#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ab3 s ILE 2 N 0.00 0.02 0.00 4.25 1.01 -1.26 -4.98 121.20 120.24 1ab3 s ILE 2 Ca 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 60.65 60.52 1ab3 s ILE 2 Cb 0.00 -0.89 0.00 0.00 0.01 0.00 0.00 42.46 41.58 1ab3 s ILE 2 CO 0.00 -0.07 0.00 1.07 0.00 0.00 0.00 174.94 175.94 1ab3 n THR 3 N 1.09 0.00 0.00 2.92 5.66 -1.26 -4.94 114.28 117.76 1ab3 n THR 3 Ca -0.19 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.81 1ab3 n THR 3 Cb 0.57 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.35 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 -0.40 1.09 5.02 -1.26 -3.02 118.16 119.59 1ab3 n LYS 4 Ca 0.00 0.33 0.03 0.00 -2.02 0.00 0.00 58.31 56.65 1ab3 n LYS 4 Cb 0.00 -1.24 0.19 0.00 -0.02 0.00 0.00 35.03 33.96 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 -1.34 2.74 -0.02 1.97 4.71 -1.26 -3.75 120.64 123.68 1ab3 n GLU 5 Ca 0.00 -1.46 0.13 0.00 -0.01 0.00 0.00 57.16 55.83 1ab3 n GLU 5 Cb 0.00 -1.80 0.51 0.00 -1.01 0.00 0.00 31.44 29.13 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 0.31 1.65 0.00 3.49 -0.58 -1.17 -3.82 120.64 120.53 1ab3 n GLU 6 Ca 0.13 -0.95 0.00 0.00 -0.42 0.00 0.00 57.16 55.92 1ab3 n GLU 6 Cb 0.66 -1.46 0.00 0.00 -0.57 0.00 0.00 31.44 30.07 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 0.16 -0.03 -0.02 3.49 4.76 -1.25 -4.55 118.16 120.73 1ab3 n LYS 7 Ca 0.19 -0.10 0.21 0.00 -2.87 0.00 0.00 58.31 55.73 1ab3 n LYS 7 Cb 0.34 -0.53 0.69 0.00 -1.84 0.00 0.00 35.03 33.69 1ab3 n LYS 7 CO 0.00 0.00 0.00 -0.56 -1.37 0.00 0.00 177.40 175.47 1ab3 h GLN 8 N 0.00 0.01 0.00 1.97 3.07 -1.72 -3.38 115.11 115.06 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 0.53 -0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.09 1ab3 h GLN 8 CO 0.00 0.01 0.00 1.17 0.09 0.00 0.00 178.83 180.10 1ab3 n LYS 9 N -4.37 0.00 0.00 0.06 4.81 -1.26 -5.01 118.16 112.38 1ab3 n LYS 9 Ca 0.11 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.55 1ab3 n LYS 9 Cb 0.63 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.68 1ab3 n LYS 9 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 1ab3 n VAL 10 N 0.00 0.00 -0.00 3.15 0.31 -1.26 -3.89 118.33 116.63 1ab3 n VAL 10 Ca 0.00 0.49 -0.17 0.00 -0.01 0.00 0.00 64.34 64.65 1ab3 n VAL 10 Cb 0.00 -1.47 -0.13 0.00 -0.91 0.00 0.00 33.84 31.33 1ab3 n VAL 10 CO 0.00 0.00 0.00 0.16 -1.32 0.00 0.00 176.83 175.67 1ab3 h ILE 11 N 0.00 1.56 -1.36 2.52 -2.65 -1.89 -0.81 117.51 114.89 1ab3 h ILE 11 Ca 0.00 -2.25 0.47 0.00 1.03 0.00 0.00 64.86 64.11 1ab3 h ILE 11 Cb 0.00 3.01 -0.13 0.00 -2.05 0.00 0.00 36.82 37.65 1ab3 h ILE 11 CO 0.00 0.62 0.88 0.00 0.03 0.00 0.00 178.15 179.68 1ab3 n GLN 12 N -4.35 -0.03 -0.01 0.16 6.02 -1.26 0.28 117.38 118.19 1ab3 n GLN 12 Ca -0.11 1.21 -0.16 