#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ag1 n SER 2 N 0.00 0.21 0.00 0.00 2.88 -1.26 -5.12 113.62 110.33 3ag1 n SER 2 Ca 0.00 -0.22 0.00 0.00 -1.33 0.00 0.00 58.87 57.32 3ag1 n SER 2 Cb 0.00 0.49 0.00 0.00 -0.75 0.00 0.00 64.21 63.95 3ag1 n SER 2 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3ag1 n ALA 3 N -0.51 0.00 0.00 -1.46 0.00 -1.26 -4.59 120.51 112.69 3ag1 n ALA 3 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3ag1 n ALA 3 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3ag1 n ALA 3 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3ag1 n ALA 4 N 0.00 0.00 -2.34 0.00 0.00 -1.26 -5.14 120.51 111.77 3ag1 n ALA 4 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3ag1 n ALA 4 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3ag1 n ALA 4 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3ag1 n LYS 5 N 0.00 0.00 0.00 0.00 5.02 -1.26 -5.17 118.16 116.75 3ag1 n LYS 5 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 3ag1 n LYS 5 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.01 3ag1 n LYS 5 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3ag1 n GLY 6 N 3.74 -1.77 0.00 0.72 0.00 -1.26 -5.10 105.19 101.52 3ag1 n GLY 6 Ca 0.00 0.61 0.00 0.00 0.00 0.00 0.00 46.02 46.63 3ag1 n GLY 6 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3ag1 n ASP 7 N 0.00 0.00 0.00 1.61 -0.08 -1.26 -4.79 116.55 112.03 3ag1 n ASP 7 Ca 0.00 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.28 3ag1 n ASP 7 Cb 0.00 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.46 3ag1 n ASP 7 CO 0.00 0.00 0.00 1.41 0.12 0.00 0.00 177.20 178.73 3ag1 n HIS 8 N -2.06 0.00 -0.06 -0.67 8.25 -1.26 -3.98 115.22 115.44 3ag1 n HIS 8 Ca 0.00 0.00 -0.03 0.00 -0.26 0.00 0.00 57.72 57.43 3ag1 n HIS 8 Cb 0.00 0.00 -0.02 0.00 1.12 0.00 0.00 29.99 31.09 3ag1 n HIS 8 CO 0.00 0.00 0.00 0.78 0.64 0.00 0.00 176.34 177.76 3ag1 h GLY 9 N 0.00 0.00 -0.77 -1.41 0.00 -2.08 -3.52 103.07 95.29 3ag1 h GLY 9 Ca 0.00 0.00 -0.53 0.00 0.00 0.00 0.00 47.33 46.80 3ag1 h GLY 9 CO 0.00 0.00 -0.26 0.61 0.00 0.00 0.00 176.54 176.89 3ag1 n GLY 10 N 1.73 2.82 0.00 4.60 0.00 -1.26 -5.28 105.19 107.80 3ag1 n GLY 10 Ca -0.03 -2.29 0.00 0.00 0.00 0.00 0.00 46.02 43.70 3ag1 n GLY 10 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3ag1 n GLY 12 N -1.02 1.87 0.27 -0.02 0.00 -1.26 -4.75 105.19 100.28 3ag1 n GLY 12 Ca -0.03 -2.08 0.05 0.00 0.00 0.00 0.00 46.02 43.97 3ag1 n GLY 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ag1 h ALA 13 N 0.00 0.97 -0.44 4.61 0.00 -2.05 -2.43 119.26 119.92 3ag1 h ALA 13 Ca 0.00 0.15 0.05 0.00 0.00 0.00 0.00 54.91 55.11 3ag1 h ALA 13 Cb 0.00 0.19 -0.05 0.00 0.00 0.00 0.00 