#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 0.00 -0.75 0.52 5.41 -1.26 -4.99 119.36 118.29 1ab3 n ILE 2 Ca 0.00 0.00 -0.19 0.00 1.00 0.00 0.00 62.75 63.56 1ab3 n ILE 2 Cb 0.00 0.00 0.16 0.00 -0.71 0.00 0.00 39.64 39.09 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 0.00 0.00 0.00 1.39 5.66 -1.26 -4.76 114.28 115.31 1ab3 n THR 3 Ca 0.00 -0.26 0.00 0.00 -3.05 0.00 0.00 64.05 60.74 1ab3 n THR 3 Cb 0.00 -1.07 0.00 0.00 -1.55 0.00 0.00 70.33 67.71 1ab3 n THR 3 CO 0.00 0.00 0.00 0.29 -3.05 0.00 0.00 175.07 172.31 1ab3 n LYS 4 N -3.73 0.00 -0.38 1.09 4.76 -1.26 -2.09 118.16 116.55 1ab3 n LYS 4 Ca 0.09 0.29 0.04 0.00 -2.87 0.00 0.00 58.31 55.86 1ab3 n LYS 4 Cb 0.37 -0.85 0.18 0.00 -1.84 0.00 0.00 35.03 32.89 1ab3 n LYS 4 CO 0.00 0.00 0.00 0.39 -1.37 0.00 0.00 177.40 176.42 1ab3 n GLU 5 N -0.65 2.67 -0.06 1.97 1.02 -1.26 -3.80 120.64 120.52 1ab3 n GLU 5 Ca 0.00 -1.42 0.10 0.00 -0.02 0.00 0.00 57.16 55.82 1ab3 n GLU 5 Cb 0.00 -1.78 0.41 0.00 -0.02 0.00 0.00 31.44 30.05 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 0.32 1.57 0.00 3.49 -0.58 -0.89 -4.02 120.64 120.53 1ab3 n GLU 6 Ca 0.13 -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 0.08 0.09 -0.25 3.49 -0.00 -1.23 -4.44 118.16 115.89 1ab3 n LYS 7 Ca 0.16 0.00 0.01 0.00 -0.00 0.00 0.00 58.31 58.47 1ab3 n LYS 7 Cb 0.27 -0.52 0.13 0.00 -0.00 0.00 0.00 35.03 34.91 1ab3 n LYS 7 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.40 179.36 1ab3 h GLN 8 N 0.00 0.63 0.00 -1.58 4.20 -1.72 -0.07 115.11 116.58 1ab3 h GLN 8 Ca 0.00 -0.04 -0.11 0.00 0.06 0.00 0.00 58.65 58.56 1ab3 h GLN 8 Cb 0.04 -0.14 -0.02 0.00 0.30 0.00 0.00 27.48 27.66 1ab3 h GLN 8 CO 0.00 0.42 -0.51 0.87 -0.67 0.00 0.00 178.83 178.93 1ab3 h LYS 9 N 0.65 0.00 0.23 1.46 6.56 -1.89 -1.48 116.57 122.10 1ab3 h LYS 9 Ca 0.34 0.00 -0.01 0.00 -1.06 0.00 0.00 60.65 59.92 1ab3 h LYS 9 Cb 0.32 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 31.98 1ab3 h LYS 9 CO -0.24 0.51 -0.11 0.28 -2.06 0.00 0.00 179.45 177.84 1ab3 h VAL 10 N 0.00 0.82 -0.03 0.50 2.07 -1.31 -2.84 116.25 115.47 1ab3 h VAL 10 Ca -0.01 -0.26 -0.10 0.00 0.82 0.00 0.00 66.70 67.15 1ab3 h VAL 10 Cb 1.18 0.98 0.01 0.00 -1.52 0.00 0.00 31.29 31.94 1ab3 h VAL 10 CO 0.07 0.06 -0.37 0.16 0.02 0.00 0.00 177.57 177.51 1ab3 h ILE 11 N -0.43 1.47 -1.25 4.57 -2.65 -1.41 -0.94 117.51 116.86 1ab3 h ILE 11 Ca -0.03 -1.90 0.44 0.00 1.03 0.00 0.00 64.86 64.40 1ab3 h ILE 11 Cb 0.33 2.56 -0.13 0.00 -2.05 0.00 0.00 36.82 37.52 1ab3 h ILE 11 CO 0.05 0.54 0.79 0.00 0.03 0.00 0.00 178.15 179.56 1ab3 n GLN 12 N -4.40 -0.04 -0.01 0.16 1.13 -0.56 0.28 117.38 113.94 1ab3 n GLN 12 Ca -0.09 1.18 -0.16 0.00 -1.94 0.00 0.00 57.00 55.99 1ab3 n GLN 12 Cb 0.55 -2.31 -0.14 0.00 0.11 0.00 0.00 30.24 28.45 1ab3 n GLN 12 CO 0.00 0.00 0.00 -1.91 -1.44 0.00 0.00 177.06 173.71 