#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ag4 n SER 2 N 0.00 1.38 0.00 0.00 2.88 -1.26 -5.09 113.62 111.52 3ag4 n SER 2 Ca 0.00 -2.11 0.00 0.00 -1.33 0.00 0.00 58.87 55.43 3ag4 n SER 2 Cb 0.00 -0.15 0.00 0.00 -0.75 0.00 0.00 64.21 63.31 3ag4 n SER 2 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3ag4 n ALA 3 N -0.58 0.00 0.00 -1.46 0.00 -1.26 -4.42 120.51 112.78 3ag4 n ALA 3 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.49 3ag4 n ALA 3 Cb 0.48 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.93 3ag4 n ALA 3 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3ag4 n ALA 4 N 1.59 0.00 -3.00 0.00 0.00 -1.26 -5.16 120.51 112.68 3ag4 n ALA 4 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3ag4 n ALA 4 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3ag4 n ALA 4 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3ag4 n LYS 5 N 0.00 0.16 0.00 0.00 5.02 -1.26 -5.17 118.16 116.91 3ag4 n LYS 5 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 3ag4 n LYS 5 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.01 3ag4 n LYS 5 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3ag4 n GLY 6 N 1.72 -1.88 0.00 0.72 0.00 -1.26 -5.12 105.19 99.36 3ag4 n GLY 6 Ca 0.00 0.51 0.00 0.00 0.00 0.00 0.00 46.02 46.53 3ag4 n GLY 6 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3ag4 n ASP 7 N -1.88 0.00 0.00 1.61 -0.08 -1.26 -4.82 116.55 110.12 3ag4 n ASP 7 Ca 0.00 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.28 3ag4 n ASP 7 Cb 0.00 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.46 3ag4 n ASP 7 CO 0.00 0.00 0.00 1.41 0.12 0.00 0.00 177.20 178.73 3ag4 n HIS 8 N 0.00 0.00 0.00 -0.67 8.25 -1.26 -4.78 115.22 116.76 3ag4 n HIS 8 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 3ag4 n HIS 8 Cb 0.00 -0.71 0.00 0.00 1.12 0.00 0.00 29.99 30.40 3ag4 n HIS 8 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3ag4 n GLY 9 N -0.26 -3.11 0.00 -1.41 0.00 -1.26 -5.14 105.19 94.01 3ag4 n GLY 9 Ca 0.00 0.56 0.00 0.00 0.00 0.00 0.00 46.02 46.58 3ag4 n GLY 9 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3ag4 n GLY 10 N -1.00 4.30 0.00 -0.02 0.00 -1.26 -5.31 105.19 101.90 3ag4 n GLY 10 Ca 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 46.02 45.36 3ag4 n GLY 10 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3ag4 n GLY 12 N 2.18 0.60 0.37 -0.02 0.00 -1.26 -4.93 105.19 102.12 3ag4 n GLY 12 Ca 0.00 -1.68 0.06 0.00 0.00 0.00 0.00 46.02 44.40 3ag4 n GLY 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ag4 h ALA 13 N 0.00 1.53 -0.47 4.61 0.00 -2.05 -2.35 119.26 120.52 3ag4 h ALA 13 Ca 0.00 -0.00 -0.12 0.00 0.00 0.00 0.00 54.91 54.79 3ag4 h ALA 