0.00 -0.01 0.00 0.00 57.00 57.92 1ab3 n GLN 12 Cb 0.64 -2.40 -0.14 0.00 1.02 0.00 0.00 30.24 29.36 1ab3 n GLN 12 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 1ab3 n GLU 13 N -4.62 0.71 -0.00 -1.09 2.13 -1.21 -4.64 120.64 111.92 1ab3 n GLU 13 Ca 0.39 0.26 -0.00 0.00 0.66 0.00 0.00 57.16 58.47 1ab3 n GLU 13 Cb 1.54 -1.72 -0.00 0.00 0.27 0.00 0.00 31.44 31.53 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 -1.90 4.31 -1.00 0.52 -3.45 116.94 115.46 1ab3 h PHE 14 Ca -0.39 0.00 -0.61 0.00 2.81 0.00 0.00 57.97 59.78 1ab3 h PHE 14 Cb 2.03 0.00 0.01 0.00 3.61 0.00 0.00 35.95 41.60 1ab3 h PHE 14 CO 0.05 0.00 1.26 0.00 -1.61 0.00 0.00 178.31 178.01 1ab3 n ALA 15 N -2.26 1.21 -0.50 2.45 0.00 0.80 -4.80 120.51 117.42 1ab3 n ALA 15 Ca -0.00 0.10 -0.16 0.00 0.00 0.00 0.00 53.44 53.37 1ab3 n ALA 15 Cb 0.01 -2.63 0.11 0.00 0.00 0.00 0.00 19.45 16.94 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 7.52 1.84 -3.78 0.00 0.00 -1.26 -4.38 116.66 116.59 1ab3 n ARG 16 Ca 0.27 -1.97 -0.04 0.00 -0.00 0.00 0.00 57.85 56.11 1ab3 n ARG 16 Cb 0.33 -1.77 -0.01 0.00 -0.00 0.00 0.00 32.46 31.01 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 -2.17 -0.14 -1.93 2.89 0.08 -1.26 -4.91 117.98 110.54 1ab3 s PHE 17 Ca 0.37 -0.20 0.21 0.00 0.12 0.00 0.00 56.93 57.44 1ab3 s PHE 17 Cb 0.31 0.65 1.23 0.00 -0.57 0.00 0.00 43.02 44.64 1ab3 s PHE 17 CO 0.06 -0.90 1.64 -0.35 -0.10 0.00 0.00 175.22 175.57 1ab3 n PRO 18 N -0.47 0.61 0.00 0.24 -0.04 -1.26 -2.75 135.00 131.33 1ab3 n PRO 18 Ca -0.06 0.01 0.00 0.00 -0.04 0.00 0.00 63.50 63.42 1ab3 n PRO 18 Cb 0.60 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.56 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 0.33 -2.06 1.33 0.55 0.00 -1.26 -4.82 105.19 99.26 1ab3 n GLY 19 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.17 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 0.00 3.53 0.01 1.61 9.92 -1.11 -3.59 116.55 126.91 1ab3 n ASP 20 Ca 0.00 -2.57 0.11 0.00 -0.53 0.00 0.00 54.79 51.80 1ab3 n ASP 20 Cb 0.46 -0.62 -0.14 0.00 -0.64 0.00 0.00 41.12 40.18 1ab3 n ASP 20 CO 0.00 0.00 0.00 1.07 0.13 0.00 0.00 177.20 178.40 1ab3 n THR 21 N 0.20 0.08 1.07 -3.53 5.66 -1.26 -3.69 114.28 112.80 1ab3 n THR 21 Ca 0.18 -0.46 0.12 0.00 -3.05 0.00 0.00 64.05 60.85 1ab3 n THR 21 Cb 0.84 0.04 0.26 0.00 -1.55 0.00 0.00 70.33 69.92 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 1.27 -1.03 1.57 1.09 0.00 -1.24 -4.36 105.19 102.50 1ab3 n GLY 22 Ca -0.03 -0.39 -0.10 0.00 0.00 0.00 0.00 46.02 45.51 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 -1.24 -2.30 -0.04 1.61 3.41 -1.26 -4.82 113.62 108.99 1ab3 n SER 23 Ca 0.07 -0.27 -0.10 0.00 -0.26 0.00 0.00 58.87 58.31 1ab3 n SER 23 Cb 0.34 -0.42 -0.14 0.00 -0.26 0.00 0.00 64.21 63.73 1ab3 n SER 23 