#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 -2.95 4.25 5.41 -1.26 -5.00 119.36 119.81 1ab3 n ILE 2 Ca 0.00 -0.20 0.00 0.00 1.00 0.00 0.00 62.75 63.55 1ab3 n ILE 2 Cb 0.00 -0.30 0.00 0.00 -0.71 0.00 0.00 39.64 38.63 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 -3.75 0.00 0.00 1.39 5.66 -1.26 -4.95 114.28 111.37 1ab3 n THR 3 Ca -0.00 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.00 1ab3 n THR 3 Cb 0.66 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.44 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 0.00 0.00 -0.42 1.09 5.02 -1.26 -2.39 118.16 120.20 1ab3 n LYS 4 Ca 0.00 0.07 0.03 0.00 -2.02 0.00 0.00 58.31 56.39 1ab3 n LYS 4 Cb 0.00 -0.57 0.19 0.00 -0.02 0.00 0.00 35.03 34.63 1ab3 n LYS 4 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 1ab3 n GLU 5 N -0.14 2.81 -0.05 1.97 4.71 -1.26 -3.87 120.64 124.81 1ab3 n GLU 5 Ca 0.00 -1.48 0.10 0.00 -0.01 0.00 0.00 57.16 55.77 1ab3 n GLU 5 Cb 0.00 -1.84 0.44 0.00 -1.01 0.00 0.00 31.44 29.03 1ab3 n GLU 5 CO 0.00 0.00 0.00 0.39 0.09 0.00 0.00 177.13 177.61 1ab3 n GLU 6 N 0.30 1.43 0.00 3.49 -0.58 -1.01 -3.79 120.64 120.49 1ab3 n GLU 6 Ca 0.13 -0.65 0.00 0.00 -0.42 0.00 0.00 57.16 56.22 1ab3 n GLU 6 Cb 0.68 -1.35 0.00 0.00 -0.57 0.00 0.00 31.44 30.20 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 -0.13 2.02 0.23 3.49 -0.00 -1.24 -4.41 118.16 118.11 1ab3 n LYS 7 Ca 0.15 0.00 0.13 0.00 -0.00 0.00 0.00 58.31 58.59 1ab3 n LYS 7 Cb 0.22 -0.86 0.75 0.00 -0.00 0.00 0.00 35.03 35.14 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 0.00 -1.58 3.07 -1.77 0.24 115.11 115.07 1ab3 h GLN 8 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.74 1ab3 h GLN 8 Cb 0.71 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.27 1ab3 h GLN 8 CO 0.00 0.00 -0.87 0.36 0.09 0.00 0.00 178.83 178.41 1ab3 n LYS 9 N -4.23 0.42 0.08 0.06 2.85 -1.25 -2.84 118.16 113.24 1ab3 n LYS 9 Ca -0.01 0.08 -0.19 0.00 -1.05 0.00 0.00 58.31 57.14 1ab3 n LYS 9 Cb 0.19 -1.72 -0.11 0.00 -0.65 0.00 0.00 35.03 32.75 1ab3 n LYS 9 CO 0.00 0.00 0.00 0.28 -0.05 0.00 0.00 177.40 177.63 1ab3 h VAL 10 N 0.00 1.33 0.06 0.58 2.07 -1.20 -3.29 116.25 115.80 1ab3 h VAL 10 Ca 0.00 -2.48 -0.15 0.00 0.82 0.00 0.00 66.70 64.89 1ab3 h VAL 10 Cb 0.84 2.60 -0.00 0.00 -1.52 0.00 0.00 31.29 33.21 1ab3 h VAL 10 CO 0.00 0.75 -0.76 0.16 0.02 0.00 0.00 177.57 177.74 1ab3 h ILE 11 N 0.27 1.37 -1.50 4.57 -2.65 -1.56 -2.09 117.51 115.92 1ab3 h ILE 11 Ca -0.15 -2.36 0.48 0.00 1.03 0.00 0.00 64.86 63.86 1ab3 h ILE 11 Cb 1.81 2.95 -0.11 0.00 -2.05 0.00 0.00 36.82 39.42 1ab3 h ILE 11 CO 0.21 0.59 1.01 0.00 0.03 0.00 0.00 178.15 180.00 1ab3 n GLN 12 N -4.31 -0.02 -0.01 0.16 10.64 -1.13 0.28 117.38 122.98 1ab3 n GLN 12 Ca -0.19 1.12 -0.19 0.00 -1.83 0.00 0.00 57.00 55.91 1ab3 n GLN 12 Cb 0.69 -2.34 -0.14 0.00 -0.86 0.00 0.00 30.24 27.60 1ab3 n GLN 