#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 0.22 0.00 0.00 7.64 -1.26 -5.08 113.62 115.14 3ag4 n SER 2 Ca 0.00 -0.58 0.00 0.00 1.01 0.00 0.00 58.87 59.30 3ag4 n SER 2 Cb 0.00 0.67 0.00 0.00 -1.01 0.00 0.00 64.21 63.87 3ag4 n SER 2 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3ag4 n ALA 3 N -0.67 0.00 0.00 -0.43 0.00 -1.26 -4.21 120.51 113.95 3ag4 n ALA 3 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3ag4 n ALA 3 Cb 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.46 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 0.02 0.00 -2.33 0.00 0.00 -1.26 -5.12 120.51 111.81 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 0.00 0.00 0.00 5.02 -1.26 -5.14 118.16 116.78 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 5.00 -2.00 0.00 0.72 0.00 -1.26 -5.14 105.19 102.51 3ag4 n GLY 6 Ca 0.00 0.66 0.00 0.00 0.00 0.00 0.00 46.02 46.68 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 0.00 0.00 0.00 1.61 -0.08 -1.26 -4.83 116.55 111.99 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 -0.05 0.00 -0.17 -0.67 8.25 -1.26 -4.68 115.22 116.64 3ag4 n HIS 8 Ca 0.00 0.00 -0.04 0.00 -0.26 0.00 0.00 57.72 57.42 3ag4 n HIS 8 Cb 0.00 -0.53 -0.04 0.00 1.12 0.00 0.00 29.99 30.54 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 -0.42 -2.04 0.00 -1.41 0.00 -1.26 -5.12 105.19 94.94 3ag4 n GLY 9 Ca 0.00 0.66 0.00 0.00 0.00 0.00 0.00 46.02 46.68 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 -1.10 4.74 0.00 -0.02 0.00 -1.26 -5.32 105.19 102.23 3ag4 n GLY 10 Ca 0.01 -0.62 0.00 0.00 0.00 0.00 0.00 46.02 45.41 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 0.00 1.67 0.32 -0.02 0.00 -1.26 -4.94 105.19 100.96 3ag4 n GLY 12 Ca 0.00 -1.32 0.10 0.00 0.00 0.00 0.00 46.02 44.80 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 1.41 -0.57 4.61 0.00 -2.05 -2.25 119.26 120.40 3ag4 h ALA 13 Ca 0.00 0.11 -0.05 0.00 0.00 0.00 0.00 54.91 54.96 3ag4 h ALA 13 Cb 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 3ag4 h ALA 13 CO 0.00 -0.16 0.15 -0.09 0.00 0.00 0.00 179.25 179.15 3ag4 h ARG 14 N 0.59 0.91 -0.19 0.00 2.43 -1.99 0.00 114.38 116.13 3ag4 h ARG 14 Ca 0.52 -0.21 -0.01 0.00 -0.81 0.00 0.00 59.98 59.46 3ag4 h ARG 14 Cb 0.83 -0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 30.25 3ag4 h ARG 14 CO -0.41 0.84 0.07 1.15 -1.51 0.00 0.00 179.97 180.10 3ag4 h THR 15 N 0.81 1.17 -0.55 0.20 2.02 -1.81 -0.37 112.91 114.39 3ag4 h THR 15 Ca 0.18 -0.52 -0.04 0.00 0.77 0.00 0.00 66.41 66.80 3ag4 h THR 15 Cb 0.33 1.16 -0.03 0.00 -1.74 0.00 0.00 68.15 67.88 3ag4 h THR 15 CO -0.00 0.16 0.18 -0.50 0.37 0.00 0.00 175.52 175.73 3ag4 h TRP 16 N 0.14 0.83 -0.26 3.16 4.06 -1.15 -0.57 115.95 122.16 3ag4 h TRP 16 Ca 0.06 -0.06 -0.12 0.00 2.06 0.00 0.00 58.89 60.84 3ag4 h TRP 16 Cb 0.19 -0.25 -0.01 0.00 -1.00 0.00 0.00 29.16 28.09 3ag4 h TRP 16 CO -0.01 0.67 -0.33 -0.09 -3.56 0.00 0.00 178.44 175.12 3ag4 h ARG 17 N 0.80 0.56 -0.62 0.49 2.43 -0.95 0.28 114.38 117.36 3ag4 h ARG 17 Ca 0.18 -0.25 -0.04 0.00 -0.81 0.00 0.00 59.98 59.06 3ag4 h ARG 17 Cb 0.22 -0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 29.73 3ag4 h ARG 17 CO -0.01 0.82 0.24 0.35 -1.51 0.00 0.00 179.97 179.86 3ag4 h PHE 18 N 0.48 0.92 -0.20 2.20 -0.00 -0.32 -1.74 116.94 118.28 3ag4 h PHE 18 Ca 0.05 -0.06 -0.17 0.00 -0.00 0.00 0.00 57.97 57.80 3ag4 h PHE 18 Cb 0.81 -0.28 -0.00 0.00 -0.00 0.00 0.00 35.95 36.47 3ag4 h PHE 18 CO 0.03 0.71 -0.57 -0.07 -0.00 0.00 0.00 178.31 178.41 3ag4 h LEU 19 N 0.90 0.69 0.24 0.59 3.38 -0.87 0.69 115.31 120.93 3ag4 h LEU 19 Ca 0.21 -0.38 0.00 0.00 0.09 0.00 0.00 57.88 57.80 3ag4 h LEU 19 Cb 0.19 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 40.72 3ag4 h LEU 19 CO -0.02 1.12 -0.23 0.74 0.09 0.00 0.00 178.44 180.14 3ag4 h THR 20 N 0.47 0.51 0.00 0.22 2.02 -0.52 0.14 112.91 115.75 3ag4 h THR 20 Ca 0.00 0.00 -0.14 0.00 0.77 0.00 0.00 66.41 67.05 3ag4 h THR 20 Cb 1.14 0.51 -0.02 0.00 -1.74 0.00 0.00 68.15 68.03 3ag4 h THR 20 CO 0.11 0.00 -0.96 -0.26 0.37 0.00 0.00 175.52 174.78 3ag4 h PHE 21 N -0.50 0.00 0.00 3.16 0.05 -1.36 0.85 116.94 119.15 3ag4 h PHE 21 Ca -0.01 0.00 0.00 0.00 3.82 0.00 0.00 57.97 61.78 3ag4 h PHE 21 Cb 0.46 0.00 0.00 0.00 2.00 0.00 0.00 35.95 38.41 3ag4 h PHE 21 CO -0.15 0.55 -1.39 0.41 -0.18 0.00 0.00 178.31 177.55 3ag4 n GLY 22 N 1.31 -1.22 1.48 -1.45 0.00 0.23 -4.28 105.19 101.26 3ag4 n GLY 22 Ca -0.04 -0.39 0.00 0.00 0.00 0.00 0.00 46.02 45.59 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 -2.32 0.23 -0.02 0.99 7.94 -0.62 -4.80 117.00 118.40 3ag4 n LEU 23 Ca -0.01 0.14 -0.12 0.00 -1.11 0.00 0.00 56.01 54.91 3ag4 n LEU 23 Cb 0.52 0.01 -0.08 0.00 0.53 0.00 0.00 43.42 44.41 3ag4 n LEU 23 CO 0.42 -0.47 0.73 0.00 -1.11 0.00 0.00 177.39 176.96 3ag4 h ALA 24 N 0.00 0.08 -0.07 1.96 0.00 -0.61 -1.52 119.26 119.10 3ag4 h ALA 24 Ca 0.00 -0.17 -0.19 0.00 0.00 0.00 0.00 54.91 54.55 3ag4 h ALA 24 Cb 0.30 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.08 3ag4 h ALA 24 CO 0.00 -0.24 -0.70 -0.07 0.00 0.00 0.00 179.25 178.24 3ag4 h LEU 