1ab3 n GLU 13 N -4.64 0.71 -0.00 -1.09 2.13 -1.07 -4.64 120.64 112.04 1ab3 n GLU 13 Ca 0.38 0.26 -0.00 0.00 0.66 0.00 0.00 57.16 58.45 1ab3 n GLU 13 Cb 1.44 -1.72 -0.00 0.00 0.27 0.00 0.00 31.44 31.43 1ab3 n GLU 13 CO 0.00 0.00 0.00 0.74 -0.41 0.00 0.00 177.13 177.46 1ab3 h PHE 14 N 0.04 0.00 -2.09 4.31 -1.00 0.52 -3.45 116.94 115.27 1ab3 h PHE 14 Ca -0.39 0.00 -0.61 0.00 2.81 0.00 0.00 57.97 59.79 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 0.05 0.00 1.04 0.00 -1.61 0.00 0.00 178.31 177.78 1ab3 n ALA 15 N -2.22 1.01 -0.55 2.45 0.00 0.80 -4.81 120.51 117.18 1ab3 n ALA 15 Ca -0.00 0.32 -0.17 0.00 0.00 0.00 0.00 53.44 53.59 1ab3 n ALA 15 Cb 0.01 -2.47 0.12 0.00 0.00 0.00 0.00 19.45 17.11 1ab3 n ALA 15 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 1ab3 n ARG 16 N 5.96 1.87 -3.67 0.00 0.00 -1.26 -4.39 116.66 115.18 1ab3 n ARG 16 Ca 0.21 -2.08 -0.01 0.00 -0.00 0.00 0.00 57.85 55.98 1ab3 n ARG 16 Cb 0.30 -1.81 -0.01 0.00 -0.00 0.00 0.00 32.46 30.93 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 -2.28 -0.08 -2.00 2.89 0.08 -1.26 -4.94 117.98 110.39 1ab3 s PHE 17 Ca 0.39 -0.09 0.17 0.00 0.12 0.00 0.00 56.93 57.52 1ab3 s PHE 17 Cb 0.33 0.58 1.03 0.00 -0.57 0.00 0.00 43.02 44.39 1ab3 s PHE 17 CO 0.07 -0.48 1.49 -0.35 -0.10 0.00 0.00 175.22 175.85 1ab3 n PRO 18 N -0.47 0.73 0.00 0.24 -0.04 -1.26 -2.60 135.00 131.60 1ab3 n PRO 18 Ca -0.07 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.39 1ab3 n PRO 18 Cb 0.62 -1.37 0.00 0.00 -0.04 0.00 0.00 33.50 32.71 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 0.40 0.42 1.16 0.55 0.00 -1.26 -4.67 105.19 101.80 1ab3 n GLY 19 Ca 0.13 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.19 1ab3 n GLY 19 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1ab3 n ASP 20 N -0.38 3.31 0.09 1.61 2.03 -1.07 -3.68 116.55 118.45 1ab3 n ASP 20 Ca 0.00 -2.42 0.07 0.00 0.52 0.00 0.00 54.79 52.96 1ab3 n ASP 20 Cb 0.04 -0.55 -0.02 0.00 -0.72 0.00 0.00 41.12 39.87 1ab3 n ASP 20 CO 0.00 0.00 0.00 0.71 -1.92 0.00 0.00 177.20 175.99 1ab3 h THR 21 N 2.14 0.20 -0.02 5.18 1.35 -1.83 -3.30 112.91 116.62 1ab3 h THR 21 Ca 0.00 -1.38 0.00 0.00 -0.55 0.00 0.00 66.41 64.48 1ab3 h THR 21 Cb 1.18 1.73 0.00 0.00 -1.73 0.00 0.00 68.15 69.33 1ab3 h THR 21 CO 0.22 0.11 -0.05 0.61 -0.25 0.00 0.00 175.52 176.16 1ab3 n GLY 22 N 1.25 0.51 3.21 5.82 0.00 -1.24 -4.67 105.19 110.06 1ab3 n GLY 22 Ca -0.03 -0.57 -0.27 0.00 0.00 0.00 0.00 46.02 45.15 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 0.96 -2.92 0.09 1.61 2.88 -1.24 -4.84 113.62 110.15 1ab3 n SER 23 Ca 0.11 -0.40 -0.00 0.00 -1.33 0.00 0.00 58.87 57.25 1ab3 n SER 23 Cb 0.49 -0.95 -0.04 0.00 -0.75 0.00 0.00 64.21 62.96 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 -2.74 0.90 -0.07 2.46 2.02 -1.94 -3.22 112.91 110.32 1ab3 h THR 24 Ca -0.43 -2.37 -0.02 0.00 0.77 0.00 0.00 66.41 64.35 1ab3 h THR 24 Cb 1.17 2.38 -0.00 0.00 -1.74 0.00 0.00 68.15 69.95 1ab3 h THR 24 CO 0.30 0.51 -0.05 -0.33 0.37 0.00 0.00 175.52 176.32 1ab3 h GLU 25 N 0.00 0.16 -0.85 6.66 5.08 -1.93 -1.55 114.58 122.14 1ab3 h GLU 25 Ca -0.07 -0.08 0.05 0.00 -1.00 0.00 0.00 59.36 58.27 1ab3 h GLU 25 Cb 1.54 -0.00 -0.06 0.00 0.50 0.00 0.00 28.75 30.73 1ab3 h GLU 25 CO 0.07 0.57 0.54 0.28 -1.00 0.00 0.00 179.01 179.46 1ab3 h VAL 26 N -0.24 1.07 -0.53 3.13 2.07 -1.82 -1.77 116.25 118.16 1ab3 h VAL 26 Ca 0.01 -0.34 -0.09 0.00 0.82 0.00 0.00 66.70 67.10 1ab3 h VAL 26 Cb 0.53 -0.02 -0.02 0.00 -1.52 0.00 0.00 31.29 30.26 1ab3 h VAL 26 CO 0.01 0.18 -0.03 0.06 0.02 0.00 0.00 177.57 177.82 1ab3 h GLN 27 N 1.00 0.95 -1.02 1.57 3.07 -1.54 -1.91 115.11 117.23 1ab3 h GLN 27 Ca 0.36 -0.31 0.26 0.00 0.09 0.00 0.00 58.65 59.05 1ab3 h GLN 27 Cb 0.11 -0.08 -0.07 0.00 0.08 0.00 0.00 27.48 27.52 1ab3 h GLN 27 CO -0.15 0.97 0.68 0.28 0.09 0.00 0.00 178.83 180.70 1ab3 h VAL 28 N 0.82 0.54 -0.25 1.86 2.07 -0.39 0.78 116.25 121.68 1ab3 h VAL 28 Ca 0.15 -0.10 -0.15 0.00 0.82 0.00 0.00 66.70 67.42 1ab3 h VAL 28 Cb 0.56 0.23 -0.00 0.00 -1.52 0.00 0.00 31.29 30.56 1ab3 h VAL 28 CO 0.03 0.05 -0.43 0.00 0.02 0.00 0.00 177.57 177.25 1ab3 h ALA 29 N 1.58 0.39 0.00 1.67 0.00 -1.06 -2.24 119.26 119.60 1ab3 h ALA 29 Ca 0.54 -0.46 0.00 0.00 0.00 0.00 0.00 54.91 54.99 1ab3 h ALA 29 Cb 1.57 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.29 1ab3 h ALA 29 CO -0.19 0.52 0.00 1.47 0.00 0.00 0.00 179.25 181.05 1ab3 n LEU 30 N -4.16 0.00 0.06 0.00 -0.00 0.22 -2.37 117.00 110.74 1ab3 n LEU 30 Ca -0.05 0.31 -0.08 0.00 -0.00 0.00 0.00 56.01 56.19 1ab3 n LEU 30 Cb 0.56 -0.31 -0.13 0.00 -0.00 0.00 0.00 43.42 43.54 1ab3 n LEU 30 CO 0.47 -0.09 0.02 0.17 -0.00 0.00 0.00 177.39 177.97 1ab3 h LEU 31 N 0.00 0.06 -0.22 1.47 8.10 0.65 -3.22 115.31 122.15 1ab3 h LEU 31 Ca 0.00 -0.07 -0.07 0.00 0.11 0.00 0.00 57.88 57.85 1ab3 h LEU 31 Cb 0.23 -0.02 -0.01 0.00 -0.44 0.00 0.00 40.66 40.42 1ab3 h LEU 31 CO 0.00 1.05 -0.14 0.00 -4.11 0.00 0.00 178.44 175.25 1ab3 h THR 32 N 0.01 1.31 0.53 0.15 1.03 -1.35 -2.92 112.91 111.67 1ab3 h THR 32 Ca -0.06 -1.24 -0.02 0.00 -0.01 0.00 0.00 66.41 65.08 1ab3 h THR 32 Cb 1.83 1.65 -0.02 0.00 -1.07 0.00 0.00 68.15 70.54 1ab3 h THR 32 CO 0.13 0.38 -0.50 0.25 -0.01 0.00 0.00 175.52 175.77 1ab3 h LEU 33 N 0.18 -1.37 -1.73 0.00 5.85 -1.64 0.76 115.31 117.36 1ab3 h LEU 33 Ca 0.04 0.11 0.01 0.00 0.84 0.00 0.00 57.88 58.88 1ab3 h LEU 33 Cb 0.65 0.45 -0.00 0.00 0.37 0.00 0.00 40.66 42.13 1ab3 h LEU 33 CO 0.04 -0.68 0.43 0.03 -0.34 0.00 0.00 178.44 177.93 1ab3 h ARG 34 N -1.03 0.00 0.03 1.25 3.08 -1.61 0.13 114.38 116.23 1ab3 h ARG 34 Ca -0.07 0.00 -0.06 0.00 0.07 0.00 0.00 59.98 59.92 1ab3 h ARG 34 Cb 0.88 0.00 0.01 0.00 0.08 0.00 0.00 