 N -4.34 0.00 -0.59 1.20 5.41 -0.72 -3.89 119.36 116.44 3df4 n ILE 8 Ca 0.31 0.46 0.45 0.00 1.00 0.00 0.00 62.75 64.97 3df4 n ILE 8 Cb 1.35 -0.93 0.68 0.00 -0.71 0.00 0.00 39.64 40.04 3df4 n ILE 8 CO 0.00 0.00 0.00 -2.11 0.00 0.00 0.00 176.55 174.44 3df4 n ARG 9 N -0.67 0.00 -0.14 0.38 -4.01 -1.14 -1.70 116.66 109.38 3df4 n ARG 9 Ca 0.00 0.90 -0.11 0.00 -1.04 0.00 0.00 57.85 57.60 3df4 n ARG 9 Cb 0.00 -2.09 -0.06 0.00 -3.04 0.00 0.00 32.46 27.27 3df4 n ARG 9 CO 0.00 0.00 0.00 0.00 -3.04 0.00 0.00 177.63 174.59 3df4 h ARG 10 N 0.00 -0.32 -0.44 2.89 3.08 -1.64 -2.19 114.38 115.76 3df4 h ARG 10 Ca 0.78 0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.86 3df4 h ARG 10 Cb 3.16 0.07 0.00 0.00 0.08 0.00 0.00 29.97 33.28 3df4 h ARG 10 CO -0.01 -0.21 0.00 0.00 -1.07 0.00 0.00 179.97 178.68 3df4 n ALA 11 N -3.09 2.36 0.33 0.04 0.00 -0.69 -4.31 120.51 115.15 3df4 n ALA 11 Ca -0.01 -1.08 0.22 0.00 0.00 0.00 0.00 53.44 52.57 3df4 n ALA 11 Cb 0.35 -0.74 1.17 0.00 0.00 0.00 0.00 19.45 20.23 3df4 n ALA 11 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 3df4 h THR 12 N 3.68 0.00 0.00 0.00 2.02 -1.10 -1.15 112.91 116.35 3df4 h THR 12 Ca 0.00 -0.02 0.00 0.00 0.77 0.00 0.00 66.41 67.16 3df4 h THR 12 Cb 0.88 0.99 0.00 0.00 -1.74 0.00 0.00 68.15 68.29 3df4 h THR 12 CO 0.00 0.00 0.00 -1.14 0.37 0.00 0.00 175.52 174.75 3df4 n ARG 13 N -3.04 0.00 0.02 6.66 3.00 -1.25 -3.58 116.66 118.47 3df4 n ARG 13 Ca -0.03 0.38 0.21 0.00 -0.00 0.00 0.00 57.85 58.41 3df4 n ARG 13 Cb 0.08 -1.17 0.72 0.00 0.00 0.00 0.00 32.46 32.09 3df4 n ARG 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 3df4 h ALA 14 N -2.00 2.40 -0.44 5.13 0.00 -1.82 0.27 119.26 122.79 3df4 h ALA 14 Ca 0.00 -0.02 0.10 0.00 0.00 0.00 0.00 54.91 54.99 3df4 h ALA 14 Cb 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 3df4 h ALA 14 CO 0.00 -0.67 0.31 0.00 0.00 0.00 0.00 179.25 178.89 3df4 h ARG 15 N 0.00 0.15 0.02 0.00 3.08 -1.28 -0.33 114.38 116.03 3df4 h ARG 15 Ca 0.24 -0.01 -0.16 0.00 0.07 0.00 0.00 59.98 60.12 3df4 h ARG 15 Cb 1.06 -0.03 0.01 0.00 0.08 0.00 0.00 29.97 31.09 3df4 h ARG 15 CO -0.00 0.10 -0.65 -0.09 -1.07 0.00 0.00 179.97 178.26 3df4 h ARG 16 N 0.16 0.39 0.00 0.04 9.65 -0.99 -1.44 114.38 122.19 3df4 h ARG 16 Ca 0.21 -0.46 0.00 0.00 -1.10 0.00 0.00 59.98 58.63 3df4 h ARG 16 Cb 0.62 0.14 0.00 0.00 -1.39 0.00 0.00 29.97 29.34 3df4 h ARG 16 CO -0.03 1.13 0.03 1.17 2.80 0.00 0.00 179.97 185.07 3df4 n LYS 17 N -4.20 0.07 -0.06 0.20 0.00 -0.30 0.16 118.16 114.04 3df4 n LYS 17 Ca -0.11 0.56 -0.15 0.00 0.00 0.00 0.00 58.31 58.61 3df4 n LYS 17 Cb 0.70 -1.77 -0.14 0.00 0.00 0.00 0.00 35.03 33.83 3df4 n LYS 17 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 3df4 n LEU 18 N -1.89 1.84 -0.01 3.14 4.32 -0.29 -3.19 117.00 120.93 3df4 n LEU 18 Ca -0.01 0.13 -0.11 0.00 -0.02 0.00 0.00 56.01 56.00 3df4 n LEU 18 Cb 0.05 -0.47 -0.09 0.00 -1.62 0.00 0.00 43.42 41.29 3df4 n LEU 18 CO 0.05 0.71 0.36 -0.61 -1.22 0.00 0.00 177.39 176.68 3df4 h GLN 19 N 0.02 -0.09 -0.62 3.23 4.15 0.86 -2.28 115.11 120.39 3df4 h GLN 19 Ca -0.46 0.01 0.11 0.00 0.77 0.00 0.00 58.65 59.08 3df4 h GLN 19 Cb 2.04 0.02 -0.04 0.00 0.21 0.00 0.00 27.48 29.71 3df4 h GLN 19 CO 0.03 0.48 0.42 1.49 -1.93 0.00 0.00 178.83 179.32 3df4 h GLU 20 N -0.89 0.36 0.00 1.69 4.22 0.13 0.39 114.58 120.49 3df4 h GLU 20 Ca -0.01 -0.02 0.00 0.00 0.08 0.00 0.00 59.36 59.41 3df4 h GLU 20 Cb 0.61 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.77 3df4 h GLU 20 CO 0.02 0.24 -0.11 -0.11 -2.18 0.00 0.00 179.01 176.86 3df4 n LEU 21 N -4.46 0.48 -3.75 1.64 7.94 -1.19 -4.95 117.00 112.70 3df4 n LEU 21 Ca 0.11 0.46 -0.27 0.00 -1.11 0.00 0.00 56.01 55.20 3df4 n LEU 21 Cb 0.42 -0.36 0.02 