#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 -3.25 0.52 2.08 -1.26 -4.94 119.36 112.51 1ab3 n ILE 2 Ca 0.00 -0.29 0.00 0.00 0.56 0.00 0.00 62.75 63.02 1ab3 n ILE 2 Cb 0.00 -0.66 0.00 0.00 -0.75 0.00 0.00 39.64 38.23 1ab3 n ILE 2 CO 0.00 0.00 0.00 1.07 0.56 0.00 0.00 176.55 178.18 1ab3 n THR 3 N -4.36 0.00 0.01 1.39 5.66 -1.26 -4.93 114.28 110.79 1ab3 n THR 3 Ca 0.02 0.00 -0.00 0.00 -3.05 0.00 0.00 64.05 61.02 1ab3 n THR 3 Cb 0.60 0.00 -0.00 0.00 -1.55 0.00 0.00 70.33 69.38 1ab3 n THR 3 CO 0.00 0.00 0.00 0.11 -3.05 0.00 0.00 175.07 172.13 1ab3 h LYS 4 N 0.00 -0.01 -0.75 1.09 1.57 -2.03 -3.13 116.57 113.31 1ab3 h LYS 4 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1ab3 h LYS 4 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.31 1ab3 h LYS 4 CO 0.00 -0.01 0.00 0.39 -0.57 0.00 0.00 179.45 179.26 1ab3 n GLU 5 N -2.04 2.41 -0.03 3.15 1.02 -1.26 -3.66 120.64 120.23 1ab3 n GLU 5 Ca -0.00 -1.21 0.13 0.00 -0.02 0.00 0.00 57.16 56.05 1ab3 n GLU 5 Cb 0.01 -1.71 0.47 0.00 -0.02 0.00 0.00 31.44 30.18 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 0.27 1.70 0.00 3.49 -0.58 -1.18 -3.82 120.64 120.52 1ab3 n GLU 6 Ca 0.11 -1.03 0.00 0.00 -0.42 0.00 0.00 57.16 55.82 1ab3 n GLU 6 Cb 0.56 -1.45 0.00 0.00 -0.57 0.00 0.00 31.44 29.98 1ab3 n GLU 6 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 1ab3 n LYS 7 N 0.25 1.06 -0.27 3.49 5.02 -1.24 -4.46 118.16 122.01 1ab3 n LYS 7 Ca 0.18 -0.07 0.27 0.00 -2.02 0.00 0.00 58.31 56.67 1ab3 n LYS 7 Cb 0.35 -0.37 0.63 0.00 -0.02 0.00 0.00 35.03 35.62 1ab3 n LYS 7 CO 0.00 0.00 0.00 1.96 -0.52 0.00 0.00 177.40 178.84 1ab3 h GLN 8 N 0.00 0.18 0.00 1.97 1.08 -1.72 -3.37 115.11 113.24 1ab3 h GLN 8 Ca 0.00 -0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.19 1ab3 h GLN 8 Cb 0.15 -0.04 0.00 0.00 -0.05 0.00 0.00 27.48 27.54 1ab3 h GLN 8 CO 0.00 0.12 0.00 1.17 -0.95 0.00 0.00 178.83 179.17 1ab3 n LYS 9 N -4.39 0.00 -0.00 1.46 4.81 -1.26 -5.02 118.16 113.75 1ab3 n LYS 9 Ca 0.23 0.00 -0.00 0.00 -0.87 0.00 0.00 58.31 57.67 1ab3 n LYS 9 Cb 0.97 0.00 -0.00 0.00 0.02 0.00 0.00 35.03 36.02 1ab3 n LYS 9 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 1ab3 h VAL 10 N 0.00 0.00 -0.22 3.15 2.07 -1.78 -3.33 116.25 116.14 1ab3 h VAL 10 Ca 0.00 -0.03 -0.08 0.00 0.82 0.00 0.00 66.70 67.42 1ab3 h VAL 10 Cb 0.00 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 29.77 1ab3 h VAL 10 CO 0.00 0.00 -0.16 0.16 0.02 0.00 0.00 177.57 177.59 1ab3 h ILE 11 N -0.03 1.32 -1.35 4.57 -2.65 -1.89 -1.31 117.51 116.17 1ab3 h ILE 11 Ca 0.00 -1.28 0.45 0.00 1.03 0.00 0.00 64.86 65.06 1ab3 h ILE 11 Cb 0.00 1.68 -0.12 0.00 -2.05 0.00 0.00 36.82 36.33 1ab3 h ILE 11 CO 0.00 0.39 0.89 0.00 0.03 0.00 0.00 178.15 179.46 1ab3 n GLN 12 N -4.47 -0.03 -0.01 0.16 1.13 -1.26 0.28 