#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dab s GLN 23 N 0.00 3.28 0.00 0.38 -0.21 -1.26 -4.90 119.66 116.95 3dab s GLN 23 Ca 0.00 -0.31 0.16 0.00 0.02 0.00 0.00 55.36 55.23 3dab s GLN 23 Cb 0.00 -4.12 0.83 0.00 1.00 0.00 0.00 33.01 30.73 3dab s GLN 23 CO 0.00 -1.74 1.45 0.44 -2.12 0.00 0.00 175.29 173.32 3dab n ILE 24 N 6.25 0.46 0.52 1.08 -5.35 -1.26 -1.26 119.36 119.81 3dab n ILE 24 Ca 0.02 0.12 0.12 0.00 -0.27 0.00 0.00 62.75 62.73 3dab n ILE 24 Cb 0.48 -0.85 0.15 0.00 -1.74 0.00 0.00 39.64 37.68 3dab n ILE 24 CO 0.00 0.00 0.00 0.78 -1.76 0.00 0.00 176.55 175.57 3dab h ASN 25 N 0.00 0.00 -0.86 7.28 2.35 -1.91 -0.54 115.58 121.90 3dab h ASN 25 Ca 0.00 -0.19 -0.34 0.00 -0.55 0.00 0.00 56.30 55.22 3dab h ASN 25 Cb 0.13 0.00 -0.36 0.00 0.05 0.00 0.00 38.32 38.14 3dab h ASN 25 CO 0.00 0.10 -1.05 0.00 -1.65 0.00 0.00 177.43 174.82 3dab n GLN 26 N -2.17 1.14 -3.18 0.81 10.64 -0.39 -4.09 117.38 120.15 3dab n GLN 26 Ca 0.03 -3.01 -0.33 0.00 -1.83 0.00 0.00 57.00 51.86 3dab n GLN 26 Cb 0.45 -1.06 -0.06 0.00 -0.86 0.00 0.00 30.24 28.71 3dab n GLN 26 CO 0.00 0.00 0.00 0.14 -1.83 0.00 0.00 177.06 175.37 3dab s VAL 27 N -2.52 4.69 -0.46 -0.39 -7.23 0.13 -4.83 120.40 109.79 3dab s VAL 27 Ca 0.27 0.97 0.01 0.00 -1.81 0.00 0.00 61.98 61.41 3dab s VAL 27 Cb 0.44 -3.68 0.12 0.00 0.56 0.00 0.00 36.38 33.83 3dab s VAL 27 CO 0.01 -0.05 0.22 -0.60 -0.31 0.00 0.00 175.10 174.37 3dab s ARG 28 N -2.65 1.96 0.32 4.82 3.52 -1.26 -1.40 118.95 124.26 3dab s ARG 28 Ca 0.50 -2.15 -0.29 0.00 -0.13 0.00 0.00 55.73 53.65 3dab s ARG 28 Cb -0.12 -3.45 -0.12 0.00 -1.56 0.00 0.00 34.95 29.70 3dab s ARG 28 CO 0.19 -1.06 1.41 -2.30 -0.81 0.00 0.00 175.30 172.73 3dab n PRO 29 N 3.95 2.33 -1.41 5.12 -0.02 -1.26 -4.57 135.00 139.14 3dab n PRO 29 Ca 0.03 0.82 -0.32 0.00 -2.02 0.00 0.00 63.50 62.01 3dab n PRO 29 Cb 0.39 -2.49 0.08 0.00 -0.02 0.00 0.00 33.50 31.46 3dab n PRO 29 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 3dab s LYS 30 N -1.36 2.28 0.08 -0.52 1.02 0.50 -4.58 119.74 117.14 3dab s LYS 30 Ca 0.59 1.43 -0.15 0.00 0.02 0.00 0.00 55.97 57.86 3dab s LYS 30 Cb -0.55 -1.88 -0.03 0.00 -0.52 0.00 0.00 37.83 34.84 3dab s LYS 30 CO 0.57 -1.66 0.93 -0.11 -0.92 0.00 