25 N -0.18 0.74 -0.93 0.00 3.38 -1.06 -1.72 115.31 115.54 3ag4 h LEU 25 Ca 0.02 -0.68 0.19 0.00 0.09 0.00 0.00 57.88 57.49 3ag4 h LEU 25 Cb 0.34 -0.22 -0.11 0.00 0.09 0.00 0.00 40.66 40.76 3ag4 h LEU 25 CO 0.00 1.31 0.50 -0.65 0.09 0.00 0.00 178.44 179.70 3ag4 h PRO 26 N 0.23 0.60 -0.17 1.13 0.11 -1.74 0.36 132.00 132.52 3ag4 h PRO 26 Ca -0.07 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 66.01 3ag4 h PRO 26 Cb 1.35 -0.14 -0.01 0.00 0.11 0.00 0.00 31.00 32.32 3ag4 h PRO 26 CO 0.14 0.40 0.11 0.77 -0.21 0.00 0.00 178.00 179.21 3ag4 h SER 27 N 0.62 0.21 -0.88 -2.05 0.02 -0.83 -0.65 113.55 109.99 3ag4 h SER 27 Ca 0.54 -0.03 0.07 0.00 -0.84 0.00 0.00 61.79 61.53 3ag4 h SER 27 Cb 0.87 -0.05 -0.07 0.00 0.14 0.00 0.00 62.40 63.29 3ag4 h SER 27 CO -0.41 0.17 0.54 0.58 -1.14 0.00 0.00 176.83 176.57 3ag4 h VAL 28 N 0.22 1.01 -0.29 2.27 2.07 -0.81 0.38 116.25 121.10 3ag4 h VAL 28 Ca 0.06 -0.33 -0.02 0.00 0.82 0.00 0.00 66.70 67.23 3ag4 h VAL 28 Cb 0.00 -0.03 -0.01 0.00 -1.52 0.00 0.00 31.29 29.73 3ag4 h VAL 28 CO -0.01 0.17 0.09 0.00 0.02 0.00 0.00 177.57 177.84 3ag4 h ALA 29 N 1.43 0.38 0.18 1.67 0.00 -0.47 0.24 119.26 122.68 3ag4 h ALA 29 Ca 0.39 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.15 3ag4 h ALA 29 Cb 0.23 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 3ag4 h ALA 29 CO -0.19 0.02 -0.18 -0.07 0.00 0.00 0.00 179.25 178.83 3ag4 h LEU 30 N 0.31 -0.47 -1.29 0.00 3.38 -1.01 -1.66 115.31 114.56 3ag4 h LEU 30 Ca 0.09 0.05 0.15 0.00 0.09 0.00 0.00 57.88 58.26 3ag4 h LEU 30 Cb 0.25 0.16 -0.07 0.00 0.09 0.00 0.00 40.66 41.10 3ag4 h LEU 30 CO -0.00 -0.26 0.58 0.00 0.09 0.00 0.00 178.44 178.84 3ag4 h THR 32 N 0.66 1.22 0.61 0.00 2.02 0.04 -1.25 112.91 116.22 3ag4 h THR 32 Ca 0.46 -0.89 -0.03 0.00 0.77 0.00 0.00 66.41 66.72 3ag4 h THR 32 Cb 0.78 0.92 0.01 0.00 -1.74 0.00 0.00 68.15 68.12 3ag4 h THR 32 CO -0.21 0.31 -0.29 0.25 0.37 0.00 0.00 175.52 175.94 3ag4 h LEU 33 N 0.60 -0.70 -1.80 2.58 7.12 -0.77 0.10 115.31 122.45 3ag4 h LEU 33 Ca 0.12 0.02 0.18 0.00 0.13 0.00 0.00 57.88 58.34 3ag4 h LEU 33 Cb 0.39 0.18 -0.03 0.00 -0.53 0.00 0.00 40.66 40.67 3ag4 h LEU 33 CO 0.01 -0.38 0.65 -1.13 -0.13 0.00 0.00 178.44 177.46 3ag4 h ASN 34 N -1.05 0.00 0.03 1.25 -0.73 -1.10 -1.99 115.58 111.98 3ag4 h ASN 34 Ca -0.08 0.00 -0.12 0.00 1.87 0.00 0.00 56.30 57.97 3ag4 h ASN 34 Cb 0.63 0.00 -0.01 0.00 0.27 0.00 0.00 38.32 39.21 3ag4 h ASN 34 CO 0.14 0.00 -0.60 0.28 -0.37 0.00 0.00 177.43 176.88 3ag4 h SER 35 N 0.00 0.09 -0.35 1.15 0.02 -1.05 -3.16 