13 Cb 0.00 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.54 3ag4 h ALA 13 CO 0.00 0.28 -0.17 -0.09 0.00 0.00 0.00 179.25 179.27 3ag4 h ARG 14 N 1.01 0.95 -0.06 0.00 2.43 -1.99 -0.13 114.38 116.60 3ag4 h ARG 14 Ca 0.45 -0.39 -0.00 0.00 -0.81 0.00 0.00 59.98 59.22 3ag4 h ARG 14 Cb 0.36 -0.04 -0.00 0.00 -0.42 0.00 0.00 29.97 29.87 3ag4 h ARG 14 CO -0.20 1.05 0.02 1.15 -1.51 0.00 0.00 179.97 180.48 3ag4 h THR 15 N 0.80 1.17 -0.08 0.20 2.02 -1.85 -0.45 112.91 114.71 3ag4 h THR 15 Ca 0.11 -0.51 -0.05 0.00 0.77 0.00 0.00 66.41 66.73 3ag4 h THR 15 Cb 0.74 1.41 -0.01 0.00 -1.74 0.00 0.00 68.15 68.54 3ag4 h THR 15 CO 0.06 0.14 -0.18 -0.50 0.37 0.00 0.00 175.52 175.41 3ag4 h TRP 16 N -0.10 0.13 -0.24 3.16 4.06 -1.18 0.61 115.95 122.40 3ag4 h TRP 16 Ca 0.02 -0.02 -0.17 0.00 2.06 0.00 0.00 58.89 60.78 3ag4 h TRP 16 Cb 0.21 -0.04 0.00 0.00 -1.00 0.00 0.00 29.16 28.34 3ag4 h TRP 16 CO -0.00 0.30 -0.53 -0.09 -3.56 0.00 0.00 178.44 174.56 3ag4 h ARG 17 N 0.12 0.78 -0.73 0.49 2.43 -0.98 0.81 114.38 117.30 3ag4 h ARG 17 Ca 0.02 -0.52 0.10 0.00 -0.81 0.00 0.00 59.98 58.77 3ag4 h ARG 17 Cb 0.39 0.07 -0.07 0.00 -0.42 0.00 0.00 29.97 29.94 3ag4 h ARG 17 CO 0.03 1.14 0.36 0.35 -1.51 0.00 0.00 179.97 180.34 3ag4 h PHE 18 N 0.52 0.64 -0.33 2.20 -0.00 -0.60 -0.84 116.94 118.53 3ag4 h PHE 18 Ca 0.00 0.03 -0.12 0.00 -0.00 0.00 0.00 57.97 57.88 3ag4 h PHE 18 Cb 1.14 -0.18 -0.01 0.00 -0.00 0.00 0.00 35.95 36.90 3ag4 h PHE 18 CO 0.08 0.22 -0.28 -0.07 -0.00 0.00 0.00 178.31 178.26 3ag4 h LEU 19 N 0.60 0.70 -0.25 0.59 3.38 -0.74 -0.22 115.31 119.37 3ag4 h LEU 19 Ca 0.36 -0.27 -0.03 0.00 0.09 0.00 0.00 57.88 58.04 3ag4 h LEU 19 Cb 0.40 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.95 3ag4 h LEU 19 CO -0.28 0.94 0.03 0.74 0.09 0.00 0.00 178.44 179.97 3ag4 h THR 20 N 0.59 1.23 0.00 0.22 2.02 0.17 -1.04 112.91 116.10 3ag4 h THR 20 Ca 0.07 -0.79 -0.09 0.00 0.77 0.00 0.00 66.41 66.38 3ag4 h THR 20 Cb 0.77 1.28 -0.01 0.00 -1.74 0.00 0.00 68.15 68.45 3ag4 h THR 20 CO 0.06 0.25 -0.69 -0.26 0.37 0.00 0.00 175.52 175.26 3ag4 h PHE 21 N 0.21 0.00 0.00 3.16 0.05 -1.21 0.12 116.94 119.27 3ag4 h PHE 21 Ca 0.07 0.00 -0.10 0.00 3.82 0.00 0.00 57.97 61.76 3ag4 h PHE 21 Cb 0.34 0.00 -0.02 0.00 2.00 0.00 0.00 35.95 38.27 3ag4 h PHE 21 CO 0.02 0.37 -1.86 0.41 -0.18 0.00 0.00 178.31 177.07 3ag4 n GLY 22 N 1.24 -1.09 1.49 -1.45 0.00 -0.10 -4.41 105.19 100.87 3ag4 n GLY 22 Ca -0.01 -0.38 0.00 0.00 0.00 0.00 0.00 46.02 45.63 3ag4 n GLY 22 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 3ag4 n LEU 23 N -2.52 0.30 0.15 0.99 7.94 -0.92 -4.79 117.00 118.14 3ag4 n LEU 23 Ca -0.11 0.19 -0.11 0.00 -1.11 0.00 0.00 56.01 54.87 3ag4 