#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ab3 n ILE 2 N 0.00 1.04 -2.80 4.25 -0.00 -1.26 -4.92 119.36 115.67 1ab3 n ILE 2 Ca 0.00 -0.25 0.00 0.00 -0.00 0.00 0.00 62.75 62.50 1ab3 n ILE 2 Cb 0.00 -0.82 0.00 0.00 -0.00 0.00 0.00 39.64 38.82 1ab3 n ILE 2 CO 0.00 0.00 0.00 1.07 -0.00 0.00 0.00 176.55 177.62 1ab3 n THR 3 N -3.20 0.00 0.00 1.39 5.66 -1.26 -4.94 114.28 111.94 1ab3 n THR 3 Ca 0.10 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.10 1ab3 n THR 3 Cb 0.52 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.30 1ab3 n THR 3 CO 0.00 0.00 0.00 1.17 -3.05 0.00 0.00 175.07 173.19 1ab3 n LYS 4 N 0.00 0.00 -0.39 1.09 4.81 -1.26 -2.53 118.16 119.88 1ab3 n LYS 4 Ca 0.00 0.19 0.04 0.00 -0.87 0.00 0.00 58.31 57.67 1ab3 n LYS 4 Cb 0.00 -0.75 0.20 0.00 0.02 0.00 0.00 35.03 34.50 1ab3 n LYS 4 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96 1ab3 n GLU 5 N -0.44 2.71 -0.06 1.64 1.02 -1.26 -3.82 120.64 120.43 1ab3 n GLU 5 Ca 0.00 -1.53 0.10 0.00 -0.02 0.00 0.00 57.16 55.72 1ab3 n GLU 5 Cb 0.00 -1.75 0.41 0.00 -0.02 0.00 0.00 31.44 30.08 1ab3 n GLU 5 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 1ab3 n GLU 6 N 0.38 1.57 0.00 3.49 -0.58 -1.05 -3.87 120.64 120.58 1ab3 n GLU 6 Ca 0.14 -0.86 0.00 0.00 -0.42 0.00 0.00 57.16 56.01 1ab3 n GLU 6 Cb 0.63 -1.37 0.00 0.00 -0.57 0.00 0.00 31.44 30.13 1ab3 n GLU 6 CO 0.00 0.00 0.00 0.36 -0.48 0.00 0.00 177.13 177.01 1ab3 n LYS 7 N 0.09 2.12 -0.06 3.49 -0.00 -1.24 -4.34 118.16 118.22 1ab3 n LYS 7 Ca 0.16 0.00 0.25 0.00 -0.00 0.00 0.00 58.31 58.71 1ab3 n LYS 7 Cb 0.27 -0.82 0.72 0.00 -0.00 0.00 0.00 35.03 35.20 1ab3 n LYS 7 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 177.40 176.84 1ab3 h GLN 8 N 0.00 0.00 0.09 -1.58 3.07 -1.74 0.40 115.11 115.34 1ab3 h GLN 8 Ca 0.00 0.00 -0.27 0.00 0.09 0.00 0.00 58.65 58.47 1ab3 h GLN 8 Cb 0.64 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.18 1ab3 h GLN 8 CO 0.00 0.00 -1.31 1.57 0.09 0.00 0.00 178.83 179.18 1ab3 h LYS 9 N 0.00 0.18 0.09 0.06 2.10 -1.84 -1.75 116.57 115.41 1ab3 h LYS 9 Ca 0.32 -0.31 -0.00 0.00 -2.00 0.00 0.00 60.65 58.66 1ab3 h LYS 9 Cb 1.50 0.12 0.00 0.00 -0.90 0.00 0.00 32.23 32.94 1ab3 h LYS 9 CO -0.00 1.08 -0.05 0.28 -2.00 0.00 0.00 179.45 178.76 1ab3 h VAL 10 N 0.05 0.92 -0.04 0.07 2.07 -0.48 -2.73 116.25 116.11 1ab3 h VAL 10 Ca -0.15 -0.03 -0.10 0.00 0.82 0.00 0.00 66.70 67.24 1ab3 h VAL 10 Cb 1.94 0.94 0.01 0.00 -1.52 0.00 0.00 31.29 32.66 1ab3 h VAL 10 CO 0.16 0.01 -0.35 0.16 0.02 0.00 0.00 177.57 177.57 1ab3 h ILE 11 N -0.14 1.45 -1.30 4.57 -2.65 -1.56 -1.24 117.51 116.65 1ab3 h ILE 11 Ca -0.01 -1.84 0.44 0.00 1.03 0.00 0.00 64.86 64.48 1ab3 h ILE 11 Cb 0.11 2.48 -0.12 0.00 -2.05 0.00 0.00 36.82 37.24 1ab3 h ILE 11 CO 0.02 0.52 0.85 0.00 0.03 0.00 0.00 178.15 179.57 1ab3 n GLN 12 N -4.41 -0.03 -0.01 0.16 6.02 -0.66 0.28 117.38 118.74 1ab3 n GLN 12 Ca -0.09 1.13 -0.18 0.00 -0.01 0.00 0.00 