0.00 175.35 174.15 3dab n LEU 31 N -3.02 -0.53 0.10 3.17 7.94 -1.26 -1.05 117.00 122.35 3dab n LEU 31 Ca 0.11 1.04 0.02 0.00 -1.11 0.00 0.00 56.01 56.07 3dab n LEU 31 Cb 0.52 -0.19 0.38 0.00 0.53 0.00 0.00 43.42 44.65 3dab n LEU 31 CO 0.49 -0.80 0.90 1.55 -1.11 0.00 0.00 177.39 178.42 3dab h PRO 32 N 0.00 0.28 -0.29 1.96 0.13 -1.97 -0.72 132.00 131.39 3dab h PRO 32 Ca 0.08 -0.06 -0.15 0.00 -0.87 0.00 0.00 66.00 65.00 3dab h PRO 32 Cb 0.20 -0.04 -0.01 0.00 0.13 0.00 0.00 31.00 31.29 3dab h PRO 32 CO -0.47 0.40 -0.42 1.25 -0.23 0.00 0.00 178.00 178.53 3dab h LEU 33 N 0.27 0.76 -0.80 1.56 5.85 -1.53 -2.61 115.31 118.80 3dab h LEU 33 Ca 0.06 -0.35 0.01 0.00 0.84 0.00 0.00 57.88 58.43 3dab h LEU 33 Cb 0.37 -0.21 -0.04 0.00 0.37 0.00 0.00 40.66 41.14 3dab h LEU 33 CO 0.02 1.08 0.53 0.25 -0.34 0.00 0.00 178.44 179.98 3dab h LEU 34 N 0.58 0.93 -0.25 2.25 5.85 -0.36 -0.60 115.31 123.71 3dab h LEU 34 Ca 0.04 -0.03 0.06 0.00 0.84 0.00 0.00 57.88 58.79 3dab h LEU 34 Cb 0.97 -0.23 -0.06 0.00 0.37 0.00 0.00 40.66 41.70 3dab h LEU 34 CO 0.09 0.68 -0.16 0.11 -0.34 0.00 0.00 178.44 178.83 3dab h LYS 35 N 1.09 -0.13 0.02 1.25 1.57 -1.05 0.76 116.57 120.08 3dab h LYS 35 Ca 0.29 0.01 0.01 0.00 -1.87 0.00 0.00 60.65 59.10 3dab h LYS 35 Cb -0.11 0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.21 3dab h LYS 35 CO -0.06 -0.09 -0.08 0.82 -0.57 0.00 0.00 179.45 179.47 3dab h ILE 36 N -0.14 0.79 -0.47 1.86 2.04 -1.06 -0.80 117.51 119.73 3dab h ILE 36 Ca 0.14 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 65.97 3dab h ILE 36 Cb 0.35 0.79 -0.02 0.00 -0.74 0.00 0.00 36.82 37.20 3dab h ILE 36 CO -0.34 0.00 0.19 -0.07 0.00 0.00 0.00 178.15 177.93 3dab h LEU 37 N -0.15 0.65 -0.78 1.44 3.38 -0.83 -2.61 115.31 116.41 3dab h LEU 37 Ca 0.03 -0.17 -0.00 0.00 0.09 0.00 0.00 57.88 57.83 3dab h LEU 37 Cb 0.19 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 40.73 3dab h LEU 37 CO -0.07 0.64 0.48 0.45 0.09 0.00 0.00 178.44 180.03 3dab h HIS 38 N 0.62 1.01 -0.42 1.13 3.86 -0.72 -0.47 115.15 120.16 3dab h HIS 38 Ca 0.16 0.00 0.12 0.00 -1.16 0.00 0.00 60.37 59.49 3dab h HIS 38 Cb 0.19 -0.33 -0.02 0.00 1.06 0.00 0.00 27.41 28.31 3dab h HIS 38 CO 0.00 0.67 0.31 0.00 0.86 