n LEU 23 Cb 0.73 0.01 -0.07 0.00 0.53 0.00 0.00 43.42 44.63 3ag4 n LEU 23 CO 0.44 -0.56 0.41 0.00 -1.11 0.00 0.00 177.39 176.57 3ag4 h ALA 24 N 0.00 -0.42 -0.49 1.96 0.00 -1.15 -1.65 119.26 117.51 3ag4 h ALA 24 Ca 0.00 -0.19 -0.06 0.00 0.00 0.00 0.00 54.91 54.66 3ag4 h ALA 24 Cb 0.21 0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 3ag4 h ALA 24 CO 0.00 -0.49 0.06 -0.07 0.00 0.00 0.00 179.25 178.75 3ag4 h LEU 25 N -0.92 0.72 -1.10 0.00 3.38 -0.99 -2.01 115.31 114.38 3ag4 h LEU 25 Ca -0.04 -0.15 -0.02 0.00 0.09 0.00 0.00 57.88 57.76 3ag4 h LEU 25 Cb 0.52 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 41.04 3ag4 h LEU 25 CO 0.07 0.75 0.34 -0.65 0.09 0.00 0.00 178.44 179.04 3ag4 h PRO 26 N 0.73 0.97 -0.72 1.13 0.11 -1.76 0.64 132.00 133.10 3ag4 h PRO 26 Ca 0.15 -0.12 0.05 0.00 0.11 0.00 0.00 66.00 66.19 3ag4 h PRO 26 Cb 0.36 -0.18 -0.05 0.00 0.11 0.00 0.00 31.00 31.23 3ag4 h PRO 26 CO 0.01 0.74 0.42 0.77 -0.21 0.00 0.00 178.00 179.73 3ag4 h SER 27 N 0.97 0.65 -0.44 -2.05 0.02 -0.91 0.13 113.55 111.91 3ag4 h SER 27 Ca 0.24 0.02 -0.08 0.00 -0.84 0.00 0.00 61.79 61.13 3ag4 h SER 27 Cb 0.08 -0.11 -0.01 0.00 0.14 0.00 0.00 62.40 62.49 3ag4 h SER 27 CO -0.03 0.42 -0.04 0.58 -1.14 0.00 0.00 176.83 176.62 3ag4 h VAL 28 N 0.78 1.27 -0.57 2.27 2.07 -0.63 0.11 116.25 121.56 3ag4 h VAL 28 Ca 0.31 -1.12 -0.02 0.00 0.82 0.00 0.00 66.70 66.69 3ag4 h VAL 28 Cb 0.15 1.10 -0.03 0.00 -1.52 0.00 0.00 31.29 30.99 3ag4 h VAL 28 CO -0.17 0.38 0.27 0.00 0.02 0.00 0.00 177.57 178.08 3ag4 h ALA 29 N 0.89 0.73 -0.25 1.67 0.00 -0.66 -0.65 119.26 120.99 3ag4 h ALA 29 Ca 0.12 -0.13 0.05 0.00 0.00 0.00 0.00 54.91 54.95 3ag4 h ALA 29 Cb 0.56 -0.22 -0.05 0.00 0.00 0.00 0.00 17.79 18.08 3ag4 h ALA 29 CO 0.03 0.29 -0.06 -0.07 0.00 0.00 0.00 179.25 179.44 3ag4 h LEU 30 N 0.77 -0.23 -1.38 0.00 3.38 -0.52 -2.33 115.31 115.00 3ag4 h LEU 30 Ca 0.19 0.07 -0.04 0.00 0.09 0.00 0.00 57.88 58.20 3ag4 h LEU 30 Cb 0.12 0.15 -0.02 0.00 0.09 0.00 0.00 40.66 41.01 3ag4 h LEU 30 CO -0.02 -0.08 0.02 0.00 0.09 0.00 0.00 178.44 178.44 3ag4 h THR 32 N 0.42 1.28 0.32 0.00 2.02 -0.93 0.57 112.91 116.60 3ag4 h THR 32 Ca 0.10 -1.38 -0.02 0.00 0.77 0.00 0.00 66.41 65.88 3ag4 h THR 32 Cb 0.25 1.56 0.00 0.00 -1.74 0.00 0.00 68.15 68.22 3ag4 h THR 32 CO 0.00 0.42 -0.15 0.25 0.37 0.00 0.00 175.52 176.41 3ag4 h LEU 33 N 0.25 -0.36 -1.69 2.58 7.12 -1.14 0.46 115.31 122.54 3ag4 h LEU 33 Ca 0.03 -0.13 0.20 0.00 0.13 0.00 0.00 57.88 58.11 3ag4 h LEU 33 Cb 0.73 0.09 -0.05 0.00 -0.53 0.00 0.00 40.66 40.90 3ag4 h LEU 33 CO 0.06 0.11 0.56 -1.13 -0.13 0.00 0.00 178.44 177.90 3ag4 h ASN 34 N -1.01 0.27 -0.00 1.25 -0.73 -1.19 -2.03 115.58 112.12 3ag4 