57.00 57.85 1ab3 n GLN 12 Cb 0.53 -2.25 -0.14 0.00 1.02 0.00 0.00 30.24 29.40 1ab3 n GLN 12 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 177.06 176.44 1ab3 n GLU 13 N -4.46 0.73 -0.01 -1.09 -0.58 -1.04 -4.64 120.64 109.54 1ab3 n GLU 13 Ca 0.37 0.26 -0.00 0.00 -0.42 0.00 0.00 57.16 57.36 1ab3 n GLU 13 Cb 1.46 -1.71 -0.00 0.00 -0.57 0.00 0.00 31.44 30.62 1ab3 n GLU 13 CO 0.00 0.00 0.00 0.74 -0.48 0.00 0.00 177.13 177.39 1ab3 h PHE 14 N 0.05 0.00 -2.61 -0.32 -1.00 0.51 -3.45 116.94 110.12 1ab3 h PHE 14 Ca -0.41 0.00 -0.53 0.00 2.81 0.00 0.00 57.97 59.85 1ab3 h PHE 14 Cb 2.03 0.00 0.03 0.00 3.61 0.00 0.00 35.95 41.62 1ab3 h PHE 14 CO 0.06 0.00 1.05 0.00 -1.61 0.00 0.00 178.31 177.81 1ab3 s ALA 15 N -2.96 3.75 -0.33 2.45 0.00 0.81 -4.85 121.76 120.63 1ab3 s ALA 15 Ca -0.02 1.37 0.04 0.00 0.00 0.00 0.00 51.96 53.35 1ab3 s ALA 15 Cb 0.00 -3.73 0.47 0.00 0.00 0.00 0.00 23.12 19.87 1ab3 s ALA 15 CO 0.02 -1.14 1.60 2.89 0.00 0.00 0.00 175.76 179.13 1ab3 n ARG 16 N 5.46 2.07 -3.70 0.00 0.00 -1.26 -4.17 116.66 115.05 1ab3 n ARG 16 Ca 0.17 -2.07 -0.02 0.00 -0.00 0.00 0.00 57.85 55.92 1ab3 n ARG 16 Cb 0.39 -1.83 -0.01 0.00 -0.00 0.00 0.00 32.46 31.00 1ab3 n ARG 16 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 1ab3 s PHE 17 N -2.26 -0.11 -1.92 2.89 0.08 -1.26 -4.92 117.98 110.48 1ab3 s PHE 17 Ca 0.39 -0.13 0.22 0.00 0.12 0.00 0.00 56.93 57.53 1ab3 s PHE 17 Cb 0.32 0.61 1.26 0.00 -0.57 0.00 0.00 43.02 44.65 1ab3 s PHE 17 CO 0.08 -0.65 1.67 -0.35 -0.10 0.00 0.00 175.22 175.87 1ab3 n PRO 18 N -0.46 0.63 0.00 0.24 -0.04 -1.26 -2.66 135.00 131.44 1ab3 n PRO 18 Ca -0.07 0.01 0.00 0.00 -0.04 0.00 0.00 63.50 63.41 1ab3 n PRO 18 Cb 0.61 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.57 1ab3 n PRO 18 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1ab3 n GLY 19 N 0.38 -0.11 1.27 0.55 0.00 -1.26 -4.76 105.19 101.26 1ab3 n GLY 19 Ca 0.15 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.20 1ab3 n GLY 19 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1ab3 n ASP 20 N -0.03 3.53 0.03 1.61 8.00 -1.09 -3.61 116.55 124.99 1ab3 n ASP 20 Ca 0.00 -2.52 0.09 0.00 0.71 0.00 0.00 54.79 53.07 1ab3 n ASP 20 Cb 0.25 -0.61 -0.10 0.00 -0.02 0.00 0.00 41.12 40.65 1ab3 n ASP 20 CO 0.00 0.00 0.00 1.07 -0.39 0.00 0.00 177.20 177.88 1ab3 n THR 21 N 0.29 0.41 1.17 -3.53 5.66 -1.26 -3.82 114.28 113.20 1ab3 n THR 21 Ca 0.16 -0.55 0.13 0.00 -3.05 0.00 0.00 64.05 60.73 1ab3 n THR 21 Cb 0.78 -0.22 0.38 0.00 -1.55 0.00 0.00 70.33 69.72 1ab3 n THR 21 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1ab3 n GLY 22 N 1.26 -0.93 0.99 1.09 0.00 -1.24 -4.28 105.19 102.09 1ab3 n GLY 22 Ca -0.04 -0.35 -0.06 0.00 0.00 0.00 0.00 46.02 45.57 1ab3 n GLY 22 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1ab3 n SER 23 N -1.04 -1.96 -0.00 1.61 2.88 -1.25 -4.80 113.62 109.06 1ab3 n SER 23 Ca 0.10 -0.18 -0.10 0.00 -1.33 0.00 0.00 58.87 57.35 1ab3 