0.00 0.53 0.00 0.00 43.42 44.03 3df4 n LEU 21 CO 0.34 -0.08 -0.12 0.61 -1.11 0.00 0.00 177.39 177.04 3df4 n GLY 22 N 1.40 -0.60 3.20 -3.96 0.00 0.14 -4.98 105.19 100.38 3df4 n GLY 22 Ca 0.06 0.29 -0.32 0.00 0.00 0.00 0.00 46.02 46.05 3df4 n GLY 22 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3df4 s ALA 23 N -3.66 2.11 -0.20 4.61 0.00 -1.06 -4.87 121.76 118.70 3df4 s ALA 23 Ca 0.22 -0.95 -0.33 0.00 0.00 0.00 0.00 51.96 50.90 3df4 s ALA 23 Cb -0.08 -0.82 -0.10 0.00 0.00 0.00 0.00 23.12 22.12 3df4 s ALA 23 CO 0.85 0.23 2.05 0.25 0.00 0.00 0.00 175.76 179.14 3df4 n THR 24 N 3.63 0.41 -4.13 0.00 -2.24 -1.26 -4.61 114.28 106.08 3df4 n THR 24 Ca -0.19 -0.23 -0.25 0.00 -2.27 0.00 0.00 64.05 61.11 3df4 n THR 24 Cb 0.53 -1.95 -0.06 0.00 -2.10 0.00 0.00 70.33 66.75 3df4 n THR 24 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3df4 s ARG 25 N 5.22 2.78 -0.89 -0.78 1.70 -1.20 -2.82 118.95 122.97 3df4 s ARG 25 Ca 1.00 -0.99 -0.08 0.00 -0.47 0.00 0.00 55.73 55.18 3df4 s ARG 25 Cb -0.67 -2.54 0.23 0.00 -0.57 0.00 0.00 34.95 31.40 3df4 s ARG 25 CO 0.48 0.45 0.81 -1.17 -1.08 0.00 0.00 175.30 174.79 3df4 s LEU 26 N -3.30 6.15 0.47 -1.89 2.96 -0.91 -2.17 118.68 120.00 3df4 s LEU 26 Ca 0.31 -3.19 -0.24 0.00 -0.22 0.00 0.00 54.13 50.79 3df4 s LEU 26 Cb -0.09 -2.09 -0.08 0.00 0.50 0.00 0.00 46.19 44.43 3df4 s LEU 26 CO 0.23 -0.38 1.31 0.52 -1.32 0.00 0.00 176.35 176.71 3df4 n VAL 27 N 3.20 2.96 -4.21 1.68 0.31 0.06 -3.13 118.33 119.20 3df4 n VAL 27 Ca 0.17 -0.50 -0.18 0.00 -0.01 0.00 0.00 64.34 63.82 3df4 n VAL 27 Cb 0.41 -1.63 -0.12 0.00 -0.91 0.00 0.00 33.84 31.59 3df4 n VAL 27 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 3df4 s VAL 28 N -1.23 1.24 -0.08 2.52 0.11 -1.07 -1.91 120.40 119.98 3df4 s VAL 28 Ca 0.64 -1.51 -0.07 0.00 -2.93 0.00 0.00 61.98 58.12 3df4 s VAL 28 Cb -0.47 -1.31 0.02 0.00 -1.53 0.00 0.00 36.38 33.09 3df4 s VAL 28 CO 0.55 -0.30 0.20 -2.28 -3.33 0.00 0.00 175.10 169.94 3df4 s HIS 29 N -1.67 -0.22 0.25 1.54 5.04 -0.96 -4.45 115.29 114.83 3df4 s HIS 29 Ca 0.03 0.54 0.10 0.00 -1.54 0.00 0.00 55.06 54.19 3df4 s HIS 29 Cb -0.08 0.06 -0.05 0.00 0.04 0.00 0.00 32.58 32.56 3df4 s HIS 29 CO 0.03 -0.12 -0.16 0.50 -2.34 0.00 0.00 174.74 172.65 3df4 s ARG 30 N 0.24 1.53 -0.17 2.88 3.00 -1.26 -1.05 118.95 124.11 3df4 s ARG 30 Ca -0.01 -1.71 -0.30 0.00 -1.00 0.00 0.00 55.73 52.71 3df4 s ARG 30 Cb -0.02 -1.44 0.14 0.00 0.00 0.00 0.00 34.95 33.62 3df4 s ARG 30 CO -0.01 0.23 1.05 -0.08 0.00 0.00 0.00 175.30 176.49 3df4 s THR 31 N -2.75 0.00 0.33 4.11 -1.32 -0.92 -4.96 115.64 110.13 3df4 s THR 31 Ca 0.27 0.00 0.12 0.00 -1.21 0.00 0.00 61.69 60.87 3df4 s THR 31 Cb -0.02 -1.00 0.34 0.00 -1.51 0.00 0.00 72.50 70.31 3df4 s THR 31 CO 0.11 0.00 1.63 -0.65 -2.21 0.00 0.00 174.62 173.50 3df4 h PRO 32 N 2.45 0.18 -0.18 7.08 0.11 -2.00 -1.61 132.00 138.03 3df4 h PRO 32 Ca -0.17 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.93 3df4 h PRO 32 Cb 1.17 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.24 3df4 h PRO 32 CO 0.30 0.12 0.00 0.54 -0.21 0.00 0.00 178.00 178.75 3df4 n ARG 33 N -5.18 1.68 -3.98 1.05 3.00 -1.26 -4.73 116.66 107.24 3df4 n ARG 33 Ca 0.30 -1.64 -0.12 0.00 -0.01 0.00 0.00 57.85 56.38 3df4 n ARG 33 Cb 0.98 -1.27 -0.02 0.00 0.00 0.00 0.00 32.46 32.15 3df4 n ARG 33 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.63 176.62 3df4 s HIS 34 N -1.04 0.67 -0.28 -1.55 3.76 -0.61 -4.40 115.29 111.85 3df4 s HIS 34 Ca 0.20 -1.07 0.01 0.00 -0.15 0.00 0.00 55.06 54.04 3df4 s HIS 34 Cb 0.12 0.28 0.17 0.00 1.11 0.00 0.00 32.58 34.26 3df4 s HIS 34 CO 0.17 -1.30 0.49 0.42 -0.85 0.00 0.00 174.74 173.67 3df4 s ILE 35 N -2.83 -0.80 0.30 0.60 -1.09 -1.26 -2.17 121.20 113.95 3df4 s