117.38 113.19 1ab3 n GLN 12 Ca -0.05 1.14 -0.18 0.00 -1.94 0.00 0.00 57.00 55.97 1ab3 n GLN 12 Cb 0.38 -2.29 -0.14 0.00 0.11 0.00 0.00 30.24 28.29 1ab3 n GLN 12 CO 0.00 0.00 0.00 0.39 -1.44 0.00 0.00 177.06 176.01 1ab3 n GLU 13 N -4.46 0.72 -0.00 -1.09 1.02 -1.07 -4.65 120.64 111.11 1ab3 n GLU 13 Ca 0.38 0.26 -0.00 0.00 -0.02 0.00 0.00 57.16 57.78 1ab3 n GLU 13 Cb 1.51 -1.72 -0.00 0.00 -0.02 0.00 0.00 31.44 31.21 1ab3 n GLU 13 CO 0.00 0.00 0.00 0.74 1.18 0.00 0.00 177.13 179.05 1ab3 h PHE 14 N 0.05 0.00 -2.69 -0.32 0.04 0.51 -3.46 116.94 111.08 1ab3 h PHE 14 Ca -0.40 0.00 -0.53 0.00 2.80 0.00 0.00 57.97 59.84 1ab3 h PHE 14 Cb 2.03 0.00 0.04 0.00 2.20 0.00 0.00 35.95 40.22 1ab3 h PHE 14 CO 0.06 0.00 0.99 0.00 -0.60 0.00 0.00 178.31 178.76 1ab3 s ALA 15 N -2.98 3.78 -0.33 2.45 0.00 0.82 -4.85 121.76 120.64 1ab3 s ALA 15 Ca -0.01 1.38 0.03 0.00 0.00 0.00 0.00 51.96 53.37 1ab3 s ALA 15 Cb 0.00 -3.69 0.48 0.00 0.00 0.00 0.00 23.12 19.91 1ab3 s ALA 15 CO 0.01 -1.01 1.61 2.89 0.00 0.00 0.00 175.76 179.27 1ab3 n ARG 16 N 4.86 2.05 -3.66 0.00 0.00 -1.26 -4.11 116.66 114.54 1ab3 n ARG 16 Ca 0.16 -2.10 -0.01 0.00 -0.00 0.00 0.00 57.85 55.90 1ab3 n ARG 16 Cb 0.38 -1.84 -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 -2.28 -0.08 -2.00 2.89 0.08 -1.26 -4.93 117.98 110.40 1ab3 s PHE 17 Ca 0.39 -0.08 0.21 0.00 0.12 0.00 0.00 56.93 57.57 1ab3 s PHE 17 Cb 0.33 0.57 1.25 0.00 -0.57 0.00 0.00 43.02 44.60 1ab3 s PHE 17 CO 0.08 -0.45 1.65 -0.35 -0.10 0.00 0.00 175.22 176.05 1ab3 n PRO 18 N -0.46 0.71 0.00 0.24 -0.04 -1.26 -2.48 135.00 131.72 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 -1.46 0.00 0.00 -0.04 0.00 0.00 33.50 32.62 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 0.15 1.19 0.55 0.00 -1.26 -4.66 105.19 101.56 1ab3 n GLY 19 Ca 0.16 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.22 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 -0.32 3.38 0.08 1.61 -0.08 -1.03 -3.69 116.55 116.50 1ab3 n ASP 20 Ca 0.00 -2.45 0.08 0.00 -1.51 0.00 0.00 54.79 50.91 1ab3 n ASP 20 Cb 0.04 -0.57 -0.02 0.00 2.34 0.00 0.00 41.12 42.91 1ab3 n ASP 20 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1ab3 h THR 21 N 2.11 0.17 -0.01 5.18 1.03 -1.83 -3.32 112.91 116.25 1ab3 h THR 21 Ca 0.00 -1.33 0.00 0.00 -0.01 0.00 0.00 66.41 65.07 1ab3 h THR 21 Cb 1.22 1.69 0.00 0.00 -1.07 0.00 0.00 68.15 69.99 1ab3 h THR 21 CO 0.24 0.10 -0.62 0.61 -0.01 0.00 0.00 175.52 175.84 1ab3 n GLY 22 N 1.25 -0.29 3.00 2.99 0.00 -1.24 -4.46 105.19 106.44 1ab3 n GLY 22 Ca -0.03 -0.58 -0.17 0.00 0.00 0.00 0.00 46.02 45.24 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 -0.55 -3.02 0.06 1.61 2.88 -1.25 -4.73 113.62 108.62 1ab3 n SER 23 Ca 0.07 -0.39 -0.10 0.00 -1.33 0.00 0.00 58.87 57.12 1ab3 n SER 23 Cb 0.39 -0.76 -0.13 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 -2.71 1.51 0.50 2.46 2.02 -1.93 -3.07 112.91 111.68 1ab3 h THR 24 Ca -0.23 -3.21 -0.02 0.00 0.77 0.00 0.00 66.41 63.72 1ab3 h THR 24 Cb 0.73 2.80 0.00 0.00 -1.74 0.00 0.00 68.15 69.95 1ab3 h THR 24 CO 0.14 0.88 -0.24 -0.33 0.37 0.00 0.00 175.52 176.35 1ab3 h GLU 25 N 0.02 -0.64 -0.74 6.66 5.08 -1.93 -1.77 114.58 121.26 1ab3 h GLU 25 Ca -0.09 0.04 0.21 0.00 -1.00 0.00 0.00 59.36 58.53 1ab3 h GLU 25 Cb 1.86 0.15 -0.03 0.00 0.50 0.00 0.00 28.75 31.23 1ab3 h GLU 25 CO 0.14 -0.43 0.53 0.28 -1.00 0.00 0.00 179.01 178.53 1ab3 h VAL 26 N -0.94 0.63 0.09 3.13 2.07 -1.80 -1.06 116.25 118.38 1ab3 h VAL 26 Ca -0.07 -0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.44 1ab3 h VAL 26 Cb 0.51 0.62 0.00 0.00 -1.52 0.00 0.00 31.29 30.91 1ab3 h VAL 26 CO 0.11 0.00 -0.04 1.56 0.02 0.00 0.00 177.57 179.22 1ab3 h GLN 27 N 0.01 -0.11 -1.25 1.57 4.20 -1.43 -2.24 115.11 115.86 1ab3 h GLN 27 Ca 0.35 0.01 0.36 0.00 0.06 0.00 0.00 58.65 59.43 1ab3 h GLN 27 Cb 1.40 0.03 -0.06 0.00 0.30 0.00 0.00 27.48 29.14 1ab3 h GLN 27 CO -0.01 0.31 0.88 0.28 -0.67 0.00 0.00 178.83 179.62 1ab3 h VAL 28 N -0.58 0.37 -0.15 -0.54 2.07 -0.28 1.09 116.25 118.23 1ab3 h VAL 28 Ca -0.01 -0.02 -0.07 0.00 0.82 0.00 0.00 66.70 67.42 1ab3 h VAL 28 Cb 0.48 0.30 -0.00 0.00 -1.52 0.00 0.00 31.29 30.55 1ab3 h VAL 28 CO 0.02 0.01 -0.18 0.00 0.02 0.00 0.00 177.57 177.45 1ab3 h ALA 29 N 1.41 0.23 0.00 1.67 0.00 -1.14 -2.15 119.26 119.28 1ab3 h ALA 29 Ca 0.62 -0.34 0.00 0.00 0.00 0.00 0.00 54.91 55.19 1ab3 h ALA 29 Cb 2.31 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 20.05 1ab3 h ALA 29 CO -0.08 0.14 0.00 1.47 0.00 0.00 0.00 179.25 180.79 1ab3 n LEU 30 N -4.51 0.08 0.10 0.00 -0.00 0.34 -1.76 117.00 111.26 1ab3 n LEU 30 Ca -0.06 0.52 -0.04 0.00 -0.00 0.00 0.00 56.01 56.44 1ab3 n LEU 30 Cb 0.39 -0.52 0.15 0.00 -0.00 0.00 0.00 43.42 43.44 1ab3 n LEU 30 CO 0.40 -0.34 0.50 0.17 -0.00 0.00 0.00 177.39 178.13 1ab3 h LEU 31 N 0.00 0.20 0.03 1.47 8.10 0.07 -3.10 115.31 122.08 1ab3 h LEU 31 Ca 0.00 -0.11 -0.27 0.00 0.11 0.00 0.00 57.88 57.60 1ab3 h LEU 31 Cb 0.22 -0.06 0.02 0.00 -0.44 0.00 0.00 40.66 40.40 1ab3 h LEU 31 CO 0.00 0.74 -1.13 0.00 -4.11 0.00 0.00 178.44 173.94 1ab3 h THR 32 N 0.14 1.32 0.24 0.15 1.03 -1.34 -3.20 112.91 111.25 1ab3 h THR 32 Ca -0.00 -2.45 -0.01 0.00 -0.01 0.00 0.00 66.41 63.94 1ab3 h THR 32 Cb 1.07 2.57 -0.01 0.00 -1.07 0.00 0.00 68.15 70.71 1ab3 h THR 32 CO 0.09 0.74 -0.26 -0.07 -0.01 0.00 0.00 175.52 176.01 1ab3 h LEU 33 N 0.28 -0.72 -1.76 0.00 -0.00 -1.53 0.19 115.31 111.78 1ab3 h LEU 33 Ca -0.15 0.06 0.00 0.00 -0.00 0.00 0.00 57.88 57.79 1ab3 h LEU 33 Cb 1.80 0.24 0.00 0.00 -0.00 0.00 0.00 40.66 42.70 1ab3 h LEU 33 CO 0.21 -0.34 0.38 0.03 -0.00 0.00 