#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df4 n LYS 2 N 0.00 0.28 -3.56 2.12 0.00 -1.26 -5.19 118.16 110.56 3df4 n LYS 2 Ca 0.00 -0.67 -0.20 0.00 -0.00 0.00 0.00 58.31 57.44 3df4 n LYS 2 Cb 0.00 0.92 -0.03 0.00 -0.00 0.00 0.00 35.03 35.92 3df4 n LYS 2 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.40 178.35 3df4 s THR 3 N -2.30 3.05 0.91 0.58 -4.23 -1.26 -5.11 115.64 107.28 3df4 s THR 3 Ca 0.11 -1.29 -0.12 0.00 -1.18 0.00 0.00 61.69 59.21 3df4 s THR 3 Cb -0.01 -3.08 0.10 0.00 1.34 0.00 0.00 72.50 70.85 3df4 s THR 3 CO 0.02 -0.06 0.08 0.33 -0.54 0.00 0.00 174.62 174.45 3df4 n PHE 4 N -1.54 -1.99 0.00 3.99 -0.00 -1.26 -5.06 117.46 111.59 3df4 n PHE 4 Ca 0.02 0.19 0.00 0.00 -0.00 0.00 0.00 57.45 57.66 3df4 n PHE 4 Cb 0.61 -1.39 0.00 0.00 -0.00 0.00 0.00 39.48 38.69 3df4 n PHE 4 CO 0.00 0.00 0.00 -2.37 -0.00 0.00 0.00 176.76 174.39 3df4 n THR 5 N -4.05 0.00 -1.61 -2.13 5.66 -1.26 -4.97 114.28 105.92 3df4 n THR 5 Ca 0.04 0.00 -0.42 0.00 -3.05 0.00 0.00 64.05 60.62 3df4 n THR 5 Cb 0.33 0.00 0.01 0.00 -1.55 0.00 0.00 70.33 69.12 3df4 n THR 5 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 3df4 n ALA 6 N 0.00 0.18 -2.72 1.79 0.00 -1.11 -4.97 120.51 113.68 3df4 n ALA 6 Ca 0.00 0.24 -0.36 0.00 0.00 0.00 0.00 53.44 53.32 3df4 n ALA 6 Cb 0.00 -2.08 -0.08 0.00 0.00 0.00 0.00 19.45 17.29 3df4 n ALA 6 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 3df4 s LYS 7 N -1.99 4.21 0.66 0.00 -0.14 -1.26 -4.95 119.74 116.27 3df4 s LYS 7 Ca 0.63 -0.05 0.21 0.00 -1.36 0.00 0.00 55.97 55.40 3df4 s LYS 7 Cb -0.56 -3.44 1.09 0.00 -1.68 0.00 0.00 37.83 33.23 3df4 s LYS 7 CO 0.57 0.23 1.61 -1.35 -0.76 0.00 0.00 175.35 175.64 3df4 h PRO 8 N 6.80 0.00 0.00 -1.68 0.11 -1.95 -2.70 132.00 132.58 3df4 h PRO 8 Ca -0.40 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.71 3df4 h PRO 8 Cb 1.16 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.27 3df4 h PRO 8 CO 0.75 0.00 -0.41 0.39 -0.21 0.00 0.00 178.00 178.52 3df4 n GLU 9 N -2.86 0.30 -0.61 1.05 4.71 -1.26 -4.54 120.64 117.44 3df4 n GLU 9 Ca 0.01 0.35 -0.17 0.00 -0.01 0.00 0.00 57.16 57.33 3df4 n GLU 9 Cb 0.65 -1.28 -0.02 0.00 -1.01 0.00 0.00 31.44 29.78 3df4 n GLU 9 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 177.13 177.47 3df4 n THR 10 N -3.76 2.01 -4.07 2.62 -2.24 -1.02 -4.85 114.28 102.97 3df4 n THR 10 Ca -0.06 -1.18 -0.26 0.00 -2.27 0.00 0.00 64.05 60.28 3df4 n THR 10 Cb 0.21 -2.01 -0.05 0.00 -2.10 0.00 0.00 70.33 66.39 3df4 n THR 10 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 3df4 s VAL 11 N 3.52 4.58 -0.18 2.28 1.01 -1.24 -4.53 120.40 125.84 3df4 s VAL 11 Ca 0.33 -1.07 -0.18 0.00 0.00 0.00 0.00 61.98 61.06 3df4 s VAL 11 Cb 0.09 -3.36 -0.15 0.00 0.00 0.00 0.00 36.38 32.97 3df4 s VAL 11 CO -0.03 -0.14 0.14 0.07 0.00 0.00 0.00 175.10 175.15 3df4 h LYS 12 N 2.26 0.00 0.00 2.72 2.10 -1.93 -3.48 116.57 118.24 3df4 h LYS 12 Ca -0.48 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.17 3df4 h LYS 12 Cb 1.20 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.53 3df4 h LYS 12 CO 0.63 0.71 0.00 0.54 -2.00 0.00 0.00 179.45 179.33 3df4 n ARG 13 N -4.50 0.00 -1.32 0.07 5.12 -1.26 -4.92 116.66 109.86 3df4 n ARG 13 Ca -0.23 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.69 3df4 n ARG 13 Cb 0.54 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.84 3df4 n ARG 13 CO 0.00 0.00 0.00 -0.25 -1.93 0.00 0.00 177.63 175.45 3df4 n ASP 14 N 3.16 -7.26 -4.94 0.55 10.43 -1.26 -3.08 116.55 114.14 3df4 n ASP 14 Ca 0.00 0.98 -0.24 0.00 2.57 0.00 0.00 54.79 58.10 3df4 n ASP 14 Cb 0.00 -3.43 -0.01 0.00 1.84 0.00 0.00 41.12 39.52 3df4 n ASP 14 CO 0.00 0.00 0.00 0.26 -1.07 0.00 0.00 177.20 176.39 3df4 s TRP 15 N -2.17 3.48 0.05 1.24 0.52 -1.26 0.17 118.94 120.97 3df4 s TRP 15 Ca 0.00 0.35 -0.19 0.00 0.02 0.00 0.00 56.10 56.28 3df4 s TRP 15 Cb 0.00 -1.93 0.04 0.00 -1.15 0.00 0.00 33.47 30.43 3df4 s TRP 15 CO 0.00 0.08 0.45 0.71 0.02 0.00 0.00 176.95 178.21 3df4 s TYR 16 N -2.35 -0.32 -0.18 -1.98 1.51 0.03 -3.46 117.35 110.61 3df4 s TYR 16 Ca 0.41 0.29 -0.02 0.00 -1.01 0.00 0.00 57.07 56.73 3df4 s TYR 16 Cb -0.10 0.27 0.05 0.00 -0.11 0.00 0.00 41.96 42.07 3df4 s TYR 16 CO 0.36 -0.61 0.01 0.08 -1.11 0.00 0.00 175.55 174.29 3df4 s VAL 17 N -2.57 0.65 0.45 0.71 1.01 -0.48 -1.69 120.40 118.49 3df4 s VAL 17 Ca -0.05 -0.52 0.03 0.00 0.00 0.00 0.00 61.98 61.44 3df4 s VAL 17 Cb -0.01 -1.05 -0.02 0.00 0.00 0.00 0.00 36.38 35.31 3df4 s VAL 17 CO -0.03 -0.09 0.10 0.54 0.00 0.00 0.00 175.10 175.62 3df4 s VAL 18 N 1.81 0.71 -0.29 2.92 0.11 0.13 -3.92 120.40 121.87 3df4 s VAL 18 Ca -0.00 -2.00 -0.15 0.00 -2.93 0.00 0.00 61.98 56.90 3df4 s VAL 18 Cb -0.16 -2.23 0.12 0.00 -1.53 0.00 0.00 36.38 32.58 3df4 s VAL 18 CO -0.07 0.00 0.81 -0.62 -3.33 0.00 0.00 175.10 171.89 3df4 s ASP 19 N -3.71 -0.80 -0.45 3.54 3.68 -1.26 -0.17 116.67 117.50 3df4 s ASP 19 Ca 0.16 1.21 -0.02 0.00 2.13 0.00 0.00 52.55 56.02 3df4 s ASP 19 Cb 0.01 1.56 0.19 0.00 -1.45 0.00 0.00 42.92 43.24 3df4 s ASP 19 CO 0.11 -0.18 2.32 0.00 0.13 0.00 0.00 175.17 177.55 3df4 n ALA 20 N 4.47 5.89 0.11 3.66 0.00 -1.26 -4.61 120.51 128.76 3df4 n ALA 20 Ca -0.16 -2.58 0.05 0.00 0.00 0.00 0.00 53.44 50.74 3df4 n ALA 20 Cb 0.56 -1.77 0.26 0.00 0.00 0.00 0.00 19.45 18.50 3df4 n ALA 20 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 3df4 n THR 21 N 0.35 0.87 0.00 0.00 -1.04 -1.26 -2.87 114.28 110.32 3df4 n THR 21 Ca 0.43 0.67 0.00 0.00 -2.04 0.00 0.00 64.05 63.10 3df4 n THR 21 Cb 0.56 -1.67 0.00 0.00 -1.82 0.00 0.00 70.33 67.40 3df4 n THR 21 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3df4 n GLY 22 N -1.29 0.00 3.38 3.41 0.00 -1.25 -4.41 105.19 105.03 3df4 n GLY 22 Ca -0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.59 3df4 n GLY 22 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3df4 n LYS 23 N -0.10 0.28 0.00 1.61 4.76 -1.14 -4.06 118.16 119.51 3df4 n LYS 23 Ca 0.00 0.10 0.06 0.00 -2.87 0.00 0.00 58.31 55.60 3df4 n LYS 23 Cb 0.00 -1.25 0.35 0.00 -1.84 0.00 0.00 35.03 32.29 3df4 n LYS 23 CO 0.00 0.00 0.00 0.25 -1.37 0.00 0.00 177.40 176.28 3df4 n THR 24 N -0.84 0.00 -1.22 -0.18 -2.24 -1.26 -1.09 114.28 107.45 3df4 n THR 24 Ca 0.12 0.00 0.16 0.00 -2.27 0.00 0.00 64.05 62.06 3df4 n THR 24 Cb 0.38 -0.61 -0.05 0.00 -2.10 0.00 0.00 70.33 67.95 3df4 n THR 24 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 3df4 n LEU 25 N -0.86 -0.72 0.00 3.22 -0.00 -1.25 -4.24 117.00 113.15 3df4 n LEU 25 Ca 0.09 1.63 0.00 0.00 -0.00 0.00 0.00 56.01 57.73 3df4 n LEU 25 Cb 0.04 -3.90 0.00 0.00 -0.00 0.00 0.00 43.42 39.56 3df4 n LEU 25 CO 0.07 -2.68 0.00 0.61 -0.00 0.00 0.00 177.39 175.39 3df4 n GLY 26 N -3.98 0.52 0.40 -3.96 0.00 -1.26 -3.08 105.19 93.83 3df4 n GLY 26 Ca -0.03 0.49 0.22 0.00 0.00 0.00 0.00 46.02 46.71 3df4 n GLY 26 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3df4 h ARG 27 N 0.00 0.00 -0.15 1.61 3.08 -2.00 0.72 114.38 117.65 3df4 h ARG 27 Ca 0.00 0.00 -0.07 0.00 0.07 0.00 0.00 59.98 59.98 3df4 h ARG 27 Cb 0.00 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.05 3df4 h ARG 27 CO 0.00 0.00 -0.19 1.25 -1.07 0.00 0.00 179.97 179.96 3df4 h LEU 28 N 0.00 0.42 -1.72 3.04 5.85 -1.87 -3.06 115.31 117.97 3df4 h LEU 28 Ca 0.29 -0.51 -0.01 0.00 0.84 0.00 0.00 57.88 58.49 3df4 h LEU 28 Cb 1.17 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 42.07 3df4 h LEU 28 CO -0.00 0.85 0.08 0.00 -0.34 0.00 0.00 178.44 179.03 3df4 h ALA 29 N 0.59 1.79 0.13 1.25 0.00 0.03 -1.09 119.26 121.96 3df4 h ALA 29 Ca 0.02 -0.05 0.01 0.00 0.00 0.00 0.00 54.91 54.89 3df4 h ALA 29 Cb 0.75 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 18.41 3df4 h ALA 29 CO 0.05 0.18 -0.51 1.15 0.00 0.00 0.00 179.25 180.11 3df4 h THR 30 N 0.26 0.03 -0.83 0.00 2.02 -0.60 0.88 112.91 114.66 3df4 h THR 30 Ca 0.07 0.00 -0.03 0.00 0.77 0.00 0.00 66.41 67.21 3df4 h THR 30 Cb 0.05 0.03 -0.04 0.00 -1.74 0.00 0.00 68.15 66.45 3df4 h THR 30 CO -0.01 0.00 0.39 -0.08 0.37 0.00 0.00 175.52 176.19 3df4 h GLU 31 N -0.75 1.21 -0.10 6.66 4.57 -1.57 0.86 114.58 125.46 3df4 h GLU 31 Ca -0.00 -0.19 0.03 0.00 -1.18 0.00 0.00 59.36 58.02 3df4 h GLU 31 Cb 0.76 -0.21 -0.00 0.00 -0.16 0.00 0.00 28.75 29.13 3df4 h GLU 31 CO -0.28 0.94 0.29 -0.07 -1.18 0.00 0.00 179.01 178.71 3df4 h LEU 32 N 1.19 0.00 0.00 1.64 3.38 0.23 0.41 115.31 122.16 3df4 h LEU 32 Ca 0.29 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 58.20 3df4 h LEU 32 Cb 0.14 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 3df4 h LEU 32 CO -0.03 0.00 -0.88 0.00 0.09 0.00 0.00 178.44 177.61 3df4 n ALA 33 N -2.07 0.68 -0.33 1.53 0.00 0.29 -3.20 120.51 117.41 3df4 n ALA 33 Ca 0.00 -0.61 0.18 0.00 0.00 0.00 0.00 53.44 53.01 3df4 n ALA 33 Cb 0.37 -0.02 0.35 0.00 0.00 0.00 0.00 19.45 20.16 3df4 n ALA 33 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3df4 h ARG 34 N -1.00 0.04 0.09 0.00 2.47 0.12 0.46 114.38 116.57 3df4 h ARG 34 Ca -0.08 -0.00 -0.00 0.00 -1.26 0.00 0.00 59.98 58.64 3df4 h ARG 34 Cb 0.82 -0.01 0.00 0.00 -1.65 0.00 0.00 29.97 29.14 3df4 h ARG 34 CO -0.05 0.02 -0.04 0.00 0.56 0.00 0.00 179.97 180.46 3df4 h ARG 35 N 0.04 -0.12 -0.98 0.04 -0.00 -0.41 0.84 114.38 113.79 3df4 h ARG 35 Ca 0.65 0.01 0.13 0.00 -0.50 0.00 0.00 59.98 60.26 3df4 h ARG 35 Cb 1.43 0.03 -0.09 0.00 0.00 0.00 0.00 29.97 31.34 3df4 h ARG 35 CO -0.85 0.26 0.60 -0.07 0.00 0.00 0.00 179.97 179.92 3df4 h LEU 36 N -0.52 0.87 -1.56 3.04 -0.00 -0.29 0.66 115.31 117.51 3df4 h LEU 36 Ca -0.01 0.06 0.00 0.00 -0.00 0.00 0.00 57.88 57.92 3df4 h LEU 36 Cb 