n SER 23 Cb 0.33 -0.27 -0.14 0.00 -0.75 0.00 0.00 64.21 63.39 1ab3 n SER 23 CO 0.00 0.00 0.00 0.74 -1.23 0.00 0.00 175.04 174.55 1ab3 h THR 24 N -2.09 0.95 0.34 2.46 2.02 -1.91 -3.27 112.91 111.41 1ab3 h THR 24 Ca -0.08 -2.76 -0.02 0.00 0.77 0.00 0.00 66.41 64.33 1ab3 h THR 24 Cb 0.28 2.50 0.00 0.00 -1.74 0.00 0.00 68.15 69.19 1ab3 h THR 24 CO 0.05 0.61 -0.16 -0.33 0.37 0.00 0.00 175.52 176.05 1ab3 h GLU 25 N 0.01 -0.44 -0.90 6.66 4.39 -1.93 -1.63 114.58 120.75 1ab3 h GLU 25 Ca -0.26 0.03 0.15 0.00 0.34 0.00 0.00 59.36 59.62 1ab3 h GLU 25 Cb 1.99 0.10 -0.07 0.00 -0.10 0.00 0.00 28.75 30.67 1ab3 h GLU 25 CO 0.09 -0.13 0.58 0.28 -1.16 0.00 0.00 179.01 178.67 1ab3 h VAL 26 N -0.78 0.81 -0.28 3.13 2.07 -1.83 -0.68 116.25 118.69 1ab3 h VAL 26 Ca -0.05 -0.23 -0.05 0.00 0.82 0.00 0.00 66.70 67.20 1ab3 h VAL 26 Cb 0.52 0.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.37 1ab3 h VAL 26 CO 0.08 0.12 -0.02 1.56 0.02 0.00 0.00 177.57 179.33 1ab3 h GLN 27 N 0.66 0.50 -1.08 1.57 1.08 -1.56 -1.85 115.11 114.42 1ab3 h GLN 27 Ca 0.46 -0.17 0.30 0.00 -1.45 0.00 0.00 58.65 57.79 1ab3 h GLN 27 Cb 0.79 -0.04 -0.06 0.00 -0.05 0.00 0.00 27.48 28.12 1ab3 h GLN 27 CO -0.21 0.68 0.75 0.28 -0.95 0.00 0.00 178.83 179.38 1ab3 h VAL 28 N 0.28 0.47 -0.25 -0.54 2.07 -0.12 0.95 116.25 119.11 1ab3 h VAL 28 Ca 0.08 -0.04 -0.05 0.00 0.82 0.00 0.00 66.70 67.51 1ab3 h VAL 28 Cb 0.47 0.35 -0.01 0.00 -1.52 0.00 0.00 31.29 30.58 1ab3 h VAL 28 CO 0.02 0.02 -0.02 0.00 0.02 0.00 0.00 177.57 177.61 1ab3 h ALA 29 N 1.50 0.34 0.00 1.67 0.00 -1.06 -1.23 119.26 120.48 1ab3 h ALA 29 Ca 0.54 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 55.21 1ab3 h ALA 29 Cb 1.92 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 19.62 1ab3 h ALA 29 CO -0.09 0.10 0.00 1.37 0.00 0.00 0.00 179.25 180.64 1ab3 h LEU 30 N 0.22 0.00 -1.20 0.00 8.10 0.10 -0.94 115.31 121.59 1ab3 h LEU 30 Ca 0.07 0.00 -0.08 0.00 0.11 0.00 0.00 57.88 57.98 1ab3 h LEU 30 Cb 0.46 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.67 1ab3 h LEU 30 CO 0.02 0.00 -0.31 0.17 -4.11 0.00 0.00 178.44 174.21 1ab3 h LEU 31 N 0.00 0.15 -0.13 0.17 8.10 0.39 -2.76 115.31 121.23 1ab3 h LEU 31 Ca 0.00 -0.05 -0.18 0.00 0.11 0.00 0.00 57.88 57.76 1ab3 h LEU 31 Cb 0.22 -0.04 0.01 0.00 -0.44 0.00 0.00 40.66 40.40 1ab3 h LEU 31 CO 0.00 0.46 -0.61 0.00 -4.11 0.00 0.00 178.44 174.18 1ab3 h THR 32 N 0.14 1.33 0.27 0.15 1.03 -1.12 -3.09 112.91 111.61 1ab3 h THR 32 Ca 0.02 -1.87 0.01 0.00 -0.01 0.00 0.00 66.41 64.55 1ab3 h THR 32 Cb 0.62 2.08 -0.04 0.00 -1.07 0.00 0.00 68.15 69.74 1ab3 h THR 32 CO 0.04 0.58 -0.45 -0.07 -0.01 0.00 0.00 175.52 175.61 1ab3 h LEU 33 N 0.31 -1.29 -2.24 0.00 3.38 -1.48 0.14 115.31 114.13 1ab3 h LEU 33 Ca -0.04 0.13 0.02 0.00 0.09 0.00 0.00 57.88 58.08 1ab3 h LEU 33 Cb 1.24 0.46 -0.00 0.00 0.09 0.00 0.00 40.66 42.45 1ab3 h LEU 33 CO 0.13 -0.55 0.25 0.03 0.09 0.00 0.00 178.44 178.39 1ab3 h ARG 