h ASN 34 Ca -0.04 0.02 -0.01 0.00 1.87 0.00 0.00 56.30 58.14 3ag4 h ASN 34 Cb 0.47 -0.03 0.00 0.00 0.27 0.00 0.00 38.32 39.04 3ag4 h ASN 34 CO 0.07 0.12 -0.03 0.28 -0.37 0.00 0.00 177.43 177.49 3ag4 h SER 35 N 0.27 0.03 -0.67 1.15 0.02 -0.91 -3.04 113.55 110.40 3ag4 h SER 35 Ca 0.41 -0.73 -0.59 0.00 -0.84 0.00 0.00 61.79 60.04 3ag4 h SER 35 Cb 1.20 -0.01 -0.09 0.00 0.14 0.00 0.00 62.40 63.64 3ag4 h SER 35 CO -0.11 0.76 1.96 0.79 -1.14 0.00 0.00 176.83 179.09 3ag4 n TRP 36 N -4.71 1.96 0.20 3.45 5.03 0.15 -2.37 117.44 121.15 3ag4 n TRP 36 Ca -0.09 -2.52 0.00 0.00 3.03 0.00 0.00 57.50 57.92 3ag4 n TRP 36 Cb 0.38 -1.88 0.00 0.00 -1.03 0.00 0.00 31.31 28.78 3ag4 n TRP 36 CO 0.00 0.00 0.00 -0.11 -0.03 0.00 0.00 177.69 177.55 3ag4 n LEU 37 N 2.14 -3.57 0.00 -0.99 7.94 -1.22 -4.85 117.00 116.45 3ag4 n LEU 37 Ca 0.61 0.84 0.06 0.00 -1.11 0.00 0.00 56.01 56.41 3ag4 n LEU 37 Cb 0.40 3.39 0.33 0.00 0.53 0.00 0.00 43.42 48.07 3ag4 n LEU 37 CO 0.57 0.26 0.63 1.41 -1.11 0.00 0.00 177.39 179.15 3ag4 n HIS 38 N -3.37 0.00 0.00 1.96 8.25 -1.12 -4.72 115.22 116.22 3ag4 n HIS 38 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 3ag4 n HIS 38 Cb 0.00 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.11 3ag4 n HIS 38 CO 0.00 0.00 0.00 -1.13 0.64 0.00 0.00 176.34 175.85 3ag4 n SER 39 N -0.72 0.00 -0.07 0.41 3.41 -1.00 -4.99 113.62 110.67 3ag4 n SER 39 Ca 0.08 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.69 3ag4 n SER 39 Cb 0.04 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.99 3ag4 n SER 39 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3ag4 n GLY 40 N 1.70 0.00 3.51 5.00 0.00 -1.26 -4.67 105.19 109.47 3ag4 n GLY 40 Ca 0.00 0.00 -0.59 0.00 0.00 0.00 0.00 46.02 45.43 3ag4 n GLY 40 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 3ag4 n HIS 41 N 0.73 0.72 -3.39 1.61 8.25 -1.26 -4.98 115.22 116.91 3ag4 n HIS 41 Ca 0.00 1.04 -0.31 0.00 -0.26 0.00 0.00 57.72 58.19 3ag4 n HIS 41 Cb 0.00 -2.11 -0.05 0.00 1.12 0.00 0.00 29.99 28.95 3ag4 n HIS 41 CO 0.00 0.00 0.00 1.03 0.64 0.00 0.00 176.34 178.01 3ag4 s ARG 42 N 0.12 3.75 -0.39 -0.41 0.52 -1.26 -5.00 118.95 116.27 3ag4 s ARG 42 Ca 0.91 0.20 -0.27 0.00 -0.52 0.00 0.00 55.73 56.04 3ag4 s ARG 42 Cb -1.26 -2.65 -0.04 0.00 0.52 0.00 0.00 34.95 31.53 3ag4 s ARG 42 CO 0.57 0.29 2.05 -2.00 0.02 0.00 0.00 175.30 176.23 3ag4 s GLU 43 N -3.03 2.87 0.18 3.54 -6.30 -1.26 -4.94 118.70 109.75 3ag4 s GLU 43 Ca 0.46 1.41 -0.33 0.00 -2.50 0.00 0.00 54.97 54.02 3ag4 s GLU 43 Cb -0.11 -4.36 -0.15 0.00 0.00 0.00 0.00 34.13 29.51 3ag4 s GLU 43 CO 0.24 -2.41 1.32 2.89 0.02 0.00 0.00 175.26 177.32 3ag4 n ARG 44 N 8.79 1.57 -1.87 4.30 1.85 -1.26 -4.97 116.66 