ILE 35 Ca 0.24 -0.09 0.04 0.00 -2.23 0.00 0.00 60.65 58.62 3df4 s ILE 35 Cb -0.02 -0.94 -0.02 0.00 -1.58 0.00 0.00 42.46 39.89 3df4 s ILE 35 CO 0.16 -0.10 0.44 -0.31 -1.23 0.00 0.00 174.94 173.90 3df4 s TYR 36 N 2.69 3.36 -0.26 3.97 4.12 -0.21 -2.41 117.35 128.60 3df4 s TYR 36 Ca 0.14 0.02 -0.23 0.00 0.02 0.00 0.00 57.07 57.02 3df4 s TYR 36 Cb -0.14 -1.78 0.07 0.00 -1.52 0.00 0.00 41.96 38.59 3df4 s TYR 36 CO -0.23 0.22 0.69 0.00 0.02 0.00 0.00 175.55 176.25 3df4 s ALA 37 N -2.13 -1.73 -0.28 3.71 0.00 -0.93 -2.26 121.76 118.14 3df4 s ALA 37 Ca 0.39 2.02 -0.21 0.00 0.00 0.00 0.00 51.96 54.16 3df4 s ALA 37 Cb -0.09 -1.18 0.09 0.00 0.00 0.00 0.00 23.12 21.94 3df4 s ALA 37 CO 0.31 -0.33 0.77 1.14 0.00 0.00 0.00 175.76 177.65 3df4 s GLN 38 N 0.56 0.71 -0.52 0.00 -2.07 -0.80 -2.59 119.66 114.94 3df4 s GLN 38 Ca -0.02 1.01 -0.17 0.00 -1.82 0.00 0.00 55.36 54.36 3df4 s GLN 38 Cb -0.05 0.26 0.08 0.00 -1.09 0.00 0.00 33.01 32.21 3df4 s GLN 38 CO -0.02 -0.11 0.55 0.08 -1.32 0.00 0.00 175.29 174.47 3df4 s VAL 39 N 0.94 5.03 0.15 3.63 1.01 -0.96 -0.76 120.40 129.44 3df4 s VAL 39 Ca -0.04 -0.94 -0.11 0.00 0.00 0.00 0.00 61.98 60.88 3df4 s VAL 39 Cb -0.05 -4.29 -0.07 0.00 0.00 0.00 0.00 36.38 31.97 3df4 s VAL 39 CO -0.09 -0.81 0.50 -0.63 0.00 0.00 0.00 175.10 174.06 3df4 s ILE 40 N 2.17 4.96 1.07 2.22 1.01 -0.92 -0.33 121.20 131.39 3df4 s ILE 40 Ca 0.09 0.58 -0.12 0.00 0.00 0.00 0.00 60.65 61.20 3df4 s ILE 40 Cb -0.24 -3.67 0.23 0.00 0.01 0.00 0.00 42.46 38.79 3df4 s ILE 40 CO 0.08 0.17 1.04 0.00 0.00 0.00 0.00 174.94 176.23 3df4 n ALA 41 N 0.55 -2.12 -0.28 9.38 0.00 0.90 -3.22 120.51 125.73 3df4 n ALA 41 Ca -0.04 -0.94 0.07 0.00 0.00 0.00 0.00 53.44 52.53 3df4 n ALA 41 Cb 0.52 -2.07 0.22 0.00 0.00 0.00 0.00 19.45 18.13 3df4 n ALA 41 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 3df4 h PRO 42 N -2.37 0.50 0.00 0.00 0.11 -1.88 0.28 132.00 128.64 3df4 h PRO 42 Ca -0.54 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.54 3df4 h PRO 42 Cb 1.31 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.31 3df4 h PRO 42 CO 0.46 0.33 0.00 0.27 -0.21 0.00 0.00 178.00 178.85 3df4 n ASN 43 N -4.95 0.00 -0.78 -2.05 0.23 -1.26 -4.76 115.26 101.68 3df4 n ASN 43 Ca 0.17 -0.33 -0.09 0.00 -0.53 0.00 0.00 54.58 53.80 3df4 n ASN 43 Cb 0.46 -0.03 -0.04 0.00 -2.08 0.00 0.00 39.78 38.10 3df4 n ASN 43 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3df4 n GLY 44 N -0.26 0.85 0.07 4.83 0.00 0.99 -4.81 105.19 106.86 3df4 n GLY 44 Ca 0.09 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.05 3df4 n GLY 44 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3df4 n SER 45 N -0.61 1.51 -4.87 1.61 2.88 -1.26 -4.93 113.62 107.95 3df4 n SER 45 Ca -0.09 0.39 -0.37 0.00 -1.33 0.00 0.00 58.87 57.47 3df4 n SER 45 Cb 0.49 -0.74 -0.06 0.00 -0.75 0.00 0.00 64.21 63.15 3df4 n SER 45 CO 0.00 0.00 0.00 -1.83 -1.23 0.00 0.00 175.04 171.98 3df4 s GLU 46 N -2.32 3.52 0.71 -1.46 -1.05 -1.26 -4.95 118.70 111.89 3df4 s GLU 46 Ca -0.19 -0.05 -0.04 0.00 -0.15 0.00 0.00 54.97 54.54 3df4 s GLU 46 Cb 0.03 -3.19 0.15 0.00 -0.44 0.00 0.00 34.13 30.68 3df4 s GLU 46 CO 0.28 0.76 0.97 0.28 0.95 0.00 0.00 175.26 178.50 3df4 n VAL 47 N 1.89 0.00 0.10 1.83 0.31 -1.26 -0.07 118.33 121.13 3df4 n VAL 47 Ca -0.18 -1.24 0.00 0.00 -0.01 0.00 0.00 64.34 62.91 3df4 n VAL 47 Cb 0.54 -1.13 0.00 0.00 -0.91 0.00 0.00 33.84 32.34 3df4 n VAL 47 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 3df4 n LEU 48 N 0.00 0.36 -4.25 7.52 4.77 0.56 -4.68 117.00 121.28 3df4 n LEU 48 Ca 0.15 0.31 -0.28 0.00 -0.03 0.00 0.00 56.01 56.16 3df4 n LEU 48 Cb 0.52 0.08 -0.16 0.00 -2.33 0.00 0.00 43.42 41.53 3df4 n LEU 48 CO 0.36 -0.74 -0.54 0.68 -1.33 0.00 0.00 177.39 