34 N -0.78 0.00 -0.03 1.13 3.08 -1.60 -0.19 114.38 115.98 1ab3 h ARG 34 Ca -0.01 0.00 -0.07 0.00 0.07 0.00 0.00 59.98 59.97 1ab3 h ARG 34 Cb 0.75 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.80 1ab3 h ARG 34 CO -0.17 0.00 -0.25 0.82 -1.07 0.00 0.00 179.97 179.30 1ab3 h ILE 35 N 0.00 1.48 -0.92 2.04 5.03 -0.67 -2.77 117.51 121.70 1ab3 h ILE 35 Ca 0.03 -1.77 -0.00 0.00 -0.12 0.00 0.00 64.86 63.00 1ab3 h ILE 35 Cb 0.54 2.51 -0.04 0.00 -3.03 0.00 0.00 36.82 36.80 1ab3 h ILE 35 CO -0.00 0.49 0.56 0.78 -0.68 0.00 0.00 178.15 179.31 1ab3 h ASN 36 N -0.35 1.10 -0.13 1.72 2.35 0.04 -0.78 115.58 119.54 1ab3 h ASN 36 Ca -0.02 -0.06 0.00 0.00 -0.55 0.00 0.00 56.30 55.67 1ab3 h ASN 36 Cb 0.94 -0.28 0.00 0.00 0.05 0.00 0.00 38.32 39.03 1ab3 h ASN 36 CO 0.05 0.84 0.00 -1.14 -1.65 0.00 0.00 177.43 175.53 1ab3 n ARG 37 N -4.39 1.30 0.05 0.81 0.63 -0.93 -3.19 116.66 110.94 1ab3 n ARG 37 Ca 0.10 -0.47 0.04 0.00 -0.92 0.00 0.00 57.85 56.60 1ab3 n ARG 37 Cb 0.05 -1.11 -0.07 0.00 0.45 0.00 0.00 32.46 31.78 1ab3 n ARG 37 CO 0.00 0.00 0.00 -0.11 -2.51 0.00 0.00 177.63 175.01 1ab3 n LEU 38 N -0.13 0.77 -1.10 6.15 -0.00 -0.30 -3.84 117.00 118.54 1ab3 n LEU 38 Ca 0.05 0.32 0.01 0.00 -0.00 0.00 0.00 56.01 56.39 1ab3 n LEU 38 Cb 0.11 0.04 0.15 0.00 -0.00 0.00 0.00 43.42 43.72 1ab3 n LEU 38 CO 0.03 0.04 0.54 -0.24 -0.00 0.00 0.00 177.39 177.76 1ab3 n SER 39 N -2.78 2.91 -0.42 1.96 2.88 -1.19 -3.60 113.62 113.38 1ab3 n SER 39 Ca -0.07 -2.40 0.00 0.00 -1.33 0.00 0.00 58.87 55.07 1ab3 n SER 39 Cb 0.74 -0.58 0.00 0.00 -0.75 0.00 0.00 64.21 63.62 1ab3 n SER 39 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1ab3 n GLU 40 N 0.19 0.00 0.00 -1.46 -0.58 -1.25 -4.81 120.64 112.73 1ab3 n GLU 40 Ca 0.13 -0.50 0.00 0.00 -0.42 0.00 0.00 57.16 56.36 1ab3 n GLU 40 Cb 0.67 -0.27 0.00 0.00 -0.57 0.00 0.00 31.44 31.27 1ab3 n GLU 40 CO 0.00 0.00 0.00 0.72 -0.48 0.00 0.00 177.13 177.37 1ab3 n HIS 41 N 0.00 0.00 0.85 -0.32 8.25 -1.24 -4.43 115.22 118.34 1ab3 n HIS 41 Ca 0.00 0.00 0.08 0.00 -0.26 0.00 0.00 57.72 57.54 1ab3 n HIS 41 Cb 0.59 0.00 0.44 0.00 1.12 0.00 0.00 29.99 32.14 1ab3 n HIS 41 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 1ab3 n LEU 42 N -0.77 0.00 -0.61 2.41 4.32 -1.26 -1.73 117.00 119.36 1ab3 n LEU 42 Ca 0.00 0.22 0.02 0.00 -0.02 0.00 0.00 56.01 56.23 1ab3 n LEU 42 Cb 0.00 -0.22 0.07 0.00 -1.62 0.00 0.00 43.42 41.65 1ab3 n LEU 42 CO 0.00 -0.10 0.42 0.29 -1.22 0.00 0.00 177.39 176.78 1ab3 n LYS 43 N -1.22 1.60 0.00 3.23 5.02 -1.26 -4.01 118.16 121.52 1ab3 n LYS 43 Ca 0.09 -0.56 0.00 0.00 -2.02 0.00 0.00 58.31 55.82 1ab3 n LYS 43 Cb 0.12 -1.48 0.00 0.00 -0.02 0.00 0.00 35.03 33.65 1ab3 n LYS 43 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1ab3 n VAL 44 N 0.05 0.00 -0.41 -0.18 0.31 -1.08 -4.99 118.33 112.03 1ab3 n VAL 44 Ca 0.05 0.00 -0.30 0.00 -0.01 0.00 0.00 64.34 64.08 1ab3 n VAL 44 Cb 0.33 -0.00 0.28 0.00 -0.91 0.00 0.00 