29.97 30.94 1ab3 h ARG 34 CO -0.05 0.00 -0.26 0.82 -1.07 0.00 0.00 179.97 179.42 1ab3 h ILE 35 N 0.00 1.64 -0.67 2.04 5.03 -0.69 -3.01 117.51 121.85 1ab3 h ILE 35 Ca 0.01 -2.20 -0.02 0.00 -0.12 0.00 0.00 64.86 62.52 1ab3 h ILE 35 Cb 0.88 3.09 -0.03 0.00 -3.03 0.00 0.00 36.82 37.73 1ab3 h ILE 35 CO -0.00 0.59 0.32 0.78 -0.68 0.00 0.00 178.15 179.16 1ab3 h ASN 36 N -0.67 0.86 -0.16 1.72 2.35 0.31 -0.95 115.58 119.04 1ab3 h ASN 36 Ca -0.04 -0.09 0.00 0.00 -0.55 0.00 0.00 56.30 55.62 1ab3 h ASN 36 Cb 1.12 -0.22 0.00 0.00 0.05 0.00 0.00 38.32 39.27 1ab3 h ASN 36 CO 0.05 0.73 0.00 -1.14 -1.65 0.00 0.00 177.43 175.42 1ab3 n ARG 37 N -4.34 1.39 -0.02 0.81 0.63 -0.75 -3.43 116.66 110.96 1ab3 n ARG 37 Ca 0.06 -0.59 -0.16 0.00 -0.92 0.00 0.00 57.85 56.25 1ab3 n ARG 37 Cb 0.14 -1.14 -0.14 0.00 0.45 0.00 0.00 32.46 31.76 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 -0.02 1.83 0.00 6.15 -0.00 -0.36 -3.72 117.00 120.88 1ab3 n LEU 38 Ca 0.05 0.26 -0.08 0.00 -0.00 0.00 0.00 56.01 56.24 1ab3 n LEU 38 Cb 0.15 -0.51 0.08 0.00 -0.00 0.00 0.00 43.42 43.14 1ab3 n LEU 38 CO 0.04 0.66 0.54 -1.28 -0.00 0.00 0.00 177.39 177.34 1ab3 h SER 39 N 0.04 0.59 -0.33 1.96 0.87 -1.59 -2.73 113.55 112.35 1ab3 h SER 39 Ca -0.39 -0.29 -0.02 0.00 -1.23 0.00 0.00 61.79 59.86 1ab3 h SER 39 Cb 2.03 -0.17 -0.01 0.00 -0.44 0.00 0.00 62.40 63.81 1ab3 h SER 39 CO 0.07 0.97 0.03 -0.62 -0.53 0.00 0.00 176.83 176.75 1ab3 n GLU 40 N -3.99 3.06 0.00 2.24 1.02 -1.26 -3.92 120.64 117.79 1ab3 n GLU 40 Ca -0.02 -1.74 0.00 0.00 -0.02 0.00 0.00 57.16 55.38 1ab3 n GLU 40 Cb 0.56 -1.91 0.00 0.00 -0.02 0.00 0.00 31.44 30.07 1ab3 n GLU 40 CO 0.00 0.00 0.00 1.58 1.18 0.00 0.00 177.13 179.89 1ab3 n HIS 41 N 0.29 0.00 0.68 -0.32 -0.00 -1.03 -4.38 115.22 110.46 1ab3 n HIS 41 Ca 0.17 0.00 0.07 0.00 0.46 0.00 0.00 57.72 58.42 1ab3 n HIS 41 Cb 0.80 0.00 0.36 0.00 -0.12 0.00 0.00 29.99 31.03 1ab3 n HIS 41 CO 0.00 0.00 0.00 1.28 0.46 0.00 0.00 176.34 178.08 1ab3 n LEU 42 N -0.10 0.00 -0.65 0.27 4.77 -1.26 -1.75 117.00 118.27 1ab3 n LEU 42 Ca 0.00 0.26 0.02 0.00 -0.03 0.00 0.00 56.01 56.26 1ab3 n LEU 42 Cb 0.00 -0.26 0.08 0.00 -2.33 0.00 0.00 43.42 40.90 1ab3 n LEU 42 CO 0.00 -0.14 0.42 0.29 -1.33 0.00 0.00 177.39 176.63 1ab3 n LYS 43 N -1.26 1.68 0.00 3.23 4.76 -1.25 -4.00 118.16 121.31 1ab3 n LYS 43 Ca 0.07 -0.62 0.00 0.00 -2.87 0.00 0.00 58.31 54.89 1ab3 n LYS 43 Cb 0.11 -1.52 0.00 0.00 -1.84 0.00 0.00 35.03 31.78 1ab3 n LYS 43 CO 0.00 0.00 0.00 0.28 -1.37 0.00 0.00 177.40 176.31 1ab3 n VAL 44 N 0.08 0.00 0.00 -0.18 0.31 -1.04 -4.99 118.33 112.51 1ab3 n VAL 44 Ca 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.39 1ab3 n VAL 44 Cb 0.36 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.29 1ab3 n VAL 44 CO 0.00 0.00 0.00 1.41 -1.32 0.00 0.00 176.83 176.92 1ab3 n HIS 45 N -1.44 -1.16 -2.70 3.52 8.25 -0.72 -5.03 115.22 115.94 1ab3 n HIS 45 Ca 0.00 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.41 1ab3 n HIS 45 Cb 0.00 0.00 0.05 0.00 1.12 0.00 0.00 29.99 31.16 1ab3 n HIS 45 CO 0.00 0.00 0.00 0.36 0.64 0.00 0.00 176.34 177.34 1ab3 n LYS 46 N -0.86 0.33 -0.95 -0.41 2.85 -1.26 -4.91 118.16 112.95 1ab3 n LYS 46 Ca 0.00 -1.16 0.00 0.00 -1.05 0.00 0.00 58.31 56.10 1ab3 n LYS 46 Cb 0.00 -0.60 0.00 0.00 -0.65 0.00 0.00 35.03 33.78 1ab3 n LYS 46 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 1ab3 n LYS 47 N 2.06 -1.19 0.00 -1.58 5.02 -1.26 -4.90 118.16 116.30 1ab3 n LYS 47 Ca 0.08 0.30 0.00 0.00 -2.02 0.00 0.00 58.31 56.67 1ab3 n LYS 47 Cb 0.65 -4.32 0.00 0.00 -0.02 0.00 0.00 35.03 31.34 1ab3 n LYS 47 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1ab3 n ASP 48 N -0.60 0.00 -4.68 4.39 2.03 -1.26 -4.88 116.55 111.56 1ab3 n ASP 48 Ca 0.00 0.00 -0.30 0.00 0.52 0.00 0.00 54.79 55.01 1ab3 n ASP 48 Cb 0.30 0.00 0.16 0.00 -0.72 0.00 0.00 41.12 40.86 1ab3 n ASP 48 CO 0.00 0.00 0.00 -1.00 -1.92 0.00 0.00 177.20 174.28 1ab3 s HIS 49 N 0.00 1.92 -0.02 -0.67 3.76 -1.26 -4.96 115.29 114.06 1ab3 s HIS 49 Ca 0.00 1.55 0.07 0.00 -0.15 0.00 0.00 55.06 56.53 1ab3 s HIS 49 Cb 0.00 -3.20 0.13 0.00 1.11 0.00 0.00 32.58 30.61 1ab3 s HIS 49 CO 0.00 -2.67 1.06 0.72 -0.85 0.00 0.00 174.74 173.00 1ab3 n HIS 50 N -4.11 0.00 -2.25 1.40 8.25 -1.26 -4.98 115.22 112.27 1ab3 n HIS 50 Ca 0.09 -0.25 -0.41 0.00 -0.26 0.00 0.00 57.72 56.89 1ab3 n HIS 50 Cb 0.53 -0.09 -0.03 0.00 1.12 0.00 0.00 29.99 31.53 1ab3 n HIS 50 CO 0.00 0.00 0.00 -1.54 0.64 0.00 0.00 176.34 175.44 1ab3 s SER 51 N -1.47 6.94 0.00 0.41 1.04 -1.26 -4.63 113.70 114.73 1ab3 s SER 51 Ca 0.11 2.43 0.00 0.00 0.48 0.00 0.00 55.95 58.97 1ab3 s SER 51 Cb 0.12 -2.62 0.00 0.00 0.10 0.00 0.00 66.02 63.62 1ab3 s SER 51 CO -0.03 -0.46 0.00 0.00 0.98 0.00 0.00 173.24 173.73 1ab3 n HIS 52 N 2.01 0.00 0.31 5.02 1.44 -1.26 -4.87 115.22 117.87 1ab3 n HIS 52 Ca 0.04 0.00 0.20 0.00 -2.01 0.00 0.00 57.72 55.95 1ab3 n HIS 52 Cb 0.43 0.00 0.96 0.00 0.12 0.00 0.00 29.99 31.50 1ab3 n HIS 52 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 1ab3 h ARG 53 N 0.00 0.00 0.00 -1.40 2.47 -2.05 -2.46 114.38 110.94 1ab3 h ARG 53 Ca 0.00 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.72 1ab3 h ARG 53 Cb 0.00 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.32 1ab3 h ARG 53 CO 0.00 0.00 -0.54 0.41 0.56 0.00 0.00 179.97 180.40 1ab3 n GLY 54 N -0.57 0.10 1.61 0.04 0.00 -1.26 -4.50 105.19 100.61 1ab3 n GLY 54 Ca -0.01 -0.25 -0.12 0.00 0.00 0.00 0.00 46.02 45.64 1ab3 n GLY 54 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1ab3 n LEU 55 N -1.28 4.92 -0.08 0.99 7.99 -0.93 -3.88 117.00 124.73 1ab3 n LEU 55 Ca 0.01 -2.57 -0.11 0.00 -0.01 0.00 0.00 56.01 53.33 1ab3 n LEU 55 Cb 0.15 -0.69 -0.07 