113.55 110.25 3ag4 h SER 35 Ca 0.30 -0.84 -0.23 0.00 -0.84 0.00 0.00 61.79 60.18 3ag4 h SER 35 Cb 1.60 -0.03 -0.09 0.00 0.14 0.00 0.00 62.40 64.02 3ag4 h SER 35 CO -0.00 1.25 0.23 0.79 -1.14 0.00 0.00 176.83 177.96 3ag4 n TRP 36 N -4.43 0.97 0.00 3.45 5.03 0.33 -2.65 117.44 120.15 3ag4 n TRP 36 Ca -0.18 -1.64 0.00 0.00 3.03 0.00 0.00 57.50 58.70 3ag4 n TRP 36 Cb 0.62 -0.90 0.00 0.00 -1.03 0.00 0.00 31.31 30.00 3ag4 n TRP 36 CO 0.00 0.00 0.00 1.28 -0.03 0.00 0.00 177.69 178.94 3ag4 n LEU 37 N 0.89 0.00 -1.29 -0.99 4.32 -1.18 -4.78 117.00 113.97 3ag4 n LEU 37 Ca 0.23 0.00 -0.03 0.00 -0.02 0.00 0.00 56.01 56.19 3ag4 n LEU 37 Cb 0.57 0.08 0.12 0.00 -1.62 0.00 0.00 43.42 42.58 3ag4 n LEU 37 CO 0.24 -0.32 0.66 1.41 -1.22 0.00 0.00 177.39 178.17 3ag4 n HIS 38 N -2.13 1.06 -2.95 -1.77 8.25 -1.10 -4.90 115.22 111.67 3ag4 n HIS 38 Ca 0.00 -0.67 -0.20 0.00 -0.26 0.00 0.00 57.72 56.59 3ag4 n HIS 38 Cb 0.00 -0.40 0.06 0.00 1.12 0.00 0.00 29.99 30.77 3ag4 n HIS 38 CO 0.00 0.00 0.00 -1.54 0.64 0.00 0.00 176.34 175.44 3ag4 s SER 39 N -0.14 5.08 0.00 0.41 1.04 -1.08 -5.03 113.70 113.97 3ag4 s SER 39 Ca 0.23 -0.69 0.00 0.00 0.48 0.00 0.00 55.95 55.97 3ag4 s SER 39 Cb 0.18 0.08 0.00 0.00 0.10 0.00 0.00 66.02 66.38 3ag4 s SER 39 CO 0.06 -1.33 0.00 0.61 0.98 0.00 0.00 173.24 173.56 3ag4 n GLY 40 N -2.28 -0.00 3.72 7.32 0.00 -1.26 -5.01 105.19 107.69 3ag4 n GLY 40 Ca 0.14 -1.44 -0.42 0.00 0.00 0.00 0.00 46.02 44.31 3ag4 n GLY 40 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3ag4 s HIS 41 N -1.78 3.35 0.46 1.61 3.76 -1.26 -5.05 115.29 116.38 3ag4 s HIS 41 Ca 0.00 1.23 -0.08 0.00 -0.15 0.00 0.00 55.06 56.06 3ag4 s HIS 41 Cb 0.00 -3.52 -0.05 0.00 1.11 0.00 0.00 32.58 30.12 3ag4 s HIS 41 CO 0.00 -1.65 0.79 1.03 -0.85 0.00 0.00 174.74 174.06 3ag4 s ARG 42 N 0.54 3.64 -0.25 1.40 0.52 -1.26 -5.02 118.95 118.52 3ag4 s ARG 42 Ca 0.58 0.34 -0.29 0.00 -0.52 0.00 0.00 55.73 55.85 3ag4 s ARG 42 Cb -0.33 -2.36 -0.02 0.00 0.52 0.00 0.00 34.95 32.75 3ag4 s ARG 42 CO 0.33 -0.16 1.61 -2.00 0.02 0.00 0.00 175.30 175.10 3ag4 s GLU 43 N -4.40 3.74 0.48 3.54 -6.30 -1.26 -4.97 118.70 109.53 3ag4 s GLU 43 Ca 0.49 1.57 -0.23 0.00 -2.50 0.00 0.00 54.97 54.31 3ag4 s GLU 43 Cb -0.10 -4.05 -0.08 0.00 0.00 0.00 0.00 34.13 29.90 3ag4 s GLU 43 CO 0.40 -1.36 1.13 2.89 0.02 0.00 0.00 175.26 178.34 3ag4 n ARG 44 N 7.75 1.48 -3.02 4.30 1.85 -1.26 -4.96 116.66 122.80 3ag4 n ARG 44 Ca 0.19 0.54 -0.31 0.00 -1.00 0.00 0.00 57.85 57.27 3ag4 n ARG 44 Cb 0.46 -2.26 -0.04 0.00 -1.05 0.00 0.00 32.46 