0.00 0.00 177.93 179.77 3dab h ALA 39 N 1.26 2.37 -0.09 2.45 0.00 -0.81 -0.84 119.26 123.60 3dab h ALA 39 Ca 0.28 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.18 3dab h ALA 39 Cb -0.06 0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.76 3dab h ALA 39 CO -0.05 -0.52 0.00 0.00 0.00 0.00 0.00 179.25 178.67 3dab n ALA 40 N -2.60 2.55 0.00 0.00 0.00 -0.28 -4.92 120.51 115.26 3dab n ALA 40 Ca 0.07 -0.49 0.00 0.00 0.00 0.00 0.00 53.44 53.02 3dab n ALA 40 Cb 0.50 -1.12 0.00 0.00 0.00 0.00 0.00 19.45 18.83 3dab n ALA 40 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3dab n GLY 41 N 1.16 0.70 3.76 0.00 0.00 -0.32 -4.80 105.19 105.70 3dab n GLY 41 Ca 0.18 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.81 3dab n GLY 41 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3dab s ALA 42 N -2.00 3.12 -0.07 4.61 0.00 -0.65 -4.97 121.76 121.79 3dab s ALA 42 Ca 0.00 1.21 0.05 0.00 0.00 0.00 0.00 51.96 53.22 3dab s ALA 42 Cb 0.00 -3.49 -0.01 0.00 0.00 0.00 0.00 23.12 19.62 3dab s ALA 42 CO 0.00 -0.92 -0.23 -0.65 0.00 0.00 0.00 175.76 173.96 3dab s GLN 43 N -2.47 2.71 0.36 0.00 -0.21 -1.26 -4.38 119.66 114.42 3dab s GLN 43 Ca 0.61 -0.86 0.00 0.00 0.02 0.00 0.00 55.36 55.13 3dab s GLN 43 Cb -0.37 -2.25 0.00 0.00 1.00 0.00 0.00 33.01 31.39 3dab s GLN 43 CO 0.46 0.36 0.00 0.41 -2.12 0.00 0.00 175.29 174.40 3dab n GLY 44 N 3.04 -1.80 0.00 3.09 0.00 -1.26 -4.82 105.19 103.43 3dab n GLY 44 Ca -0.18 -1.86 0.00 0.00 0.00 0.00 0.00 46.02 43.99 3dab n GLY 44 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3dab n GLU 45 N 0.00 4.20 -4.37 1.61 4.71 -1.26 -5.02 120.64 120.51 3dab n GLU 45 Ca 0.00 0.00 -0.30 0.00 -0.01 0.00 0.00 57.16 56.85 3dab n GLU 45 Cb 0.00 -0.51 -0.11 0.00 -1.01 0.00 0.00 31.44 29.81 3dab n GLU 45 CO 0.00 0.00 0.00 1.41 0.09 0.00 0.00 177.13 178.63 3dab s MET 46 N -0.94 2.07 0.14 3.49 1.75 -1.26 -4.02 119.30 120.52 3dab s MET 46 Ca 0.00 -1.02 -0.13 0.00 -1.25 0.00 0.00 55.69 53.29 3dab s MET 46 Cb 0.00 -2.25 0.02 0.00 2.84 0.00 0.00 34.83 35.44 3dab s MET 46 CO 0.00 0.52 0.35 -0.06 -0.65 0.00 0.00 175.02 175.18 3dab s PHE 47 N -1.11 0.03 0.49 4.11 0.08 -0.49 -4.98 117.98 116.11 3dab s PHE 47 Ca 0.19 -0.39 -0.08 0.00 0.12 