0.00 -0.11 0.00 0.00 43.42 42.70 1ab3 n LEU 55 CO 0.18 0.80 -1.02 0.18 -1.51 0.00 0.00 177.39 176.02 1ab3 n LEU 56 N -0.26 2.96 -0.34 2.23 4.77 -1.25 -4.51 117.00 120.60 1ab3 n LEU 56 Ca 0.29 -0.08 0.20 0.00 -0.03 0.00 0.00 56.01 56.39 1ab3 n LEU 56 Cb 1.04 -0.55 0.43 0.00 -2.33 0.00 0.00 43.42 42.01 1ab3 n LEU 56 CO 0.30 0.76 1.16 -0.03 -1.33 0.00 0.00 177.39 178.25 1ab3 h MET 57 N -0.01 0.47 -0.39 3.23 4.05 -1.89 0.25 114.93 120.64 1ab3 h MET 57 Ca -0.35 -0.03 0.03 0.00 -0.28 0.00 0.00 59.70 59.07 1ab3 h MET 57 Cb 1.54 -0.11 -0.03 0.00 -0.80 0.00 0.00 31.60 32.20 1ab3 h MET 57 CO -0.06 0.31 0.19 0.00 0.23 0.00 0.00 176.91 177.59 1ab3 h MET 58 N 0.49 0.38 0.00 0.39 -0.00 -1.82 -0.64 114.93 113.73 1ab3 h MET 58 Ca 0.66 -0.02 -0.02 0.00 -0.00 0.00 0.00 59.70 60.32 1ab3 h MET 58 Cb 1.40 -0.09 -0.00 0.00 -0.00 0.00 0.00 31.60 32.91 1ab3 h MET 58 CO -0.48 0.25 -0.09 0.28 -0.00 0.00 0.00 176.91 176.87 1ab3 h VAL 59 N 0.39 1.04 -0.61 -0.10 2.07 -0.76 -2.75 116.25 115.54 1ab3 h VAL 59 Ca 0.17 -0.31 -0.37 0.00 0.82 0.00 0.00 66.70 67.02 1ab3 h VAL 59 Cb 0.08 1.17 -0.13 0.00 -1.52 0.00 0.00 31.29 30.89 1ab3 h VAL 59 CO -0.12 0.09 0.06 0.61 0.02 0.00 0.00 177.57 178.23 1ab3 n GLY 60 N -1.27 3.77 0.69 2.17 0.00 -0.25 -3.66 105.19 106.64 1ab3 n GLY 60 Ca -0.03 -1.58 -0.02 0.00 0.00 0.00 0.00 46.02 44.39 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 1.55 0.00 0.00 1.61 1.13 -1.04 -4.91 117.38 115.72 1ab3 n GLN 61 Ca 0.46 -0.49 0.00 0.00 -1.94 0.00 0.00 57.00 55.03 1ab3 n GLN 61 Cb 0.70 0.09 0.00 0.00 0.11 0.00 0.00 30.24 31.14 1ab3 n GLN 61 CO 0.00 0.00 0.00 -2.13 -1.44 0.00 0.00 177.06 173.49 1ab3 n ARG 62 N 0.03 0.00 0.00 -1.09 0.63 -1.24 -4.45 116.66 110.54 1ab3 n ARG 62 Ca -0.08 0.00 0.05 0.00 -0.92 0.00 0.00 57.85 56.90 1ab3 n ARG 62 Cb 0.61 -0.17 0.20 0.00 0.45 0.00 0.00 32.46 33.55 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 -1.52 0.00 -1.01 -0.14 0.00 -1.25 -3.51 116.66 109.23 1ab3 n ARG 63 Ca 0.00 0.34 -0.05 0.00 -0.00 0.00 0.00 57.85 58.14 1ab3 n ARG 63 Cb 0.00 -1.50 -0.04 0.00 0.00 0.00 0.00 32.46 30.92 1ab3 n ARG 63 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17 1ab3 n ARG 64 N -1.50 0.10 0.15 -0.14 1.74 -1.26 -4.94 116.66 110.80 1ab3 n ARG 64 Ca 0.02 -0.76 0.10 0.00 -0.77 0.00 0.00 57.85 56.44 1ab3 n ARG 64 Cb 0.11 0.48 0.52 0.00 -1.02 0.00 0.00 32.46 32.56 1ab3 n ARG 64 CO 0.00 0.00 0.00 1.47 -1.52 0.00 0.00 177.63 177.58 1ab3 n LEU 65 N -0.11 0.50 -0.02 0.55 -0.00 -1.23 -2.18 117.00 114.51 1ab3 n LEU 65 Ca -0.20 0.73 -0.10 0.00 -0.00 0.00 0.00 56.01 56.43 1ab3 n LEU 65 Cb 0.60 -0.79 -0.04 0.00 -0.00 0.00 0.00 43.42 43.19 1ab3 n LEU 65 CO -0.11 -0.90 0.92 0.17 -0.00 0.00 0.00 177.39 177.48 1ab3 h LEU 66 N 0.00 0.14 -1.65 1.47 8.10 -1.92 -0.43 115.31 121.03 1ab3 h LEU 66 Ca 0.00 0.00 0.00 0.00 0.11 0.00 