0.43 -0.11 0.00 0.00 -0.00 0.00 0.00 40.66 40.98 3df4 h LEU 36 CO 0.02 0.44 0.00 -1.14 -0.00 0.00 0.00 178.44 177.76 3df4 n ARG 37 N -4.66 2.01 -2.42 1.13 0.63 0.12 -3.22 116.66 110.24 3df4 n ARG 37 Ca 0.19 -1.54 -0.08 0.00 -0.92 0.00 0.00 57.85 55.50 3df4 n ARG 37 Cb 0.38 -1.41 -0.00 0.00 0.45 0.00 0.00 32.46 31.87 3df4 n ARG 37 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3df4 n GLY 38 N 1.25 -0.46 0.19 5.14 0.00 0.58 -4.47 105.19 107.42 3df4 n GLY 38 Ca 0.17 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.33 3df4 n GLY 38 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 3df4 h LYS 39 N 0.00 0.00 0.08 1.61 1.63 -1.18 -2.64 116.57 116.08 3df4 h LYS 39 Ca -0.19 0.00 -0.25 0.00 -0.85 0.00 0.00 60.65 59.36 3df4 h LYS 39 Cb 1.13 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 32.75 3df4 h LYS 39 CO 0.23 0.00 -1.13 1.12 -3.45 0.00 0.00 179.45 176.22 3df4 h HIS 40 N 0.00 0.37 0.00 1.91 2.07 -1.87 -3.42 115.15 114.21 3df4 h HIS 40 Ca 0.00 -0.26 0.00 0.00 -2.85 0.00 0.00 60.37 57.26 3df4 h HIS 40 Cb 0.21 -0.02 0.00 0.00 2.57 0.00 0.00 27.41 30.17 3df4 h HIS 40 CO 0.00 1.18 0.00 1.63 -3.07 0.00 0.00 177.93 177.67 3df4 n LYS 41 N -3.52 2.33 -2.44 5.12 5.02 -0.99 -4.86 118.16 118.82 3df4 n LYS 41 Ca -0.06 0.00 -0.34 0.00 -2.02 0.00 0.00 58.31 55.89 3df4 n LYS 41 Cb 0.97 0.00 0.01 0.00 -0.02 0.00 0.00 35.03 35.99 3df4 n LYS 41 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3df4 n ALA 42 N -3.00 5.66 0.02 7.82 0.00 -1.26 -4.87 120.51 124.88 3df4 n ALA 42 Ca 0.00 -4.41 0.00 0.00 0.00 0.00 0.00 53.44 49.03 3df4 n ALA 42 Cb 0.00 -1.39 0.00 0.00 0.00 0.00 0.00 19.45 18.06 3df4 n ALA 42 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 3df4 n GLU 43 N -0.36 0.00 -1.22 0.00 0.00 -1.23 -4.60 120.64 113.23 3df4 n GLU 43 Ca 0.44 0.07 -0.12 0.00 0.00 0.00 0.00 57.16 57.54 3df4 n GLU 43 Cb 0.39 -2.03 -0.13 0.00 0.00 0.00 0.00 31.44 29.67 3df4 n GLU 43 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 177.13 178.11 3df4 n TYR 44 N -1.11 0.00 0.00 4.31 -0.00 -1.26 -3.53 117.16 115.57 3df4 n TYR 44 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.90 57.90 3df4 n TYR 44 Cb 0.53 -0.47 0.00 0.00 -0.00 0.00 0.00 39.34 39.39 3df4 n TYR 44 CO 0.00 0.00 0.00 -2.37 -0.00 0.00 0.00 176.86 174.49 3df4 n THR 45 N 4.81 0.00 0.09 2.97 5.66 -1.26 -2.76 114.28 123.78 3df4 n THR 45 Ca 0.38 0.00 0.02 0.00 -3.05 0.00 0.00 64.05 61.41 3df4 n THR 45 Cb 0.27 0.00 0.12 0.00 -1.55 0.00 0.00 70.33 69.17 3df4 n THR 45 CO 0.00 0.00 0.00 -2.65 -3.05 0.00 0.00 175.07 169.37 3df4 n PRO 46 N 0.00 0.03 -1.16 1.09 -0.02 -1.23 -0.47 135.00 133.24 3df4 n PRO 46 Ca 0.00 0.37 -0.15 0.00 -2.02 0.00 0.00 63.50 61.70 3df4 n PRO 46 Cb 0.00 -2.00 0.15 0.00 -0.02 0.00 0.00 33.50 31.63 3df4 n PRO 46 CO 0.00 0.00 0.00 -2.39 1.98 0.00 0.00 175.50 175.09 3df4 n HIS 47 N -1.59 2.00 -3.70 6.00 1.44 -1.26 -4.94 115.22 113.17 3df4 n HIS 47 Ca -0.00 -1.98 -0.11 0.00 -2.01 0.00 0.00 57.72 53.62 3df4 n HIS 47 Cb 0.40 -0.69 -0.10 0.00 0.12 0.00 0.00 29.99 29.72 3df4 n HIS 47 CO 0.00 0.00 0.00 0.08 -2.81 0.00 0.00 176.34 173.61 3df4 s VAL 48 N -3.74 -0.02 -0.98 0.61 1.01 0.37 -5.02 120.40 112.64 3df4 s VAL 48 Ca 0.51 0.06 -0.24 0.00 0.00 0.00 0.00 61.98 62.31 3df4 s VAL 48 Cb 0.44 -0.66 -0.05 0.00 0.00 0.00 0.00 36.38 36.10 3df4 s VAL 48 CO 0.02 0.02 1.92 -0.62 0.00 0.00 0.00 175.10 176.44 3df4 s ASP 49 N 1.11 5.20 -0.53 3.32 2.15 -1.26 -4.75 116.67 121.91 3df4 s ASP 49 Ca -0.07 -0.98 0.01 0.00 0.43 0.00 0.00 52.55 51.94 3df4 s ASP 49 Cb -0.07 -2.57 0.47 0.00 -0.30 0.00 0.00 42.92 40.46 3df4 s ASP 49 CO -0.10 -2.75 1.77 0.35 -0.17 0.00 0.00 175.17 174.27 3df4 n THR 50 N 7.79 3.25 -2.88 1.71 -2.24 -1.26 -4.91 114.28 115.74 3df4 n THR 50 Ca 0.41 -3.22 -0.19 0.00 -2.27 0.00 0.00 64.05 58.78 3df4 n THR 50 Cb 0.47 -1.07 0.04 0.00 -2.10 0.00 0.00 70.33 67.67 3df4 n THR 50 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 3df4 s GLY 51 N -2.33 1.84 -0.00 3.38 0.00 -1.20 -3.63 107.32 105.39 3df4 s GLY 51 Ca 0.60 -1.74 -0.17 0.00 0.00 0.00 0.00 44.72 43.41 3df4 s GLY 51 CO 0.01 -1.40 0.49 0.99 0.00 0.00 0.00 173.10 173.18 3df4 s ASP 52 N -4.51 6.88 -0.94 1.64 -0.00 0.20 -4.01 116.67 115.93 3df4 s ASP 52 Ca 0.59 1.04 -0.18 0.00 -0.00 0.00 0.00 52.55 54.00 3df4 s ASP 52 Cb -0.08 -2.30 -0.11 0.00 -0.00 0.00 0.00 42.92 40.43 3df4 s ASP 52 CO 0.37 0.23 2.03 -1.22 -0.00 0.00 0.00 175.17 176.58 3df4 n TYR 53 N 2.23 2.12 -3.09 4.23 4.01 0.44 -4.32 117.16 122.78 3df4 n TYR 53 Ca -0.11 -2.07 -0.36 0.00 -0.16 0.00 0.00 57.90 55.20 3df4 n TYR 53 Cb 0.52 -1.88 -0.06 0.00 -0.31 0.00 0.00 39.34 37.61 3df4 n TYR 53 CO 0.00 0.00 0.00 -1.50 -0.46 0.00 0.00 176.86 174.90 3df4 s ILE 54 N 4.39 4.56 -0.03 -0.72 1.10 -1.26 -0.79 121.20 128.46 