33.84 33.54 1ab3 n VAL 44 CO 0.00 0.00 0.00 -1.00 -1.32 0.00 0.00 176.83 174.51 1ab3 s HIS 45 N -1.10 -0.03 0.00 3.52 3.76 -0.71 -4.99 115.29 115.75 1ab3 s HIS 45 Ca 0.00 0.76 0.00 0.00 -0.15 0.00 0.00 55.06 55.67 1ab3 s HIS 45 Cb 0.00 -2.95 0.00 0.00 1.11 0.00 0.00 32.58 30.74 1ab3 s HIS 45 CO 0.00 -4.69 0.45 0.36 -0.85 0.00 0.00 174.74 170.01 1ab3 n LYS 46 N -5.45 0.00 0.00 1.40 2.85 -1.26 -4.89 118.16 110.81 1ab3 n LYS 46 Ca 0.09 -0.24 0.00 0.00 -1.05 0.00 0.00 58.31 57.11 1ab3 n LYS 46 Cb 0.58 -0.15 0.00 0.00 -0.65 0.00 0.00 35.03 34.81 1ab3 n LYS 46 CO 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 177.40 177.71 1ab3 n LYS 47 N 0.00 0.00 0.00 -1.58 2.85 -1.26 -5.08 118.16 113.09 1ab3 n LYS 47 Ca 0.00 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.26 1ab3 n LYS 47 Cb 0.54 0.00 0.00 0.00 -0.65 0.00 0.00 35.03 34.92 1ab3 n LYS 47 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 1ab3 n ASP 48 N 0.00 0.00 -4.21 -5.58 8.00 -1.26 -4.77 116.55 108.73 1ab3 n ASP 48 Ca 0.00 0.00 -0.36 0.00 0.71 0.00 0.00 54.79 55.14 1ab3 n ASP 48 Cb 0.00 0.00 0.06 0.00 -0.02 0.00 0.00 41.12 41.16 1ab3 n ASP 48 CO 0.00 0.00 0.00 1.41 -0.39 0.00 0.00 177.20 178.22 1ab3 n HIS 49 N 0.00 -3.32 -2.09 1.24 8.25 -1.26 -4.91 115.22 113.13 1ab3 n HIS 49 Ca 0.00 0.15 0.01 0.00 -0.26 0.00 0.00 57.72 57.63 1ab3 n HIS 49 Cb 0.00 -1.63 0.01 0.00 1.12 0.00 0.00 29.99 29.50 1ab3 n HIS 49 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 1ab3 n HIS 50 N -2.63 0.00 -1.44 4.41 8.25 -1.26 -4.96 115.22 117.59 1ab3 n HIS 50 Ca 0.03 -0.17 -0.50 0.00 -0.26 0.00 0.00 57.72 56.83 1ab3 n HIS 50 Cb 0.53 -0.08 -0.07 0.00 1.12 0.00 0.00 29.99 31.49 1ab3 n HIS 50 CO 0.00 0.00 0.00 -1.13 0.64 0.00 0.00 176.34 175.85 1ab3 n SER 51 N 0.07 2.02 0.00 0.41 3.41 -1.26 -3.95 113.62 114.32 1ab3 n SER 51 Ca 0.02 0.37 0.00 0.00 -0.26 0.00 0.00 58.87 59.01 1ab3 n SER 51 Cb 0.81 -1.25 0.00 0.00 -0.26 0.00 0.00 64.21 63.51 1ab3 n SER 51 CO 0.00 0.00 0.00 1.57 -0.16 0.00 0.00 175.04 176.45 1ab3 n HIS 52 N 10.04 0.00 -0.26 7.33 -0.00 -1.26 -4.89 115.22 126.18 1ab3 n HIS 52 Ca 0.42 0.00 0.33 0.00 -0.00 0.00 0.00 57.72 58.48 1ab3 n HIS 52 Cb 0.23 0.00 0.71 0.00 -0.00 0.00 0.00 29.99 30.92 1ab3 n HIS 52 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1ab3 h ARG 53 N 0.00 0.00 0.00 1.57 3.08 -2.05 -3.35 114.38 113.63 1ab3 h ARG 53 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1ab3 h ARG 53 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.05 1ab3 h ARG 53 CO 0.00 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 179.31 1ab3 n GLY 54 N -1.72 -0.85 1.62 0.04 0.00 -1.26 -5.01 105.19 98.01 1ab3 n GLY 54 Ca 0.24 0.37 -0.12 0.00 0.00 0.00 0.00 46.02 46.51 1ab3 n GLY 54 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 1ab3 n LEU 55 N 0.00 4.92 -0.10 0.99 -0.00 -1.26 -3.88 117.00 117.67 1ab3 n LEU 55 Ca 0.00 -2.58 -0.13 0.00 -0.00 0.00 0.00 56.01 53.30 1ab3 