0.00 57.88 57.99 1ab3 h LEU 66 Cb 0.02 -0.03 0.00 0.00 -0.44 0.00 0.00 40.66 40.22 1ab3 h LEU 66 CO 0.00 0.10 0.26 0.08 -4.11 0.00 0.00 178.44 174.77 1ab3 h ARG 67 N 0.18 0.00 0.00 0.17 0.11 -1.80 0.30 114.38 113.34 1ab3 h ARG 67 Ca 0.06 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.14 1ab3 h ARG 67 Cb -0.01 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.07 1ab3 h ARG 67 CO -0.03 0.00 0.00 0.66 0.10 0.00 0.00 179.97 180.70 1ab3 n TYR 68 N -2.56 0.00 -0.08 4.08 4.02 -0.21 -4.23 117.16 118.18 1ab3 n TYR 68 Ca -0.02 0.00 -0.12 0.00 -0.01 0.00 0.00 57.90 57.75 1ab3 n TYR 68 Cb 0.30 -0.25 -0.07 0.00 -0.02 0.00 0.00 39.34 39.29 1ab3 n TYR 68 CO 0.00 0.00 0.00 1.25 -1.01 0.00 0.00 176.86 177.10 1ab3 h LEU 69 N 0.00 0.00 -1.63 7.72 5.85 -1.32 -3.27 115.31 122.66 1ab3 h LEU 69 Ca 0.00 -0.40 0.15 0.00 0.84 0.00 0.00 57.88 58.47 1ab3 h LEU 69 Cb 0.00 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.01 1ab3 h LEU 69 CO 0.00 1.04 0.67 -0.61 -0.34 0.00 0.00 178.44 179.20 1ab3 h GLN 70 N -1.00 0.00 0.03 1.25 -0.00 -1.00 0.36 115.11 114.74 1ab3 h GLN 70 Ca -0.13 0.00 -0.26 0.00 -0.00 0.00 0.00 58.65 58.27 1ab3 h GLN 70 Cb 0.83 0.00 0.02 0.00 0.00 0.00 0.00 27.48 28.33 1ab3 h GLN 70 CO -0.08 0.00 -1.02 0.00 0.00 0.00 0.00 178.83 177.73 1ab3 h ARG 71 N 0.00 0.63 -0.70 1.69 3.08 -0.64 -3.14 114.38 115.31 1ab3 h ARG 71 Ca 0.24 -0.72 0.00 0.00 0.07 0.00 0.00 59.98 59.57 1ab3 h ARG 71 Cb 1.58 0.22 0.00 0.00 0.08 0.00 0.00 29.97 31.85 1ab3 h ARG 71 CO -0.00 1.31 0.00 0.39 -1.07 0.00 0.00 179.97 180.59 1ab3 n GLU 72 N -3.91 2.08 0.00 0.04 1.02 0.12 -4.72 120.64 115.28 1ab3 n GLU 72 Ca -0.12 -0.98 0.00 0.00 -0.02 0.00 0.00 57.16 56.04 1ab3 n GLU 72 Cb 0.87 -1.60 0.00 0.00 -0.02 0.00 0.00 31.44 30.69 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 0.20 0.00 0.14 1.62 9.92 -0.89 -4.98 116.55 122.57 1ab3 n ASP 73 Ca 0.09 0.00 0.01 0.00 -0.53 0.00 0.00 54.79 54.36 1ab3 n ASP 73 Cb 0.46 0.00 0.15 0.00 -0.64 0.00 0.00 41.12 41.10 1ab3 n ASP 73 CO 0.00 0.00 0.00 1.55 0.13 0.00 0.00 177.20 178.88 1ab3 h PRO 74 N 0.00 0.00 0.04 -0.24 0.13 -1.83 -3.02 132.00 127.07 1ab3 h PRO 74 Ca 0.00 0.00 -0.25 0.00 -0.87 0.00 0.00 66.00 64.88 1ab3 h PRO 74 Cb 0.00 0.00 0.01 0.00 0.13 0.00 0.00 31.00 31.14 1ab3 h PRO 74 CO 0.00 0.57 -1.05 1.05 -0.23 0.00 0.00 178.00 178.34 1ab3 h GLU 75 N 0.00 0.49 0.00 0.86 4.11 -1.95 -2.78 114.58 115.30 1ab3 h GLU 75 Ca -0.01 -0.57 0.00 0.00 0.07 0.00 0.00 59.36 58.85 1ab3 h GLU 75 Cb 1.20 0.17 0.00 0.00 0.50 0.00 0.00 28.75 30.63 1ab3 h GLU 75 CO 0.07 1.21 0.00 0.00 0.07 0.00 0.00 179.01 180.36 1ab3 h ARG 76 N 0.25 0.00 -0.99 1.06 3.08 -1.88 -1.73 114.38 114.17 1ab3 h ARG 76 Ca -0.11 0.00 -0.19 0.00 0.07 0.00 0.00 59.98 59.75 1ab3 h ARG 76 Cb 1.71 0.00 -0.11 0.00 0.08 0.00 0.00 29.97 31.64 1ab3 h ARG 76 CO 0.19 0.00 0.24 