125.07 3ag4 n ARG 44 Ca 0.27 0.56 -0.31 0.00 -1.00 0.00 0.00 57.85 57.37 3ag4 n ARG 44 Cb 0.49 -2.17 0.02 0.00 -1.05 0.00 0.00 32.46 29.75 3ag4 n ARG 44 CO 0.00 0.00 0.00 -1.25 -0.01 0.00 0.00 177.63 176.37 3ag4 s PRO 45 N -0.08 3.34 0.45 2.89 0.04 -1.26 -4.98 135.00 135.40 3ag4 s PRO 45 Ca 0.74 0.95 -0.23 0.00 0.04 0.00 0.00 61.00 62.50 3ag4 s PRO 45 Cb -0.78 -2.04 -0.10 0.00 0.04 0.00 0.00 34.50 31.62 3ag4 s PRO 45 CO 0.49 -0.77 0.99 0.00 0.04 0.00 0.00 177.00 177.74 3ag4 n ALA 46 N -2.58 0.16 -2.63 8.56 0.00 -1.26 -4.92 120.51 117.85 3ag4 n ALA 46 Ca 0.07 0.18 -0.42 0.00 0.00 0.00 0.00 53.44 53.28 3ag4 n ALA 46 Cb 0.54 -2.08 -0.03 0.00 0.00 0.00 0.00 19.45 17.88 3ag4 n ALA 46 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.50 177.62 3ag4 s PHE 47 N -1.33 3.59 -0.09 0.00 2.19 -1.26 -5.05 117.98 116.02 3ag4 s PHE 47 Ca 0.65 1.58 0.00 0.00 0.33 0.00 0.00 56.93 59.50 3ag4 s PHE 47 Cb -0.53 -3.21 0.02 0.00 -1.31 0.00 0.00 43.02 38.00 3ag4 s PHE 47 CO 0.55 -0.38 -0.08 0.42 1.83 0.00 0.00 175.22 177.56 3ag4 s ILE 48 N 1.07 0.98 0.00 3.12 1.01 -1.26 -5.06 121.20 121.07 3ag4 s ILE 48 Ca 0.54 -0.31 -0.03 0.00 0.00 0.00 0.00 60.65 60.85 3ag4 s ILE 48 Cb -0.23 -0.98 -0.15 0.00 0.01 0.00 0.00 42.46 41.11 3ag4 s ILE 48 CO 0.28 0.35 2.21 -0.81 0.00 0.00 0.00 174.94 176.96 3ag4 n PRO 49 N 4.58 1.10 -1.53 2.79 -0.05 -1.26 -4.94 135.00 135.69 3ag4 n PRO 49 Ca -0.16 -0.54 -0.46 0.00 -0.05 0.00 0.00 63.50 62.29 3ag4 n PRO 49 Cb 0.51 -1.76 -0.02 0.00 -0.05 0.00 0.00 33.50 32.18 3ag4 n PRO 49 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 175.50 176.11 3ag4 n TYR 50 N 2.68 0.68 0.96 0.54 4.01 -1.26 -4.88 117.16 119.88 3ag4 n TYR 50 Ca 0.23 0.79 0.13 0.00 -0.16 0.00 0.00 57.90 58.89 3ag4 n TYR 50 Cb 0.51 -2.15 0.35 0.00 -0.31 0.00 0.00 39.34 37.73 3ag4 n TYR 50 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12 3ag4 n HIS 51 N 0.20 0.06 1.33 -0.72 8.25 -1.26 -3.35 115.22 119.73 3ag4 n HIS 51 Ca 0.13 0.02 0.13 0.00 -0.26 0.00 0.00 57.72 57.74 3ag4 n HIS 51 Cb 0.29 -0.37 0.38 0.00 1.12 0.00 0.00 29.99 31.42 3ag4 n HIS 51 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 3ag4 n HIS 52 N -1.57 0.01 -4.51 4.41 1.44 -1.26 -4.89 115.22 108.85 3ag4 n HIS 52 Ca 0.06 -0.00 -0.24 0.00 -2.01 0.00 0.00 57.72 55.52 3ag4 n HIS 52 Cb 0.35 0.00 -0.11 0.00 0.12 0.00 0.00 29.99 30.35 3ag4 n HIS 52 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 3ag4 s LEU 53 N -1.99 2.62 -1.39 2.39 1.43 -1.21 -4.78 118.68 115.74 3ag4 s LEU 53 Ca 0.35 -1.25 -0.03 0.00 -1.03 0.00 0.00 54.13 52.17 3ag4 s LEU 53 Cb 0.21 -0.79 0.02 0.00 0.03 0.00 0.00 46.19 45.65 3ag4 s LEU 53 CO 0.32 -0.34 0.67 0.54 0.23 0.00 0.00 