17.79 17.93 3ag1 h ALA 13 CO 0.00 -0.31 0.17 -0.09 0.00 0.00 0.00 179.25 179.02 3ag1 h ARG 14 N 0.31 0.33 -0.44 0.00 2.43 -1.99 0.15 114.38 115.18 3ag1 h ARG 14 Ca 0.41 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.56 3ag1 h ARG 14 Cb 0.68 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 30.13 3ag1 h ARG 14 CO -0.48 0.22 0.28 1.15 -1.51 0.00 0.00 179.97 179.64 3ag1 h THR 15 N 0.34 1.12 -0.22 0.20 2.02 -1.76 -0.73 112.91 113.88 3ag1 h THR 15 Ca 0.20 -0.23 -0.12 0.00 0.77 0.00 0.00 66.41 67.03 3ag1 h THR 15 Cb 0.18 0.49 -0.01 0.00 -1.74 0.00 0.00 68.15 67.07 3ag1 h THR 15 CO -0.20 0.12 -0.35 -0.50 0.37 0.00 0.00 175.52 174.96 3ag1 h TRP 16 N 0.59 0.55 -0.38 3.16 4.06 -1.05 -0.85 115.95 122.03 3ag1 h TRP 16 Ca 0.16 -0.14 -0.10 0.00 2.06 0.00 0.00 58.89 60.87 3ag1 h TRP 16 Cb -0.05 -0.12 -0.01 0.00 -1.00 0.00 0.00 29.16 27.97 3ag1 h TRP 16 CO -0.04 0.77 -0.13 -0.09 -3.56 0.00 0.00 178.44 175.38 3ag1 h ARG 17 N 0.40 0.76 -0.72 0.49 2.43 -0.84 -1.33 114.38 115.59 3ag1 h ARG 17 Ca 0.04 -0.31 0.12 0.00 -0.81 0.00 0.00 59.98 59.02 3ag1 h ARG 17 Cb 0.81 -0.03 -0.08 0.00 -0.42 0.00 0.00 29.97 30.24 3ag1 h ARG 17 CO 0.07 0.92 0.31 0.35 -1.51 0.00 0.00 179.97 180.11 3ag1 h PHE 18 N 0.56 0.54 -0.16 2.20 -0.00 -0.88 -0.97 116.94 118.24 3ag1 h PHE 18 Ca 0.09 0.03 -0.14 0.00 -0.00 0.00 0.00 57.97 57.96 3ag1 h PHE 18 Cb 0.67 -0.13 -0.01 0.00 -0.00 0.00 0.00 35.95 36.47 3ag1 h PHE 18 CO 0.05 0.13 -0.49 -0.07 -0.00 0.00 0.00 178.31 177.93 3ag1 h LEU 19 N 0.50 0.46 0.01 0.59 3.38 -0.98 0.44 115.31 119.71 3ag1 h LEU 19 Ca 0.37 -0.23 -0.00 0.00 0.09 0.00 0.00 57.88 58.12 3ag1 h LEU 19 Cb 0.49 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 41.11 3ag1 h LEU 19 CO -0.34 0.88 -0.01 0.74 0.09 0.00 0.00 178.44 179.81 3ag1 h THR 20 N 0.34 1.07 0.00 0.22 2.02 -0.51 -0.20 112.91 115.85 3ag1 h THR 20 Ca 0.02 -0.25 -0.16 0.00 0.77 0.00 0.00 66.41 66.78 3ag1 h THR 20 Cb 0.99 1.24 -0.03 0.00 -1.74 0.00 0.00 68.15 68.61 3ag1 h THR 20 CO 0.09 0.06 -1.04 -0.26 0.37 0.00 0.00 175.52 174.74 3ag1 h PHE 21 N -0.12 0.00 0.00 3.16 0.05 -1.17 0.26 116.94 119.11 3ag1 h PHE 21 Ca -0.00 0.00 0.00 0.00 3.82 0.00 0.00 57.97 61.79 3ag1 h PHE 21 Cb 0.12 0.00 0.00 0.00 2.00 0.00 0.00 35.95 38.07 3ag1 h PHE 21 CO -0.04 0.65 -1.05 0.41 -0.18 0.00 0.00 178.31 178.10 3ag1 n GLY 22 N 1.34 -1.26 1.44 -1.45 0.00 0.15 -4.35 105.19 101.07 3ag1 n GLY 22 Ca -0.04 -0.36 0.00 0.00 0.00 0.00 0.00 46.02 45.61 3ag1 n GLY 22 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 3ag1 n LEU 23 N -2.13 0.12 0.11 0.99 7.94 -0.63 -4.79 117.00 118.61 3ag1 n LEU 23 Ca 0.01 0.00 -0.10 0.00 -1.11 0.00 0.00 56.01 54.81 3ag1 n LEU 23 Cb 0.47 0.00 -0.06 