0.98 -1.07 0.00 0.00 179.97 180.31 1ab3 n TYR 77 N -2.35 1.18 -2.39 3.04 9.36 -1.05 -3.72 117.16 121.22 1ab3 n TYR 77 Ca -0.00 -0.97 0.02 0.00 3.32 0.00 0.00 57.90 60.27 1ab3 n TYR 77 Cb 0.12 -0.50 0.00 0.00 -0.63 0.00 0.00 39.34 38.33 1ab3 n TYR 77 CO 0.00 0.00 0.00 0.54 0.22 0.00 0.00 176.86 177.62 1ab3 n ARG 78 N -0.12 0.00 0.05 2.98 5.12 -0.65 -4.81 116.66 119.24 1ab3 n ARG 78 Ca 0.23 -1.76 0.00 0.00 -1.93 0.00 0.00 57.85 54.38 1ab3 n ARG 78 Cb 0.94 0.05 0.00 0.00 -1.16 0.00 0.00 32.46 32.29 1ab3 n ARG 78 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1ab3 n ALA 79 N 0.39 3.00 1.23 7.54 0.00 -1.24 -4.75 120.51 126.67 1ab3 n ALA 79 Ca 0.00 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.54 1ab3 n ALA 79 Cb 1.05 0.05 0.59 0.00 0.00 0.00 0.00 19.45 21.14 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 -2.97 0.00 0.06 0.00 4.77 -1.26 -2.30 117.00 115.30 1ab3 n LEU 80 Ca 0.00 0.03 -0.10 0.00 -0.03 0.00 0.00 56.01 55.91 1ab3 n LEU 80 Cb 0.00 -0.03 0.01 0.00 -2.33 0.00 0.00 43.42 41.07 1ab3 n LEU 80 CO 0.00 -0.01 0.31 0.16 -1.33 0.00 0.00 177.39 176.52 1ab3 h ILE 81 N 0.00 1.39 -0.01 -0.08 -0.00 -1.87 -2.83 117.51 114.11 1ab3 h ILE 81 Ca 0.00 -2.25 0.00 0.00 -0.00 0.00 0.00 64.86 62.61 1ab3 h ILE 81 Cb 0.02 2.21 0.00 0.00 -0.00 0.00 0.00 36.82 39.05 1ab3 h ILE 81 CO 0.00 0.67 -0.12 -1.84 -0.00 0.00 0.00 178.15 176.87 1ab3 n GLU 82 N -3.80 1.25 -0.73 0.16 0.28 -0.97 -3.85 120.64 112.98 1ab3 n GLU 82 Ca -0.05 -0.71 0.06 0.00 -0.16 0.00 0.00 57.16 56.30 1ab3 n GLU 82 Cb 0.74 -1.49 0.18 0.00 1.43 0.00 0.00 31.44 32.31 1ab3 n GLU 82 CO 0.00 0.00 0.00 1.63 -0.16 0.00 0.00 177.13 178.60 1ab3 n LYS 83 N -0.25 1.35 0.08 3.44 5.02 -1.09 -4.88 118.16 121.83 1ab3 n LYS 83 Ca 0.16 -3.11 0.00 0.00 -2.02 0.00 0.00 58.31 53.34 1ab3 n LYS 83 Cb 0.34 -1.38 0.00 0.00 -0.02 0.00 0.00 35.03 33.97 1ab3 n LYS 83 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 1ab3 n LEU 84 N -0.88 -0.64 0.00 -0.35 4.77 -1.09 -4.98 117.00 113.83 1ab3 n LEU 84 Ca 0.17 0.27 0.00 0.00 -0.03 0.00 0.00 56.01 56.42 1ab3 n LEU 84 Cb 0.76 0.75 0.00 0.00 -2.33 0.00 0.00 43.42 42.60 1ab3 n LEU 84 CO -0.04 -0.48 0.00 0.61 -1.33 0.00 0.00 177.39 176.15 1ab3 n GLY 85 N 0.57 -0.03 0.00 -0.72 0.00 -1.26 -4.99 105.19 98.76 1ab3 n GLY 85 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 0.00 0.00 0.00 -0.61 0.13 -1.25 -5.00 119.36 112.63 1ab3 n ILE 86 Ca 0.00 0.00 0.00 0.00 -1.10 0.00 0.00 62.75 61.65 1ab3 n ILE 86 Cb 0.00 -0.26 0.00 0.00 -0.84 0.00 0.00 39.64 38.54 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 -0.31 0.00 0.00 9.51 5.12 -1.26 -5.04 116.66 124.68 1ab3 n ARG 87 Ca 0.00 0.00 0.15 0.00 -1.93 0.00 0.00 57.85 56.07 1ab3 n ARG 87 Cb 0.00 0.00 0.79 0.00 -1.16 0.00 0.00 32.46 32.09 1ab3 n ARG 87 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11