29.56 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 -2.38 3.84 -0.02 2.89 0.04 -1.26 -4.99 135.00 133.12 3ag4 s PRO 45 Ca 0.67 0.48 -0.40 0.00 0.04 0.00 0.00 61.00 61.78 3ag4 s PRO 45 Cb -0.49 -2.44 -0.20 0.00 0.04 0.00 0.00 34.50 31.42 3ag4 s PRO 45 CO 0.54 0.07 1.12 0.00 0.04 0.00 0.00 177.00 178.77 3ag4 n ALA 46 N -0.90 -3.29 -1.86 8.56 0.00 -1.26 -4.91 120.51 116.85 3ag4 n ALA 46 Ca 0.02 0.59 -0.42 0.00 0.00 0.00 0.00 53.44 53.63 3ag4 n ALA 46 Cb 0.54 -1.80 -0.02 0.00 0.00 0.00 0.00 19.45 18.16 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 0.22 2.97 -0.12 0.00 2.19 -1.26 -5.03 117.98 116.95 3ag4 s PHE 47 Ca 0.91 0.90 -0.02 0.00 0.33 0.00 0.00 56.93 59.05 3ag4 s PHE 47 Cb -1.25 -3.89 0.04 0.00 -1.31 0.00 0.00 43.02 36.61 3ag4 s PHE 47 CO 0.57 -3.00 0.02 0.42 1.83 0.00 0.00 175.22 175.07 3ag4 s ILE 48 N 0.21 0.37 -0.55 3.12 1.01 -1.26 -5.07 121.20 119.04 3ag4 s ILE 48 Ca 0.62 -0.13 -0.04 0.00 0.00 0.00 0.00 60.65 61.10 3ag4 s ILE 48 Cb -0.43 -0.70 -0.06 0.00 0.01 0.00 0.00 42.46 41.27 3ag4 s ILE 48 CO 0.42 0.04 1.92 -0.81 0.00 0.00 0.00 174.94 176.51 3ag4 n PRO 49 N 5.13 1.50 -1.61 2.79 -0.04 -1.26 -4.93 135.00 136.58 3ag4 n PRO 49 Ca -0.08 -1.06 -0.48 0.00 -0.04 0.00 0.00 63.50 61.85 3ag4 n PRO 49 Cb 0.49 -2.19 -0.04 0.00 -0.04 0.00 0.00 33.50 31.72 3ag4 n PRO 49 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3ag4 n TYR 50 N 3.92 1.58 1.70 0.54 4.01 -1.26 -4.88 117.16 122.76 3ag4 n TYR 50 Ca 0.32 0.60 0.15 0.00 -0.16 0.00 0.00 57.90 58.81 3ag4 n TYR 50 Cb 0.19 -2.34 0.76 0.00 -0.31 0.00 0.00 39.34 37.64 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 1.67 0.00 1.13 -0.72 8.25 -1.26 -3.13 115.22 121.16 3ag4 n HIS 51 Ca 0.14 0.00 0.13 0.00 -0.26 0.00 0.00 57.72 57.73 3ag4 n HIS 51 Cb 0.27 -0.07 0.21 0.00 1.12 0.00 0.00 29.99 31.52 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 -0.76 0.00 -4.59 4.41 1.44 -1.26 -4.91 115.22 109.55 3ag4 n HIS 52 Ca 0.20 0.00 -0.27 0.00 -2.01 0.00 0.00 57.72 55.64 3ag4 n HIS 52 Cb 0.21 -0.00 -0.10 0.00 0.12 0.00 0.00 29.99 30.23 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 -2.01 2.42 -1.33 2.39 1.43 -1.18 -4.80 118.68 115.60 3ag4 s LEU 53 Ca 0.30 -1.48 -0.16 0.00 -1.03 0.00 0.00 54.13 51.77 3ag4 s LEU 53 Cb 0.20 -0.60 0.01 0.00 0.03 0.00 0.00 46.19 45.84 3ag4 s LEU 53 CO 0.31 -0.65 0.47 0.54 0.23 0.00 0.00 176.35 177.25 3ag4 n ARG 54 N -0.94 -1.29 -2.31 1.70 3.00 -1.26 -4.83 116.66 110.73 3ag4 n ARG 54 Ca -0.07 0.22 -0.40 0.00 -0.01 0.00 0.00 57.85 57.58 3ag4 n ARG 