0.00 0.53 0.00 0.00 43.42 44.35 3ag1 n LEU 23 CO 0.40 -0.25 0.35 0.00 -1.11 0.00 0.00 177.39 176.78 3ag1 h ALA 24 N 0.00 -0.35 -0.37 1.96 0.00 -0.97 -2.10 119.26 117.43 3ag1 h ALA 24 Ca 0.00 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 54.71 3ag1 h ALA 24 Cb 0.38 0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.29 3ag1 h ALA 24 CO 0.00 -0.40 0.17 -0.07 0.00 0.00 0.00 179.25 178.96 3ag1 h LEU 25 N -0.95 0.48 -1.23 0.00 3.38 -1.19 -2.19 115.31 113.61 3ag1 h LEU 25 Ca -0.04 -0.13 0.13 0.00 0.09 0.00 0.00 57.88 57.93 3ag1 h LEU 25 Cb 0.49 -0.12 -0.07 0.00 0.09 0.00 0.00 40.66 41.04 3ag1 h LEU 25 CO 0.06 0.48 0.58 -0.65 0.09 0.00 0.00 178.44 179.00 3ag1 h PRO 26 N 0.45 0.74 -0.79 1.13 0.11 -1.75 -1.27 132.00 130.62 3ag1 h PRO 26 Ca 0.13 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 66.19 3ag1 h PRO 26 Cb 0.13 -0.17 -0.04 0.00 0.11 0.00 0.00 31.00 31.03 3ag1 h PRO 26 CO -0.02 0.49 0.50 0.77 -0.21 0.00 0.00 178.00 179.54 3ag1 h SER 27 N 0.77 0.92 -0.38 -2.05 0.02 -1.07 -0.65 113.55 111.11 3ag1 h SER 27 Ca 0.45 -0.04 -0.06 0.00 -0.84 0.00 0.00 61.79 61.30 3ag1 h SER 27 Cb 0.63 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.93 3ag1 h SER 27 CO -0.21 0.69 0.00 0.58 -1.14 0.00 0.00 176.83 176.75 3ag1 h VAL 28 N 1.08 1.26 -0.91 2.27 2.07 -0.68 -1.97 116.25 119.37 3ag1 h VAL 28 Ca 0.29 -0.99 0.01 0.00 0.82 0.00 0.00 66.70 66.82 3ag1 h VAL 28 Cb -0.09 1.15 -0.05 0.00 -1.52 0.00 0.00 31.29 30.78 3ag1 h VAL 28 CO -0.06 0.33 0.60 0.00 0.02 0.00 0.00 177.57 178.47 3ag1 h ALA 29 N 0.88 1.16 -0.52 1.67 0.00 -0.92 -1.54 119.26 119.99 3ag1 h ALA 29 Ca 0.11 -0.07 -0.08 0.00 0.00 0.00 0.00 54.91 54.88 3ag1 h ALA 29 Cb 0.46 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 3ag1 h ALA 29 CO 0.02 0.56 0.02 -0.07 0.00 0.00 0.00 179.25 179.79 3ag1 h LEU 30 N 1.24 0.88 -1.28 0.00 3.38 -1.00 -0.99 115.31 117.54 3ag1 h LEU 30 Ca 0.33 -0.29 -0.06 0.00 0.09 0.00 0.00 57.88 57.95 3ag1 h LEU 30 Cb -0.14 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.37 3ag1 h LEU 30 CO -0.07 0.96 -0.27 0.00 0.09 0.00 0.00 178.44 179.15 3ag1 h THR 32 N 0.00 1.37 0.52 0.00 2.02 -0.86 -2.18 112.91 113.78 3ag1 h THR 32 Ca -0.00 -1.36 -0.01 0.00 0.77 0.00 0.00 66.41 65.80 3ag1 h THR 32 Cb 0.68 1.98 -0.02 0.00 -1.74 0.00 0.00 68.15 69.05 3ag1 h THR 32 CO 0.03 0.39 -0.45 0.25 0.37 0.00 0.00 175.52 176.11 3ag1 h LEU 33 N -0.09 -1.22 -1.82 2.58 7.12 -1.07 -0.42 115.31 120.39 3ag1 h LEU 33 Ca 0.01 0.09 0.31 0.00 0.13 0.00 0.00 57.88 58.43 3ag1 h LEU 33 Cb 0.70 0.39 -0.04 0.00 -0.53 0.00 0.00 40.66 41.18 3ag1 h LEU 33 CO 0.04 -0.63 0.89 -1.13 -0.13 0.00 0.00 178.44 177.47 3ag1 h ASN 34 N -0.96 0.00 0.06 1.25 -0.73 -1.21 -2.94 115.58 111.05 3ag1 h ASN 34 Ca -0.06 0.00 -0.26 0.00 1.87 0.00 0.00 56.30 57.85 3ag1 h ASN 34 Cb 0.83 0.00 -0.02 0.00 0.27 0.00 0.00 38.32 39.40 3ag1 h ASN 34 CO -0.03 0.00 -1.40 0.28 -0.37 0.00 0.00 177.43 175.92 3ag1 h SER 35 N 0.00 0.20 -0.86 1.15 0.02 -0.62 -2.95 113.55 110.49 3ag1 h SER 35 Ca 0.51 -0.73 -0.45 0.00 -0.84 0.00 0.00 61.79 60.28 3ag1 h SER 35 Cb 2.28 -0.07 -0.15 0.00 0.14 0.00 0.00 62.40 64.60 3ag1 h SER 35 CO -0.01 1.58 0.30 0.79 -1.14 0.00 0.00 176.83 178.36 3ag1 n TRP 36 N -4.09 1.31 0.00 3.45 5.03 -0.26 -1.73 117.44 121.15 3ag1 n TRP 36 Ca -0.29 -1.88 0.00 0.00 3.03 0.00 0.00 57.50 58.36 3ag1 n TRP 36 Cb 0.81 -1.44 0.00 0.00 -1.03 0.00 0.00 31.31 29.66 3ag1 n TRP 36 CO 0.00 0.00 0.00 -0.11 -0.03 0.00 0.00 177.69 177.55 3ag1 n LEU 37 N 1.22 0.00 0.11 -0.99 0.00 -1.24 -4.87 117.00 111.24 3ag1 n LEU 37 Ca 0.48 0.00 0.13 0.00 0.00 0.00 0.00 56.01 56.62 3ag1 n LEU 37 Cb 0.61 0.48 0.45 0.00 0.00 0.00 0.00 43.42 44.96 3ag1 n LEU 37 CO 0.30 -0.48 0.88 1.41 0.00 0.00 0.00 177.39 179.49 3ag1 n HIS 38 N -2.47 0.86 -0.26 1.96 8.25 -1.11 -4.85 115.22 117.59 3ag1 n HIS 38 Ca 0.00 0.28 -0.05 0.00 -0.26 0.00 0.00 57.72 57.69 3ag1 n HIS 38 Cb 0.00 -0.96 0.05 0.00 1.12 0.00 0.00 29.99 30.20 3ag1 n HIS 38 CO 0.00 0.00 0.00 -1.13 0.64 0.00 0.00 176.34 175.85 3ag1 n SER 39 N -2.23 -1.90 0.00 0.41 3.41 -0.71 -4.98 113.62 107.62 3ag1 n SER 39 Ca 0.04 -0.33 0.00 0.00 -0.26 0.00 0.00 58.87 58.32 3ag1 n SER 39 Cb 0.34 -0.17 0.00 0.00 -0.26 0.00 0.00 64.21 64.12 3ag1 n SER 39 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3ag1 n GLY 40 N -0.09 -1.39 3.71 5.00 0.00 -1.26 -5.01 105.19 106.14 3ag1 n GLY 40 Ca 0.02 -1.15 -0.42 0.00 0.00 0.00 0.00 46.02 44.47 3ag1 n GLY 40 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3ag1 s HIS 41 N -0.74 2.64 0.08 1.61 3.76 -1.26 -4.99 115.29 116.39 3ag1 s HIS 41 Ca 0.00 0.29 -0.31 0.00 -0.15 0.00 0.00 55.06 54.89 3ag1 s HIS 41 Cb 0.00 -4.08 -0.08 0.00 1.11 0.00 0.00 32.58 29.53 3ag1 s HIS 41 CO 0.00 -4.23 1.57 1.03 -0.85 0.00 0.00 174.74 172.26 3ag1 s ARG 42 N 1.85 4.23 -0.50 1.40 0.52 -1.26 -4.96 118.95 120.23 3ag1 s ARG 42 Ca 0.75 2.25 -0.29 0.00 -0.52 0.00 0.00 55.73 57.93 3ag1 s ARG 42 Cb -0.46 -3.47 -0.10 0.00 0.52 0.00 0.00 34.95 31.44 3ag1 s ARG 42 CO 0.33 -0.65 2.39 -1.91 0.02 0.00 0.00 175.30 175.48 3ag1 n GLU 43 N 5.07 1.03 -1.53 3.54 0.00 -1.26 -4.87 120.64 122.61 3ag1 n GLU 43 Ca 0.15 0.14 -0.47 0.00 0.00 0.00 0.00 57.16 56.97 3ag1 n GLU 43 Cb 0.41 -2.92 -0.03 0.00 0.00 0.00 0.00 31.44 28.90 3ag1 n GLU 43 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.13 180.02 3ag1 n ARG 44 N 8.74 0.87 -2.45 5.31 1.85 -1.26 -4.94 116.66 