0.00 178.44 178.73 1ab3 h ARG 34 N -0.51 0.00 0.13 1.13 -0.00 -1.69 -0.32 114.38 113.12 1ab3 h ARG 34 Ca -0.03 0.00 -0.01 0.00 -0.50 0.00 0.00 59.98 59.44 1ab3 h ARG 34 Cb 0.44 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.42 1ab3 h ARG 34 CO -0.04 0.00 -0.06 0.82 0.00 0.00 0.00 179.97 180.69 1ab3 h ILE 35 N 0.00 0.98 -0.76 2.04 5.03 -0.99 -2.63 117.51 121.17 1ab3 h ILE 35 Ca 0.00 -1.23 -0.01 0.00 -0.12 0.00 0.00 64.86 63.50 1ab3 h ILE 35 Cb 0.76 1.65 -0.04 0.00 -3.03 0.00 0.00 36.82 36.17 1ab3 h ILE 35 CO 0.00 0.26 0.42 0.78 -0.68 0.00 0.00 178.15 178.92 1ab3 h ASN 36 N -0.83 0.93 -0.13 1.72 2.35 -0.03 -0.90 115.58 118.69 1ab3 h ASN 36 Ca -0.02 -0.07 0.00 0.00 -0.55 0.00 0.00 56.30 55.66 1ab3 h ASN 36 Cb 0.55 -0.24 0.00 0.00 0.05 0.00 0.00 38.32 38.68 1ab3 h ASN 36 CO 0.03 0.75 0.00 0.54 -1.65 0.00 0.00 177.43 177.10 1ab3 n ARG 37 N -4.36 1.31 -0.05 0.81 3.00 -0.81 -3.55 116.66 113.01 1ab3 n ARG 37 Ca 0.08 -0.48 -0.22 0.00 -0.01 0.00 0.00 57.85 57.22 1ab3 n ARG 37 Cb 0.10 -1.11 -0.13 0.00 0.00 0.00 0.00 32.46 31.31 1ab3 n ARG 37 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.63 177.52 1ab3 n LEU 38 N -0.12 2.42 -0.20 0.55 7.94 -0.35 -3.56 117.00 123.69 1ab3 n LEU 38 Ca 0.05 0.24 -0.08 0.00 -1.11 0.00 0.00 56.01 55.11 1ab3 n LEU 38 Cb 0.12 -1.04 0.06 0.00 0.53 0.00 0.00 43.42 43.08 1ab3 n LEU 38 CO 0.03 0.69 0.85 -1.28 -1.11 0.00 0.00 177.39 176.57 1ab3 h SER 39 N -0.29 1.00 -0.30 1.96 0.87 -1.60 -2.30 113.55 112.89 1ab3 h SER 39 Ca -0.44 -0.27 0.00 0.00 -1.23 0.00 0.00 61.79 59.85 1ab3 h SER 39 Cb 1.80 -0.27 0.00 0.00 -0.44 0.00 0.00 62.40 63.49 1ab3 h SER 39 CO -0.04 1.04 0.00 -0.62 -0.53 0.00 0.00 176.83 176.68 1ab3 n GLU 40 N -4.19 2.99 -0.10 2.24 4.71 -1.25 -4.07 120.64 120.97 1ab3 n GLU 40 Ca 0.03 -1.61 -0.20 0.00 -0.01 0.00 0.00 57.16 55.37 1ab3 n GLU 40 Cb 0.33 -1.89 -0.10 0.00 -1.01 0.00 0.00 31.44 28.78 1ab3 n GLU 40 CO 0.00 0.00 0.00 0.72 0.09 0.00 0.00 177.13 177.94 1ab3 n HIS 41 N 0.33 0.98 1.40 -0.32 8.25 -0.86 -4.09 115.22 120.90 1ab3 n HIS 41 Ca 0.14 0.43 0.14 0.00 -0.26 0.00 0.00 57.72 58.17 1ab3 n HIS 41 Cb 0.73 -1.05 0.74 0.00 1.12 0.00 0.00 29.99 31.53 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 -4.45 0.00 -0.82 2.41 4.77 -1.25 -1.57 117.00 116.09 1ab3 n LEU 42 Ca -0.29 0.26 0.02 0.00 -0.03 0.00 0.00 56.01 55.97 1ab3 n LEU 42 Cb 0.63 -0.26 0.11 0.00 -2.33 0.00 0.00 43.42 41.57 1ab3 n LEU 42 CO 0.17 -0.01 0.45 0.29 -1.33 0.00 0.00 177.39 176.96 1ab3 n LYS 43 N -1.26 2.01 0.00 3.23 5.02 -1.26 -4.05 118.16 121.85 1ab3 n LYS 43 Ca 0.14 -0.87 0.00 0.00 -2.02 0.00 0.00 58.31 55.56 1ab3 n LYS 43 Cb 0.22 -1.63 0.00 0.00 -0.02 0.00 0.00 35.03 33.60 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 0.17 0.00 0.00 -0.18 0.31 -1.20 -5.08 118.33 112.35 