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 175.04 175.29 1ab3 n THR 24 N -3.69 1.57 -0.07 6.66 -1.04 -1.26 -3.62 114.28 112.83 1ab3 n THR 24 Ca 0.04 -0.80 -0.13 0.00 -2.04 0.00 0.00 64.05 61.13 1ab3 n THR 24 Cb 0.19 -0.96 -0.06 0.00 -1.82 0.00 0.00 70.33 67.68 1ab3 n THR 24 CO 0.00 0.00 0.00 -0.33 -0.64 0.00 0.00 175.07 174.10 1ab3 h GLU 25 N 0.00 0.44 -0.91 -2.82 5.08 -1.94 -1.65 114.58 112.78 1ab3 h GLU 25 Ca -0.35 -0.20 -0.01 0.00 -1.00 0.00 0.00 59.36 57.80 1ab3 h GLU 25 Cb 2.06 -0.01 -0.04 0.00 0.50 0.00 0.00 28.75 31.26 1ab3 h GLU 25 CO 0.07 0.75 0.54 0.28 -1.00 0.00 0.00 179.01 179.64 1ab3 h VAL 26 N 0.12 1.25 -0.45 3.13 2.07 -1.83 -2.35 116.25 118.18 1ab3 h VAL 26 Ca 0.04 -0.56 -0.11 0.00 0.82 0.00 0.00 66.70 66.89 1ab3 h VAL 26 Cb 0.63 -0.02 -0.01 0.00 -1.52 0.00 0.00 31.29 30.37 1ab3 h VAL 26 CO 0.04 0.27 -0.14 0.06 0.02 0.00 0.00 177.57 177.82 1ab3 h GLN 27 N 1.26 0.90 -1.01 1.57 3.07 -1.60 -2.04 115.11 117.26 1ab3 h GLN 27 Ca 0.32 -0.36 0.27 0.00 0.09 0.00 0.00 58.65 58.98 1ab3 h GLN 27 Cb -0.04 -0.04 -0.07 0.00 0.08 0.00 0.00 27.48 27.41 1ab3 h GLN 27 CO -0.06 1.01 0.69 0.28 0.09 0.00 0.00 178.83 180.83 1ab3 h VAL 28 N 0.73 0.54 -0.34 1.86 2.07 -0.76 0.87 116.25 121.23 1ab3 h VAL 28 Ca 0.11 -0.08 -0.09 0.00 0.82 0.00 0.00 66.70 67.46 1ab3 h VAL 28 Cb 0.69 0.29 -0.01 0.00 -1.52 0.00 0.00 31.29 30.74 1ab3 h VAL 28 CO 0.05 0.04 -0.13 0.00 0.02 0.00 0.00 177.57 177.56 1ab3 h ALA 29 N 1.56 0.48 0.00 1.67 0.00 -1.17 -1.49 119.26 120.31 1ab3 h ALA 29 Ca 0.53 -0.32 0.00 0.00 0.00 0.00 0.00 54.91 55.11 1ab3 h ALA 29 Cb 1.63 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 19.30 1ab3 h ALA 29 CO -0.15 0.36 0.00 1.47 0.00 0.00 0.00 179.25 180.93 1ab3 n LEU 30 N -4.37 0.38 0.06 0.00 -0.00 0.27 -1.96 117.00 111.37 1ab3 n LEU 30 Ca -0.02 0.60 -0.04 0.00 -0.00 0.00 0.00 56.01 56.54 1ab3 n LEU 30 Cb 0.37 -0.56 0.17 0.00 -0.00 0.00 0.00 43.42 43.40 1ab3 n LEU 30 CO 0.42 -0.46 0.59 0.17 -0.00 0.00 0.00 177.39 178.12 1ab3 h LEU 31 N 0.00 0.37 -0.13 1.47 8.10 0.49 -2.98 115.31 122.63 1ab3 h LEU 31 Ca 0.00 -0.17 -0.24 0.00 0.11 0.00 0.00 57.88 57.59 1ab3 h LEU 31 Cb 0.29 -0.10 0.01 0.00 -0.44 0.00 0.00 40.66 40.41 1ab3 h LEU 31 CO 0.00 0.77 -0.94 0.00 -4.11 0.00 0.00 178.44 174.16 1ab3 h THR 32 N 0.28 1.33 0.44 0.15 1.03 -1.37 -3.13 112.91 111.63 1ab3 h THR 32 Ca 0.02 -2.27 -0.01 0.00 -0.01 0.00 0.00 66.41 64.14 1ab3 h THR 32 Cb 0.90 2.31 -0.02 0.00 -1.07 0.00 0.00 68.15 70.27 1ab3 h THR 32 CO 0.07 0.69 -0.42 0.25 -0.01 0.00 0.00 175.52 176.11 1ab3 h LEU 33 N 0.35 -1.15 -1.85 0.00 6.46 -1.52 0.72 115.31 118.31 1ab3 h LEU 33 Ca -0.09 0.09 0.00 0.00 -0.12 0.00 0.00 57.88 57.76 1ab3 h LEU 33 Cb 1.57 0.38 0.00 0.00 -0.73 0.00 0.00 40.66 41.88 1ab3 h LEU 33 CO 0.18 -0.56 0.25 