3df4 s ILE 54 Ca 0.53 1.29 -0.02 0.00 -0.51 0.00 0.00 60.65 61.95 3df4 s ILE 54 Cb 0.14 -3.86 0.01 0.00 0.15 0.00 0.00 42.46 38.90 3df4 s ILE 54 CO 0.06 0.19 0.06 0.27 -2.11 0.00 0.00 174.94 173.41 3df4 s ILE 55 N -1.54 -0.01 0.73 2.00 -4.36 -0.68 -3.04 121.20 114.30 3df4 s ILE 55 Ca 0.44 0.03 -0.02 0.00 -0.26 0.00 0.00 60.65 60.83 3df4 s ILE 55 Cb -0.17 -0.10 0.12 0.00 1.25 0.00 0.00 42.46 43.57 3df4 s ILE 55 CO 0.21 0.01 1.01 -0.69 0.24 0.00 0.00 174.94 175.72 3df4 s VAL 56 N 0.20 2.16 0.00 8.37 1.01 -1.22 0.20 120.40 131.12 3df4 s VAL 56 Ca -0.01 -0.54 0.00 0.00 0.00 0.00 0.00 61.98 61.43 3df4 s VAL 56 Cb -0.02 -2.62 0.00 0.00 0.00 0.00 0.00 36.38 33.74 3df4 s VAL 56 CO -0.01 0.00 0.00 -0.11 0.00 0.00 0.00 175.10 174.98 3df4 n LEU 57 N -2.88 0.00 0.00 3.92 7.94 0.76 -4.20 117.00 122.55 3df4 n LEU 57 Ca 0.14 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 55.04 3df4 n LEU 57 Cb 0.60 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.55 3df4 n LEU 57 CO 0.43 0.00 0.40 0.59 -1.11 0.00 0.00 177.39 177.70 3df4 n ASN 58 N 0.00 0.00 0.00 1.96 4.13 -1.26 -4.12 115.26 115.97 3df4 n ASN 58 Ca 0.00 0.80 0.00 0.00 1.68 0.00 0.00 54.58 57.06 3df4 n ASN 58 Cb 0.00 -0.30 0.00 0.00 -1.54 0.00 0.00 39.78 37.94 3df4 n ASN 58 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 3df4 n ALA 59 N -1.77 0.00 0.28 5.41 0.00 -1.26 -4.22 120.51 118.94 3df4 n ALA 59 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.45 3df4 n ALA 59 Cb 0.00 0.00 0.07 0.00 0.00 0.00 0.00 19.45 19.52 3df4 n ALA 59 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 3df4 n ASP 60 N 0.65 0.00 -0.67 0.00 5.75 -1.26 0.20 116.55 121.21 3df4 n ASP 60 Ca 0.00 -0.20 0.05 0.00 -0.01 0.00 0.00 54.79 54.62 3df4 n ASP 60 Cb 0.00 0.00 0.08 0.00 -1.03 0.00 0.00 41.12 40.17 3df4 n ASP 60 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3df4 n LYS 61 N -0.76 0.63 -2.50 0.11 5.02 -1.26 -5.08 118.16 114.30 3df4 n LYS 61 Ca 0.02 -2.10 -0.33 0.00 -2.02 0.00 0.00 58.31 53.88 3df4 n LYS 61 Cb 0.01 -0.84 -0.03 0.00 -0.02 0.00 0.00 35.03 34.15 3df4 n LYS 61 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 3df4 s VAL 62 N -1.34 4.00 0.63 -0.18 0.11 0.13 -3.76 120.40 119.99 3df4 s VAL 62 Ca 0.24 1.16 -0.06 0.00 -2.93 0.00 0.00 61.98 60.39 3df4 s VAL 62 Cb 0.24 -3.50 0.02 0.00 -1.53 0.00 0.00 36.38 31.61 3df4 s VAL 62 CO -0.05 -0.35 0.94 0.00 -3.33 0.00 0.00 175.10 172.31 3df4 s ALA 63 N -2.17 3.24 0.00 1.54 0.00 -0.25 -4.97 121.76 119.15 3df4 s ALA 63 Ca 0.65 -0.75 0.00 0.00 0.00 0.00 0.00 51.96 51.86 3df4 s ALA 63 Cb -0.14 -2.62 0.00 0.00 0.00 0.00 0.00 23.12 20.36 3df4 s ALA 63 CO 0.22 -0.96 0.00 1.55 0.00 0.00 0.00 175.76 176.57 3df4 n VAL 64 N -2.70 0.00 -0.59 0.00 3.14 -1.26 -3.85 118.33 113.07 3df4 n VAL 64 Ca 0.06 0.00 0.05 0.00 -2.96 0.00 0.00 64.34 61.49 3df4 n VAL 64 Cb 0.58 -0.00 -0.03 0.00 -1.06 0.00 0.00 33.84 33.33 3df4 n VAL 64 CO 0.00 0.00 0.00 1.07 -6.46 0.00 0.00 176.83 171.44 3df4 n THR 65 N -0.32 -0.61 -3.00 1.55 5.66 -1.26 -4.85 114.28 111.44 3df4 n THR 65 Ca 0.00 0.44 0.02 0.00 -3.05 0.00 0.00 64.05 61.47 3df4 n THR 65 Cb 0.00 -0.70 -0.01 0.00 -1.55 0.00 0.00 70.33 68.08 3df4 n THR 65 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3df4 n GLY 66 N -2.66 -0.72 0.22 1.09 0.00 -1.26 -3.06 105.19 98.80 3df4 n GLY 66 Ca -0.03 -0.68 0.00 0.00 0.00 0.00 0.00 46.02 45.31 3df4 n GLY 66 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3df4 n ASN 67 N -3.48 0.32 0.06 1.61 3.02 -1.26 -4.21 115.26 111.31 3df4 n ASN 67 Ca 0.00 -1.49 -0.09 0.00 -0.03 0.00 0.00 54.58 52.97 3df4 n ASN 67 Cb 0.07 -0.16 -0.05 0.00 -0.61 0.00 0.00 39.78 39.02 3df4 n ASN 67 CO 0.00 0.00 0.00 0.11 -2.62 0.00 0.00 177.26 174.75 3df4 h LYS 68 N 0.11 -0.39 -0.78 3.52 1.57 -1.82 -0.68 116.57 118.09 3df4 h LYS 68 Ca 0.00 0.03 0.22 0.00 -1.87 0.00 0.00 60.65 59.03 3df4 h LYS 68 Cb 0.16 0.09 -0.04 0.00 0.08 0.00 0.00 32.23 32.52 3df4 h LYS 68 CO 0.00 -0.26 0.56 -0.09 -0.57 0.00 0.00 179.45 179.09 3df4 h ARG 69 N -0.40 0.05 -0.04 3.15 2.43 -1.78 0.52 114.38 118.31 3df4 h ARG 69 Ca -0.00 -0.00 -0.07 0.00 -0.81 0.00 0.00 59.98 59.10 3df4 h ARG 69 Cb 0.41 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.94 3df4 h ARG 69 CO -0.16 0.03 -0.29 1.15 -1.51 0.00 0.00 179.97 179.19 3df4 h THR 70 N 0.05 1.23 -0.36 0.20 2.02 -1.44 -2.85 112.91 111.76 3df4 h THR 70 Ca 0.38 -1.08 0.04 0.00 0.77 0.00 0.00 66.41 66.51 3df4 h THR 70 Cb 1.43 1.52 -0.17 0.00 -1.74 0.00 0.00 68.15 69.19 3df4 h THR 70 CO -0.02 0.32 -0.19 1.51 0.37 0.00 0.00 175.52 177.50 3df4 s ASP 71 N -6.93 -0.54 0.00 4.18 1.47 0.16 -4.82 116.67 110.19 3df4 s ASP 71 Ca -0.04 -0.45 0.00 0.00 1.18 0.00 0.00 52.55 53.25 3df4 s ASP 71 Cb 0.15 0.70 0.00 0.00 -0.34 0.00 0.00 42.92 43.42 3df4 s