176.35 177.77 3ag4 n ARG 54 N -0.75 -4.48 -2.35 1.70 3.00 -1.26 -4.85 116.66 107.67 3ag4 n ARG 54 Ca -0.05 0.55 -0.40 0.00 -0.01 0.00 0.00 57.85 57.93 3ag4 n ARG 54 Cb 0.64 -5.04 -0.04 0.00 0.00 0.00 0.00 32.46 28.03 3ag4 n ARG 54 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.63 178.05 3ag4 s ILE 55 N -3.68 3.25 -0.27 0.55 -1.09 -1.26 -4.74 121.20 113.96 3ag4 s ILE 55 Ca 0.13 1.24 -0.03 0.00 -2.23 0.00 0.00 60.65 59.76 3ag4 s ILE 55 Cb -0.07 -3.79 0.10 0.00 -1.58 0.00 0.00 42.46 37.13 3ag4 s ILE 55 CO 0.84 0.29 0.16 -0.13 -1.23 0.00 0.00 174.94 174.87 3ag4 s ARG 56 N -1.44 0.20 -0.00 2.79 1.81 -1.26 -4.94 118.95 116.10 3ag4 s ARG 56 Ca 0.47 -0.33 0.11 0.00 -1.72 0.00 0.00 55.73 54.26 3ag4 s ARG 56 Cb -0.34 -1.16 -0.13 0.00 -0.45 0.00 0.00 34.95 32.87 3ag4 s ARG 56 CO 0.44 -0.94 0.42 0.25 -0.68 0.00 0.00 175.30 174.79 3ag4 n THR 57 N 5.27 0.00 -3.63 0.02 -2.24 -1.26 -4.98 114.28 107.46 3ag4 n THR 57 Ca -0.05 -0.25 -0.13 0.00 -2.27 0.00 0.00 64.05 61.35 3ag4 n THR 57 Cb 0.44 0.87 -0.07 0.00 -2.10 0.00 0.00 70.33 69.48 3ag4 n THR 57 CO 0.00 0.00 0.00 -0.75 -0.57 0.00 0.00 175.07 173.75 3ag4 s LYS 58 N -2.15 0.77 0.36 -0.78 2.20 -1.26 -5.14 119.74 113.74 3ag4 s LYS 58 Ca 0.03 0.94 -0.28 0.00 -0.36 0.00 0.00 55.97 56.30 3ag4 s LYS 58 Cb 0.08 0.36 -0.10 0.00 -1.51 0.00 0.00 37.83 36.66 3ag4 s LYS 58 CO 0.45 -0.10 1.33 -2.14 -0.36 0.00 0.00 175.35 174.53 3ag4 s PRO 59 N 0.44 4.19 0.53 4.03 0.02 -1.26 -4.97 135.00 137.98 3ag4 s PRO 59 Ca -0.00 2.24 -0.21 0.00 0.02 0.00 0.00 61.00 63.05 3ag4 s PRO 59 Cb -0.05 -2.95 -0.05 0.00 0.02 0.00 0.00 34.50 31.46 3ag4 s PRO 59 CO -0.02 -0.33 1.22 -0.06 -0.33 0.00 0.00 177.00 177.48 3ag4 s PHE 60 N -1.18 2.56 -0.18 6.54 0.40 -0.68 -4.90 117.98 120.55 3ag4 s PHE 60 Ca 0.52 1.50 0.01 0.00 -0.60 0.00 0.00 56.93 58.35 3ag4 s PHE 60 Cb -0.40 -3.49 0.22 0.00 0.51 0.00 0.00 43.02 39.86 3ag4 s PHE 60 CO 0.53 -2.05 1.50 0.43 0.70 0.00 0.00 175.22 176.33 3ag4 n SER 61 N -1.06 4.00 -3.97 1.36 7.64 -1.26 -3.96 113.62 116.37 3ag4 n SER 61 Ca 0.11 -2.66 -0.10 0.00 1.01 0.00 0.00 58.87 57.23 3ag4 n SER 61 Cb 0.48 -0.74 -0.06 0.00 -1.01 0.00 0.00 64.21 62.89 3ag4 n SER 61 CO 0.00 0.00 0.00 -1.66 -3.01 0.00 0.00 175.04 170.37 3ag4 s TRP 62 N -1.23 0.39 0.00 1.43 -2.14 -1.26 -5.05 118.94 111.08 3ag4 s TRP 62 Ca 0.21 -0.73 0.00 0.00 2.66 0.00 0.00 56.10 58.24 3ag4 s TRP 62 Cb 0.17 0.05 0.00 0.00 -3.10 0.00 0.00 33.47 30.60 3ag4 s TRP 62 CO 0.03 -0.85 0.00 0.41 -2.66 0.00 0.00 176.95 173.88 3ag4 n GLY 63 N -0.30 2.76 0.73 3.67 0.00 -1.26 -0.83 105.19 109.96 3ag4 n GLY 63 Ca -0.05 -0.40 0.08 0.00 0.00 0.00 0.00 46.02 45.65 3ag4 n GLY 63 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3ag4 