54 Cb 0.67 -3.54 -0.03 0.00 0.00 0.00 0.00 32.46 29.55 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 -3.83 3.14 -0.36 0.55 -1.09 -1.26 -4.70 121.20 113.64 3ag4 s ILE 55 Ca 0.26 1.14 0.02 0.00 -2.23 0.00 0.00 60.65 59.83 3ag4 s ILE 55 Cb -0.12 -3.73 0.15 0.00 -1.58 0.00 0.00 42.46 37.18 3ag4 s ILE 55 CO 0.94 0.27 0.29 -0.13 -1.23 0.00 0.00 174.94 175.08 3ag4 s ARG 56 N -1.56 0.61 -0.01 2.79 1.81 -1.26 -4.90 118.95 116.43 3ag4 s ARG 56 Ca 0.47 -1.18 0.19 0.00 -1.72 0.00 0.00 55.73 53.49 3ag4 s ARG 56 Cb -0.36 -1.05 -0.25 0.00 -0.45 0.00 0.00 34.95 32.84 3ag4 s ARG 56 CO 0.46 -1.22 0.62 0.25 -0.68 0.00 0.00 175.30 174.74 3ag4 n THR 57 N 4.04 0.00 -3.64 0.02 -2.24 -1.26 -4.97 114.28 106.23 3ag4 n THR 57 Ca 0.13 -0.24 -0.14 0.00 -2.27 0.00 0.00 64.05 61.53 3ag4 n THR 57 Cb 0.41 0.56 -0.07 0.00 -2.10 0.00 0.00 70.33 69.12 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 -3.04 0.80 0.47 -0.78 2.20 -1.26 -5.13 119.74 113.01 3ag4 s LYS 58 Ca 0.00 0.90 -0.23 0.00 -0.36 0.00 0.00 55.97 56.28 3ag4 s LYS 58 Cb 0.13 0.39 -0.07 0.00 -1.51 0.00 0.00 37.83 36.77 3ag4 s LYS 58 CO 0.79 -0.11 1.25 -2.14 -0.36 0.00 0.00 175.35 174.78 3ag4 s PRO 59 N 0.26 3.65 0.78 4.03 0.02 -1.26 -4.96 135.00 137.52 3ag4 s PRO 59 Ca -0.01 1.99 -0.14 0.00 0.02 0.00 0.00 61.00 62.86 3ag4 s PRO 59 Cb -0.04 -2.46 0.06 0.00 0.02 0.00 0.00 34.50 32.07 3ag4 s PRO 59 CO 0.01 -0.70 1.15 1.19 -0.33 0.00 0.00 177.00 178.33 3ag4 n PHE 60 N -0.46 1.17 -0.32 6.54 3.01 -0.36 -4.90 117.46 122.15 3ag4 n PHE 60 Ca 0.07 0.40 -0.10 0.00 1.01 0.00 0.00 57.45 58.83 3ag4 n PHE 60 Cb 0.46 -2.11 0.04 0.00 -0.01 0.00 0.00 39.48 37.86 3ag4 n PHE 60 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 3ag4 n SER 61 N -2.81 4.84 -3.59 4.37 7.64 -1.26 -3.96 113.62 118.85 3ag4 n SER 61 Ca 0.14 -2.73 -0.11 0.00 1.01 0.00 0.00 58.87 57.18 3ag4 n SER 61 Cb 0.50 -0.87 -0.04 0.00 -1.01 0.00 0.00 64.21 62.79 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 -1.22 -0.29 0.00 1.43 -2.14 -1.26 -5.05 118.94 110.41 3ag4 s TRP 62 Ca 0.21 -0.01 0.00 0.00 2.66 0.00 0.00 56.10 58.96 3ag4 s TRP 62 Cb 0.17 0.36 0.00 0.00 -3.10 0.00 0.00 33.47 30.90 3ag4 s TRP 62 CO 0.02 -0.77 0.00 0.41 -2.66 0.00 0.00 176.95 173.95 3ag4 n GLY 63 N -0.28 2.69 0.70 3.67 0.00 -1.26 -1.56 105.19 109.16 3ag4 n GLY 63 Ca -0.16 0.02 0.07 0.00 0.00 0.00 0.00 46.02 45.95 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 1.65 2.05 0.00 1.61 5.75 -1.26 -4.90 116.55 121.45 3ag4 n ASP 64 Ca 0.00 -1.97 0.00 0.00 -0.01 0.00 0.00 