ASP 71 CO 0.73 -0.04 0.00 1.17 0.68 0.00 0.00 175.17 177.71 3df4 n LYS 72 N 3.27 0.00 0.00 2.11 0.00 0.24 -4.72 118.16 119.06 3df4 n LYS 72 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.41 3df4 n LYS 72 Cb 0.63 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.66 3df4 n LYS 72 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.40 178.73 3df4 n VAL 73 N 0.00 0.00 -2.70 3.15 0.24 -1.26 -4.81 118.33 112.94 3df4 n VAL 73 Ca 0.00 0.00 -0.01 0.00 -2.04 0.00 0.00 64.34 62.29 3df4 n VAL 73 Cb 0.00 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.37 3df4 n VAL 73 CO 0.00 0.00 0.00 -1.22 -2.14 0.00 0.00 176.83 173.47 3df4 n TYR 74 N -0.09 -3.82 -3.54 6.34 4.02 -1.26 -2.35 117.16 116.46 3df4 n TYR 74 Ca 0.00 1.67 -0.19 0.00 -0.01 0.00 0.00 57.90 59.36 3df4 n TYR 74 Cb 0.00 -3.97 -0.01 0.00 -0.02 0.00 0.00 39.34 35.34 3df4 n TYR 74 CO 0.00 0.00 0.00 0.71 -1.01 0.00 0.00 176.86 176.56 3df4 s TYR 75 N -1.75 3.05 0.00 -0.72 2.02 -1.26 -2.10 117.35 116.58 3df4 s TYR 75 Ca 0.04 -0.25 0.00 0.00 -0.37 0.00 0.00 57.07 56.49 3df4 s TYR 75 Cb -0.01 -1.96 0.00 0.00 -0.40 0.00 0.00 41.96 39.59 3df4 s TYR 75 CO 0.76 0.03 0.00 -2.39 -1.57 0.00 0.00 175.55 172.38 3df4 n HIS 76 N -1.58 0.00 -3.99 2.71 1.44 -0.66 -4.98 115.22 108.16 3df4 n HIS 76 Ca -0.00 0.00 -0.28 0.00 -2.01 0.00 0.00 57.72 55.43 3df4 n HIS 76 Cb 0.59 0.00 -0.04 0.00 0.12 0.00 0.00 29.99 30.65 3df4 n HIS 76 CO 0.00 0.00 0.00 -1.58 -2.81 0.00 0.00 176.34 171.95 3df4 s HIS 77 N -0.77 3.37 -0.20 -1.40 2.46 -1.26 -0.51 115.29 116.98 3df4 s HIS 77 Ca 0.00 0.10 0.19 0.00 0.47 0.00 0.00 55.06 55.82 3df4 s HIS 77 Cb 0.00 -1.64 -0.01 0.00 -0.13 0.00 0.00 32.58 30.80 3df4 s HIS 77 CO 0.00 0.53 1.07 1.79 -2.47 0.00 0.00 174.74 175.66 3df4 h THR 78 N 1.94 0.33 0.00 0.89 1.35 -1.89 -3.46 112.91 112.06 3df4 h THR 78 Ca -0.47 -1.58 0.00 0.00 -0.55 0.00 0.00 66.41 63.81 3df4 h THR 78 Cb 1.19 1.90 0.00 0.00 -1.73 0.00 0.00 68.15 69.50 3df4 h THR 78 CO 0.68 0.19 0.00 0.61 -0.25 0.00 0.00 175.52 176.75 3df4 n GLY 79 N 1.26 1.48 0.00 5.82 0.00 -1.26 -5.08 105.19 107.41 3df4 n GLY 79 Ca -0.03 -0.27 0.00 0.00 0.00 0.00 0.00 46.02 45.72 3df4 n GLY 79 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 3df4 n HIS 80 N -1.92 0.00 0.00 1.61 8.25 -1.26 -5.08 115.22 116.82 3df4 n HIS 80 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 3df4 n HIS 80 Cb 0.14 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.25 3df4 n HIS 80 CO 0.00 0.00 0.00 1.51 0.64 0.00 0.00 176.34 178.49 3df4 n ILE 81 N 0.00 0.00 -0.05 1.59 3.06 -1.26 -4.54 119.36 118.16 3df4 n ILE 81 Ca 0.00 1.00 -0.11 0.00 -2.50 0.00 0.00 62.75 61.14 3df4 n ILE 81 Cb 0.00 -1.46 -0.04 0.00 0.54 0.00 0.00 39.64 38.68 3df4 n ILE 81 CO 0.00 0.00 0.00 0.61 -2.50 0.00 0.00 176.55 174.66 3df4 n GLY 82 N -0.97 -0.17 7.00 4.50 0.00 -1.26 -5.02 105.19 109.27 3df4 n GLY 82 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.97 3df4 n GLY 82 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3df4 n GLY 83 N 2.36 1.52 3.92 -0.02 0.00 -1.26 -4.79 105.19 106.92 3df4 n GLY 83 Ca -0.20 0.59 -0.30 0.00 0.00 0.00 0.00 46.02 46.12 3df4 n GLY 83 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 3df4 n ILE 84 N 0.00 -1.48 -3.05 -0.61 0.13 -1.25 -4.87 119.36 108.23 3df4 n ILE 84 Ca 0.00 -0.38 -0.35 0.00 -1.10 0.00 0.00 62.75 60.92 3df4 n ILE 84 Cb 0.00 -1.28 -0.06 0.00 -0.84 0.00 0.00 39.64 37.45 3df4 n ILE 84 CO 0.00 0.00 0.00 -0.54 2.80 0.00 0.00 176.55 178.81 3df4 s LYS 85 N -6.52 4.21 0.02 9.51 1.02 0.33 -4.82 119.74 123.48 3df4 s LYS 85 Ca 0.25 0.88 0.01 0.00 0.02 0.00 0.00 55.97 57.13 3df4 s LYS 85 Cb -0.14 -2.67 -0.01 0.00 -0.52 0.00 0.00 37.83 34.49 3df4 s LYS 85 CO 0.67 0.27 -0.05 1.14 -0.92 0.00 0.00 175.35 176.46 3df4 s GLN 86 N -2.41 0.38 -0.12 1.68 -2.07 -1.26 -1.66 119.66 114.21 3df4 s GLN 86 Ca 0.49 -0.44 -0.03 0.00 -1.82 0.00 0.00 55.36 53.56 3df4 s GLN 86 Cb -0.14 -0.22 0.05 0.00 -1.09 0.00 0.00 33.01 31.60 3df4 s GLN 86 CO 0.19 0.05 0.06 0.00 -1.32 0.00 0.00 175.29 174.27 3df4 s ALA 87 N -0.78 0.48 0.70 2.60 0.00 -0.89 -5.03 121.76 118.85 3df4 s ALA 87 Ca -0.06 -0.17 -0.15 0.00 0.00 0.00 0.00 51.96 51.58 3df4 s ALA 87 Cb -0.06 -0.88 0.02 0.00 0.00 0.00 0.00 23.12 22.21 3df4 s ALA 87 CO -0.00 -0.85 1.19 -0.08 0.00 0.00 0.00 175.76 176.02 3df4 s THR 88 N 2.08 2.49 0.21 0.00 -1.32 -1.21 -4.17 115.64 113.72 3df4 s THR 88 Ca 0.03 0.25 -0.19 0.00 -1.21 0.00 0.00 61.69 60.56 3df4 s THR 88 Cb -0.14 -2.84 0.18 0.00 -1.51 0.00 0.00 72.50 68.19 3df4 s THR 88 CO -0.06 -0.12 1.57 0.15 -2.21 0.00 0.00 174.62 173.94 3df4 h PHE 89 N -0.09 -1.05 -0.87 9.09 3.04 -1.82 0.46 116.94 125.70 3df4 h PHE 89 Ca -0.48 0.09 0.21 0.00 3.98 0.00 0.00 57.97 61.77 3df4 h PHE 89 Cb 1.29 0.58 -0.12 0.00 2.56 0.00 