0.03 -0.62 0.00 0.00 178.44 177.71 1ab3 h ARG 34 N -0.85 0.00 0.08 1.25 -0.00 -1.64 -0.99 114.38 112.22 1ab3 h ARG 34 Ca -0.06 0.00 -0.00 0.00 -0.50 0.00 0.00 59.98 59.42 1ab3 h ARG 34 Cb 0.74 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.71 1ab3 h ARG 34 CO -0.04 0.00 -0.04 0.82 0.00 0.00 0.00 179.97 180.71 1ab3 h ILE 35 N 0.00 1.15 -0.69 2.04 5.03 -0.84 -2.34 117.51 121.86 1ab3 h ILE 35 Ca 0.00 -1.42 0.01 0.00 -0.12 0.00 0.00 64.86 63.33 1ab3 h ILE 35 Cb 0.49 1.98 -0.03 0.00 -3.03 0.00 0.00 36.82 36.23 1ab3 h ILE 35 CO 0.00 0.32 0.46 0.78 -0.68 0.00 0.00 178.15 179.02 1ab3 h ASN 36 N -0.82 0.79 -0.15 1.72 2.35 -0.18 -0.92 115.58 118.37 1ab3 h ASN 36 Ca -0.01 -0.02 0.00 0.00 -0.55 0.00 0.00 56.30 55.72 1ab3 h ASN 36 Cb 0.60 -0.20 0.00 0.00 0.05 0.00 0.00 38.32 38.78 1ab3 h ASN 36 CO 0.02 0.57 0.00 0.54 -1.65 0.00 0.00 177.43 176.91 1ab3 n ARG 37 N -4.61 1.36 -0.01 0.81 5.12 -0.92 -3.48 116.66 114.92 1ab3 n ARG 37 Ca 0.06 -0.54 -0.20 0.00 -1.93 0.00 0.00 57.85 55.24 1ab3 n ARG 37 Cb 0.02 -1.13 -0.14 0.00 -1.16 0.00 0.00 32.46 30.05 1ab3 n ARG 37 CO 0.00 0.00 0.00 -0.11 -1.93 0.00 0.00 177.63 175.59 1ab3 n LEU 38 N -0.06 2.54 0.14 0.55 7.94 -0.36 -3.89 117.00 123.87 1ab3 n LEU 38 Ca 0.05 0.18 0.10 0.00 -1.11 0.00 0.00 56.01 55.22 1ab3 n LEU 38 Cb 0.13 -1.00 0.51 0.00 0.53 0.00 0.00 43.42 43.60 1ab3 n LEU 38 CO 0.03 0.83 0.79 -0.24 -1.11 0.00 0.00 177.39 177.70 1ab3 n SER 39 N -3.42 0.48 -1.24 1.96 2.88 -1.19 -0.73 113.62 112.36 1ab3 n SER 39 Ca -0.33 0.72 0.03 0.00 -1.33 0.00 0.00 58.87 57.97 1ab3 n SER 39 Cb 1.04 -0.78 0.21 0.00 -0.75 0.00 0.00 64.21 63.94 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 -2.16 3.03 0.00 -1.46 4.71 -1.25 -4.05 120.64 119.46 1ab3 n GLU 40 Ca -0.01 -1.65 0.00 0.00 -0.01 0.00 0.00 57.16 55.49 1ab3 n GLU 40 Cb 0.05 -1.90 0.00 0.00 -1.01 0.00 0.00 31.44 28.58 1ab3 n GLU 40 CO 0.00 0.00 0.00 1.58 0.09 0.00 0.00 177.13 178.80 1ab3 n HIS 41 N 0.32 0.00 0.81 -0.32 -0.00 0.09 -4.14 115.22 111.98 1ab3 n HIS 41 Ca 0.15 0.00 0.08 0.00 0.46 0.00 0.00 57.72 58.41 1ab3 n HIS 41 Cb 0.75 -0.31 0.42 0.00 -0.12 0.00 0.00 29.99 30.74 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 -1.88 0.00 -0.92 0.27 4.32 -1.26 -1.65 117.00 115.88 1ab3 n LEU 42 Ca 0.00 0.23 0.02 0.00 -0.02 0.00 0.00 56.01 56.24 1ab3 n LEU 42 Cb 0.00 -0.23 0.13 0.00 -1.62 0.00 0.00 43.42 41.70 1ab3 n LEU 42 CO 0.00 -0.11 0.46 0.29 -1.22 0.00 0.00 177.39 176.81 1ab3 n LYS 43 N -1.23 2.21 0.00 3.23 5.02 -1.26 -4.05 118.16 122.09 1ab3 n LYS 43 Ca 0.09 -1.00 0.00 0.00 -2.02 0.00 0.00 58.31 55.37 1ab3 n LYS 43 Cb 0.11 -1.71 0.00 0.00 -0.02 0.00 0.00 35.03 33.41 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 0.20 0.00 0.00 -0.18 0.31 -1.07 -5.04 118.33 112.56 1ab3 n VAL 44 Ca 0.09 