1ab3 n VAL 44 Ca 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.41 1ab3 n VAL 44 Cb 0.47 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.40 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 -1.35 -1.24 0.00 3.52 8.25 -0.61 -5.04 115.22 118.75 1ab3 n HIS 45 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 1ab3 n HIS 45 Cb 0.00 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.11 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 -1.15 0.00 -1.24 -0.41 2.85 -1.26 -4.91 118.16 112.04 1ab3 n LYS 46 Ca 0.00 0.00 -0.08 0.00 -1.05 0.00 0.00 58.31 57.18 1ab3 n LYS 46 Cb 0.00 0.00 -0.04 0.00 -0.65 0.00 0.00 35.03 34.34 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 0.00 -1.70 0.26 -1.58 4.76 -1.26 -4.84 118.16 113.80 1ab3 n LYS 47 Ca 0.00 0.78 -0.16 0.00 -2.87 0.00 0.00 58.31 56.06 1ab3 n LYS 47 Cb 0.00 -5.17 -0.08 0.00 -1.84 0.00 0.00 35.03 27.94 1ab3 n LYS 47 CO 0.00 0.00 0.00 -0.44 -1.37 0.00 0.00 177.40 175.59 1ab3 h ASP 48 N 0.00 -0.86 -4.51 4.39 3.32 -1.99 -3.48 116.42 113.29 1ab3 h ASP 48 Ca -0.17 0.06 0.00 0.00 0.02 0.00 0.00 57.03 56.95 1ab3 h ASP 48 Cb 1.10 0.27 0.00 0.00 0.22 0.00 0.00 39.33 40.92 1ab3 h ASP 48 CO 0.25 -0.49 -0.27 1.57 -1.72 0.00 0.00 179.24 178.57 1ab3 n HIS 49 N -5.45 -2.25 -2.06 4.55 -0.00 -1.26 -4.99 115.22 103.77 1ab3 n HIS 49 Ca -0.11 0.90 -0.01 0.00 -0.00 0.00 0.00 57.72 58.50 1ab3 n HIS 49 Cb 0.35 -3.21 -0.01 0.00 -0.00 0.00 0.00 29.99 27.11 1ab3 n HIS 49 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 1ab3 n HIS 50 N -0.57 0.00 -3.61 1.57 -0.00 -1.26 -5.12 115.22 106.23 1ab3 n HIS 50 Ca 0.07 -0.17 -0.02 0.00 -0.00 0.00 0.00 57.72 57.60 1ab3 n HIS 50 Cb 0.34 0.19 -0.02 0.00 -0.00 0.00 0.00 29.99 30.50 1ab3 n HIS 50 CO 0.00 0.00 0.00 -1.12 -0.00 0.00 0.00 176.34 175.22 1ab3 s SER 51 N -0.67 -0.08 0.00 0.26 0.01 -1.26 -5.05 113.70 106.91 1ab3 s SER 51 Ca 0.04 -0.02 0.00 0.00 1.31 0.00 0.00 55.95 57.28 1ab3 s SER 51 Cb 0.04 0.09 0.00 0.00 0.21 0.00 0.00 66.02 66.37 1ab3 s SER 51 CO -0.02 -0.16 0.00 1.41 0.41 0.00 0.00 173.24 174.89 1ab3 n HIS 52 N -0.14 0.00 0.30 2.43 8.25 -1.26 -4.96 115.22 119.85 1ab3 n HIS 52 Ca 0.00 0.00 0.17 0.00 -0.26 0.00 0.00 57.72 57.63 1ab3 n HIS 52 Cb 0.58 0.00 0.73 0.00 1.12 0.00 0.00 29.99 32.43 1ab3 n HIS 52 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1ab3 h ARG 53 N 0.00 0.00 -0.43 -0.41 3.08 -2.04 -1.66 114.38 112.92 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 -0.18 1.39 0.00 0.04 0.00 -1.26 -4.03 105.19 101.16 1ab3 n GLY 54 Ca 0.00 -0.61 0.00 0.00 0.00 0.00 0.00 46.02 45.41 1ab3 n GLY 54 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 1ab3 n LEU 55 N 1.09 0.00 -0.46 0.99 -0.00 -0.63 -3.81 117.00 114.18 1ab3 n LEU 55 Ca 0.18 0.00 0.42 0.00 -0.00 0.00 0.00 56.01 56.61 