175.82 3df4 s VAL 49 N -2.00 1.77 0.13 4.08 -7.23 -1.25 -5.01 120.40 110.89 3df4 s VAL 49 Ca 0.00 -0.97 0.10 0.00 -1.81 0.00 0.00 61.98 59.30 3df4 s VAL 49 Cb 0.00 -1.47 -0.04 0.00 0.56 0.00 0.00 36.38 35.43 3df4 s VAL 49 CO 0.00 0.49 -0.23 0.00 -0.31 0.00 0.00 175.10 175.05 3df4 s ALA 50 N -0.54 2.10 -0.30 1.32 0.00 -1.26 -2.27 121.76 120.82 3df4 s ALA 50 Ca 0.09 -1.39 -0.17 0.00 0.00 0.00 0.00 51.96 50.49 3df4 s ALA 50 Cb -0.09 -0.29 0.19 0.00 0.00 0.00 0.00 23.12 22.93 3df4 s ALA 50 CO -0.01 0.41 1.16 0.00 0.00 0.00 0.00 175.76 177.33 3df4 s ALA 51 N -1.30 -2.72 0.11 0.00 0.00 -1.07 -4.61 121.76 112.18 3df4 s ALA 51 Ca 0.12 2.00 -0.25 0.00 0.00 0.00 0.00 51.96 53.82 3df4 s ALA 51 Cb -0.09 -2.00 0.07 0.00 0.00 0.00 0.00 23.12 21.10 3df4 s ALA 51 CO 0.06 -0.55 0.80 -1.54 0.00 0.00 0.00 175.76 174.52 3df4 s SER 52 N 1.52 -0.37 0.00 0.00 1.04 -1.26 -2.19 113.70 112.44 3df4 s SER 52 Ca -0.06 -0.17 0.00 0.00 0.48 0.00 0.00 55.95 56.21 3df4 s SER 52 Cb -0.03 0.51 0.03 0.00 0.10 0.00 0.00 66.02 66.64 3df4 s SER 52 CO -0.13 -0.88 0.22 0.35 0.98 0.00 0.00 173.24 173.78 3df4 n THR 53 N -0.36 0.00 -0.03 2.02 -2.24 -1.01 -0.47 114.28 112.19 3df4 n THR 53 Ca -0.10 0.00 0.04 0.00 -2.27 0.00 0.00 64.05 61.72 3df4 n THR 53 Cb 0.62 -0.63 -0.15 0.00 -2.10 0.00 0.00 70.33 68.07 3df4 n THR 53 CO 0.00 0.00 0.00 0.55 -0.57 0.00 0.00 175.07 175.05 3df4 n VAL 54 N -0.66 0.38 -0.75 2.28 3.14 -1.26 -4.39 118.33 117.08 3df4 n VAL 54 Ca 0.00 -0.54 -0.30 0.00 -2.96 0.00 0.00 64.34 60.54 3df4 n VAL 54 Cb 0.00 -0.12 0.18 0.00 -1.06 0.00 0.00 33.84 32.84 3df4 n VAL 54 CO 0.00 0.00 0.00 -1.61 -6.46 0.00 0.00 176.83 168.76 3df4 s GLU 55 N -3.06 0.56 0.00 1.45 0.41 0.38 -4.88 118.70 113.55 3df4 s GLU 55 Ca -0.08 1.24 0.00 0.00 -0.41 0.00 0.00 54.97 55.72 3df4 s GLU 55 Cb 0.10 -1.70 0.00 0.00 -1.78 0.00 0.00 34.13 30.76 3df4 s GLU 55 CO 0.78 -2.85 0.00 1.17 -0.49 0.00 0.00 175.26 173.88 3df4 n LYS 56 N -4.35 0.00 0.00 1.61 4.81 -1.26 -2.68 118.16 116.29 3df4 n LYS 56 Ca 0.09 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.53 3df4 n LYS 56 Cb 0.53 -0.14 0.00 0.00 0.02 0.00 0.00 35.03 35.44 3df4 n LYS 56 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 3df4 n ALA 57 N -3.00 0.00 -0.18 3.14 0.00 -1.26 0.72 120.51 119.93 3df4 n ALA 57 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.35 3df4 n ALA 57 Cb 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.38 3df4 n ALA 57 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 3df4 h ILE 58 N 0.00 0.00 -0.94 0.00 2.04 -1.89 0.14 117.51 116.86 3df4 h ILE 58 Ca 0.00 0.00 0.13 0.00 1.00 0.00 0.00 64.86 65.99 3df4 h ILE 58 Cb 0.00 0.00 -0.08 0.00 -0.74 0.00 0.00 36.82 36.00 3df4 h ILE 58 CO 0.00 0.00 0.60 0.00 0.00 0.00 0.00 178.15 178.75 3df4 h ALA 59 N -0.23 1.67 -1.13 1.87 0.00 0.52 -3.13 119.26 118.83 3df4 h ALA 59 Ca 0.08 0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.00 3df4 h ALA 59 Cb 0.37 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.98 3df4 h ALA 59 CO -0.52 0.10 0.00 0.39 0.00 0.00 0.00 179.25 179.22 3df4 n GLU 60 N -4.58 0.00 -0.66 0.00 -0.58 0.24 -3.39 120.64 111.67 3df4 n GLU 60 Ca 0.18 0.31 -0.15 0.00 -0.42 0.00 0.00 57.16 57.08 3df4 n GLU 60 Cb 0.39 -1.24 -0.05 0.00 -0.57 0.00 0.00 31.44 29.97 3df4 n GLU 60 CO 0.00 0.00 0.00 1.04 -0.48 0.00 0.00 177.13 177.69 3df4 n GLN 61 N -1.44 1.67 -3.76 3.49 6.02 0.19 -4.73 117.38 118.81 3df4 n GLN 61 Ca 0.00 -1.06 -0.14 0.00 -0.01 0.00 0.00 57.00 55.79 3df4 n GLN 61 Cb 0.00 -2.15 -0.15 0.00 1.02 0.00 0.00 30.24 28.96 3df4 n GLN 61 CO 0.00 0.00 0.00 -1.17 -1.01 0.00 0.00 177.06 174.88 3df4 s LEU 62 N 0.05 0.93 0.06 1.08 1.98 -1.19 -4.91 118.68 116.69 3df4 s LEU 62 Ca 0.39 0.19 -0.33 0.00 -2.89 0.00 0.00 54.13 51.50 3df4 s LEU 62 Cb 0.14 0.20 -0.19 0.00 0.66 0.00 0.00 46.19 47.00 3df4 s LEU 62 CO -0.02 -0.13 1.54 0.50 -1.89 0.00 0.00 176.35 176.35 3df4 h LYS 63 N 7.16 -0.91 -2.59 1.98 3.11 -1.88 -3.46 116.57 119.98 3df4 h LYS 63 Ca -0.43 0.06 -0.09 0.00 -2.81 0.00 0.00 60.65 57.38 3df4 h LYS 63 Cb 1.14 0.21 -0.20 0.00 -1.00 0.00 0.00 32.23 32.38 3df4 h LYS 63 CO 0.45 -0.59 -0.08 -0.47 -2.81 0.00 0.00 179.45 175.94 3df4 s TYR 64 N -5.81 -0.40 0.71 1.91 5.04 -1.26 -5.16 117.35 112.39 3df4 s TYR 64 Ca -0.17 0.69 -0.11 0.00 -2.44 0.00 0.00 57.07 55.03 3df4 s TYR 64 Cb 0.03 0.23 0.02 0.00 0.35 0.00 0.00 41.96 42.58 3df4 s TYR 64 CO 0.59 -0.47 1.07 0.95 -1.34 0.00 0.00 175.55 176.35 3df4 s THR 65 N -1.15 3.85 -1.20 4.34 -4.23 -1.26 -3.55 115.64 112.44 3df4 s THR 65 Ca -0.12 0.60 0.00 0.00 -1.18 0.00 0.00 61.69 61.00 3df4 s THR 65 Cb -0.03 -3.40 0.00 0.00 1.34 0.00 0.00 72.50 70.41 3df4 s THR 65 CO 0.06 -0.79 0.00 0.61 -0.54 0.00 0.00 174.62 173.97 3df4 n GLY 66 N -2.22 -0.18 2.56 3.99 0.00 -1.26 -4.78 105.19 103.30 3df4 n GLY 66 Ca 0.07 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.74 3df4 n GLY 66 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3df4 n ASN 67 N -1.59 7.44 0.00 1.61 2.85 -1.23 -4.94 115.26 119.39 3df4 n ASN 67 Ca -0.15 -3.70 0.00 0.00 -0.11 0.00 0.00 54.58 50.61 3df4 n ASN 67 Cb 0.59 -1.05 0.00 0.00 1.24 0.00 0.00 39.78 40.56 3df4 n ASN 67 CO 0.00 0.00 0.00 0.29 -2.11 0.00 0.00 177.26 175.44 3df4 n LYS 68 N -0.50 0.00 0.26 1.20 5.02 -1.26 -2.08 118.16 120.80 3df4 n LYS 68 Ca 0.55 0.00 0.17 0.00 -2.02 0.00 0.00 58.31 57.01 3df4 n LYS 68 Cb 0.46 0.00 0.91 0.00 -0.02 0.00 0.00 35.03 36.39 3df4 n LYS 68 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 3df4 h ASP 69 N 0.00 0.00 0.33 4.39 3.32 -1.95 0.87 116.42 123.37 3df4 h ASP 69 Ca 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 57.03 57.02 3df4 h ASP 69 Cb 0.00 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 39.55 3df4 h ASP 69 CO 0.00 0.00 -0.13 0.00 -1.72 0.00 0.00 179.24 177.39 3df4 h ALA 70 N 1.86 1.34 0.08 3.45 0.00 -1.68 -1.41 119.26 122.91 3df4 h ALA 70 Ca 0.04 -0.12 -0.28 0.00 0.00 0.00 0.00 54.91 54.55 3df4 h ALA 70 Cb 0.26 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 3df4 h ALA 70 CO -0.00 0.16 -1.47 0.00 0.00 0.00 0.00 179.25 177.94 3df4 h ALA 71 N 1.87 0.26 -0.91 0.00 0.00 0.45 -3.30 119.26 117.63 3df4 h ALA 71 Ca -0.00 -1.18 0.24 0.00 0.00 0.00 0.00 54.91 53.97 3df4 h ALA 71 Cb 0.33 0.59 -0.05 0.00 0.00 0.00 0.00 17.79 18.65 3df4 h ALA 71 CO 0.02 0.89 0.63 0.00 0.00 0.00 0.00 179.25 180.78 3df4 h ALA 72 N -0.13 2.52 -0.32 0.00 0.00 -0.89 0.89 119.26 121.33 3df4 h ALA 72 Ca -0.34 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.54 3df4 h ALA 72 Cb 1.69 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.49 3df4 h ALA 72 CO -0.01 -0.80 0.09 0.00 0.00 0.00 0.00 179.25 178.53 3df4 h ALA 73 N 1.58 0.41 -0.21 0.00 0.00 -1.37 0.35 119.26 120.02 3df4 h ALA 73 Ca 0.46 -0.17 -0.05 0.00 0.00 0.00 0.00 54.91 55.15 3df4 h ALA 73 Cb 1.47 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 19.12 3df4 h ALA 73 CO -0.11 0.07 -0.09 0.28 0.00 0.00 0.00 179.25 179.40 3df4 h VAL 74 N 0.35 1.19 0.12 0.00 2.07 0.46 -1.51 116.25 118.92 3df4 h VAL 74 Ca 0.10 -0.81 -0.01 0.00 0.82 0.00 0.00 66.70 66.81 3df4 h VAL 74 Cb 0.28 1.13 0.00 0.00 -1.52 0.00 0.00 31.29 31.18 3df4 h VAL 74 CO -0.00 0.26 -0.06 1.23 0.02 0.00 0.00 177.57 179.02 3df4 h GLY 75 N 0.78 -0.16 1.13 2.17 0.00 0.69 -2.52 103.07 105.15 3df4 h GLY 75 Ca 0.07 0.06 0.00 0.00 0.00 0.00 0.00 47.33 47.46 3df4 h GLY 75 CO 0.02 -0.06 0.00 1.17 0.00 0.00 0.00 176.54 177.67 3df4 n LYS 76 N -4.96 0.43 0.00 4.80 4.81 0.11 -2.35 