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.42 1ab3 n VAL 44 Cb 0.53 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.46 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 -1.13 -2.70 3.52 8.25 -0.66 -5.04 115.22 116.07 1ab3 n HIS 45 Ca 0.00 0.00 -0.02 0.00 -0.26 0.00 0.00 57.72 57.44 1ab3 n HIS 45 Cb 0.00 0.00 0.03 0.00 1.12 0.00 0.00 29.99 31.14 1ab3 n HIS 45 CO 0.00 0.00 0.00 -1.59 0.64 0.00 0.00 176.34 175.39 1ab3 s LYS 46 N -1.28 0.26 -1.32 -0.41 -2.85 -1.26 -4.91 119.74 107.96 1ab3 s LYS 46 Ca 0.00 -0.23 0.00 0.00 -1.00 0.00 0.00 55.97 54.74 1ab3 s LYS 46 Cb 0.00 -0.01 0.00 0.00 -2.06 0.00 0.00 37.83 35.76 1ab3 s LYS 46 CO 0.00 -0.32 0.00 1.63 0.10 0.00 0.00 175.35 176.76 1ab3 n LYS 47 N 2.81 -1.59 -0.28 1.78 5.02 -1.26 -4.77 118.16 119.87 1ab3 n LYS 47 Ca 0.11 0.87 0.28 0.00 -2.02 0.00 0.00 58.31 57.55 1ab3 n LYS 47 Cb 0.64 -5.18 0.65 0.00 -0.02 0.00 0.00 35.03 31.13 1ab3 n LYS 47 CO 0.00 0.00 0.00 0.22 -0.52 0.00 0.00 177.40 177.10 1ab3 h ASP 48 N 0.00 0.17 -0.46 4.39 3.58 -2.00 -3.44 116.42 118.66 1ab3 h ASP 48 Ca -0.25 0.03 -0.20 0.00 0.42 0.00 0.00 57.03 57.03 1ab3 h ASP 48 Cb 1.09 0.00 -0.08 0.00 1.72 0.00 0.00 39.33 42.06 1ab3 h ASP 48 CO 0.37 0.04 -0.18 1.57 -2.88 0.00 0.00 179.24 178.16 1ab3 n HIS 49 N -4.36 0.00 -2.08 0.28 -0.00 -1.26 -4.82 115.22 102.98 1ab3 n HIS 49 Ca 0.23 0.00 0.01 0.00 -0.00 0.00 0.00 57.72 57.96 1ab3 n HIS 49 Cb 1.02 -1.87 0.01 0.00 -0.00 0.00 0.00 29.99 29.15 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 -2.72 0.00 -2.78 1.57 -0.00 -1.26 -4.93 115.22 105.10 1ab3 n HIS 50 Ca -0.10 -0.14 -0.42 0.00 -0.00 0.00 0.00 57.72 57.06 1ab3 n HIS 50 Cb 0.32 -0.07 0.01 0.00 -0.00 0.00 0.00 29.99 30.24 1ab3 n HIS 50 CO 0.00 0.00 0.00 -1.13 -0.00 0.00 0.00 176.34 175.21 1ab3 n SER 51 N 0.06 6.71 0.00 0.41 3.41 -1.26 -4.32 113.62 118.63 1ab3 n SER 51 Ca 0.02 -3.47 0.00 0.00 -0.26 0.00 0.00 58.87 55.16 1ab3 n SER 51 Cb 0.79 -1.26 0.00 0.00 -0.26 0.00 0.00 64.21 63.48 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 1.09 0.00 -0.33 7.33 -0.00 -1.26 -5.01 115.22 117.05 1ab3 n HIS 52 Ca 0.36 0.00 0.10 0.00 0.46 0.00 0.00 57.72 58.64 1ab3 n HIS 52 Cb 0.31 0.00 0.30 0.00 -0.12 0.00 0.00 29.99 30.48 1ab3 n HIS 52 CO 0.00 0.00 0.00 -0.09 0.46 0.00 0.00 176.34 176.71 1ab3 h ARG 53 N 0.00 0.83 0.00 1.57 9.65 -1.99 -3.39 114.38 121.04 1ab3 h ARG 53 Ca 0.00 -0.05 0.00 0.00 -1.10 0.00 0.00 59.98 58.83 1ab3 h ARG 53 Cb 0.00 -0.19 0.00 0.00 -1.39 0.00 0.00 29.97 28.39 1ab3 h ARG 53 CO 0.00 0.55 0.00 0.41 2.80 0.00 0.00 179.97 183.73 1ab3 n GLY 54 N -1.37 -1.47 1.63 2.80 0.00 -1.26 -5.00 105.19 100.52 1ab3 n GLY 54 Ca 0.19 0.73 -0.12 0.00 0.00 0.00 0.00 46.02 46.82 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 0.00 4.95 -0.10 0.99 4.77 -1.26 -3.89 117.00 122.46 1ab3 n LEU 55 Ca 0.00 -2.59 -0.13 0.00 -0.03 0.00 0.00 56.01 53.26 1ab3 n LEU 55 Cb 0.00 -0.68 -0.09 0.00 -2.33 0.00 0.00 43.42 40.31 1ab3 n LEU 55 CO 0.00 0.79 -1.13 0.18 -1.33 0.00 0.00 177.39 175.90 1ab3 n LEU 56 N -0.32 2.73 -0.31 2.23 4.77 -1.26 -4.33 117.00 120.51 1ab3 n LEU 56 Ca 0.31 -0.10 0.17 0.00 -0.03 0.00 0.00 56.01 56.36 1ab3 n LEU 56 Cb 1.09 -0.60 0.43 0.00 -2.33 0.00 0.00 43.42 42.01 1ab3 n LEU 56 CO 0.31 0.79 1.21 -0.03 -1.33 0.00 0.00 177.39 178.35 1ab3 h MET 57 N 0.00 0.55 0.50 3.23 4.05 -1.96 0.22 114.93 121.51 1ab3 h MET 57 Ca -0.44 -0.03 -0.02 0.00 -0.28 0.00 0.00 59.70 58.93 1ab3 h MET 57 Cb 1.70 -0.12 0.00 0.00 -0.80 0.00 0.00 31.60 32.38 1ab3 h MET 57 CO -0.06 0.36 -0.24 0.52 0.23 0.00 0.00 176.91 177.73 1ab3 h MET 58 N 0.57 -0.64 0.00 0.39 2.86 -1.82 -2.28 114.93 114.00 1ab3 h MET 58 Ca 0.54 0.04 0.00 0.00 -2.06 0.00 0.00 59.70 58.22 1ab3 h MET 58 Cb 1.11 0.15 0.00 0.00 0.06 0.00 0.00 31.60 32.91 1ab3 h MET 58 CO -0.29 -0.34 0.00 0.28 1.06 0.00 0.00 176.91 177.62 1ab3 n VAL 59 N -5.29 1.35 0.52 -2.22 0.31 -0.64 -1.55 118.33 110.82 1ab3 n VAL 59 Ca -0.11 0.42 0.03 0.00 -0.01 0.00 0.00 64.34 64.67 1ab3 n VAL 59 Cb 0.31 -1.33 0.13 0.00 -0.91 0.00 0.00 33.84 32.05 1ab3 n VAL 59 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1ab3 n GLY 60 N -0.77 1.65 0.42 2.92 0.00 0.68 -2.25 105.19 107.84 1ab3 n GLY 60 Ca 0.01 -0.31 0.05 0.00 0.00 0.00 0.00 46.02 45.77 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 0.22 0.61 0.00 1.61 3.00 -0.60 -4.64 117.38 117.58 1ab3 n GLN 61 Ca 0.09 -1.86 0.00 0.00 -0.01 0.00 0.00 57.00 55.23 1ab3 n GLN 61 Cb 0.51 -0.92 0.00 0.00 0.00 0.00 0.00 30.24 29.82 1ab3 n GLN 61 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.06 174.93 1ab3 n ARG 62 N -0.60 0.00 0.00 -1.09 0.63 -1.23 -4.56 116.66 109.82 1ab3 n ARG 62 Ca 0.08 0.00 0.08 0.00 -0.92 0.00 0.00 57.85 57.09 1ab3 n ARG 62 Cb 0.71 -0.05 0.42 0.00 0.45 0.00 0.00 32.46 33.99 1ab3 n ARG 62 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 1ab3 n ARG 63 N -1.54 0.25 -0.86 -0.14 5.12 -0.96 -3.76 116.66 114.78 1ab3 n ARG 63 Ca 0.00 0.12 -0.03 0.00 -1.93 0.00 0.00 57.85 56.01 1ab3 n ARG 63 Cb 0.00 -1.50 -0.03 0.00 -1.16 0.00 0.00 32.46 29.77 1ab3 n ARG 63 CO 0.00 0.00 0.00 -2.13 -1.93 0.00 0.00 177.63 173.57 1ab3 n ARG 64 N -1.27 0.06 0.30 5.56 0.63 -1.26 -4.95 116.66 115.72 1ab3 n ARG 64 Ca 0.08 -0.50 0.20 0.00 -0.92 0.00 0.00 57.85 56.71 1ab3 n ARG 64 Cb 0.13 0.48 1.01 0.00 0.45 0.00 0.00 32.46 34.52 1ab3 n ARG 64 CO 0.00 0.00 0.00 1.25 -2.51 0.00 0.00 177.63 176.37 1ab3 h LEU 65 N 0.04 0.00 -2.29 6.15 5.85 -1.80 -1.82 115.31 121.44 1ab3 h LEU 65 Ca -0.28 0.00 0.03 0.00 0.84 0.00 0.00 57.88 58.48 1ab3 h LEU 65 Cb 0.97 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.99 