0.00 35.95 40.25 3df4 h PHE 89 CO 0.48 -0.40 0.34 1.49 -2.02 0.00 0.00 178.31 178.21 3df4 h GLU 90 N -0.08 0.35 0.00 1.11 4.81 -1.80 0.63 114.58 119.60 3df4 h GLU 90 Ca 0.29 -0.02 -0.22 0.00 -0.13 0.00 0.00 59.36 59.28 3df4 h GLU 90 Cb 0.57 -0.08 0.02 0.00 0.63 0.00 0.00 28.75 29.89 3df4 h GLU 90 CO -0.85 0.23 -0.86 0.93 -0.73 0.00 0.00 179.01 177.74 3df4 h GLU 91 N 0.37 0.58 0.06 1.92 5.08 -0.78 -3.32 114.58 118.50 3df4 h GLU 91 Ca 0.53 -0.63 -0.00 0.00 -1.00 0.00 0.00 59.36 58.26 3df4 h GLU 91 Cb 1.00 0.18 0.00 0.00 0.50 0.00 0.00 28.75 30.43 3df4 h GLU 91 CO -0.53 1.24 -0.03 0.52 -1.00 0.00 0.00 179.01 179.20 3df4 h MET 92 N 0.18 -0.08 -0.29 2.33 2.86 0.14 -2.45 114.93 117.63 3df4 h MET 92 Ca -0.11 0.01 0.08 0.00 -2.06 0.00 0.00 59.70 57.62 3df4 h MET 92 Cb 1.54 0.02 -0.01 0.00 0.06 0.00 0.00 31.60 33.21 3df4 h MET 92 CO 0.17 -0.02 0.53 0.97 1.06 0.00 0.00 176.91 179.62 3df4 h ILE 93 N -0.13 0.17 0.00 -1.22 6.09 0.06 -2.50 117.51 119.98 3df4 h ILE 93 Ca -0.01 0.00 0.00 0.00 -1.37 0.00 0.00 64.86 63.48 3df4 h ILE 93 Cb 0.11 0.54 0.00 0.00 0.47 0.00 0.00 36.82 37.93 3df4 h ILE 93 CO 0.01 0.00 0.00 0.00 -3.07 0.00 0.00 178.15 175.09 3df4 n ALA 94 N -2.09 -0.28 -2.59 0.18 0.00 -0.92 -4.32 120.51 110.48 3df4 n ALA 94 Ca 0.05 0.00 -0.38 0.00 0.00 0.00 0.00 53.44 53.11 3df4 n ALA 94 Cb 0.65 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 20.04 3df4 n ALA 94 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 177.50 176.52 3df4 s ARG 95 N -2.07 4.21 -0.84 0.00 1.70 -0.94 -4.55 118.95 116.46 3df4 s ARG 95 Ca 0.00 0.49 -0.02 0.00 -0.47 0.00 0.00 55.73 55.73 3df4 s ARG 95 Cb 0.00 -3.35 0.00 0.00 -0.57 0.00 0.00 34.95 31.03 3df4 s ARG 95 CO 0.00 0.37 0.62 0.54 -1.08 0.00 0.00 175.30 175.75 3df4 n ARG 96 N 2.88 -1.45 0.21 3.89 1.74 -1.26 -4.80 116.66 117.87 3df4 n ARG 96 Ca -0.09 0.82 0.06 0.00 -0.77 0.00 0.00 57.85 57.86 3df4 n ARG 96 Cb 0.52 -2.77 0.47 0.00 -1.02 0.00 0.00 32.46 29.66 3df4 n ARG 96 CO 0.00 0.00 0.00 -1.35 -1.52 0.00 0.00 177.63 174.76 3df4 h PRO 97 N -0.32 0.00 -0.84 5.56 0.11 -1.75 -3.13 132.00 131.62 3df4 h PRO 97 Ca -0.56 0.00 0.21 0.00 0.11 0.00 0.00 66.00 65.76 3df4 h PRO 97 Cb 1.35 0.00 -0.14 0.00 0.11 0.00 0.00 31.00 32.32 3df4 h PRO 97 CO 0.37 0.27 0.10 0.93 -0.21 0.00 0.00 178.00 179.46 3df4 h GLU 98 N 0.00 0.13 -0.91 1.05 3.07 -1.89 0.05 114.58 116.08 3df4 h GLU 98 Ca -0.00 -0.01 0.22 0.00 -0.50 0.00 0.00 59.36 59.07 3df4 h GLU 98 Cb 0.51 -0.03 -0.12 0.00 -0.84 0.00 0.00 28.75 28.27 3df4 h GLU 98 CO 0.03 0.09 0.41 0.00 -1.40 0.00 0.00 179.01 178.14 3df4 h ARG 99 N 0.13 0.40 -1.19 2.33 3.08 -1.92 0.22 114.38 117.43 3df4 h ARG 99 Ca 0.50 -0.02 0.36 0.00 0.07 0.00 0.00 59.98 60.88 3df4 h ARG 99 Cb 0.95 -0.09 -0.11 0.00 0.08 0.00 0.00 29.97 30.80 3df4 h ARG 99 CO -0.70 0.26 0.77 0.28 -1.07 0.00 0.00 179.97 179.51 3df4 h VAL 100 N 0.41 0.31 0.07 2.04 2.07 -1.20 0.12 116.25 120.08 3df4 h VAL 100 Ca 0.57 -0.08 -0.31 0.00 0.82 0.00 0.00 66.70 67.71 3df4 h VAL 100 Cb 1.08 0.07 -0.03 0.00 -1.52 0.00 0.00 31.29 30.90 3df4 h VAL 100 CO -0.53 0.04 -1.68 -0.38 0.02 0.00 0.00 177.57 175.05 3df4 n ILE 101 N -4.65 1.67 0.00 4.57 2.08 0.64 -3.12 119.36 120.54 3df4 n ILE 101 Ca 0.31 -0.37 -0.12 0.00 0.56 0.00 0.00 62.75 63.13 3df4 n ILE 101 Cb 1.17 -1.88 -0.06 0.00 -0.75 0.00 0.00 39.64 38.12 3df4 n ILE 101 CO 0.00 0.00 0.00 -0.33 0.56 0.00 0.00 176.55 176.78 3df4 h GLU 102 N -0.43 -0.48 0.00 0.38 5.08 0.26 0.58 114.58 119.97 3df4 h GLU 102 Ca -0.40 0.03 -0.07 0.00 -1.00 0.00 0.00 59.36 57.92 3df4 h GLU 102 Cb 1.70 0.11 -0.01 0.00 0.50 0.00 0.00 28.75 31.05 3df4 h GLU 102 CO -0.06 -0.32 -0.34 -0.84 -1.00 0.00 0.00 179.01 176.45 3df4 h ILE 103 N -0.50 0.86 -0.99 3.13 -0.00 -1.07 0.64 117.51 119.58 3df4 h ILE 103 Ca 0.07 -1.40 0.05 0.00 -0.00 0.00 0.00 64.86 63.58 3df4 h ILE 103 Cb 0.63 1.85 -0.06 0.00 -0.00 0.00 0.00 36.82 39.24 3df4 h ILE 103 CO -0.40 0.34 0.64 0.00 -0.00 0.00 0.00 178.15 178.73 3df4 h ALA 104 N 1.66 1.33 0.04 0.16 0.00 -1.00 -0.92 119.26 120.52 3df4 h ALA 104 Ca -0.00 -0.04 -0.33 0.00 0.00 0.00 0.00 54.91 54.54 3df4 h ALA 104 Cb 0.83 -0.33 -0.05 0.00 0.00 0.00 0.00 17.79 18.24 3df4 h ALA 104 CO 0.04 0.50 -1.96 1.33 0.00 0.00 0.00 179.25 179.17 3df4 n VAL 105 N -4.47 1.62 -0.27 0.00 0.24 0.02 -3.29 118.33 112.17 3df4 n VAL 105 Ca 0.14 -0.75 0.20 0.00 -2.04 0.00 0.00 64.34 61.89 3df4 n VAL 105 Cb 0.12 -1.19 0.51 0.00 -1.47 0.00 0.00 33.84 31.82 3df4 n VAL 105 CO 0.00 0.00 0.00 0.50 -2.14 0.00 0.00 176.83 175.19 3df4 h LYS 106 N 0.02 0.40 0.13 7.34 1.63 0.60 1.08 116.57 127.76 3df4 h LYS 106 Ca -0.39 -0.02 -0.21 0.00 -0.85 0.00 0.00 60.65 59.18 3df4 h LYS 106 Cb 2.05 -0.09 0.02 0.00 -0.60 0.00 0.00 32.23 33.61 3df4 h LYS 106 CO 0.06 0.26 -0.89 0.78 -3.45 0.00 