54.79 52.81 3ag4 n ASP 64 Cb 0.00 -0.24 0.00 0.00 -1.03 0.00 0.00 41.12 39.85 3ag4 n ASP 64 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3ag4 n GLY 65 N 1.12 1.61 0.00 6.12 0.00 -0.60 -4.81 105.19 108.63 3ag4 n GLY 65 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.15 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 0.98 -4.64 1.61 5.15 -1.26 -1.22 115.26 115.87 3ag4 n ASN 66 Ca 0.00 -1.01 -0.34 0.00 -0.60 0.00 0.00 54.58 52.63 3ag4 n ASN 66 Cb 0.00 0.00 -0.10 0.00 -0.53 0.00 0.00 39.78 39.15 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 -0.01 3.04 0.85 1.20 3.76 -1.26 -4.86 115.29 118.00 3ag4 s HIS 67 Ca 0.00 0.09 -0.12 0.00 -0.15 0.00 0.00 55.06 54.88 3ag4 s HIS 67 Cb 0.00 -1.72 0.10 0.00 1.11 0.00 0.00 32.58 32.07 3ag4 s HIS 67 CO 0.00 0.41 1.10 0.95 -0.85 0.00 0.00 174.74 176.35 3ag4 s THR 68 N -0.92 2.75 0.24 1.30 -4.23 -1.26 -4.92 115.64 108.61 3ag4 s THR 68 Ca 0.15 0.24 -0.06 0.00 -1.18 0.00 0.00 61.69 60.84 3ag4 s THR 68 Cb -0.11 -2.92 0.23 0.00 1.34 0.00 0.00 72.50 71.04 3ag4 s THR 68 CO 0.04 -0.32 1.89 0.15 -0.54 0.00 0.00 174.62 175.84 3ag4 h PHE 69 N -1.30 1.25 -0.85 3.99 3.04 -2.00 -2.22 116.94 118.85 3ag4 h PHE 69 Ca -0.48 -0.01 -0.59 0.00 3.98 0.00 0.00 57.97 60.87 3ag4 h PHE 69 Cb 1.29 -0.41 -0.39 0.00 2.56 0.00 0.00 35.95 39.00 3ag4 h PHE 69 CO 0.42 0.83 -0.29 1.19 -2.02 0.00 0.00 178.31 178.44 3ag4 n PHE 70 N -4.35 2.91 -1.62 0.41 0.99 -1.26 -5.05 117.46 109.49 3ag4 n PHE 70 Ca 0.11 -2.48 -0.49 0.00 -0.00 0.00 0.00 57.45 54.58 3ag4 n PHE 70 Cb 0.06 -0.68 -0.05 0.00 -1.00 0.00 0.00 39.48 37.82 3ag4 n PHE 70 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.76 178.34 3ag4 n HIS 71 N -0.77 1.74 -3.99 1.38 -0.00 -0.84 -4.98 115.22 107.77 3ag4 n HIS 71 Ca 0.50 0.53 -0.31 0.00 0.46 0.00 0.00 57.72 58.89 3ag4 n HIS 71 Cb 0.87 -2.39 -0.15 0.00 -0.12 0.00 0.00 29.99 28.19 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 0.45 4.31 0.35 0.26 3.84 -1.26 -5.02 114.94 117.87 3ag4 s ASN 72 Ca 0.78 -1.53 0.12 0.00 0.21 0.00 0.00 52.86 52.44 3ag4 s ASN 72 Cb -0.82 -1.40 0.92 0.00 -0.55 0.00 0.00 41.25 39.40 3ag4 s ASN 72 CO 0.46 -0.27 1.79 -0.65 -2.79 0.00 0.00 177.10 175.65 3ag4 h PRO 73 N 7.81 0.56 -0.99 0.43 0.11 -1.94 0.26 132.00 138.25 3ag4 h PRO 73 Ca -0.15 -0.03 0.03 0.00 0.11 0.00 0.00 66.00 65.96 3ag4 h PRO 73 Cb 1.04 -0.13 -0.05 0.00 0.11 0.00 0.00 31.00 31.97 3ag4 h PRO 73 CO 0.46 0.37 0.65 -0.09 -0.21 0.00 0.00 178.00 179.19 3ag4 h ARG 74 N 0.58 1.25 0.00 1.05 1.12 -1.95 -3.35 114.38 113.09 3ag4 