0.00 0.00 56.93 56.77 3dab s PHE 47 Cb -0.11 0.14 -0.04 0.00 -0.57 0.00 0.00 43.02 42.44 3dab s PHE 47 CO 0.10 -0.72 0.83 0.95 -0.10 0.00 0.00 175.22 176.29 3dab s THR 48 N -3.87 4.83 0.29 0.64 -4.23 -1.26 -0.70 115.64 111.35 3dab s THR 48 Ca 0.08 0.46 -0.02 0.00 -1.18 0.00 0.00 61.69 61.02 3dab s THR 48 Cb 0.02 -3.83 0.26 0.00 1.34 0.00 0.00 72.50 70.29 3dab s THR 48 CO -0.07 -0.82 1.96 0.58 -0.54 0.00 0.00 174.62 175.72 3dab h VAL 49 N 0.35 1.21 -0.39 2.29 2.07 -1.42 -1.27 116.25 119.09 3dab h VAL 49 Ca -0.46 -0.39 0.07 0.00 0.82 0.00 0.00 66.70 66.73 3dab h VAL 49 Cb 1.20 -0.04 -0.06 0.00 -1.52 0.00 0.00 31.29 30.86 3dab h VAL 49 CO 0.62 0.21 -0.02 0.50 0.02 0.00 0.00 177.57 178.90 3dab h LYS 50 N 1.15 0.08 -0.55 1.57 3.11 -1.95 0.49 116.57 120.47 3dab h LYS 50 Ca 0.32 -0.00 0.00 0.00 -2.81 0.00 0.00 60.65 58.16 3dab h LYS 50 Cb -0.11 -0.02 -0.03 0.00 -1.00 0.00 0.00 32.23 31.08 3dab h LYS 50 CO -0.07 0.05 0.36 0.93 -2.81 0.00 0.00 179.45 177.91 3dab h GLU 51 N 0.08 0.73 -0.24 1.90 5.08 -1.82 -0.05 114.58 120.26 3dab h GLU 51 Ca 0.19 -0.05 0.04 0.00 -1.00 0.00 0.00 59.36 58.54 3dab h GLU 51 Cb 0.27 -0.16 -0.03 0.00 0.50 0.00 0.00 28.75 29.33 3dab h GLU 51 CO -0.33 0.49 0.02 0.28 -1.00 0.00 0.00 179.01 178.47 3dab h VAL 52 N 0.74 0.86 -0.72 3.13 2.07 -0.64 -1.14 116.25 120.55 3dab h VAL 52 Ca 0.20 -0.03 -0.02 0.00 0.82 0.00 0.00 66.70 67.67 3dab h VAL 52 Cb -0.08 0.75 -0.03 0.00 -1.52 0.00 0.00 31.29 30.41 3dab h VAL 52 CO -0.04 0.02 0.38 0.24 0.02 0.00 0.00 177.57 178.18 3dab h MET 53 N 0.10 1.01 0.10 1.57 2.86 -0.68 -0.13 114.93 119.76 3dab h MET 53 Ca 0.11 -0.13 -0.00 0.00 -2.06 0.00 0.00 59.70 57.62 3dab h MET 53 Cb 0.13 -0.19 0.00 0.00 0.06 0.00 0.00 31.60 31.60 3dab h MET 53 CO -0.17 0.77 -0.05 1.25 1.06 0.00 0.00 176.91 179.78 3dab h HIS 54 N 0.99 -0.12 -0.07 -0.22 6.17 -0.70 -1.59 115.15 119.62 3dab h HIS 54 Ca 0.25 -0.00 -0.11 0.00 0.71 0.00 0.00 60.37 61.22 3dab h HIS 54 Cb 0.07 0.04 -0.01 0.00 2.52 0.00 0.00 27.41 30.02 3dab h HIS 54 CO 0.00 -0.01 -0.45 1.88 0.71 0.00 0.00 177.93 180.07 3dab h TYR 55 N -0.20 0.18 -0.75 5.26 0.05 -1.05 -1.99 116.97 118.47 3dab h TYR 55 Ca -0.01 -0.05 -0.03 0.00 0.05 0.00 0.00 58.73 58.68 3dab h TYR 55 