0.00 179.45 176.21 3df4 h GLY 107 N 0.41 0.43 0.85 5.01 0.00 -1.31 -3.25 103.07 105.20 3df4 h GLY 107 Ca 0.51 -1.00 0.08 0.00 0.00 0.00 0.00 47.33 46.91 3df4 h GLY 107 CO -0.21 0.88 0.56 -0.33 0.00 0.00 0.00 176.54 177.44 3df4 h MET 108 N -0.21 0.89 -7.23 4.80 2.86 -0.68 -3.43 114.93 111.94 3df4 h MET 108 Ca -0.15 -0.05 -0.52 0.00 -2.06 0.00 0.00 59.70 56.91 3df4 h MET 108 Cb 1.67 -0.20 0.15 0.00 0.06 0.00 0.00 31.60 33.29 3df4 h MET 108 CO 0.17 0.59 0.33 -0.51 1.06 0.00 0.00 176.91 178.55 3df4 s LEU 109 N -9.91 3.15 0.15 1.22 1.43 0.34 -4.99 118.68 110.06 3df4 s LEU 109 Ca -0.11 2.17 -0.30 0.00 -1.03 0.00 0.00 54.13 54.86 3df4 s LEU 109 Cb 0.20 -4.57 -0.07 0.00 0.03 0.00 0.00 46.19 41.79 3df4 s LEU 109 CO 0.79 -2.36 0.95 -2.16 0.23 0.00 0.00 176.35 173.80 3df4 s PRO 110 N -4.31 4.73 0.00 1.29 0.04 -1.26 -4.96 135.00 130.53 3df4 s PRO 110 Ca 0.69 1.44 0.00 0.00 0.04 0.00 0.00 61.00 63.17 3df4 s PRO 110 Cb -0.24 -3.35 0.00 0.00 0.04 0.00 0.00 34.50 30.95 3df4 s PRO 110 CO 0.50 0.31 0.00 1.63 0.04 0.00 0.00 177.00 179.48 3df4 n LYS 111 N 2.40 0.00 0.00 4.56 4.01 -1.26 -3.42 118.16 124.45 3df4 n LYS 111 Ca 0.01 0.00 0.00 0.00 -0.51 0.00 0.00 58.31 57.81 3df4 n LYS 111 Cb 0.49 0.00 0.00 0.00 -0.51 0.00 0.00 35.03 35.01 3df4 n LYS 111 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 3df4 n GLY 112 N 0.00 0.00 0.21 0.72 0.00 -1.26 -4.62 105.19 100.24 3df4 n GLY 112 Ca 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.96 3df4 n GLY 112 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3df4 h PRO 113 N 0.00 0.64 0.00 1.61 0.13 -2.01 -2.87 132.00 129.50 3df4 h PRO 113 Ca 0.00 -0.04 -0.24 0.00 -0.87 0.00 0.00 66.00 64.85 3df4 h PRO 113 Cb 0.00 -0.14 -0.05 0.00 0.13 0.00 0.00 31.00 30.94 3df4 h PRO 113 CO 0.00 0.42 -1.92 -0.11 -0.23 0.00 0.00 178.00 176.16 3df4 n LEU 114 N -4.76 1.38 -0.16 1.56 7.94 -1.26 -4.42 117.00 117.28 3df4 n LEU 114 Ca 0.03 -0.04 -0.03 0.00 -1.11 0.00 0.00 56.01 54.86 3df4 n LEU 114 Cb 0.04 -0.10 0.03 0.00 0.53 0.00 0.00 43.42 43.93 3df4 n LEU 114 CO 0.34 0.54 0.75 1.23 -1.11 0.00 0.00 177.39 179.13 3df4 h GLY 115 N 1.98 0.31 0.87 -3.96 0.00 -1.66 0.39 103.07 101.00 3df4 h GLY 115 Ca -0.36 0.19 0.09 0.00 0.00 0.00 0.00 47.33 47.25 3df4 h GLY 115 CO -0.02 -0.20 0.52 -0.09 0.00 0.00 0.00 176.54 176.76 3df4 h ARG 116 N -0.03 0.76 0.00 4.80 9.65 -1.75 0.59 114.38 128.39 3df4 h ARG 116 Ca 0.24 -0.05 0.00 0.00 -1.10 0.00 0.00 59.98 59.07 3df4 h ARG 116 Cb 0.39 -0.17 0.00 0.00 -1.39 0.00 0.00 29.97 28.80 3df4 h ARG 116 CO -0.53 0.50 0.00 0.00 2.80 0.00 0.00 179.97 182.74 3df4 h ALA 117 N 1.59 1.00 0.02 2.80 0.00 -0.50 -2.94 119.26 121.23 3df4 h ALA 117 Ca 0.36 0.00 -0.40 0.00 0.00 0.00 0.00 54.91 54.87 3df4 h ALA 117 Cb 0.38 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 18.11 3df4 h ALA 117 CO -0.14 0.00 -2.34 -1.33 0.00 0.00 0.00 179.25 175.44 3df4 n MET 118 N -2.50 0.64 -0.34 0.00 2.81 0.16 -4.42 117.12 113.47 3df4 n MET 118 Ca 0.01 0.23 0.13 0.00 -1.81 0.00 0.00 57.70 56.26 3df4 n MET 118 Cb 0.22 -1.56 0.32 0.00 -0.71 0.00 0.00 33.22 31.49 3df4 n MET 118 CO 0.00 0.00 0.00 0.35 1.51 0.00 0.00 175.97 177.83 3df4 h PHE 119 N -0.35 1.02 -0.46 2.03 3.04 -0.21 0.68 116.94 122.68 3df4 h PHE 119 Ca -0.58 0.03 0.13 0.00 3.98 0.00 0.00 57.97 61.54 3df4 h PHE 119 Cb 1.79 -0.30 -0.02 0.00 2.56 0.00 0.00 35.95 39.98 3df4 h PHE 119 CO 0.01 0.20 0.47 0.07 -2.02 0.00 0.00 178.31 177.03 3df4 h ARG 120 N 0.71 0.00 -0.08 1.11 0.11 -1.73 -0.85 114.38 113.66 3df4 h ARG 120 Ca 0.58 0.00 -0.02 0.00 0.10 0.00 0.00 59.98 60.63 3df4 h ARG 120 Cb 0.92 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 32.00 3df4 h ARG 120 CO -0.40 0.00 -0.04 0.87 0.10 0.00 0.00 179.97 180.50 3df4 h LYS 121 N 0.00 0.17 -6.68 0.08 1.57 -1.10 -3.43 116.57 107.17 3df4 h LYS 121 Ca 0.22 -0.08 -0.53 0.00 -1.87 0.00 0.00 60.65 58.40 3df4 h LYS 121 Cb 1.15 -0.00 0.05 0.00 0.08 0.00 0.00 32.23 33.51 3df4 h LYS 121 CO -0.00 0.55 0.87 -1.17 -0.57 0.00 0.00 179.45 179.12 3df4 s LEU 122 N -9.29 4.37 0.00 2.94 0.20 -0.32 -4.62 118.68 111.95 3df4 s LEU 122 Ca -0.15 2.71 0.00 0.00 0.69 0.00 0.00 54.13 57.39 3df4 s LEU 122 Cb 0.04 -3.61 0.00 0.00 -0.43 0.00 0.00 46.19 42.19 3df4 s LEU 122 CO 0.71 -0.83 0.04 0.29 -0.29 0.00 0.00 176.35 176.27 3df4 n LYS 123 N 3.27 1.29 0.00 1.98 4.01 -1.17 -5.00 118.16 122.54 3df4 n LYS 123 Ca 0.11 -0.23 0.00 0.00 -0.51 0.00 0.00 58.31 57.68 3df4 n LYS 123 Cb 0.38 0.01 0.00 0.00 -0.51 0.00 0.00 35.03 34.92 3df4 n LYS 123 CO 0.00 0.00 0.00 1.33 -1.11 0.00 0.00 177.40 177.62 3df4 n VAL 124 N -0.75 0.00 -0.22 -0.18 0.24 -1.26 -3.46 118.33 112.71 3df4 n VAL 124 Ca 0.00 0.00 0.03 0.00 -2.04 0.00 0.00 64.34 62.33 3df4 n VAL 124 Cb 0.04 0.00 -0.01 0.00 -1.47 0.00 0.00 33.84 32.40 