12 CO 0.00 0.00 0.00 0.39 -1.83 0.00 0.00 177.06 175.62 1ab3 n GLU 13 N -4.31 0.74 -0.03 2.61 1.02 -1.24 -4.65 120.64 114.78 1ab3 n GLU 13 Ca 0.39 0.25 -0.01 0.00 -0.02 0.00 0.00 57.16 57.77 1ab3 n GLU 13 Cb 1.63 -1.70 -0.00 0.00 -0.02 0.00 0.00 31.44 31.34 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 0.06 0.00 -1.12 -0.32 0.04 0.45 -3.47 116.94 112.58 1ab3 h PHE 14 Ca -0.42 0.00 -0.71 0.00 2.80 0.00 0.00 57.97 59.64 1ab3 h PHE 14 Cb 2.03 0.00 0.08 0.00 2.20 0.00 0.00 35.95 40.26 1ab3 h PHE 14 CO 0.06 0.00 -0.22 0.00 -0.60 0.00 0.00 178.31 177.55 1ab3 n ALA 15 N -2.69 -2.93 -0.22 2.45 0.00 0.78 -4.76 120.51 113.14 1ab3 n ALA 15 Ca -0.02 0.50 -0.01 0.00 0.00 0.00 0.00 53.44 53.91 1ab3 n ALA 15 Cb 0.08 -1.71 0.21 0.00 0.00 0.00 0.00 19.45 18.03 1ab3 n ALA 15 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 1ab3 n ARG 16 N 1.25 2.99 -3.66 0.00 0.63 -1.20 -4.64 116.66 112.02 1ab3 n ARG 16 Ca 0.18 -1.92 0.02 0.00 -0.92 0.00 0.00 57.85 55.22 1ab3 n ARG 16 Cb 0.19 -1.91 -0.00 0.00 0.45 0.00 0.00 32.46 31.19 1ab3 n ARG 16 CO 0.00 0.00 0.00 -0.06 -2.51 0.00 0.00 177.63 175.06 1ab3 s PHE 17 N -2.07 -0.02 -1.43 -0.14 0.08 -1.26 -4.83 117.98 108.30 1ab3 s PHE 17 Ca 0.34 -0.05 0.14 0.00 0.12 0.00 0.00 56.93 57.48 1ab3 s PHE 17 Cb 0.27 0.53 0.72 0.00 -0.57 0.00 0.00 43.02 43.97 1ab3 s PHE 17 CO 0.09 -0.19 1.38 -0.35 -0.10 0.00 0.00 175.22 176.05 1ab3 n PRO 18 N -0.57 0.20 0.00 0.24 -0.04 -1.26 -2.30 135.00 131.27 1ab3 n PRO 18 Ca -0.07 0.15 0.00 0.00 -0.04 0.00 0.00 63.50 63.54 1ab3 n PRO 18 Cb 0.62 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.58 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 -0.08 -0.37 1.82 0.55 0.00 -1.26 -4.80 105.19 101.05 1ab3 n GLY 19 Ca 0.07 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.92 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 -0.04 4.93 0.04 1.61 9.92 -0.98 -4.06 116.55 127.97 1ab3 n ASP 20 Ca 0.00 -3.04 -0.02 0.00 -0.53 0.00 0.00 54.79 51.20 1ab3 n ASP 20 Cb 0.29 -0.86 -0.08 0.00 -0.64 0.00 0.00 41.12 39.83 1ab3 n ASP 20 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1ab3 h THR 21 N 0.77 0.71 -0.00 -3.53 1.03 -1.87 -3.17 112.91 106.84 1ab3 h THR 21 Ca 0.35 -2.28 0.00 0.00 -0.01 0.00 0.00 66.41 64.48 1ab3 h THR 21 Cb 1.52 2.22 0.00 0.00 -1.07 0.00 0.00 68.15 70.83 1ab3 h THR 21 CO 0.76 0.40 -0.14 0.61 -0.01 0.00 0.00 175.52 177.14 1ab3 n GLY 22 N 1.40 -1.12 3.16 2.99 0.00 -1.26 -4.22 105.19 106.14 1ab3 n GLY 22 Ca -0.09 -0.24 -0.35 0.00 0.00 0.00 0.00 46.02 45.34 1ab3 n GLY 22 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1ab3 n SER 23 N -1.16 -3.09 0.25 1.61 3.41 -1.22 -4.65 113.62 108.77 1ab3 n SER 23 Ca 0.12 0.02 0.13 0.00 -0.26 0.00 0.00 58.87 58.88 1ab3 n SER 23 Cb 0.30 -0.80 0.62 0.00 -0.26 0.00 0.00 64.21 64.06 1ab3 n SER 23 CO 0.00 0.00 0.00 0.74 -0.16 0.00 0.00 175.04 175.62 