Cb 0.17 -0.04 -0.03 0.00 1.01 0.00 0.00 36.73 37.83 3dab h TYR 55 CO -0.05 0.58 0.34 1.25 -1.05 0.00 0.00 178.16 179.23 3dab h LEU 56 N 0.13 0.99 -0.63 3.88 6.46 -0.90 0.25 115.31 125.49 3dab h LEU 56 Ca 0.01 -0.15 -0.01 0.00 -0.12 0.00 0.00 57.88 57.61 3dab h LEU 56 Cb 0.85 -0.26 -0.03 0.00 -0.73 0.00 0.00 40.66 40.49 3dab h LEU 56 CO 0.07 0.86 0.35 1.23 -0.62 0.00 0.00 178.44 180.33 3dab h GLY 57 N 1.06 0.93 1.36 3.75 0.00 -0.99 -1.82 103.07 107.36 3dab h GLY 57 Ca 0.25 -0.42 -0.09 0.00 0.00 0.00 0.00 47.33 47.07 3dab h GLY 57 CO -0.03 0.40 -0.12 1.46 0.00 0.00 0.00 176.54 178.25 3dab h GLN 58 N 0.85 0.76 -0.18 4.80 1.08 -1.03 -1.81 115.11 119.57 3dab h GLN 58 Ca 0.22 -0.26 0.02 0.00 -1.45 0.00 0.00 58.65 57.19 3dab h GLN 58 Cb 0.03 -0.06 -0.02 0.00 -0.05 0.00 0.00 27.48 27.38 3dab h GLN 58 CO -0.04 0.85 0.05 -0.92 -0.95 0.00 0.00 178.83 177.82 3dab h TYR 59 N 0.69 0.08 -0.45 2.96 3.20 -0.75 0.15 116.97 122.85 3dab h TYR 59 Ca 0.11 0.01 -0.03 0.00 3.14 0.00 0.00 58.73 61.97 3dab h TYR 59 Cb 0.60 -0.01 -0.02 0.00 1.54 0.00 0.00 36.73 38.84 3dab h TYR 59 CO 0.03 0.04 0.17 0.82 -1.64 0.00 0.00 178.16 177.57 3dab h ILE 60 N 0.13 1.18 -0.12 1.81 2.04 -1.02 -0.10 117.51 121.43 3dab h ILE 60 Ca 0.08 -0.57 -0.05 0.00 1.00 0.00 0.00 64.86 65.32 3dab h ILE 60 Cb 0.06 0.66 -0.00 0.00 -0.74 0.00 0.00 36.82 36.80 3dab h ILE 60 CO -0.10 0.22 -0.12 -0.03 0.00 0.00 0.00 178.15 178.12 3dab h MET 61 N 0.65 0.29 -0.03 2.37 4.05 -1.05 -0.28 114.93 120.92 3dab h MET 61 Ca 0.16 -0.16 -0.15 0.00 -0.28 0.00 0.00 59.70 59.27 3dab h MET 61 Cb 0.16 0.01 -0.02 0.00 -0.80 0.00 0.00 31.60 30.95 3dab h MET 61 CO -0.01 0.70 -0.67 -0.24 0.23 0.00 0.00 176.91 176.91 3dab h VAL 62 N -0.11 1.44 -0.00 -5.77 3.04 -0.40 -1.32 116.25 113.13 3dab h VAL 62 Ca 0.02 -2.21 0.00 0.00 -1.01 0.00 0.00 66.70 63.50 3dab h VAL 62 Cb 0.65 2.17 0.00 0.00 -2.01 0.00 0.00 31.29 32.10 3dab h VAL 62 CO 0.03 0.64 -0.09 0.29 -1.01 0.00 0.00 177.57 177.43 3dab n LYS 63 N -3.79 0.82 -3.71 4.17 4.76 -0.08 -4.96 118.16 115.37 3dab n LYS 63 Ca -0.02 -0.29 -0.28 0.00 -2.87 0.00 0.00 58.31 54.85 3dab n LYS 63 Cb 0.66 -1.49 0.03 0.00 -1.84 0.00 0.00 35.03 32.39 3dab n LYS 63 CO 0.00 0.00 0.00 1.04 -1.37 0.00 