n LEU 55 Cb 0.00 -0.68 -0.10 0.00 -0.00 0.00 0.00 43.42 42.64 1ab3 n LEU 55 CO 0.00 0.79 -1.14 0.18 -0.00 0.00 0.00 177.39 177.21 1ab3 n LEU 56 N -0.31 2.73 -0.30 1.47 4.77 -1.26 -4.48 117.00 119.62 1ab3 n LEU 56 Ca 0.30 -0.10 0.14 0.00 -0.03 0.00 0.00 56.01 56.32 1ab3 n LEU 56 Cb 1.08 -0.61 0.31 0.00 -2.33 0.00 0.00 43.42 41.87 1ab3 n LEU 56 CO 0.31 0.80 1.00 -0.03 -1.33 0.00 0.00 177.39 178.14 1ab3 h MET 57 N 0.00 0.28 -0.65 3.23 4.05 -1.98 0.39 114.93 120.25 1ab3 h MET 57 Ca -0.45 -0.02 0.07 0.00 -0.28 0.00 0.00 59.70 59.03 1ab3 h MET 57 Cb 1.72 -0.06 -0.06 0.00 -0.80 0.00 0.00 31.60 32.39 1ab3 h MET 57 CO -0.06 0.19 0.33 0.00 0.23 0.00 0.00 176.91 177.60 1ab3 h MET 58 N 0.29 0.58 0.00 0.39 -0.00 -1.83 0.30 114.93 114.66 1ab3 h MET 58 Ca 0.57 -0.03 -0.07 0.00 -0.00 0.00 0.00 59.70 60.16 1ab3 h MET 58 Cb 1.13 -0.13 -0.01 0.00 -0.00 0.00 0.00 31.60 32.59 1ab3 h MET 58 CO -0.60 0.38 -0.32 0.28 -0.00 0.00 0.00 176.91 176.65 1ab3 h VAL 59 N 0.60 1.16 -0.01 -0.10 2.07 -0.51 -1.46 116.25 118.01 1ab3 h VAL 59 Ca 0.30 -1.13 0.00 0.00 0.82 0.00 0.00 66.70 66.69 1ab3 h VAL 59 Cb 0.26 1.62 0.00 0.00 -1.52 0.00 0.00 31.29 31.65 1ab3 h VAL 59 CO -0.22 0.32 0.00 0.61 0.02 0.00 0.00 177.57 178.30 1ab3 n GLY 60 N -0.52 -0.92 1.36 2.17 0.00 0.03 -2.94 105.19 104.37 1ab3 n GLY 60 Ca -0.02 -0.15 0.02 0.00 0.00 0.00 0.00 46.02 45.87 1ab3 n GLY 60 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1ab3 n GLN 61 N -0.75 3.03 0.00 1.61 6.02 -0.55 -4.01 117.38 122.74 1ab3 n GLN 61 Ca 0.16 -1.80 0.00 0.00 -0.01 0.00 0.00 57.00 55.35 1ab3 n GLN 61 Cb 0.09 -1.91 0.00 0.00 1.02 0.00 0.00 30.24 29.44 1ab3 n GLN 61 CO 0.00 0.00 0.00 -2.13 -1.01 0.00 0.00 177.06 173.92 1ab3 n ARG 62 N 0.25 0.00 0.14 -1.09 0.63 -1.22 -4.55 116.66 110.83 1ab3 n ARG 62 Ca 0.19 0.00 0.10 0.00 -0.92 0.00 0.00 57.85 57.22 1ab3 n ARG 62 Cb 0.85 -0.03 0.52 0.00 0.45 0.00 0.00 32.46 34.26 1ab3 n ARG 62 CO 0.00 0.00 0.00 -2.13 -2.51 0.00 0.00 177.63 172.99 1ab3 n ARG 63 N -1.31 0.13 -0.70 -0.14 0.63 -1.15 -3.59 116.66 110.53 1ab3 n ARG 63 Ca 0.00 0.61 -0.03 0.00 -0.92 0.00 0.00 57.85 57.51 1ab3 n ARG 63 Cb 0.00 -1.91 -0.03 0.00 0.45 0.00 0.00 32.46 30.97 1ab3 n ARG 63 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 1ab3 n ARG 64 N -2.18 0.00 -0.02 -0.14 1.74 -1.26 -4.95 116.66 109.85 1ab3 n ARG 64 Ca -0.01 -0.44 0.04 0.00 -0.77 0.00 0.00 57.85 56.67 1ab3 n ARG 64 Cb 0.04 0.47 0.20 0.00 -1.02 0.00 0.00 32.46 32.15 1ab3 n ARG 64 CO 0.00 0.00 0.00 -0.11 -1.52 0.00 0.00 177.63 176.00 1ab3 n LEU 65 N 0.00 0.28 -0.26 0.55 0.00 -1.24 -3.85 117.00 112.48 1ab3 n LEU 65 Ca -0.12 -0.13 -0.06 0.00 0.00 0.00 0.00 56.01 55.69 1ab3 n LEU 65 Cb 0.45 -0.03 0.05 0.00 0.00 0.00 0.00 43.42 43.89 1ab3 n LEU 65 CO -0.06 0.07 1.05 0.17 0.00 0.00 0.00 177.39 178.61 1ab3 h LEU 66 N 0.33 0.96 0.00 -1.96 -0.00 -1.92 -1.12 115.31 111.60 1ab3 h LEU 66 Ca 0.00 -0.15 0.00 0.00 -0.00 0.00 0.00 57.88 