1ab3 h THR 24 N -1.47 0.44 0.02 6.66 2.02 -1.91 -2.73 112.91 115.93 1ab3 h THR 24 Ca -0.46 -0.79 -0.00 0.00 0.77 0.00 0.00 66.41 65.94 1ab3 h THR 24 Cb 1.35 1.56 0.00 0.00 -1.74 0.00 0.00 68.15 69.32 1ab3 h THR 24 CO 0.30 0.14 -0.01 -0.33 0.37 0.00 0.00 175.52 175.99 1ab3 h GLU 25 N 0.00 -0.02 -1.10 6.66 3.07 -1.92 -1.59 114.58 119.67 1ab3 h GLU 25 Ca -0.00 0.00 0.32 0.00 -0.50 0.00 0.00 59.36 59.18 1ab3 h GLU 25 Cb 0.55 0.00 -0.04 0.00 -0.84 0.00 0.00 28.75 28.42 1ab3 h GLU 25 CO 0.02 -0.01 0.93 0.28 -1.40 0.00 0.00 179.01 178.82 1ab3 h VAL 26 N -0.04 0.25 -0.01 3.13 2.07 -1.78 0.38 116.25 120.25 1ab3 h VAL 26 Ca -0.00 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.51 1ab3 h VAL 26 Cb 0.02 0.31 0.00 0.00 -1.52 0.00 0.00 31.29 30.10 1ab3 h VAL 26 CO 0.00 0.00 -0.04 1.56 0.02 0.00 0.00 177.57 179.12 1ab3 h GLN 27 N 0.00 0.05 -1.19 1.57 1.08 -1.44 -2.58 115.11 112.60 1ab3 h GLN 27 Ca 0.52 -0.03 0.34 0.00 -1.45 0.00 0.00 58.65 58.03 1ab3 h GLN 27 Cb 2.37 0.01 -0.07 0.00 -0.05 0.00 0.00 27.48 29.74 1ab3 h GLN 27 CO -0.01 0.65 0.82 0.28 -0.95 0.00 0.00 178.83 179.63 1ab3 h VAL 28 N -0.55 0.40 -0.20 -0.54 2.07 0.79 1.10 116.25 119.32 1ab3 h VAL 28 Ca -0.00 -0.04 -0.07 0.00 0.82 0.00 0.00 66.70 67.41 1ab3 h VAL 28 Cb 0.65 0.26 -0.00 0.00 -1.52 0.00 0.00 31.29 30.68 1ab3 h VAL 28 CO 0.01 0.02 -0.14 0.00 0.02 0.00 0.00 177.57 177.48 1ab3 h ALA 29 N 1.47 0.28 0.00 1.67 0.00 -1.20 -1.86 119.26 119.63 1ab3 h ALA 29 Ca 0.61 -0.32 0.00 0.00 0.00 0.00 0.00 54.91 55.21 1ab3 h ALA 29 Cb 2.12 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.85 1ab3 h ALA 29 CO -0.13 0.15 0.00 1.47 0.00 0.00 0.00 179.25 180.74 1ab3 n LEU 30 N -4.52 0.36 0.11 0.00 -0.00 0.35 -1.37 117.00 111.94 1ab3 n LEU 30 Ca -0.05 0.61 -0.02 0.00 -0.00 0.00 0.00 56.01 56.55 1ab3 n LEU 30 Cb 0.36 -0.59 0.19 0.00 -0.00 0.00 0.00 43.42 43.37 1ab3 n LEU 30 CO 0.40 -0.54 0.55 0.17 -0.00 0.00 0.00 177.39 177.96 1ab3 h LEU 31 N 0.00 0.15 -0.07 1.47 8.10 0.25 -2.83 115.31 122.38 1ab3 h LEU 31 Ca 0.00 -0.08 -0.07 0.00 0.11 0.00 0.00 57.88 57.85 1ab3 h LEU 31 Cb 0.21 -0.04 0.00 0.00 -0.44 0.00 0.00 40.66 40.39 1ab3 h LEU 31 CO 0.00 0.66 -0.21 0.00 -4.11 0.00 0.00 178.44 174.78 1ab3 h THR 32 N 0.11 1.43 0.49 0.15 1.03 -1.19 -3.04 112.91 111.88 1ab3 h THR 32 Ca -0.00 -1.59 -0.01 0.00 -0.01 0.00 0.00 66.41 64.80 1ab3 h THR 32 Cb 0.99 2.27 -0.02 0.00 -1.07 0.00 0.00 68.15 70.32 1ab3 h THR 32 CO 0.08 0.45 -0.52 0.25 -0.01 0.00 0.00 175.52 175.77 1ab3 h LEU 33 N -0.23 -1.42 -1.60 0.00 5.85 -1.55 0.96 115.31 117.32 1ab3 h LEU 33 Ca -0.01 0.12 0.11 0.00 0.84 0.00 0.00 57.88 58.94 1ab3 h LEU 33 Cb 0.83 0.47 -0.02 0.00 0.37 0.00 0.00 40.66 42.32 1ab3 h LEU 33 CO 0.05 -0.67 0.63 -0.09 -0.34 0.00 0.00 178.44 178.01 1ab3 h ARG 34 N -1.01 0.00 -0.01 1.25 2.43 -1.60 0.28 114.38 115.73 1ab3 h ARG 34 Ca -0.06 0.00 -0.05 0.00 -0.81 0.00 0.00 59.98 59.06 1ab3 h ARG 34 Cb 0.88 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.43 1ab3 h ARG 34 CO -0.08 0.00 -0.19 0.82 -1.51 0.00 0.00 179.97 179.01 1ab3 h ILE 35 N 0.00 1.55 -0.74 1.20 5.03 -0.73 -2.68 117.51 121.14 1ab3 h ILE 35 Ca 0.18 -1.89 0.01 0.00 -0.12 0.00 0.00 64.86 63.04 1ab3 h ILE 35 Cb 1.43 2.75 -0.04 0.00 -3.03 0.00 0.00 36.82 37.94 1ab3 h ILE 35 CO -0.00 0.51 0.48 0.78 -0.68 0.00 0.00 178.15 179.24 1ab3 h ASN 36 N -0.55 0.85 -0.16 1.72 2.35 0.54 -0.85 115.58 119.49 1ab3 h ASN 36 Ca -0.02 -0.03 0.00 0.00 -0.55 0.00 0.00 56.30 55.70 1ab3 h ASN 36 Cb 0.94 -0.21 0.00 0.00 0.05 0.00 0.00 38.32 39.10 1ab3 h ASN 36 CO 0.04 0.63 0.00 0.54 -1.65 0.00 0.00 177.43 176.98 1ab3 n ARG 37 N -4.56 1.40 -0.02 0.81 1.74 -0.75 -3.31 116.66 111.98 1ab3 n ARG 37 Ca 0.07 -0.58 -0.06 0.00 -0.77 0.00 0.00 57.85 56.50 1ab3 n ARG 37 Cb 0.02 -1.16 -0.13 0.00 -1.02 0.00 0.00 32.46 30.17 1ab3 n ARG 37 CO 0.00 0.00 0.00 -0.11 -1.52 0.00 0.00 177.63 176.00 1ab3 n LEU 38 N -0.02 0.76 0.14 0.55 -0.00 -0.33 -3.99 117.00 114.11 1ab3 n LEU 38 Ca 0.05 0.36 0.00 0.00 -0.00 0.00 0.00 56.01 56.42 1ab3 n LEU 38 Cb 0.16 0.18 0.28 0.00 -0.00 0.00 0.00 43.42 44.04 1ab3 n LEU 38 CO 0.04 0.34 0.66 -1.28 -0.00 0.00 0.00 177.39 177.15 1ab3 h SER 39 N 0.00 0.11 -0.34 1.96 0.87 -1.56 -2.34 113.55 112.26 1ab3 h SER 39 Ca -0.28 -0.04 -0.02 0.00 -1.23 0.00 0.00 61.79 60.21 1ab3 h SER 39 Cb 1.93 -0.03 -0.01 0.00 -0.44 0.00 0.00 62.40 63.85 1ab3 h SER 39 CO 0.06 0.52 0.02 -0.62 -0.53 0.00 0.00 176.83 176.29 1ab3 n GLU 40 N -4.03 3.14 0.01 2.24 1.02 -1.26 -3.94 120.64 117.82 1ab3 n GLU 40 Ca -0.02 -1.79 -0.14 0.00 -0.02 0.00 0.00 57.16 55.19 1ab3 n GLU 40 Cb 0.46 -1.92 -0.14 0.00 -0.02 0.00 0.00 31.44 29.82 1ab3 n GLU 40 CO 0.00 0.00 0.00 1.25 1.18 0.00 0.00 177.13 179.56 1ab3 h HIS 41 N 2.17 0.24 -0.00 -0.32 2.76 -1.56 -3.32 115.15 115.12 1ab3 h HIS 41 Ca 0.02 -0.18 0.00 0.00 -2.20 0.00 0.00 60.37 58.01 1ab3 h HIS 41 Cb 1.39 -0.01 0.00 0.00 1.55 0.00 0.00 27.41 30.34 1ab3 h HIS 41 CO 0.64 1.33 -0.15 1.28 -1.30 0.00 0.00 177.93 179.73 1ab3 n LEU 42 N -3.28 0.40 -0.74 0.26 7.99 -1.25 -1.35 117.00 119.03 1ab3 n LEU 42 Ca -0.21 0.09 0.02 0.00 -0.01 0.00 0.00 56.01 55.90 1ab3 n LEU 42 Cb 1.05 -0.25 0.10 0.00 -0.11 0.00 0.00 43.42 44.21 1ab3 n LEU 42 CO 0.45 0.08 0.45 0.29 -1.51 0.00 0.00 177.39 177.16 1ab3 n LYS 43 N -1.13 1.87 0.00 3.23 5.02 -1.25 -4.11 118.16 121.79 1ab3 n LYS 43 Ca 0.12 -0.79 0.00 0.00 -2.02 0.00 0.00 58.31 55.62 1ab3 n LYS 43 Cb 0.30 -1.56 0.00 0.00 -0.02 0.00 0.00 35.03 33.75 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 0.14 0.00 -1.52 -0.18 0.31 -1.23 -5.04 118.33 110.80 1ab3 n VAL 44 Ca 0.07 0.00 -0.21 0.00 -0.01 0.00 0.00 64.34 64.19 1ab3 n VAL 44 Cb 0.41 0.00 -0.16 0.00 -0.91 0.00 0.00 33.84 33.19 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 -1.40 0.54 1.84 3.52 8.25 -0.46 -4.66 115.22 122.85 1ab3 n HIS 45 Ca 0.00 0.03 0.08 0.00 -0.26 0.00 0.00 57.72 57.57 1ab3 n HIS 45 Cb 0.00 -1.52 0.50 0.00 1.12 0.00 0.00 29.99 30.09 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 7.11 0.92 -2.68 -0.41 2.85 -1.26 -4.21 118.16 120.48 1ab3 n LYS 46 Ca 0.59 0.00 -0.05 0.00 -1.05 0.00 0.00 58.31 57.79 1ab3 n LYS 46 Cb 0.26 -1.29 0.08 0.00 -0.65 0.00 0.00 35.03 33.43 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 -0.79 0.28 -0.14 -1.58 2.85 -1.26 -4.98 118.16 112.54 1ab3 n LYS 47 Ca 0.13 -0.93 0.27 0.00 -1.05 0.00 0.00 58.31 56.73 1ab3 n LYS 47 Cb 0.06 -0.46 0.59 0.00 -0.65 0.00 0.00 35.03 34.57 1ab3 n LYS 47 CO 0.00 0.00 0.00 -0.44 -0.05 0.00 0.00 177.40 176.91 1ab3 h ASP 48 N 3.09 0.00 -3.45 -5.58 5.19 -1.97 -3.44 116.42 110.26 1ab3 h ASP 48 Ca -0.23 0.00 -0.18 0.00 -0.62 0.00 0.00 57.03 56.00 1ab3 h ASP 48 Cb 1.18 0.00 0.07 0.00 0.18 0.00 0.00 39.33 40.76 1ab3 h ASP 48 CO -0.06 0.00 -0.34 1.57 -3.12 0.00 0.00 179.24 177.30 1ab3 n HIS 49 N -3.50 -1.27 -1.63 4.55 -0.00 -1.26 -2.55 115.22 109.56 1ab3 n HIS 49 Ca 0.19 0.47 -0.16 0.00 -0.00 0.00 0.00 57.72 58.22 1ab3 n HIS 49 Cb 1.22 -3.11 -0.06 0.00 -0.00 0.00 0.00 29.99 28.05 1ab3 n HIS 49 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 1ab3 n HIS 50 N -3.30 -0.16 0.24 1.57 8.25 -1.26 -4.84 115.22 115.72 1ab3 n HIS 50 Ca -0.04 0.00 0.07 0.00 -0.26 0.00 0.00 57.72 57.49 1ab3 n HIS 50 Cb 0.55 -2.86 0.57 0.00 1.12 0.00 0.00 29.99 29.37 1ab3 n HIS 50 CO 0.00 0.00 0.00 0.77 0.64 0.00 0.00 176.34 177.75 1ab3 h SER 51 N 0.00 0.00 -0.29 0.41 0.02 -1.86 -1.77 113.55 110.06 1ab3 h SER 51 Ca -0.33 0.00 0.09 0.00 -0.84 0.00 0.00 61.79 60.70 1ab3 h SER 51 Cb 1.08 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.61 1ab3 h SER 51 CO 0.47 0.14 0.29 -0.74 -1.14 0.00 0.00 176.83 175.84 1ab3 h HIS 52 N 0.00 0.00 -1.03 3.45 2.76 -1.88 -1.44 115.15 117.01 1ab3 h HIS 52 Ca -0.00 0.00 0.32 0.00 -2.20 0.00 0.00 60.37 58.49 1ab3 h HIS 52 Cb 0.26 0.00 -0.14 0.00 1.55 0.00 0.00 27.41 29.08 1ab3 h HIS 52 CO 0.00 0.00 0.60 -0.09 -1.30 0.00 0.00 177.93 177.14 1ab3 h ARG 53 N 0.00 0.34 -1.61 5.26 2.43 -1.70 -0.60 114.38 118.50 1ab3 h ARG 53 Ca 0.14 -0.02 -0.57 0.00 -0.81 0.00 0.00 59.98 58.71 1ab3 h ARG 53 Cb 0.71 -0.08 -0.42 0.00 -0.42 0.00 0.00 29.97 29.77 1ab3 h ARG 53 CO -0.00 0.22 -0.75 0.41 -1.51 0.00 0.00 179.97 178.34 1ab3 n GLY 54 N -1.33 5.64 1.47 2.80 0.00 -0.54 -4.80 105.19 108.43 1ab3 n GLY 54 Ca 0.31 -2.67 -0.06 0.00 0.00 0.00 0.00 46.02 43.60 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 -0.41 4.35 0.00 0.99 -0.00 -0.23 -4.59 117.00 117.10 1ab3 n LEU 55 Ca 0.36 -2.26 0.00 0.00 -0.00 0.00 0.00 56.01 54.11 1ab3 n LEU 55 Cb 0.63 -0.64 0.00 0.00 -0.00 0.00 0.00 43.42 43.41 1ab3 n LEU 55 CO 0.33 0.65 0.00 0.18 -0.00 0.00 0.00 177.39 178.55 1ab3 