124.78 3ag1 n ARG 44 Ca 0.41 0.31 -0.30 0.00 -1.00 0.00 0.00 57.85 57.27 3ag1 n ARG 44 Cb 0.39 -1.62 -0.01 0.00 -1.05 0.00 0.00 32.46 30.16 3ag1 n ARG 44 CO 0.00 0.00 0.00 -1.25 -0.01 0.00 0.00 177.63 176.37 3ag1 s PRO 45 N -0.98 3.71 0.61 2.89 0.04 -1.26 -4.98 135.00 135.02 3ag1 s PRO 45 Ca 0.66 0.57 -0.19 0.00 0.04 0.00 0.00 61.00 62.09 3ag1 s PRO 45 Cb -0.84 -2.25 -0.03 0.00 0.04 0.00 0.00 34.50 31.42 3ag1 s PRO 45 CO 0.56 -0.27 1.23 0.00 0.04 0.00 0.00 177.00 178.57 3ag1 s ALA 46 N -2.73 2.51 -0.10 8.56 0.00 -1.26 -4.94 121.76 123.80 3ag1 s ALA 46 Ca 0.53 1.07 -0.30 0.00 0.00 0.00 0.00 51.96 53.26 3ag1 s ALA 46 Cb -0.10 -3.48 -0.02 0.00 0.00 0.00 0.00 23.12 19.51 3ag1 s ALA 46 CO 0.41 -1.28 1.13 0.12 0.00 0.00 0.00 175.76 176.14 3ag1 s PHE 47 N -1.53 3.27 -0.12 0.00 2.19 -1.26 -5.03 117.98 115.50 3ag1 s PHE 47 Ca 0.79 1.34 0.01 0.00 0.33 0.00 0.00 56.93 59.40 3ag1 s PHE 47 Cb -0.32 -3.34 0.02 0.00 -1.31 0.00 0.00 43.02 38.06 3ag1 s PHE 47 CO 0.35 -0.92 -0.15 0.42 1.83 0.00 0.00 175.22 176.75 3ag1 s ILE 48 N 2.37 1.50 -0.14 3.12 1.01 -1.26 -5.04 121.20 122.76 3ag1 s ILE 48 Ca 0.52 -0.62 -0.06 0.00 0.00 0.00 0.00 60.65 60.49 3ag1 s ILE 48 Cb -0.21 -1.39 -0.22 0.00 0.01 0.00 0.00 42.46 40.64 3ag1 s ILE 48 CO 0.18 0.44 3.23 -0.81 0.00 0.00 0.00 174.94 177.99 3ag1 n PRO 49 N 4.41 1.92 -1.53 2.79 -0.04 -1.26 -4.92 135.00 136.37 3ag1 n PRO 49 Ca -0.18 -0.99 -0.48 0.00 -0.04 0.00 0.00 63.50 61.81 3ag1 n PRO 49 Cb 0.51 -2.02 -0.03 0.00 -0.04 0.00 0.00 33.50 31.92 3ag1 n PRO 49 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3ag1 n TYR 50 N 2.67 0.77 0.17 0.54 4.01 -1.26 -4.91 117.16 119.14 3ag1 n TYR 50 Ca 0.41 0.79 0.11 0.00 -0.16 0.00 0.00 57.90 59.06 3ag1 n TYR 50 Cb 0.76 -2.17 0.09 0.00 -0.31 0.00 0.00 39.34 37.71 3ag1 n TYR 50 CO 0.00 0.00 0.00 0.45 -0.46 0.00 0.00 176.86 176.85 3ag1 h HIS 51 N 2.20 0.00 -0.05 -0.72 3.86 -1.99 -3.06 115.15 115.39 3ag1 h HIS 51 Ca -0.38 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 58.83 3ag1 h HIS 51 Cb 1.37 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.84 3ag1 h HIS 51 CO 0.49 0.02 0.00 -2.39 0.86 0.00 0.00 177.93 176.90 3ag1 n HIS 52 N -2.93 0.06 -4.44 2.45 1.44 -1.26 -4.86 115.22 105.67 3ag1 n HIS 52 Ca 0.02 -0.03 -0.22 0.00 -2.01 0.00 0.00 57.72 55.48 3ag1 n HIS 52 Cb 0.55 0.00 -0.10 0.00 0.12 0.00 0.00 29.99 30.55 3ag1 n HIS 52 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 3ag1 s LEU 53 N -1.66 2.47 -1.37 2.39 1.43 -1.16 -4.79 118.68 115.99 3ag1 s LEU 53 Ca 0.32 -1.23 -0.03 0.00 -1.03 0.00 0.00 54.13 52.17 3ag1 s LEU 53 Cb 0.16 -0.63 0.02 0.00 0.03 0.00 0.00 46.19 45.77 3ag1 s LEU 53 CO 0.26 -0.38 0.71 0.54 0.23 0.00 0.00 176.35 