1ab3 n LEU 55 Cb 0.49 0.00 0.70 0.00 -0.00 0.00 0.00 43.42 44.61 1ab3 n LEU 55 CO 0.14 -0.53 1.38 -0.07 -0.00 0.00 0.00 177.39 178.31 1ab3 h LEU 56 N 0.00 0.00 0.16 -1.96 3.38 -1.91 0.14 115.31 115.12 1ab3 h LEU 56 Ca 0.00 0.00 0.02 0.00 0.09 0.00 0.00 57.88 57.99 1ab3 h LEU 56 Cb 0.00 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.71 1ab3 h LEU 56 CO 0.00 0.00 -0.43 0.24 0.09 0.00 0.00 178.44 178.34 1ab3 h MET 57 N 0.00 -0.66 -0.32 1.13 2.86 -1.84 0.11 114.93 116.21 1ab3 h MET 57 Ca 0.71 0.05 -0.01 0.00 -2.06 0.00 0.00 59.70 58.39 1ab3 h MET 57 Cb 3.15 0.15 -0.02 0.00 0.06 0.00 0.00 31.60 34.94 1ab3 h MET 57 CO -0.01 -0.44 0.17 0.52 1.06 0.00 0.00 176.91 178.21 1ab3 h MET 58 N -0.69 0.43 0.00 1.72 2.86 -0.81 -0.35 114.93 118.10 1ab3 h MET 58 Ca 0.01 -0.04 -0.03 0.00 -2.06 0.00 0.00 59.70 57.58 1ab3 h MET 58 Cb 0.70 -0.09 -0.00 0.00 0.06 0.00 0.00 31.60 32.26 1ab3 h MET 58 CO -0.23 0.33 -0.16 0.28 1.06 0.00 0.00 176.91 178.19 1ab3 h VAL 59 N 0.44 0.56 -0.04 -2.22 2.07 -1.02 -1.51 116.25 114.54 1ab3 h VAL 59 Ca 0.11 -0.77 0.00 0.00 0.82 0.00 0.00 66.70 66.87 1ab3 h VAL 59 Cb 0.03 1.51 0.00 0.00 -1.52 0.00 0.00 31.29 31.31 1ab3 h VAL 59 CO -0.02 0.16 0.00 0.61 0.02 0.00 0.00 177.57 178.34 1ab3 n GLY 60 N -0.36 -0.72 1.34 2.17 0.00 0.24 -3.46 105.19 104.39 1ab3 n GLY 60 Ca -0.01 -0.18 0.03 0.00 0.00 0.00 0.00 46.02 45.86 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 -0.54 3.19 0.00 1.61 3.00 -0.57 -3.66 117.38 120.41 1ab3 n GLN 61 Ca 0.14 -1.83 0.00 0.00 -0.01 0.00 0.00 57.00 55.30 1ab3 n GLN 61 Cb 0.12 -1.93 0.00 0.00 0.00 0.00 0.00 30.24 28.42 1ab3 n GLN 61 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.06 177.60 1ab3 n ARG 62 N 0.32 3.56 0.05 -1.09 1.74 -1.22 -3.99 116.66 116.01 1ab3 n ARG 62 Ca 0.17 0.00 0.05 0.00 -0.77 0.00 0.00 57.85 57.31 1ab3 n ARG 62 Cb 0.83 -0.50 0.26 0.00 -1.02 0.00 0.00 32.46 32.03 1ab3 n ARG 62 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 1ab3 n ARG 63 N -0.73 0.05 -1.42 5.56 1.74 -1.24 -3.78 116.66 116.84 1ab3 n ARG 63 Ca 0.00 0.45 -0.01 0.00 -0.77 0.00 0.00 57.85 57.52 1ab3 n ARG 63 Cb 0.00 -1.64 0.02 0.00 -1.02 0.00 0.00 32.46 29.82 1ab3 n ARG 63 CO 0.00 0.00 0.00 2.89 -1.52 0.00 0.00 177.63 179.00 1ab3 n ARG 64 N -1.74 0.24 0.32 5.56 1.85 -1.26 -4.97 116.66 116.66 1ab3 n ARG 64 Ca 0.01 -0.29 0.16 0.00 -1.00 0.00 0.00 57.85 56.73 1ab3 n ARG 64 Cb 0.08 0.24 0.87 0.00 -1.05 0.00 0.00 32.46 32.59 1ab3 n ARG 64 CO 0.00 0.00 0.00 1.25 -0.01 0.00 0.00 177.63 178.87 1ab3 h LEU 65 N 0.17 0.00 -0.78 2.89 5.85 -1.69 -0.58 115.31 121.18 1ab3 h LEU 65 Ca -0.12 0.00 0.02 0.00 0.84 0.00 0.00 57.88 58.61 1ab3 h LEU 65 Cb 0.97 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 41.95 1ab3 h LEU 65 CO -0.06 0.00 0.51 0.17 -0.34 0.00 0.00 178.44 