n LEU 56 N -0.09 0.00 0.00 -1.96 4.77 -1.26 -4.84 117.00 113.62 1ab3 n LEU 56 Ca 0.24 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.22 1ab3 n LEU 56 Cb 0.96 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 42.05 1ab3 n LEU 56 CO 0.26 0.00 0.00 0.80 -1.33 0.00 0.00 177.39 177.12 1ab3 n MET 57 N 0.00 0.00 -0.20 3.23 1.56 -1.26 -1.69 117.12 118.75 1ab3 n MET 57 Ca 0.00 0.00 0.21 0.00 -0.27 0.00 0.00 57.70 57.64 1ab3 n MET 57 Cb 0.00 0.00 0.58 0.00 2.15 0.00 0.00 33.22 35.95 1ab3 n MET 57 CO 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 175.97 175.24 1ab3 h MET 58 N 0.00 0.27 -0.59 2.12 -0.00 -1.92 0.20 114.93 115.01 1ab3 h MET 58 Ca 0.00 -0.02 -0.07 0.00 -0.00 0.00 0.00 59.70 59.61 1ab3 h MET 58 Cb 0.00 -0.06 -0.02 0.00 -0.00 0.00 0.00 31.60 31.51 1ab3 h MET 58 CO 0.00 0.18 0.08 0.28 -0.00 0.00 0.00 176.91 177.45 1ab3 h VAL 59 N 0.28 1.25 0.00 -0.10 2.07 -1.64 -1.32 116.25 116.79 1ab3 h VAL 59 Ca 0.44 -0.99 0.00 0.00 0.82 0.00 0.00 66.70 66.97 1ab3 h VAL 59 Cb 1.27 0.71 0.00 0.00 -1.52 0.00 0.00 31.29 31.74 1ab3 h VAL 59 CO -0.12 0.36 0.00 0.61 0.02 0.00 0.00 177.57 178.44 1ab3 n GLY 60 N -0.66 -0.73 1.29 2.17 0.00 0.69 -2.54 105.19 105.42 1ab3 n GLY 60 Ca 0.04 -0.09 0.02 0.00 0.00 0.00 0.00 46.02 45.99 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 -1.18 2.91 0.06 1.61 6.02 -0.50 -2.74 117.38 123.56 1ab3 n GLN 61 Ca 0.10 -1.67 0.00 0.00 -0.01 0.00 0.00 57.00 55.42 1ab3 n GLN 61 Cb 0.11 -1.88 0.00 0.00 1.02 0.00 0.00 30.24 29.49 1ab3 n GLN 61 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1ab3 n ARG 62 N 0.25 0.00 0.09 -1.09 1.74 -1.05 -4.48 116.66 112.12 1ab3 n ARG 62 Ca 0.17 0.00 0.07 0.00 -0.77 0.00 0.00 57.85 57.31 1ab3 n ARG 62 Cb 0.80 0.00 0.34 0.00 -1.02 0.00 0.00 32.46 32.58 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 -2.78 0.08 0.00 5.56 1.74 -1.16 -2.28 116.66 117.82 1ab3 n ARG 63 Ca 0.00 0.54 0.00 0.00 -0.77 0.00 0.00 57.85 57.62 1ab3 n ARG 63 Cb 0.00 -1.75 0.00 0.00 -1.02 0.00 0.00 32.46 29.69 1ab3 n ARG 63 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 1ab3 n ARG 64 N -1.91 0.11 0.24 5.56 1.74 -1.23 -4.78 116.66 116.39 1ab3 n ARG 64 Ca -0.00 -0.33 0.17 0.00 -0.77 0.00 0.00 57.85 56.91 1ab3 n ARG 64 Cb 0.05 -0.56 0.84 0.00 -1.02 0.00 0.00 32.46 31.77 1ab3 n ARG 64 CO 0.00 0.00 0.00 1.25 -1.52 0.00 0.00 177.63 177.36 1ab3 h LEU 65 N 0.00 0.00 -2.42 0.55 5.85 -1.26 -1.94 115.31 116.10 1ab3 h LEU 65 Ca 0.00 0.00 0.01 0.00 0.84 0.00 0.00 57.88 58.73 1ab3 h LEU 65 Cb 0.68 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.71 1ab3 h LEU 65 CO 0.00 0.00 0.19 0.25 -0.34 0.00 0.00 178.44 178.54 1ab3 h LEU 66 N 0.00 0.00 -3.95 2.25 5.85 -1.87 0.69 115.31 118.28 1ab3 h LEU 66 Ca 0.00 0.00 -0.52 0.00 0.84 0.00 0.00 57.88 58.20 1ab3 h LEU 66 Cb 0.09 0.00 -0.29 0.00 0.37 0.00 0.00 40.66 40.83 1ab3 h LEU 66 CO 0.00 