177.70 3ag1 n ARG 54 N -0.62 -4.72 -2.27 1.70 3.00 -1.26 -4.89 116.66 107.59 3ag1 n ARG 54 Ca -0.05 0.57 -0.41 0.00 -0.01 0.00 0.00 57.85 57.95 3ag1 n ARG 54 Cb 0.64 -5.12 -0.03 0.00 0.00 0.00 0.00 32.46 27.95 3ag1 n ARG 54 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.63 178.05 3ag1 s ILE 55 N -3.64 3.28 -0.36 0.55 -1.09 -1.26 -4.77 121.20 113.91 3ag1 s ILE 55 Ca 0.14 1.10 0.00 0.00 -2.23 0.00 0.00 60.65 59.66 3ag1 s ILE 55 Cb -0.07 -3.70 0.13 0.00 -1.58 0.00 0.00 42.46 37.24 3ag1 s ILE 55 CO 0.83 0.18 0.20 -0.13 -1.23 0.00 0.00 174.94 174.80 3ag1 s ARG 56 N -0.41 0.67 -0.02 2.79 1.81 -1.26 -4.94 118.95 117.58 3ag1 s ARG 56 Ca 0.54 -1.38 0.21 0.00 -1.72 0.00 0.00 55.73 53.38 3ag1 s ARG 56 Cb -0.35 -1.52 -0.29 0.00 -0.45 0.00 0.00 34.95 32.33 3ag1 s ARG 56 CO 0.39 -1.17 0.60 0.25 -0.68 0.00 0.00 175.30 174.69 3ag1 n THR 57 N 4.09 0.00 -3.70 0.02 -2.24 -1.26 -4.93 114.28 106.27 3ag1 n THR 57 Ca 0.09 -0.33 -0.14 0.00 -2.27 0.00 0.00 64.05 61.40 3ag1 n THR 57 Cb 0.37 0.35 -0.08 0.00 -2.10 0.00 0.00 70.33 68.86 3ag1 n THR 57 CO 0.00 0.00 0.00 -0.75 -0.57 0.00 0.00 175.07 173.75 3ag1 s LYS 58 N -3.29 0.69 0.60 -0.78 2.20 -1.26 -5.15 119.74 112.75 3ag1 s LYS 58 Ca -0.03 0.26 -0.17 0.00 -0.36 0.00 0.00 55.97 55.68 3ag1 s LYS 58 Cb 0.14 0.32 -0.03 0.00 -1.51 0.00 0.00 37.83 36.75 3ag1 s LYS 58 CO 0.87 -0.16 1.11 -1.25 -0.36 0.00 0.00 175.35 175.56 3ag1 s PRO 59 N -0.61 3.09 0.68 4.03 0.04 -1.26 -4.98 135.00 135.99 3ag1 s PRO 59 Ca -0.07 1.47 -0.14 0.00 0.04 0.00 0.00 61.00 62.30 3ag1 s PRO 59 Cb -0.03 -1.98 0.01 0.00 0.04 0.00 0.00 34.50 32.54 3ag1 s PRO 59 CO 0.04 -1.03 1.11 -0.06 0.04 0.00 0.00 177.00 177.09 3ag1 s PHE 60 N -2.09 2.60 -0.30 0.56 0.40 -0.37 -4.91 117.98 113.87 3ag1 s PHE 60 Ca 0.69 1.55 0.02 0.00 -0.60 0.00 0.00 56.93 58.60 3ag1 s PHE 60 Cb -0.22 -3.15 0.26 0.00 0.51 0.00 0.00 43.02 40.43 3ag1 s PHE 60 CO 0.34 -1.72 1.25 0.43 0.70 0.00 0.00 175.22 176.22 3ag1 n SER 61 N -2.64 3.15 -3.90 1.36 7.64 -1.26 -3.95 113.62 114.01 3ag1 n SER 61 Ca 0.10 -2.53 -0.09 0.00 1.01 0.00 0.00 58.87 57.36 3ag1 n SER 61 Cb 0.52 -0.61 -0.06 0.00 -1.01 0.00 0.00 64.21 63.05 3ag1 n SER 61 CO 0.00 0.00 0.00 -1.66 -3.01 0.00 0.00 175.04 170.37 3ag1 s TRP 62 N -1.32 0.24 0.00 1.43 -2.14 -1.26 -5.04 118.94 110.85 3ag1 s TRP 62 Ca 0.21 -0.60 0.00 0.00 2.66 0.00 0.00 56.10 58.37 3ag1 s TRP 62 Cb 0.17 0.10 0.00 0.00 -3.10 0.00 0.00 33.47 30.64 3ag1 s TRP 62 CO 0.04 -0.80 0.00 0.41 -2.66 0.00 0.00 176.95 173.94 3ag1 n GLY 63 N -0.27 3.09 0.76 3.67 0.00 -1.26 -1.30 105.19 109.88 3ag1 n GLY 63 Ca -0.08 -0.31 0.08 0.00 0.00 0.00 0.00 46.02 45.72 3ag1 n GLY 63 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3ag1 