118.16 121.00 3df4 n LYS 76 Ca -0.09 0.03 0.00 0.00 -0.87 0.00 0.00 58.31 57.39 3df4 n LYS 76 Cb 0.24 -1.50 0.00 0.00 0.02 0.00 0.00 35.03 33.79 3df4 n LYS 76 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 3df4 n ALA 77 N -1.06 0.00 -0.23 3.14 0.00 -0.58 -3.88 120.51 117.90 3df4 n ALA 77 Ca 0.11 -0.01 0.31 0.00 0.00 0.00 0.00 53.44 53.85 3df4 n ALA 77 Cb 0.07 0.00 0.73 0.00 0.00 0.00 0.00 19.45 20.25 3df4 n ALA 77 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 177.50 177.11 3df4 h VAL 78 N 0.00 0.40 0.00 0.00 -1.51 -1.54 -0.15 116.25 113.46 3df4 h VAL 78 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.47 3df4 h VAL 78 Cb 0.00 0.45 0.00 0.00 -2.13 0.00 0.00 31.29 29.61 3df4 h VAL 78 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 177.57 176.34 3df4 n ALA 79 N -2.66 0.00 0.32 5.19 0.00 -0.99 0.02 120.51 122.39 3df4 n ALA 79 Ca 0.21 0.00 0.20 0.00 0.00 0.00 0.00 53.44 53.86 3df4 n ALA 79 Cb 1.12 0.09 1.09 0.00 0.00 0.00 0.00 19.45 21.75 3df4 n ALA 79 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 3df4 h GLU 80 N 0.00 0.00 0.00 0.00 4.11 -1.61 0.71 114.58 117.78 3df4 h GLU 80 Ca 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 59.36 59.38 3df4 h GLU 80 Cb 0.00 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.24 3df4 h GLU 80 CO 0.00 0.00 -0.24 -0.09 0.07 0.00 0.00 179.01 178.75 3df4 h ARG 81 N 0.00 0.00 0.03 1.06 9.65 -0.54 -0.50 114.38 124.08 3df4 h ARG 81 Ca 0.01 0.00 -0.26 0.00 -1.10 0.00 0.00 59.98 58.63 3df4 h ARG 81 Cb 0.16 0.00 -0.03 0.00 -1.39 0.00 0.00 29.97 28.71 3df4 h ARG 81 CO -0.00 0.24 -1.39 0.00 2.80 0.00 0.00 179.97 181.61 3df4 h ALA 82 N 1.76 0.29 -1.02 2.80 0.00 0.42 -3.24 119.26 120.28 3df4 h ALA 82 Ca -0.00 -1.24 0.25 0.00 0.00 0.00 0.00 54.91 53.92 3df4 h ALA 82 Cb 0.50 0.73 -0.09 0.00 0.00 0.00 0.00 17.79 18.93 3df4 h ALA 82 CO 0.03 0.81 0.66 -0.07 0.00 0.00 0.00 179.25 180.68 3df4 h LEU 83 N -0.79 0.45 0.43 0.00 4.07 -0.71 0.52 115.31 119.27 3df4 h LEU 83 Ca -0.36 0.07 -0.02 0.00 0.08 0.00 0.00 57.88 57.65 3df4 h LEU 83 Cb 1.45 0.00 0.00 0.00 1.08 0.00 0.00 40.66 43.19 3df4 h LEU 83 CO -0.15 0.11 -0.21 -0.08 -1.08 0.00 0.00 178.44 177.03 3df4 h GLU 84 N 0.41 -0.56 0.00 1.13 4.57 -1.23 0.40 114.58 119.30 3df4 h GLU 84 Ca 0.57 0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.79 3df4 h GLU 84 Cb 1.43 0.13 0.00 0.00 -0.16 0.00 0.00 28.75 30.15 3df4 h GLU 84 CO -0.27 -0.30 0.01 1.63 -1.18 0.00 0.00 179.01 178.90 3df4 n LYS 85 N -5.28 0.00 0.00 1.92 4.76 0.15 -4.72 118.16 114.99 3df4 n LYS 85 Ca -0.11 0.22 0.00 0.00 -2.87 0.00 0.00 58.31 55.55 3df4 n LYS 85 Cb 0.28 -1.51 0.00 0.00 -1.84 0.00 0.00 35.03 31.96 3df4 n LYS 85 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3df4 n GLY 86 N -1.21 2.74 3.65 0.72 0.00 0.74 -4.99 105.19 106.84 3df4 n GLY 86 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 3df4 n GLY 86 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3df4 s ILE 87 N -2.03 3.82 0.18 -0.61 -1.09 -0.02 -4.81 121.20 116.63 3df4 s ILE 87 Ca 0.00 0.96 -0.10 0.00 -2.23 0.00 0.00 60.65 59.28 3df4 s ILE 87 Cb 0.00 -3.72 -0.01 0.00 -1.58 0.00 0.00 42.46 37.15 3df4 s ILE 87 CO 0.00 -0.20 0.31 -0.75 -1.23 0.00 0.00 174.94 173.08 3df4 s LYS 88 N 4.19 1.22 -0.29 2.79 2.36 -1.26 -2.39 119.74 126.35 3df4 s LYS 88 Ca 0.67 -1.18 -0.04 0.00 -2.55 0.00 0.00 55.97 52.87 3df4 s LYS 88 Cb -0.26 0.39 0.01 0.00 -1.05 0.00 0.00 37.83 36.91 3df4 s LYS 88 CO 0.26 -0.46 0.16 -3.47 1.55 0.00 0.00 175.35 173.39 3df4 n ASP 89 N -0.24 -6.99 -3.77 1.43 4.64 -1.26 -4.83 116.55 105.51 3df4 n ASP 89 Ca -0.06 0.95 -0.14 0.00 -1.38 0.00 0.00 54.79 54.15 3df4 n ASP 89 Cb 0.63 -4.63 -0.08 0.00 -1.04 0.00 0.00 41.12 36.00 3df4 n ASP 89 CO 