0.00 0.62 0.54 -0.34 0.00 0.00 178.44 179.26 1ab3 n ARG 67 N -3.07 2.30 0.15 1.25 1.74 -0.73 -3.74 116.66 114.56 1ab3 n ARG 67 Ca -0.02 -3.08 0.00 0.00 -0.77 0.00 0.00 57.85 53.98 1ab3 n ARG 67 Cb 0.25 -2.17 0.00 0.00 -1.02 0.00 0.00 32.46 29.52 1ab3 n ARG 67 CO 0.00 0.00 0.00 0.98 -1.52 0.00 0.00 177.63 177.09 1ab3 n TYR 68 N -1.11 -3.41 -0.05 -1.55 4.19 0.18 -4.91 117.16 110.50 1ab3 n TYR 68 Ca 0.58 0.90 -0.00 0.00 3.31 0.00 0.00 57.90 62.69 1ab3 n TYR 68 Cb 1.46 2.29 -0.00 0.00 0.49 0.00 0.00 39.34 43.59 1ab3 n TYR 68 CO 0.00 0.00 0.00 1.25 0.91 0.00 0.00 176.86 179.02 1ab3 h LEU 69 N 0.00 0.00 -1.52 2.98 5.85 -1.67 -2.66 115.31 118.29 1ab3 h LEU 69 Ca 0.00 0.00 0.21 0.00 0.84 0.00 0.00 57.88 58.93 1ab3 h LEU 69 Cb 0.00 0.00 -0.07 0.00 0.37 0.00 0.00 40.66 40.96 1ab3 h LEU 69 CO 0.00 0.46 0.60 0.06 -0.34 0.00 0.00 178.44 179.22 1ab3 h GLN 70 N -0.90 0.38 -0.02 1.25 -0.00 -1.70 0.24 115.11 114.36 1ab3 h GLN 70 Ca 0.00 -0.02 -0.16 0.00 -0.00 0.00 0.00 58.65 58.47 1ab3 h GLN 70 Cb 0.03 -0.09 -0.02 0.00 -0.00 0.00 0.00 27.48 27.41 1ab3 h GLN 70 CO 0.00 0.25 -0.72 0.07 -0.00 0.00 0.00 178.83 178.43 1ab3 h ARG 71 N 0.39 0.13 -0.71 0.06 -0.00 -1.68 -2.82 114.38 109.75 1ab3 h ARG 71 Ca 0.47 -0.11 0.00 0.00 -0.00 0.00 0.00 59.98 60.34 1ab3 h ARG 71 Cb 1.20 0.03 0.00 0.00 -0.00 0.00 0.00 29.97 31.20 1ab3 h ARG 71 CO -0.18 0.80 0.00 0.39 -0.00 0.00 0.00 179.97 180.98 1ab3 n GLU 72 N -3.74 2.88 0.00 0.08 1.02 0.77 -4.74 120.64 116.91 1ab3 n GLU 72 Ca -0.02 -1.64 0.00 0.00 -0.02 0.00 0.00 57.16 55.48 1ab3 n GLU 72 Cb 0.70 -1.81 0.00 0.00 -0.02 0.00 0.00 31.44 30.31 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 0.39 0.00 0.12 1.62 9.92 -0.72 -4.98 116.55 122.89 1ab3 n ASP 73 Ca 0.15 0.00 -0.02 0.00 -0.53 0.00 0.00 54.79 54.38 1ab3 n ASP 73 Cb 0.68 0.00 0.10 0.00 -0.64 0.00 0.00 41.12 41.27 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 0.00 -0.24 0.13 -1.79 -2.54 132.00 127.56 1ab3 h PRO 74 Ca 0.00 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.12 1ab3 h PRO 74 Cb 0.00 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.13 1ab3 h PRO 74 CO 0.00 0.69 -0.05 1.49 -0.23 0.00 0.00 178.00 179.91 1ab3 h GLU 75 N 0.00 0.00 0.00 0.86 4.81 -1.95 -1.99 114.58 116.31 1ab3 h GLU 75 Ca -0.01 0.00 -0.05 0.00 -0.13 0.00 0.00 59.36 59.17 1ab3 h GLU 75 Cb 1.26 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.63 1ab3 h GLU 75 CO 0.09 0.05 -0.31 0.00 -0.73 0.00 0.00 179.01 178.10 1ab3 h ARG 76 N 0.00 0.00 -1.53 1.92 2.47 -1.79 -3.23 114.38 112.22 1ab3 h ARG 76 Ca -0.00 0.00 -0.29 0.00 -1.26 0.00 0.00 59.98 58.43 1ab3 h ARG 76 Cb 0.70 0.00 -0.13 0.00 -1.65 0.00 0.00 29.97 28.90 1ab3 h ARG 76 CO 0.01 0.24 0.37 0.98 0.56 0.00 0.00 179.97 182.13 1ab3 n TYR 77 N -3.14 1.39 -1.82 3.04 9.36 -0.75 -3.72 117.16 121.52 1ab3 n TYR 77 Ca 0.03 -1.82 -0.03 0.00 3.32 0.00 