n ASP 64 N 2.09 2.23 0.00 1.61 5.75 -1.26 -4.90 116.55 122.06 3ag1 n ASP 64 Ca 0.00 -1.92 0.00 0.00 -0.01 0.00 0.00 54.79 52.86 3ag1 n ASP 64 Cb 0.00 -0.24 0.00 0.00 -1.03 0.00 0.00 41.12 39.85 3ag1 n ASP 64 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3ag1 n GLY 65 N 1.20 1.31 0.00 6.12 0.00 -0.42 -4.85 105.19 108.56 3ag1 n GLY 65 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.17 3ag1 n GLY 65 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3ag1 n ASN 66 N 0.00 0.87 -4.31 1.61 5.15 -1.26 -1.23 115.26 116.09 3ag1 n ASN 66 Ca 0.00 -1.09 -0.32 0.00 -0.60 0.00 0.00 54.58 52.57 3ag1 n ASN 66 Cb 0.00 0.00 -0.16 0.00 -0.53 0.00 0.00 39.78 39.09 3ag1 n ASN 66 CO 0.00 0.00 0.00 -1.00 1.40 0.00 0.00 177.26 177.66 3ag1 s HIS 67 N -0.09 2.66 1.03 1.20 3.76 -1.26 -4.87 115.29 117.72 3ag1 s HIS 67 Ca 0.00 -0.78 -0.14 0.00 -0.15 0.00 0.00 55.06 53.99 3ag1 s HIS 67 Cb 0.00 -1.75 0.20 0.00 1.11 0.00 0.00 32.58 32.15 3ag1 s HIS 67 CO 0.00 -0.27 1.10 0.95 -0.85 0.00 0.00 174.74 175.68 3ag1 s THR 68 N 0.21 1.94 0.17 1.30 -4.23 -1.26 -4.93 115.64 108.85 3ag1 s THR 68 Ca -0.12 0.00 -0.06 0.00 -1.18 0.00 0.00 61.69 60.33 3ag1 s THR 68 Cb -0.16 -2.53 -0.06 0.00 1.34 0.00 0.00 72.50 71.09 3ag1 s THR 68 CO 0.06 0.00 1.48 0.15 -0.54 0.00 0.00 174.62 175.78 3ag1 h PHE 69 N -1.98 0.84 -0.94 3.99 3.04 -2.00 -2.78 116.94 117.10 3ag1 h PHE 69 Ca -0.53 -0.29 -0.59 0.00 3.98 0.00 0.00 57.97 60.54 3ag1 h PHE 69 Cb 1.33 -0.16 -0.40 0.00 2.56 0.00 0.00 35.95 39.28 3ag1 h PHE 69 CO -0.11 1.05 -0.42 1.19 -2.02 0.00 0.00 178.31 178.00 3ag1 n PHE 70 N -3.98 2.94 -1.68 0.41 3.01 -1.26 -5.05 117.46 111.84 3ag1 n PHE 70 Ca -0.03 -2.49 -0.51 0.00 1.01 0.00 0.00 57.45 55.43 3ag1 n PHE 70 Cb 0.60 -0.55 -0.05 0.00 -0.01 0.00 0.00 39.48 39.47 3ag1 n PHE 70 CO 0.00 0.00 0.00 1.58 1.01 0.00 0.00 176.76 179.35 3ag1 n HIS 71 N -0.71 2.20 -3.96 1.38 -0.00 -1.05 -4.98 115.22 108.10 3ag1 n HIS 71 Ca 0.47 0.21 -0.34 0.00 0.46 0.00 0.00 57.72 58.52 3ag1 n HIS 71 Cb 0.84 -2.57 -0.14 0.00 -0.12 0.00 0.00 29.99 28.00 3ag1 n HIS 71 CO 0.00 0.00 0.00 1.21 0.46 0.00 0.00 176.34 178.01 3ag1 s ASN 72 N 3.26 4.76 0.53 0.26 3.84 -1.26 -4.99 114.94 121.33 3ag1 s ASN 72 Ca 0.92 -1.45 0.29 0.00 0.21 0.00 0.00 52.86 52.83 3ag1 s ASN 72 Cb -0.80 -1.66 1.43 0.00 -0.55 0.00 0.00 41.25 39.67 3ag1 s ASN 72 CO 0.53 -0.27 1.93 -0.65 -2.79 0.00 0.00 177.10 175.85 3ag1 h PRO 73 N 7.89 0.02 -0.08 0.43 0.11 -1.94 0.19 132.00 138.63 3ag1 h PRO 73 Ca -0.18 -0.00 -0.13 0.00 0.11 0.00 0.00 66.00 65.79 3ag1 h PRO 73 Cb 1.05 -0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.14 3ag1 h PRO 73 CO 0.52 0.01 -0.54 -0.09 -0.21 0.00 0.00 178.00 177.69 