h ARG 74 Ca 0.56 -0.08 0.00 0.00 -1.11 0.00 0.00 59.98 59.35 3ag4 h ARG 74 Cb 1.13 -0.28 0.00 0.00 -0.01 0.00 0.00 29.97 30.80 3ag4 h ARG 74 CO -0.32 0.83 0.00 1.33 -3.11 0.00 0.00 179.97 178.70 3ag4 n VAL 75 N -4.42 0.00 -3.79 0.20 0.24 -0.59 -4.93 118.33 105.05 3ag4 n VAL 75 Ca 0.13 -0.42 -0.36 0.00 -2.04 0.00 0.00 64.34 61.65 3ag4 n VAL 75 Cb 0.06 1.01 -0.12 0.00 -1.47 0.00 0.00 33.84 33.32 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 -0.78 5.21 0.54 -1.34 0.01 0.80 -5.01 114.94 114.37 3ag4 s ASN 76 Ca 0.00 -1.81 -0.19 0.00 -0.71 0.00 0.00 52.86 50.14 3ag4 s ASN 76 Cb 0.00 -1.82 -0.06 0.00 0.41 0.00 0.00 41.25 39.78 3ag4 s ASN 76 CO 0.00 -0.48 1.12 -2.16 -1.51 0.00 0.00 177.10 174.07 3ag4 s PRO 77 N 1.19 3.40 0.90 -0.60 0.04 -1.26 -4.69 135.00 133.98 3ag4 s PRO 77 Ca 0.05 1.57 -0.14 0.00 0.04 0.00 0.00 61.00 62.52 3ag4 s PRO 77 Cb -0.22 -2.02 0.14 0.00 0.04 0.00 0.00 34.50 32.44 3ag4 s PRO 77 CO -0.03 -0.80 1.23 -0.51 0.04 0.00 0.00 177.00 176.93 3ag4 s LEU 78 N -3.78 2.45 0.63 -3.56 1.43 -0.18 -4.86 118.68 110.81 3ag4 s LEU 78 Ca 0.72 0.60 0.29 0.00 -1.03 0.00 0.00 54.13 54.71 3ag4 s LEU 78 Cb -0.23 -2.87 1.53 0.00 0.03 0.00 0.00 46.19 44.65 3ag4 s LEU 78 CO 0.26 -2.39 1.90 -0.65 0.23 0.00 0.00 176.35 175.70 3ag4 h PRO 79 N -1.40 0.00 -0.01 1.29 0.11 -1.89 -1.32 132.00 128.79 3ag4 h PRO 79 Ca -0.46 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.65 3ag4 h PRO 79 Cb 1.29 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.40 3ag4 h PRO 79 CO 0.54 0.00 -0.62 0.25 -0.21 0.00 0.00 178.00 177.96 3ag4 n THR 80 N -3.30 0.00 0.00 -1.15 -2.24 -1.26 -4.87 114.28 101.46 3ag4 n THR 80 Ca 0.03 -0.19 0.00 0.00 -2.27 0.00 0.00 64.05 61.62 3ag4 n THR 80 Cb 0.52 1.14 0.00 0.00 -2.10 0.00 0.00 70.33 69.89 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 1.38 0.73 3.73 3.38 0.00 -0.50 -5.07 105.19 108.84 3ag4 n GLY 81 Ca 0.06 -2.05 -0.36 0.00 0.00 0.00 0.00 46.02 43.67 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 -1.29 2.08 0.42 1.61 2.02 -1.26 -1.01 117.35 119.93 3ag4 s TYR 82 Ca 0.00 1.51 -0.23 0.00 -0.37 0.00 0.00 57.07 57.98 3ag4 s TYR 82 Cb 0.00 -3.65 -0.09 0.00 -0.40 0.00 0.00 41.96 37.82 3ag4 s TYR 82 CO 0.00 -2.84 1.02 -1.21 -1.57 0.00 0.00 175.55 170.94 3ag4 s GLU 83 N -3.47 4.12 0.00 -0.62 2.02 -1.26 -4.88 118.70 114.61 3ag4 s GLU 83 Ca 0.81 1.38 0.00 0.00 0.02 0.00 0.00 54.97 57.17 3ag4 s GLU 83 Cb -0.36 -2.37 0.00 0.00 0.10 0.00 0.00 34.13 31.50 3ag4 s GLU 83 CO 0.40 -0.16 0.17 1.63 0.02 0.00 0.00 175.26 177.33