n ASP 64 N 0.89 2.14 0.00 1.61 5.68 -1.26 -4.91 116.55 120.69 3ag4 n ASP 64 Ca 0.00 -1.92 0.00 0.00 -0.50 0.00 0.00 54.79 52.37 3ag4 n ASP 64 Cb 0.00 -0.23 0.00 0.00 -1.14 0.00 0.00 41.12 39.75 3ag4 n ASP 64 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3ag4 n GLY 65 N 1.17 0.85 0.00 6.12 0.00 -0.01 -4.82 105.19 108.50 3ag4 n GLY 65 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.17 3ag4 n GLY 65 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3ag4 n ASN 66 N 0.00 0.80 -4.55 1.61 5.15 -1.26 -1.68 115.26 115.33 3ag4 n ASN 66 Ca 0.00 -1.19 -0.34 0.00 -0.60 0.00 0.00 54.58 52.45 3ag4 n ASN 66 Cb 0.00 0.00 -0.12 0.00 -0.53 0.00 0.00 39.78 39.13 3ag4 n ASN 66 CO 0.00 0.00 0.00 -1.00 1.40 0.00 0.00 177.26 177.66 3ag4 s HIS 67 N -0.19 2.94 0.89 1.20 3.76 -1.26 -4.89 115.29 117.73 3ag4 s HIS 67 Ca 0.00 -0.07 -0.11 0.00 -0.15 0.00 0.00 55.06 54.73 3ag4 s HIS 67 Cb 0.00 -1.75 0.12 0.00 1.11 0.00 0.00 32.58 32.06 3ag4 s HIS 67 CO 0.00 0.24 1.09 0.95 -0.85 0.00 0.00 174.74 176.18 3ag4 s THR 68 N -0.57 2.70 0.23 1.30 -4.23 -1.26 -4.90 115.64 108.90 3ag4 s THR 68 Ca 0.09 0.23 -0.04 0.00 -1.18 0.00 0.00 61.69 60.78 3ag4 s THR 68 Cb -0.12 -2.73 0.07 0.00 1.34 0.00 0.00 72.50 71.06 3ag4 s THR 68 CO 0.02 -0.29 1.68 0.15 -0.54 0.00 0.00 174.62 175.64 3ag4 h PHE 69 N -1.51 0.92 -0.85 3.99 3.04 -2.00 -1.46 116.94 119.06 3ag4 h PHE 69 Ca -0.49 -0.17 -0.60 0.00 3.98 0.00 0.00 57.97 60.70 3ag4 h PHE 69 Cb 1.28 -0.24 -0.38 0.00 2.56 0.00 0.00 35.95 39.17 3ag4 h PHE 69 CO 0.43 0.89 -0.23 1.19 -2.02 0.00 0.00 178.31 178.57 3ag4 n PHE 70 N -4.16 2.93 -1.73 0.41 3.01 -1.26 -5.06 117.46 111.59 3ag4 n PHE 70 Ca 0.02 -2.51 -0.64 0.00 1.01 0.00 0.00 57.45 55.33 3ag4 n PHE 70 Cb 0.36 -0.72 -0.09 0.00 -0.01 0.00 0.00 39.48 39.02 3ag4 n PHE 70 CO 0.00 0.00 0.00 1.58 1.01 0.00 0.00 176.76 179.35 3ag4 n HIS 71 N -0.78 1.85 -3.72 1.38 -0.00 -0.55 -4.97 115.22 108.43 3ag4 n HIS 71 Ca 0.50 0.90 -0.38 0.00 0.46 0.00 0.00 57.72 59.21 3ag4 n HIS 71 Cb 0.86 -2.32 -0.11 0.00 -0.12 0.00 0.00 29.99 28.30 3ag4 n HIS 71 CO 0.00 0.00 0.00 1.21 0.46 0.00 0.00 176.34 178.01 3ag4 s ASN 72 N 3.12 5.37 0.32 0.26 3.84 -1.26 -5.00 114.94 121.59 3ag4 s ASN 72 Ca 1.02 -1.75 0.10 0.00 0.21 0.00 0.00 52.86 52.44 3ag4 s ASN 72 Cb -1.32 -1.88 0.90 0.00 -0.55 0.00 0.00 41.25 38.40 3ag4 s ASN 72 CO 0.75 -0.52 1.71 -0.65 -2.79 0.00 0.00 177.10 175.60 3ag4 h PRO 73 N 8.20 0.49 -0.69 0.43 0.11 -1.93 0.15 132.00 138.76 3ag4 h PRO 73 Ca -0.18 -0.03 0.12 0.00 0.11 0.00 0.00 66.00 66.02 3ag4 h PRO 73 Cb 1.06 -0.11 -0.09 0.00 0.11 0.00 0.00 31.00 31.98 3ag4 h PRO 73 CO 0.71 0.32 0.26 0.00 -0.21 0.00 0.00 178.00 179.09 3ag4 