57.73 1ab3 h LEU 66 Cb 0.07 -0.25 0.00 0.00 -0.00 0.00 0.00 40.66 40.49 1ab3 h LEU 66 CO 0.00 0.85 0.00 0.54 -0.00 0.00 0.00 178.44 179.83 1ab3 n ARG 67 N -4.39 0.03 0.02 0.17 1.74 -1.25 -0.93 116.66 112.05 1ab3 n ARG 67 Ca 0.06 0.32 -0.02 0.00 -0.77 0.00 0.00 57.85 57.44 1ab3 n ARG 67 Cb 0.15 -1.50 -0.01 0.00 -1.02 0.00 0.00 32.46 30.08 1ab3 n ARG 67 CO 0.00 0.00 0.00 -0.92 -1.52 0.00 0.00 177.63 175.19 1ab3 h TYR 68 N 0.00 -0.11 0.20 -1.55 3.20 -1.47 -3.23 116.97 114.02 1ab3 h TYR 68 Ca 0.00 -0.00 -0.35 0.00 3.14 0.00 0.00 58.73 61.52 1ab3 h TYR 68 Cb 0.11 0.04 0.02 0.00 1.54 0.00 0.00 36.73 38.43 1ab3 h TYR 68 CO 0.00 -0.07 -1.68 1.25 -1.64 0.00 0.00 178.16 176.03 1ab3 h LEU 69 N -0.57 0.67 -1.64 2.82 5.85 -1.62 -3.27 115.31 117.54 1ab3 h LEU 69 Ca -0.01 -0.91 0.15 0.00 0.84 0.00 0.00 57.88 57.95 1ab3 h LEU 69 Cb 0.09 -0.22 -0.05 0.00 0.37 0.00 0.00 40.66 40.85 1ab3 h LEU 69 CO 0.02 1.76 0.49 0.06 -0.34 0.00 0.00 178.44 180.43 1ab3 h GLN 70 N 0.12 0.34 -0.06 1.25 3.07 -1.17 0.19 115.11 118.85 1ab3 h GLN 70 Ca -0.32 -0.02 -0.14 0.00 0.09 0.00 0.00 58.65 58.27 1ab3 h GLN 70 Cb 2.12 -0.08 -0.01 0.00 0.08 0.00 0.00 27.48 29.59 1ab3 h GLN 70 CO 0.20 0.23 -0.57 0.07 0.09 0.00 0.00 178.83 178.85 1ab3 h ARG 71 N 0.35 0.19 -0.70 0.06 -0.00 -1.64 -2.51 114.38 110.14 1ab3 h ARG 71 Ca 0.36 -0.12 0.00 0.00 -0.00 0.00 0.00 59.98 60.22 1ab3 h ARG 71 Cb 0.89 0.02 0.00 0.00 -0.00 0.00 0.00 29.97 30.88 1ab3 h ARG 71 CO -0.10 0.71 0.00 0.39 -0.00 0.00 0.00 179.97 180.97 1ab3 n GLU 72 N -3.89 2.82 0.00 0.08 1.02 0.61 -4.73 120.64 116.55 1ab3 n GLU 72 Ca -0.02 -1.61 0.00 0.00 -0.02 0.00 0.00 57.16 55.51 1ab3 n GLU 72 Cb 0.59 -1.78 0.00 0.00 -0.02 0.00 0.00 31.44 30.23 1ab3 n GLU 72 CO 0.00 0.00 0.00 -0.25 1.18 0.00 0.00 177.13 178.06 1ab3 n ASP 73 N 0.40 0.00 0.16 1.62 8.00 -0.81 -4.97 116.55 120.95 1ab3 n ASP 73 Ca 0.14 0.00 0.03 0.00 0.71 0.00 0.00 54.79 55.67 1ab3 n ASP 73 Cb 0.66 0.00 0.21 0.00 -0.02 0.00 0.00 41.12 41.97 1ab3 n ASP 73 CO 0.00 0.00 0.00 1.55 -0.39 0.00 0.00 177.20 178.36 1ab3 h PRO 74 N 0.00 0.00 0.07 -0.24 0.13 -1.77 -2.92 132.00 127.27 1ab3 h PRO 74 Ca 0.00 0.00 -0.24 0.00 -0.87 0.00 0.00 66.00 64.89 1ab3 h PRO 74 Cb 0.00 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.12 1ab3 h PRO 74 CO 0.00 0.50 -1.10 1.05 -0.23 0.00 0.00 178.00 178.22 1ab3 h GLU 75 N 0.00 0.18 0.00 0.86 9.09 -1.95 -2.93 114.58 119.83 1ab3 h GLU 75 Ca -0.01 -0.28 0.00 0.00 0.05 0.00 0.00 59.36 59.13 1ab3 h GLU 75 Cb 1.10 0.10 0.00 0.00 -1.65 0.00 0.00 28.75 28.30 1ab3 h GLU 75 CO 0.07 1.11 0.00 0.00 0.05 0.00 0.00 179.01 180.23 1ab3 h ARG 76 N 0.06 0.00 -1.45 1.06 3.08 -1.86 -2.71 114.38 112.56 1ab3 h ARG 76 Ca -0.08 0.00 -0.23 0.00 0.07 0.00 0.00 59.98 59.74 1ab3 h ARG 76 Cb 1.83 0.00 -0.11 0.00 0.08 0.00 0.00 29.97 31.77 1ab3 h ARG 76 CO 0.17 0.00 0.29 0.98 -1.07 0.00 0.00 179.97 180.34 1ab3 n TYR 77 N -2.57 1.14 -2.04 3.04 9.36 -1.11 -3.71 