0.00 0.00 0.00 0.68 -0.82 0.00 0.00 177.20 177.06 3df4 s VAL 90 N -1.68 0.00 0.77 5.18 -7.23 -1.24 -4.86 120.40 111.33 3df4 s VAL 90 Ca 0.07 -1.88 -0.03 0.00 -1.81 0.00 0.00 61.98 58.33 3df4 s VAL 90 Cb -0.02 -2.49 0.16 0.00 0.56 0.00 0.00 36.38 34.59 3df4 s VAL 90 CO 0.65 0.00 1.05 -1.20 -0.31 0.00 0.00 175.10 175.29 3df4 n SER 91 N -0.85 1.12 -3.74 4.85 7.64 -1.13 -4.57 113.62 116.94 3df4 n SER 91 Ca 0.03 -2.01 -0.23 0.00 1.01 0.00 0.00 58.87 57.67 3df4 n SER 91 Cb 0.64 -0.71 -0.17 0.00 -1.01 0.00 0.00 64.21 62.95 3df4 n SER 91 CO 0.00 0.00 0.00 0.12 -3.01 0.00 0.00 175.04 172.15 3df4 s PHE 92 N -3.21 0.58 -0.78 1.43 5.36 -1.26 -2.13 117.98 117.96 3df4 s PHE 92 Ca 0.67 -0.21 -0.17 0.00 -0.96 0.00 0.00 56.93 56.27 3df4 s PHE 92 Cb -0.03 -0.77 0.16 0.00 -0.34 0.00 0.00 43.02 42.03 3df4 s PHE 92 CO 0.45 -0.36 0.85 0.34 -1.46 0.00 0.00 175.22 175.04 3df4 s ASP 93 N 2.00 6.54 0.00 6.13 3.68 -1.18 -4.87 116.67 128.97 3df4 s ASP 93 Ca 0.04 -2.12 0.02 0.00 2.13 0.00 0.00 52.55 52.62 3df4 s ASP 93 Cb -0.13 -2.29 0.11 0.00 -1.45 0.00 0.00 42.92 39.16 3df4 s ASP 93 CO -0.06 -0.88 0.39 -2.11 0.13 0.00 0.00 175.17 172.64 3df4 n ARG 94 N 5.45 0.16 -2.59 4.34 1.85 -1.26 -2.60 116.66 122.02 3df4 n ARG 94 Ca 0.10 0.00 -0.18 0.00 -1.00 0.00 0.00 57.85 56.77 3df4 n ARG 94 Cb 0.46 -1.18 0.02 0.00 -1.05 0.00 0.00 32.46 30.71 3df4 n ARG 94 CO 0.00 0.00 0.00 0.43 -0.01 0.00 0.00 177.63 178.05 3df4 n SER 95 N -0.68 -3.98 -0.83 2.89 7.64 -1.26 -0.45 113.62 116.94 3df4 n SER 95 Ca 0.01 0.02 -0.05 0.00 1.01 0.00 0.00 58.87 59.86 3df4 n SER 95 Cb 0.01 -1.08 -0.02 0.00 -1.01 0.00 0.00 64.21 62.10 3df4 n SER 95 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3df4 n GLY 96 N 0.27 0.51 3.82 0.23 0.00 -1.25 -4.90 105.19 103.86 3df4 n GLY 96 Ca -0.04 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.76 3df4 n GLY 96 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3df4 s PHE 97 N -1.25 3.03 -0.42 1.61 0.08 0.40 -4.77 117.98 116.66 3df4 s PHE 97 Ca 0.00 -0.17 -0.18 0.00 0.12 0.00 0.00 56.93 56.71 3df4 s PHE 97 Cb 0.00 -1.48 0.02 0.00 -0.57 0.00 0.00 43.02 40.99 3df4 s PHE 97 CO 0.00 0.45 0.45 -1.14 -0.10 0.00 0.00 175.22 174.88 3df4 s GLN 98 N -3.86 3.12 -0.60 0.44 -0.44 -1.26 -4.86 119.66 112.19 3df4 s GLN 98 Ca 0.35 -0.72 -0.26 0.00 -2.50 0.00 0.00 55.36 52.23 3df4 s GLN 98 Cb -0.07 -3.96 -0.10 0.00 -1.64 0.00 0.00 33.01 27.23 3df4 s GLN 98 CO 0.25 -0.86 2.44 0.98 0.50 0.00 0.00 175.29 178.60 3df4 n TYR 99 N 5.66 1.28 0.02 1.67 4.19 -1.26 -3.86 117.16 124.85 3df4 n TYR 99 Ca -0.07 0.12 0.00 0.00 3.31 0.00 0.00 57.90 61.27 3df4 n TYR 99 Cb 0.47 -2.57 0.00 0.00 0.49 0.00 0.00 39.34 37.73 3df4 n TYR 99 CO 0.00 0.00 0.00 1.58 0.91 0.00 0.00 176.86 179.35 3df4 n HIS 100 N 15.65 -1.54 0.00 2.98 -0.00 -1.26 -4.79 115.22 126.27 3df4 n HIS 100 Ca 0.42 0.16 0.00 0.00 0.46 0.00 0.00 57.72 58.76 3df4 n HIS 100 Cb 0.47 0.62 0.00 0.00 -0.12 0.00 0.00 29.99 30.96 3df4 n HIS 100 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 3df4 n GLY 101 N -1.18 -0.06 0.31 1.57 0.00 -1.25 -4.09 105.19 100.49 3df4 n GLY 101 Ca 0.00 -0.12 0.20 0.00 0.00 0.00 0.00 46.02 46.10 3df4 n GLY 101 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3df4 h ARG 102 N 0.00 0.00 -0.20 1.61 3.08 -1.91 -1.45 114.38 115.52 3df4 h ARG 102 Ca 0.00 0.00 -0.11 0.00 0.07 0.00 0.00 59.98 59.94 3df4 h ARG 102 Cb 0.00 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.05 3df4 h ARG 102 CO 0.00 0.00 -0.31 0.28 -1.07 0.00 0.00 179.97 178.87 3df4 h VAL 103 N 0.00 1.33 -0.77 2.04 2.07 -1.87 -2.78 116.25 116.28 3df4 h VAL 103 Ca 0.00 -1.53 0.06 0.00 0.82 0.00 0.00 66.70 66.05 3df4 h VAL 103 Cb 0.20 1.85 -0.06 0.00 -1.52 0.00 0.00 31.29 31.76 3df4 h