0.00 57.90 59.39 1ab3 n TYR 77 Cb 0.64 -0.89 -0.03 0.00 -0.63 0.00 0.00 39.34 38.43 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 0.41 0.00 0.03 2.98 -4.01 -1.22 -4.94 116.66 109.92 1ab3 n ARG 78 Ca 0.27 -0.45 0.00 0.00 -1.04 0.00 0.00 57.85 56.63 1ab3 n ARG 78 Cb 0.60 0.30 0.00 0.00 -3.04 0.00 0.00 32.46 30.32 1ab3 n ARG 78 CO 0.00 0.00 0.00 0.00 -3.04 0.00 0.00 177.63 174.59 1ab3 n ALA 79 N 0.00 3.00 1.77 2.89 0.00 -1.24 -4.78 120.51 122.14 1ab3 n ALA 79 Ca -0.12 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.38 1ab3 n ALA 79 Cb 0.50 0.02 0.37 0.00 0.00 0.00 0.00 19.45 20.34 1ab3 n ALA 79 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.50 178.97 1ab3 n LEU 80 N -2.76 0.00 0.08 0.00 -0.00 -1.26 -2.65 117.00 110.41 1ab3 n LEU 80 Ca 0.00 0.00 -0.17 0.00 -0.00 0.00 0.00 56.01 55.84 1ab3 n LEU 80 Cb 0.00 0.00 -0.14 0.00 -0.00 0.00 0.00 43.42 43.28 1ab3 n LEU 80 CO 0.00 0.00 -0.27 0.16 -0.00 0.00 0.00 177.39 177.28 1ab3 h ILE 81 N 0.00 1.23 0.00 1.47 -0.00 -1.86 -2.72 117.51 115.62 1ab3 h ILE 81 Ca 0.00 -2.84 -0.11 0.00 -0.00 0.00 0.00 64.86 61.91 1ab3 h ILE 81 Cb 0.00 2.81 -0.02 0.00 -0.00 0.00 0.00 36.82 39.61 1ab3 h ILE 81 CO 0.00 0.83 -1.36 -0.62 -0.00 0.00 0.00 178.15 177.00 1ab3 n GLU 82 N -3.48 0.62 0.00 0.16 1.02 -1.12 -1.91 120.64 115.92 1ab3 n GLU 82 Ca -0.15 0.15 0.13 0.00 -0.02 0.00 0.00 57.16 57.27 1ab3 n GLU 82 Cb 1.04 -1.78 0.47 0.00 -0.02 0.00 0.00 31.44 31.15 1ab3 n GLU 82 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 1ab3 n LYS 83 N -2.77 0.00 0.00 3.49 5.02 -1.08 -4.64 118.16 118.17 1ab3 n LYS 83 Ca -0.07 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.22 1ab3 n LYS 83 Cb 0.74 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 34.25 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 -1.50 0.00 0.00 -0.35 4.77 -1.03 -5.05 117.00 113.85 1ab3 n LEU 84 Ca 0.06 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.04 1ab3 n LEU 84 Cb 0.34 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.43 1ab3 n LEU 84 CO 0.30 -0.31 0.00 0.61 -1.33 0.00 0.00 177.39 176.66 1ab3 n GLY 85 N 2.61 -0.70 0.12 -0.72 0.00 -0.80 -5.04 105.19 100.66 1ab3 n GLY 85 Ca 0.00 0.38 -0.21 0.00 0.00 0.00 0.00 46.02 46.18 1ab3 n GLY 85 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1ab3 h ILE 86 N 0.00 0.95 -0.06 -0.61 -0.00 -1.74 -3.31 117.51 112.74 1ab3 h ILE 86 Ca 0.00 -2.35 0.02 0.00 -0.00 0.00 0.00 64.86 62.53 1ab3 h ILE 86 Cb 0.00 2.60 -0.00 0.00 -0.00 0.00 0.00 36.82 39.42 1ab3 h ILE 86 CO 0.00 0.67 0.22 0.03 -0.00 0.00 0.00 178.15 179.07 1ab3 h ARG 87 N -0.36 0.00 0.00 2.19 2.47 -1.91 -3.41 114.38 113.35 1ab3 h ARG 87 Ca -0.33 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.39 1ab3 h ARG 87 Cb 1.72 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 30.04 1ab3 h ARG 87 CO 0.02 0.00 0.00 0.41 0.56 0.00 0.00 179.97 180.96