h ARG 74 N 0.50 0.41 0.00 1.05 2.47 -1.95 -3.36 114.38 113.51 3ag4 h ARG 74 Ca 0.65 -0.02 0.00 0.00 -1.26 0.00 0.00 59.98 59.35 3ag4 h ARG 74 Cb 1.29 -0.09 0.00 0.00 -1.65 0.00 0.00 29.97 29.52 3ag4 h ARG 74 CO -0.51 0.27 0.00 1.33 0.56 0.00 0.00 179.97 181.62 3ag4 n VAL 75 N -5.00 0.00 -3.66 2.04 0.24 -0.19 -4.94 118.33 106.81 3ag4 n VAL 75 Ca 0.12 -0.38 -0.39 0.00 -2.04 0.00 0.00 64.34 61.65 3ag4 n VAL 75 Cb 0.35 1.09 -0.10 0.00 -1.47 0.00 0.00 33.84 33.71 3ag4 n VAL 75 CO 0.00 0.00 0.00 0.20 -2.14 0.00 0.00 176.83 174.89 3ag4 s ASN 76 N -0.47 5.50 0.52 -1.34 0.01 0.36 -5.02 114.94 114.51 3ag4 s ASN 76 Ca 0.00 -1.85 -0.20 0.00 -0.71 0.00 0.00 52.86 50.10 3ag4 s ASN 76 Cb 0.00 -1.93 -0.07 0.00 0.41 0.00 0.00 41.25 39.66 3ag4 s ASN 76 CO 0.00 -0.59 1.11 -2.16 -1.51 0.00 0.00 177.10 173.94 3ag4 s PRO 77 N 1.29 3.50 0.88 -0.60 0.04 -1.26 -4.67 135.00 134.18 3ag4 s PRO 77 Ca 0.06 1.56 -0.12 0.00 0.04 0.00 0.00 61.00 62.53 3ag4 s PRO 77 Cb -0.24 -2.05 0.12 0.00 0.04 0.00 0.00 34.50 32.37 3ag4 s PRO 77 CO -0.01 -0.72 1.16 -0.51 0.04 0.00 0.00 177.00 176.95 3ag4 s LEU 78 N -3.67 2.20 0.55 -3.56 1.43 -0.51 -4.86 118.68 110.26 3ag4 s LEU 78 Ca 0.71 0.87 0.32 0.00 -1.03 0.00 0.00 54.13 54.99 3ag4 s LEU 78 Cb -0.22 -3.23 1.48 0.00 0.03 0.00 0.00 46.19 44.24 3ag4 s LEU 78 CO 0.25 -2.34 1.85 -0.65 0.23 0.00 0.00 176.35 175.69 3ag4 h PRO 79 N -1.36 0.00 -0.20 1.29 0.11 -1.90 -0.57 132.00 129.38 3ag4 h PRO 79 Ca -0.49 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.62 3ag4 h PRO 79 Cb 1.33 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.44 3ag4 h PRO 79 CO 0.62 0.00 0.00 0.25 -0.21 0.00 0.00 178.00 178.66 3ag4 n THR 80 N -4.09 0.24 0.00 -1.15 -2.24 -1.26 -4.85 114.28 100.92 3ag4 n THR 80 Ca 0.18 -0.55 0.00 0.00 -2.27 0.00 0.00 64.05 61.41 3ag4 n THR 80 Cb 0.99 1.01 0.00 0.00 -2.10 0.00 0.00 70.33 70.24 3ag4 n THR 80 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3ag4 n GLY 81 N 1.36 1.20 3.76 3.38 0.00 -0.22 -5.04 105.19 109.63 3ag4 n GLY 81 Ca 0.17 -2.27 -0.37 0.00 0.00 0.00 0.00 46.02 43.55 3ag4 n GLY 81 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3ag4 s TYR 82 N -1.18 2.57 0.59 1.61 2.02 -1.26 -1.42 117.35 120.28 3ag4 s TYR 82 Ca 0.00 1.48 -0.17 0.00 -0.37 0.00 0.00 57.07 58.02 3ag4 s TYR 82 Cb 0.00 -3.52 -0.04 0.00 -0.40 0.00 0.00 41.96 38.00 3ag4 s TYR 82 CO 0.00 -2.09 1.07 -1.21 -1.57 0.00 0.00 175.55 171.75 3ag4 s GLU 83 N -2.94 3.28 0.00 -0.62 2.02 -1.26 -4.89 118.70 114.28 3ag4 s GLU 83 Ca 0.70 1.32 0.00 0.00 0.02 0.00 0.00 54.97 57.00 3ag4 s GLU 83 Cb -0.32 -2.02 0.00 0.00 0.10 0.00 0.00 34.13 31.89 3ag4 s GLU 83 CO 0.38 -0.86 0.14 1.63 0.02 0.00 0.00 175.26 176.57