3ag1 h ARG 74 N 0.02 0.22 0.00 1.05 1.12 -1.94 -3.37 114.38 111.48 3ag1 h ARG 74 Ca 0.37 -0.14 0.00 0.00 -1.11 0.00 0.00 59.98 59.10 3ag1 h ARG 74 Cb 1.44 0.01 0.00 0.00 -0.01 0.00 0.00 29.97 31.41 3ag1 h ARG 74 CO -0.01 0.71 0.00 1.33 -3.11 0.00 0.00 179.97 178.89 3ag1 n VAL 75 N -3.92 0.00 -3.81 0.20 0.24 -0.18 -4.88 118.33 105.99 3ag1 n VAL 75 Ca -0.02 -0.37 -0.37 0.00 -2.04 0.00 0.00 64.34 61.54 3ag1 n VAL 75 Cb 0.57 1.01 -0.13 0.00 -1.47 0.00 0.00 33.84 33.83 3ag1 n VAL 75 CO 0.00 0.00 0.00 0.20 -2.14 0.00 0.00 176.83 174.89 3ag1 s ASN 76 N -0.71 5.16 0.52 -1.34 0.01 0.49 -4.99 114.94 114.08 3ag1 s ASN 76 Ca 0.00 -1.36 -0.21 0.00 -0.71 0.00 0.00 52.86 50.58 3ag1 s ASN 76 Cb 0.00 -1.81 -0.06 0.00 0.41 0.00 0.00 41.25 39.79 3ag1 s ASN 76 CO 0.00 -0.35 1.14 -2.16 -1.51 0.00 0.00 177.10 174.22 3ag1 s PRO 77 N 1.30 3.49 1.00 -0.60 0.04 -1.26 -4.65 135.00 134.33 3ag1 s PRO 77 Ca -0.01 1.66 -0.16 0.00 0.04 0.00 0.00 61.00 62.53 3ag1 s PRO 77 Cb -0.20 -2.14 0.20 0.00 0.04 0.00 0.00 34.50 32.40 3ag1 s PRO 77 CO 0.00 -0.74 1.23 -0.51 0.04 0.00 0.00 177.00 177.01 3ag1 s LEU 78 N -3.54 2.08 0.54 -3.56 1.43 -0.41 -4.88 118.68 110.34 3ag1 s LEU 78 Ca 0.70 0.52 0.25 0.00 -1.03 0.00 0.00 54.13 54.57 3ag1 s LEU 78 Cb -0.25 -2.58 1.42 0.00 0.03 0.00 0.00 46.19 44.81 3ag1 s LEU 78 CO 0.29 -2.96 2.03 -0.65 0.23 0.00 0.00 176.35 175.28 3ag1 h PRO 79 N -1.79 0.00 -0.24 1.29 0.11 -1.89 -2.02 132.00 127.46 3ag1 h PRO 79 Ca -0.46 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.65 3ag1 h PRO 79 Cb 1.27 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.38 3ag1 h PRO 79 CO 0.44 0.00 0.00 0.25 -0.21 0.00 0.00 178.00 178.48 3ag1 n THR 80 N -4.29 0.31 0.00 -1.15 -2.24 -1.26 -4.89 114.28 100.76 3ag1 n THR 80 Ca 0.07 -0.40 0.00 0.00 -2.27 0.00 0.00 64.05 61.45 3ag1 n THR 80 Cb 0.50 0.32 0.00 0.00 -2.10 0.00 0.00 70.33 69.05 3ag1 n THR 80 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3ag1 n GLY 81 N 1.11 -0.86 3.76 3.38 0.00 -0.76 -5.04 105.19 106.78 3ag1 n GLY 81 Ca 0.15 -2.25 -0.38 0.00 0.00 0.00 0.00 46.02 43.54 3ag1 n GLY 81 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3ag1 s TYR 82 N -0.77 2.47 0.56 1.61 2.02 -1.26 -1.28 117.35 120.69 3ag1 s TYR 82 Ca 0.00 1.44 -0.17 0.00 -0.37 0.00 0.00 57.07 57.97 3ag1 s TYR 82 Cb 0.00 -3.63 -0.05 0.00 -0.40 0.00 0.00 41.96 37.87 3ag1 s TYR 82 CO 0.00 -2.40 1.04 -1.21 -1.57 0.00 0.00 175.55 171.41 3ag1 s GLU 83 N -2.91 3.50 0.00 -0.62 2.02 -1.26 -4.89 118.70 114.54 3ag1 s GLU 83 Ca 0.70 1.20 0.00 0.00 0.02 0.00 0.00 54.97 56.89 3ag1 s GLU 83 Cb -0.36 -2.06 0.00 0.00 0.10 0.00 0.00 34.13 31.82 3ag1 s GLU 83 CO 0.42 -0.66 0.37 1.63 0.02 0.00 0.00 175.26 177.04