178.72 1ab3 h LEU 66 N 0.00 0.86 -1.62 2.25 8.10 -1.91 -1.35 115.31 121.64 1ab3 h LEU 66 Ca 0.00 -0.01 0.41 0.00 0.11 0.00 0.00 57.88 58.38 1ab3 h LEU 66 Cb 0.51 -0.20 -0.06 0.00 -0.44 0.00 0.00 40.66 40.47 1ab3 h LEU 66 CO 0.00 0.61 1.21 -0.09 -4.11 0.00 0.00 178.44 176.06 1ab3 h ARG 67 N 1.01 0.00 0.00 0.17 9.65 -1.48 0.64 114.38 124.37 1ab3 h ARG 67 Ca 0.30 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 59.18 1ab3 h ARG 67 Cb -0.06 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.52 1ab3 h ARG 67 CO -0.08 0.00 0.00 0.98 2.80 0.00 0.00 179.97 183.67 1ab3 n TYR 68 N -3.67 0.00 0.32 2.20 9.36 -0.52 -3.78 117.16 121.07 1ab3 n TYR 68 Ca 0.31 0.00 -0.16 0.00 3.32 0.00 0.00 57.90 61.37 1ab3 n TYR 68 Cb 1.65 -0.23 -0.08 0.00 -0.63 0.00 0.00 39.34 40.04 1ab3 n TYR 68 CO 0.00 0.00 0.00 1.25 0.22 0.00 0.00 176.86 178.33 1ab3 h LEU 69 N 0.00 -0.67 -1.69 2.98 5.85 -1.34 -2.11 115.31 118.32 1ab3 h LEU 69 Ca 0.00 -0.02 0.19 0.00 0.84 0.00 0.00 57.88 58.89 1ab3 h LEU 69 Cb 0.00 0.17 -0.03 0.00 0.37 0.00 0.00 40.66 41.18 1ab3 h LEU 69 CO 0.00 -0.40 0.71 0.06 -0.34 0.00 0.00 178.44 178.47 1ab3 h GLN 70 N -0.92 0.00 0.01 1.25 -0.00 0.13 0.35 115.11 115.94 1ab3 h GLN 70 Ca -0.08 0.00 -0.26 0.00 -0.00 0.00 0.00 58.65 58.31 1ab3 h GLN 70 Cb 0.65 0.00 0.02 0.00 -0.00 0.00 0.00 27.48 28.15 1ab3 h GLN 70 CO 0.13 0.00 -1.03 0.00 -0.00 0.00 0.00 178.83 177.94 1ab3 h ARG 71 N 0.00 0.67 -0.77 0.06 3.08 -1.23 -3.12 114.38 113.07 1ab3 h ARG 71 Ca 0.31 -0.74 0.00 0.00 0.07 0.00 0.00 59.98 59.61 1ab3 h ARG 71 Cb 1.72 0.22 0.00 0.00 0.08 0.00 0.00 29.97 31.99 1ab3 h ARG 71 CO -0.00 1.32 0.00 0.39 -1.07 0.00 0.00 179.97 180.60 1ab3 n GLU 72 N -3.88 2.36 0.00 0.04 1.02 0.12 -4.70 120.64 115.60 1ab3 n GLU 72 Ca -0.11 -1.16 0.00 0.00 -0.02 0.00 0.00 57.16 55.86 1ab3 n GLU 72 Cb 0.88 -1.71 0.00 0.00 -0.02 0.00 0.00 31.44 30.58 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 0.25 0.00 0.14 1.62 8.00 -0.86 -4.98 116.55 120.71 1ab3 n ASP 73 Ca 0.10 0.00 0.01 0.00 0.71 0.00 0.00 54.79 55.61 1ab3 n ASP 73 Cb 0.56 0.00 0.14 0.00 -0.02 0.00 0.00 41.12 41.80 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 0.00 -0.24 0.13 -1.82 -2.95 132.00 127.13 1ab3 h PRO 74 Ca 0.00 0.00 -0.17 0.00 -0.87 0.00 0.00 66.00 64.96 1ab3 h PRO 74 Cb 0.00 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.11 1ab3 h PRO 74 CO 0.00 0.58 -0.82 0.93 -0.23 0.00 0.00 178.00 178.46 1ab3 h GLU 75 N 0.00 0.00 0.00 0.86 4.39 -1.95 -2.95 114.58 114.93 1ab3 h GLU 75 Ca -0.01 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.69 1ab3 h GLU 75 Cb 1.21 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.86 1ab3 h GLU 75 CO 0.07 0.82 0.00 0.54 -1.16 0.00 0.00 179.01 179.28 1ab3 n ARG 76 N -3.36 0.16 -0.31 2.33 5.12 -1.12 -2.64 116.66 