1ab3 h LEU 65 CO -0.14 0.00 0.22 0.17 -0.34 0.00 0.00 178.44 178.35 1ab3 h LEU 66 N 0.00 0.00 -2.63 2.25 8.10 -1.92 0.19 115.31 121.30 1ab3 h LEU 66 Ca 0.00 0.00 -0.15 0.00 0.11 0.00 0.00 57.88 57.84 1ab3 h LEU 66 Cb 0.11 0.00 -0.09 0.00 -0.44 0.00 0.00 40.66 40.25 1ab3 h LEU 66 CO 0.00 0.00 0.19 -1.14 -4.11 0.00 0.00 178.44 173.38 1ab3 n ARG 67 N -3.40 1.99 0.07 0.17 0.63 -0.68 -3.44 116.66 112.00 1ab3 n ARG 67 Ca 0.00 -1.37 0.00 0.00 -0.92 0.00 0.00 57.85 55.56 1ab3 n ARG 67 Cb 0.32 -1.64 0.00 0.00 0.45 0.00 0.00 32.46 31.58 1ab3 n ARG 67 CO 0.00 0.00 0.00 0.98 -2.51 0.00 0.00 177.63 176.10 1ab3 n TYR 68 N -0.05 -3.13 0.00 -0.14 9.36 0.52 -4.90 117.16 118.82 1ab3 n TYR 68 Ca 0.22 0.47 0.00 0.00 3.32 0.00 0.00 57.90 61.90 1ab3 n TYR 68 Cb 0.90 1.52 0.00 0.00 -0.63 0.00 0.00 39.34 41.13 1ab3 n TYR 68 CO 0.00 0.00 0.00 -0.11 0.22 0.00 0.00 176.86 176.97 1ab3 n LEU 69 N -2.77 0.53 -0.30 2.98 -0.00 -0.28 -1.46 117.00 115.70 1ab3 n LEU 69 Ca 0.00 0.55 0.35 0.00 -0.00 0.00 0.00 56.01 56.91 1ab3 n LEU 69 Cb 0.00 -0.20 0.68 0.00 -0.00 0.00 0.00 43.42 43.90 1ab3 n LEU 69 CO 0.00 -0.20 1.32 0.06 -0.00 0.00 0.00 177.39 178.57 1ab3 h GLN 70 N 0.00 0.00 -0.13 1.96 -0.00 -1.69 0.42 115.11 115.67 1ab3 h GLN 70 Ca 0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 58.65 58.62 1ab3 h GLN 70 Cb 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27.48 27.48 1ab3 h GLN 70 CO 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 178.83 178.81 1ab3 h ARG 71 N 0.00 0.25 -0.64 0.06 2.47 -1.55 -2.72 114.38 112.25 1ab3 h ARG 71 Ca 0.56 -0.09 0.00 0.00 -1.26 0.00 0.00 59.98 59.19 1ab3 h ARG 71 Cb 2.57 -0.02 0.00 0.00 -1.65 0.00 0.00 29.97 30.87 1ab3 h ARG 71 CO -0.01 0.52 0.00 0.39 0.56 0.00 0.00 179.97 181.44 1ab3 n GLU 72 N -4.74 2.01 0.00 0.04 1.02 0.14 -4.65 120.64 114.46 1ab3 n GLU 72 Ca -0.06 -0.96 0.00 0.00 -0.02 0.00 0.00 57.16 56.12 1ab3 n GLU 72 Cb 0.24 -1.54 0.00 0.00 -0.02 0.00 0.00 31.44 30.12 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 0.10 1.62 8.00 -0.83 -5.01 116.55 120.63 1ab3 n ASP 73 Ca 0.09 0.00 -0.04 0.00 0.71 0.00 0.00 54.79 55.55 1ab3 n ASP 73 Cb 0.43 0.00 0.05 0.00 -0.02 0.00 0.00 41.12 41.58 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 0.01 -0.12 -0.24 0.13 -1.78 -2.95 132.00 127.05 1ab3 h PRO 74 Ca 0.00 -0.01 -0.20 0.00 -0.87 0.00 0.00 66.00 64.92 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 0.78 -0.71 1.49 -0.23 0.00 0.00 178.00 179.33 1ab3 h GLU 75 N 0.00 0.69 0.00 0.86 4.22 -1.96 -2.58 114.58 115.81 1ab3 h GLU 75 Ca -0.01 -0.58 0.00 0.00 0.08 0.00 0.00 59.36 58.85 1ab3 h GLU 75 Cb 1.38 0.13 0.00 0.00 0.50 0.00 0.00 28.75 30.76 1ab3 h GLU 75 CO 0.10 1.20 0.00 0.00 -2.18 0.00 0.00 179.01 178.13 1ab3 h ARG 76 N 0.36 0.00 -0.99 1.92 2.47 -1.92 -1.69 114.38 114.54 1ab3 h ARG 76 Ca -0.06 0.00 -0.17 0.00 -1.26 0.00 0.00 59.98 58.50 1ab3 h ARG 76 Cb 1.35 0.00 -0.10 0.00 -1.65 0.00 0.00 29.97 29.57 1ab3 h ARG 76 CO 0.15 0.00 0.21 0.98 0.56 0.00 0.00 179.97 181.87 1ab3 n TYR 77 N -2.42 1.06 -1.32 3.04 9.36 -0.97 -3.46 117.16 122.45 1ab3 n TYR 77 Ca -0.01 -0.91 0.00 0.00 3.32 0.00 0.00 57.90 60.30 1ab3 n TYR 77 Cb 0.11 -0.47 0.00 0.00 -0.63 0.00 0.00 39.34 38.35 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 -0.06 0.00 0.06 2.98 5.12 -0.63 -4.81 116.66 119.31 1ab3 n ARG 78 Ca 0.20 -0.55 0.00 0.00 -1.93 0.00 0.00 57.85 55.57 1ab3 n ARG 78 Cb 0.89 -0.44 0.00 0.00 -1.16 0.00 0.00 32.46 31.74 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 0.00 3.00 0.43 7.54 0.00 -1.23 -4.74 120.51 125.51 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 0.54 0.07 0.25 0.00 0.00 0.00 0.00 19.45 20.31 1ab3 n ALA 79 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 1ab3 n LEU 80 N -3.02 0.00 0.08 0.00 7.94 -1.24 -0.99 117.00 119.78 1ab3 n LEU 80 Ca 0.00 0.41 -0.11 0.00 -1.11 0.00 0.00 56.01 55.21 1ab3 n LEU 80 Cb 0.05 -0.41 -0.13 0.00 0.53 0.00 0.00 43.42 43.46 1ab3 n LEU 80 CO 0.00 -0.26 0.06 0.16 -1.11 0.00 0.00 177.39 176.24 1ab3 h ILE 81 N 0.00 1.63 -0.01 1.96 -0.00 -1.85 -3.12 117.51 116.12 1ab3 h ILE 81 Ca 0.00 -3.28 0.00 0.00 -0.00 0.00 0.00 64.86 61.58 1ab3 h ILE 81 Cb 0.15 2.89 0.00 0.00 -0.00 0.00 0.00 36.82 39.86 1ab3 h ILE 81 CO 0.00 0.95 -0.39 1.21 -0.00 0.00 0.00 178.15 179.92 1ab3 n GLU 82 N -3.42 0.54 -0.85 0.16 2.13 -0.16 -3.83 120.64 115.21 1ab3 n GLU 82 Ca -0.03 -0.34 -0.01 0.00 0.66 0.00 0.00 57.16 57.44 1ab3 n GLU 82 Cb 0.97 -1.49 0.18 0.00 0.27 0.00 0.00 31.44 31.37 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 -0.94 1.92 0.01 5.31 4.76 -0.86 -4.86 118.16 123.51 1ab3 n LYS 83 Ca 0.09 -3.39 0.00 0.00 -2.87 0.00 0.00 58.31 52.14 1ab3 n LYS 83 Cb 0.35 -1.76 0.00 0.00 -1.84 0.00 0.00 35.03 31.78 1ab3 n LYS 83 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1ab3 n LEU 84 N -1.07 -0.13 0.00 -0.35 4.77 -1.18 -4.97 117.00 114.07 1ab3 n LEU 84 Ca 0.26 0.05 0.00 0.00 -0.03 0.00 0.00 56.01 56.29 1ab3 n LEU 84 Cb 0.81 0.30 0.00 0.00 -2.33 0.00 0.00 43.42 42.20 1ab3 n LEU 84 CO 0.08 -0.49 0.00 0.61 -1.33 0.00 0.00 177.39 176.26 1ab3 n GLY 85 N 0.40 -0.12 0.00 -0.72 0.00 -1.26 -5.03 105.19 98.46 1ab3 n GLY 85 Ca 0.00 0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.03 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 -4.92 119.36 112.71 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 -0.27 0.00 0.00 -0.84 0.00 0.00 39.64 38.53 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 0.00 9.51 1.74 -1.26 -4.98 116.66 121.27 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