VAL 103 CO 0.00 0.47 0.46 -0.61 0.02 0.00 0.00 177.57 177.91 3df4 h GLN 104 N 0.22 0.83 -7.39 1.57 4.15 -1.42 -3.18 115.11 109.88 3df4 h GLN 104 Ca 0.02 -0.05 -0.48 0.00 0.77 0.00 0.00 58.65 58.91 3df4 h GLN 104 Cb 0.89 -0.19 0.13 0.00 0.21 0.00 0.00 27.48 28.53 3df4 h GLN 104 CO 0.07 0.55 0.29 0.00 -1.93 0.00 0.00 178.83 177.81 3df4 s ALA 105 N -6.08 1.87 0.00 3.38 0.00 -1.01 -2.80 121.76 117.12 3df4 s ALA 105 Ca -0.13 -0.21 0.00 0.00 0.00 0.00 0.00 51.96 51.62 3df4 s ALA 105 Cb 0.17 -3.13 0.00 0.00 0.00 0.00 0.00 23.12 20.17 3df4 s ALA 105 CO 0.78 -2.08 0.00 1.47 0.00 0.00 0.00 175.76 175.93 3df4 n LEU 106 N -3.67 0.00 0.00 0.00 -0.00 -1.26 -4.60 117.00 107.47 3df4 n LEU 106 Ca 0.07 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.08 3df4 n LEU 106 Cb 0.56 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.98 3df4 n LEU 106 CO 0.56 0.00 0.07 0.00 -0.00 0.00 0.00 177.39 178.02 3df4 n ALA 107 N 0.00 0.00 0.22 1.47 0.00 -1.20 0.84 120.51 121.84 3df4 n ALA 107 Ca 0.00 0.00 0.17 0.00 0.00 0.00 0.00 53.44 53.61 3df4 n ALA 107 Cb 0.00 0.00 0.74 0.00 0.00 0.00 0.00 19.45 20.19 3df4 n ALA 107 CO 0.00 0.00 0.00 0.38 0.00 0.00 0.00 177.50 177.88 3df4 h ASP 108 N 0.00 0.00 0.11 0.00 -0.00 -1.77 0.57 116.42 115.32 3df4 h ASP 108 Ca 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 57.03 57.02 3df4 h ASP 108 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 39.33 39.33 3df4 h ASP 108 CO 0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 179.24 179.19 3df4 h ALA 109 N 1.33 -0.14 -0.10 4.15 0.00 -1.76 0.14 119.26 122.87 3df4 h ALA 109 Ca 0.10 -0.17 -0.12 0.00 0.00 0.00 0.00 54.91 54.72 3df4 h ALA 109 Cb 0.96 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.80 3df4 h ALA 109 CO -0.00 -0.42 -0.48 0.00 0.00 0.00 0.00 179.25 178.35 3df4 h ALA 110 N 0.38 0.99 -0.71 0.00 0.00 0.52 0.94 119.26 121.38 3df4 h ALA 110 Ca -0.01 -0.46 -0.02 0.00 0.00 0.00 0.00 54.91 54.41 3df4 h ALA 110 Cb 0.38 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.05 3df4 h ALA 110 CO 0.02 0.65 0.37 0.00 0.00 0.00 0.00 179.25 180.29 3df4 h ARG 111 N 0.21 1.00 0.00 0.00 3.08 -0.04 -0.24 114.38 118.40 3df4 h ARG 111 Ca 0.01 -0.13 -0.17 0.00 0.07 0.00 0.00 59.98 59.76 3df4 h ARG 111 Cb 0.94 -0.19 -0.03 0.00 0.08 0.00 0.00 29.97 30.77 3df4 h ARG 111 CO 0.08 0.76 -0.94 1.49 -1.07 0.00 0.00 179.97 180.28 3df4 h GLU 112 N 0.98 0.00 0.00 0.04 4.22 -0.44 -3.25 114.58 116.13 3df4 h GLU 112 Ca 0.25 0.00 -0.04 0.00 0.08 0.00 0.00 59.36 59.64 3df4 h GLU 112 Cb 0.07 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.31 3df4 h GLU 112 CO -0.04 0.67 -0.21 0.00 -2.18 0.00 0.00 179.01 177.26 3df4 h ALA 113 N 1.24 1.37 0.00 2.92 0.00 0.16 -3.46 119.26 121.49 3df4 h ALA 113 Ca -0.06 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.67 3df4 h ALA 113 Cb 1.63 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.39 3df4 h ALA 113 CO 0.09 0.26 0.00 0.41 0.00 0.00 0.00 179.25 180.01 3df4 n GLY 114 N -0.63 -0.48 3.44 0.00 0.00 -0.17 -4.81 105.19 102.53 3df4 n GLY 114 Ca -0.02 0.25 -0.43 0.00 0.00 0.00 0.00 46.02 45.82 3df4 n GLY 114 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3df4 n LEU 115 N 0.00 -0.43 -4.38 0.99 7.99 -0.78 -4.81 117.00 115.58 3df4 n LEU 115 Ca 0.00 0.94 -0.46 0.00 -0.01 0.00 0.00 56.01 56.49 3df4 n LEU 115 Cb 0.00 -1.08 -0.02 0.00 -0.11 0.00 0.00 43.42 42.22 3df4 n LEU 115 CO 0.00 -2.96 0.73 -1.10 -1.51 0.00 0.00 177.39 172.55 3df4 s GLN 116 N -1.43 3.75 0.00 3.23 1.11 -1.26 -4.43 119.66 120.63 3df4 s GLN 116 Ca 0.62 -2.40 0.00 0.00 0.01 0.00 0.00 55.36 53.59 3df4 s GLN 116 Cb -0.65 -4.65 0.00 0.00 -1.01 0.00 0.00 33.01 26.70 3df4 s GLN 116 CO 0.59 -1.46 0.00 1.97 0.01 0.00 0.00 175.29 176.39