117.16 121.27 1ab3 n TYR 77 Ca 0.01 -1.51 -0.05 0.00 3.32 0.00 0.00 57.90 59.68 1ab3 n TYR 77 Cb 0.21 -0.74 -0.05 0.00 -0.63 0.00 0.00 39.34 38.13 1ab3 n TYR 77 CO 0.00 0.00 0.00 2.89 0.22 0.00 0.00 176.86 179.97 1ab3 n ARG 78 N 0.42 0.00 0.00 2.98 1.85 -1.02 -4.91 116.66 115.98 1ab3 n ARG 78 Ca 0.22 -0.88 0.00 0.00 -1.00 0.00 0.00 57.85 56.19 1ab3 n ARG 78 Cb 0.67 0.34 0.00 0.00 -1.05 0.00 0.00 32.46 32.41 1ab3 n ARG 78 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1ab3 n ALA 79 N 0.04 3.00 0.66 2.89 0.00 -1.24 -4.76 120.51 121.10 1ab3 n ALA 79 Ca -0.19 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.31 1ab3 n ALA 79 Cb 0.70 0.00 0.34 0.00 0.00 0.00 0.00 19.45 20.49 1ab3 n ALA 79 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1ab3 n LEU 80 N -2.53 0.00 0.14 0.00 4.77 -1.26 -1.51 117.00 116.60 1ab3 n LEU 80 Ca 0.00 0.23 -0.00 0.00 -0.03 0.00 0.00 56.01 56.21 1ab3 n LEU 80 Cb 0.00 -0.23 0.19 0.00 -2.33 0.00 0.00 43.42 41.05 1ab3 n LEU 80 CO 0.00 -0.13 0.51 0.16 -1.33 0.00 0.00 177.39 176.60 1ab3 h ILE 81 N 0.00 1.33 -0.00 -0.08 -0.00 -1.86 0.23 117.51 117.14 1ab3 h ILE 81 Ca 0.00 -2.07 0.00 0.00 -0.00 0.00 0.00 64.86 62.79 1ab3 h ILE 81 Cb 0.10 2.14 0.00 0.00 -0.00 0.00 0.00 36.82 39.06 1ab3 h ILE 81 CO 0.00 0.58 -0.21 1.21 -0.00 0.00 0.00 178.15 179.72 1ab3 n GLU 82 N -3.71 0.26 -2.60 0.16 0.00 -0.57 -4.03 120.64 110.14 1ab3 n GLU 82 Ca -0.01 -0.10 0.00 0.00 0.00 0.00 0.00 57.16 57.06 1ab3 n GLU 82 Cb 0.61 -1.50 0.05 0.00 0.00 0.00 0.00 31.44 30.60 1ab3 n GLU 82 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.13 178.76 1ab3 n LYS 83 N -1.29 1.47 0.00 5.31 5.02 -0.79 -4.84 118.16 123.04 1ab3 n LYS 83 Ca 0.09 -3.27 0.00 0.00 -2.02 0.00 0.00 58.31 53.11 1ab3 n LYS 83 Cb 0.32 -1.35 0.00 0.00 -0.02 0.00 0.00 35.03 33.98 1ab3 n LYS 83 CO 0.00 0.00 0.00 1.47 -0.52 0.00 0.00 177.40 178.35 1ab3 n LEU 84 N -0.42 0.00 -2.36 -0.35 -0.00 0.74 -4.94 117.00 109.67 1ab3 n LEU 84 Ca 0.07 -0.02 -0.10 0.00 -0.00 0.00 0.00 56.01 55.97 1ab3 n LEU 84 Cb 0.86 0.00 0.05 0.00 -0.00 0.00 0.00 43.42 44.33 1ab3 n LEU 84 CO 0.06 0.06 0.06 0.61 -0.00 0.00 0.00 177.39 178.18 1ab3 n GLY 85 N 0.00 -0.01 0.00 1.47 0.00 -1.26 -4.94 105.19 100.45 1ab3 n GLY 85 Ca 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 46.02 45.86 1ab3 n GLY 85 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 1ab3 n ILE 86 N -2.77 0.00 0.00 -0.61 0.13 -1.26 -5.00 119.36 109.86 1ab3 n ILE 86 Ca -0.16 0.00 0.00 0.00 -1.10 0.00 0.00 62.75 61.49 1ab3 n ILE 86 Cb 0.59 -0.30 0.00 0.00 -0.84 0.00 0.00 39.64 39.09 1ab3 n ILE 86 CO 0.00 0.00 0.00 0.54 2.80 0.00 0.00 176.55 179.89 1ab3 n ARG 87 N -0.40 0.00 -0.93 9.51 1.74 -1.26 -4.91 116.66 120.40 1ab3 n ARG 87 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 1ab3 n ARG 87 Cb 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.44 1ab3 n ARG 87 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52