3df4 n VAL 124 CO 0.00 0.00 0.00 -1.22 -2.14 0.00 0.00 176.83 173.47 3df4 n TYR 125 N -1.15 -0.57 0.05 6.34 4.01 -1.26 -3.33 117.16 121.26 3df4 n TYR 125 Ca 0.00 0.30 -0.02 0.00 -0.16 0.00 0.00 57.90 58.02 3df4 n TYR 125 Cb 0.00 -0.52 -0.01 0.00 -0.31 0.00 0.00 39.34 38.50 3df4 n TYR 125 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3df4 h ALA 126 N -0.21 -0.58 -0.33 -0.72 0.00 -1.81 -3.43 119.26 112.18 3df4 h ALA 126 Ca -0.02 -0.03 0.24 0.00 0.00 0.00 0.00 54.91 55.10 3df4 h ALA 126 Cb 0.20 0.05 -0.28 0.00 0.00 0.00 0.00 17.79 17.77 3df4 h ALA 126 CO 0.01 -0.57 0.53 0.20 0.00 0.00 0.00 179.25 179.42 3df4 s GLY 127 N -1.69 0.27 -1.05 0.00 0.00 -1.26 -4.05 107.32 99.54 3df4 s GLY 127 Ca -0.02 3.62 -0.12 0.00 0.00 0.00 0.00 44.72 48.20 3df4 s GLY 127 CO 0.06 3.30 0.84 0.70 0.00 0.00 0.00 173.10 178.00 3df4 n ASN 128 N 4.43 -6.15 0.00 1.64 3.02 -1.26 -4.80 115.26 112.15 3df4 n ASN 128 Ca -0.08 -0.79 0.00 0.00 -0.03 0.00 0.00 54.58 53.68 3df4 n ASN 128 Cb 0.55 -4.32 0.00 0.00 -0.61 0.00 0.00 39.78 35.40 3df4 n ASN 128 CO 0.00 0.00 0.00 -1.84 -2.62 0.00 0.00 177.26 172.80 3df4 n GLU 129 N -3.49 0.00 -4.75 3.52 0.28 -1.26 -5.05 120.64 109.90 3df4 n GLU 129 Ca -0.08 0.00 -0.25 0.00 -0.16 0.00 0.00 57.16 56.67 3df4 n GLU 129 Cb 0.60 0.00 -0.15 0.00 1.43 0.00 0.00 31.44 33.32 3df4 n GLU 129 CO 0.00 0.00 0.00 -3.38 -0.16 0.00 0.00 177.13 173.59 3df4 s HIS 130 N 0.00 1.64 -0.37 -1.84 -3.43 -1.26 -4.75 115.29 105.29 3df4 s HIS 130 Ca 0.00 -0.33 0.05 0.00 -0.80 0.00 0.00 55.06 53.98 3df4 s HIS 130 Cb 0.00 -1.02 0.50 0.00 -1.43 0.00 0.00 32.58 30.62 3df4 s HIS 130 CO 0.00 0.02 1.54 0.09 -2.00 0.00 0.00 174.74 174.39 3df4 n ASN 131 N 2.31 3.78 -1.32 7.38 3.02 -1.26 -4.09 115.26 125.07 3df4 n ASN 131 Ca -0.16 -2.94 0.11 0.00 -0.03 0.00 0.00 54.58 51.55 3df4 n ASN 131 Cb 0.54 -0.70 0.31 0.00 -0.61 0.00 0.00 39.78 39.32 3df4 n ASN 131 CO 0.00 0.00 0.00 1.41 -2.62 0.00 0.00 177.26 176.05 3df4 n HIS 132 N -0.27 1.01 -0.33 3.10 8.25 -1.26 -4.61 115.22 121.11 3df4 n HIS 132 Ca 0.34 -0.52 0.25 0.00 -0.26 0.00 0.00 57.72 57.52 3df4 n HIS 132 Cb 1.17 -0.04 0.47 0.00 1.12 0.00 0.00 29.99 32.71 3df4 n HIS 132 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3df4 h ALA 133 N 4.02 1.79 0.00 -1.41 0.00 -2.02 0.77 119.26 122.41 3df4 h ALA 133 Ca 0.00 0.28 0.00 0.00 0.00 0.00 0.00 54.91 55.19 3df4 h ALA 133 Cb 1.04 0.39 0.00 0.00 0.00 0.00 0.00 17.79 19.22 3df4 h ALA 133 CO 0.04 -0.77 0.33 0.00 0.00 0.00 0.00 179.25 178.84 3df4 h ALA 134 N 1.97 1.29 0.00 0.00 0.00 -1.95 0.28 119.26 120.84 3df4 h ALA 134 Ca 0.74 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 55.64 3df4 h ALA 134 Cb 1.81 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 19.60 3df4 h ALA 134 CO -0.79 -0.29 -1.26 1.04 0.00 0.00 0.00 179.25 177.94 3df4 n GLN 135 N -2.54 0.62 -3.64 0.00 3.00 0.27 -5.00 117.38 110.08 3df4 n GLN 135 Ca -0.01 0.06 -0.21 0.00 -0.01 0.00 0.00 57.00 56.83 3df4 n GLN 135 Cb 0.36 -1.76 0.04 0.00 0.00 0.00 0.00 30.24 28.89 3df4 n GLN 135 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.06 178.10 3df4 n GLN 136 N -2.61 -4.96 -2.08 -1.09 6.02 0.99 -4.91 117.38 108.73 3df4 n GLN 136 Ca -0.02 0.66 -0.42 0.00 -0.01 0.00 0.00 57.00 57.21 3df4 n GLN 136 Cb 0.59 -5.28 -0.03 0.00 1.02 0.00 0.00 30.24 26.54 3df4 n GLN 136 CO 0.00 0.00 0.00 -2.14 -1.01 0.00 0.00 177.06 173.91 3df4 s PRO 137 N -5.82 4.30 0.82 -1.09 0.02 -1.26 -4.97 135.00 127.01 3df4 s PRO 137 Ca 0.03 2.21 -0.11 0.00 0.02 0.00 0.00 61.00 63.15 3df4 s PRO 137 Cb -0.01 -3.16 0.09 0.00 0.02 0.00 0.00 34.50 31.44 3df4 s PRO 137 CO 0.80 -0.40 1.09 -0.65 -0.33 0.00 0.00 177.00 177.51 3df4 s GLN 138 N 0.12 1.85 1.14 5.54 -0.21 -1.22 -4.34 119.66 122.54 3df4 s GLN 138 Ca 0.61 1.01 -0.18 0.00 0.02 0.00 0.00 55.36 56.81 3df4 s GLN 138 Cb -0.40 -1.86 0.26 0.00 1.00 0.00 0.00 33.01 32.01 3df4 s GLN 138 CO 0.38 -1.88 1.18 0.14 -2.12 0.00 0.00 175.29 172.99 3df4 s VAL 139 N -2.93 1.71 -0.29 1.09 -7.23 -1.26 -1.38 120.40 110.11 3df4 s VAL 139 Ca 0.62 0.00 -0.21 0.00 -1.81 0.00 0.00 61.98 60.58 3df4 s VAL 139 Cb -0.17 -2.64 0.18 0.00 0.56 0.00 0.00 36.38 34.30 3df4 s VAL 139 CO 0.56 0.00 1.23 -0.22 -0.31 0.00 0.00 175.10 176.36 3df4 s LEU 140 N -6.64 -0.22 -0.24 1.32 0.20 -1.25 -4.72 118.68 107.14 3df4 s LEU 140 Ca 0.72 0.38 -0.14 0.00 0.69 0.00 0.00 54.13 55.78 3df4 s LEU 140 Cb -0.08 1.37 -0.04 0.00 -0.43 0.00 0.00 46.19 47.01 3df4 s LEU 140 CO 0.55 -0.06 0.31 -1.81 -0.29 0.00 0.00 176.35 175.05 3df4 s ASP 141 N 0.60 6.26 0.00 3.68 1.01 -1.26 -4.71 116.67 122.25 3df4 s ASP 141 Ca -0.01 0.30 0.00 0.00 0.71 0.00 0.00 52.55 53.55 3df4 s ASP 141 Cb -0.04 -2.18 0.00 0.00 1.01 0.00 0.00 42.92 41.71 3df4 s ASP 141 CO -0.12 -0.07 0.00 -0.38 0.21 0.00 0.00 175.17 174.81