116.83 1ab3 n ARG 76 Ca 0.00 0.29 -0.00 0.00 -1.93 0.00 0.00 57.85 56.21 1ab3 n ARG 76 Cb 0.85 -1.75 0.11 0.00 -1.16 0.00 0.00 32.46 30.51 1ab3 n ARG 76 CO 0.00 0.00 0.00 0.98 -1.93 0.00 0.00 177.63 176.68 1ab3 n TYR 77 N -2.04 0.75 -1.74 -1.55 9.36 -1.11 -3.45 117.16 117.38 1ab3 n TYR 77 Ca 0.04 -0.42 0.00 0.00 3.32 0.00 0.00 57.90 60.84 1ab3 n TYR 77 Cb 0.28 -0.30 0.00 0.00 -0.63 0.00 0.00 39.34 38.70 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 0.14 0.00 0.10 2.98 1.74 -1.08 -4.81 116.66 115.73 1ab3 n ARG 78 Ca 0.12 -0.76 0.00 0.00 -0.77 0.00 0.00 57.85 56.43 1ab3 n ARG 78 Cb 0.64 -0.44 0.00 0.00 -1.02 0.00 0.00 32.46 31.64 1ab3 n ARG 78 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1ab3 n ALA 79 N 0.00 3.00 0.44 7.54 0.00 -1.22 -4.76 120.51 125.51 1ab3 n ALA 79 Ca 0.00 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.49 1ab3 n ALA 79 Cb 0.63 0.05 0.25 0.00 0.00 0.00 0.00 19.45 20.38 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 -3.32 0.00 0.09 0.00 4.32 -1.25 -1.19 117.00 115.65 1ab3 n LEU 80 Ca 0.00 0.38 -0.05 0.00 -0.02 0.00 0.00 56.01 56.33 1ab3 n LEU 80 Cb 0.00 -0.38 0.11 0.00 -1.62 0.00 0.00 43.42 41.52 1ab3 n LEU 80 CO 0.00 -0.25 0.44 0.16 -1.22 0.00 0.00 177.39 176.52 1ab3 h ILE 81 N 0.00 1.42 -0.02 -0.08 -0.00 -1.86 -2.52 117.51 114.46 1ab3 h ILE 81 Ca 0.00 -2.13 0.00 0.00 -0.00 0.00 0.00 64.86 62.73 1ab3 h ILE 81 Cb 0.14 2.11 0.00 0.00 -0.00 0.00 0.00 36.82 39.07 1ab3 h ILE 81 CO 0.00 0.62 -0.01 1.21 -0.00 0.00 0.00 178.15 179.97 1ab3 n GLU 82 N -3.82 1.76 -1.17 0.16 2.13 -0.33 -3.92 120.64 115.45 1ab3 n GLU 82 Ca -0.02 -1.12 0.03 0.00 0.66 0.00 0.00 57.16 56.71 1ab3 n GLU 82 Cb 0.65 -1.48 0.11 0.00 0.27 0.00 0.00 31.44 31.00 1ab3 n GLU 82 CO 0.00 0.00 0.00 1.63 -0.41 0.00 0.00 177.13 178.35 1ab3 n LYS 83 N 0.35 1.11 0.17 5.31 5.02 -0.98 -4.90 118.16 124.24 1ab3 n LYS 83 Ca 0.18 -2.86 0.00 0.00 -2.02 0.00 0.00 58.31 53.61 1ab3 n LYS 83 Cb 0.40 -1.02 0.00 0.00 -0.02 0.00 0.00 35.03 34.38 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 -0.43 -1.33 0.00 -0.35 4.77 -0.99 -4.97 117.00 113.70 1ab3 n LEU 84 Ca 0.15 0.61 0.00 0.00 -0.03 0.00 0.00 56.01 56.74 1ab3 n LEU 84 Cb 0.90 1.41 0.00 0.00 -2.33 0.00 0.00 43.42 43.39 1ab3 n LEU 84 CO -0.00 -0.48 0.00 0.61 -1.33 0.00 0.00 177.39 176.18 1ab3 n GLY 85 N 0.67 0.05 0.00 -0.72 0.00 -1.26 -4.97 105.19 98.96 1ab3 n GLY 85 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.01 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 -4.93 119.36 112.70 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 -0.28 0.00 0.00 -0.84 0.00 0.00 39.64 38.52 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 -0.38 0.00 0.00 9.51 1.74 -1.26 -4.83 116.66 121.43 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