0.00 177.40 177.07 3dab n GLN 64 N -0.84 -2.19 0.00 1.97 1.13 -0.41 -4.91 117.38 112.14 3dab n GLN 64 Ca 0.16 0.49 0.11 0.00 -1.94 0.00 0.00 57.00 55.81 3dab n GLN 64 Cb 0.27 -4.44 -0.07 0.00 0.11 0.00 0.00 30.24 26.11 3dab n GLN 64 CO 0.00 0.00 0.00 1.28 -1.44 0.00 0.00 177.06 176.90 3dab n LEU 65 N -4.19 0.67 -4.79 1.08 4.77 -0.25 -4.91 117.00 109.38 3dab n LEU 65 Ca -0.16 -0.25 -0.36 0.00 -0.03 0.00 0.00 56.01 55.21 3dab n LEU 65 Cb 0.62 -0.04 -0.05 0.00 -2.33 0.00 0.00 43.42 41.63 3dab n LEU 65 CO 0.68 0.14 0.71 -0.72 -1.33 0.00 0.00 177.39 176.88 3dab s TYR 66 N -3.16 3.30 0.21 -1.77 -0.85 -1.26 -0.93 117.35 112.89 3dab s TYR 66 Ca 0.04 1.65 -0.30 0.00 -0.52 0.00 0.00 57.07 57.94 3dab s TYR 66 Cb 0.15 -3.06 -0.09 0.00 0.38 0.00 0.00 41.96 39.34 3dab s TYR 66 CO 0.85 -0.48 1.32 0.34 -1.52 0.00 0.00 175.55 176.06 3dab s ASP 67 N -1.68 6.88 0.43 -0.18 2.15 -0.03 -4.92 116.67 119.31 3dab s ASP 67 Ca 0.58 2.43 0.23 0.00 0.43 0.00 0.00 52.55 56.22 3dab s ASP 67 Cb -0.20 -2.61 0.88 0.00 -0.30 0.00 0.00 42.92 40.69 3dab s ASP 67 CO 0.25 -0.54 1.81 1.56 -0.17 0.00 0.00 175.17 178.08 3dab h GLN 68 N 5.25 0.00 0.00 4.34 1.08 -1.95 -3.09 115.11 120.74 3dab h GLN 68 Ca -0.45 0.00 -0.12 0.00 -1.45 0.00 0.00 58.65 56.63 3dab h GLN 68 Cb 1.22 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 28.63 3dab h GLN 68 CO 0.77 0.26 -0.74 0.37 -0.95 0.00 0.00 178.83 178.54 3dab h GLN 69 N 0.00 0.00 -3.39 1.46 5.75 -1.99 -3.42 115.11 113.52 3dab h GLN 69 Ca -0.00 0.00 -0.69 0.00 -0.15 0.00 0.00 58.65 57.80 3dab h GLN 69 Cb 0.77 0.00 -0.36 0.00 1.07 0.00 0.00 27.48 28.96 3dab h GLN 69 CO 0.03 0.71 -0.25 -1.21 -2.65 0.00 0.00 178.83 175.47 3dab s GLU 70 N -2.24 2.91 0.00 1.69 0.41 -1.24 -4.95 118.70 115.28 3dab s GLU 70 Ca -0.21 -3.00 0.25 0.00 -0.41 0.00 0.00 54.97 51.60 3dab s GLU 70 Cb 0.03 -3.81 1.52 0.00 -1.78 0.00 0.00 34.13 30.09 3dab s GLU 70 CO 0.49 -1.23 1.90 1.04 -0.49 0.00 0.00 175.26 176.96 3dab n GLN 71 N 2.74 0.85 0.10 1.61 6.02 -1.17 -1.36 117.38 126.17 3dab n GLN 71 Ca 0.16 0.00 0.13 0.00 -0.01 0.00 0.00 57.00 57.28 3dab n GLN 71 Cb 0.37 -1.47 0.35 0.00 1.02 0.00 0.00 30.24 30.52 3dab n GLN 71 CO 0.00 0.00 0.00 -2.39 -1.01 0.00 0.00 177.06 173.66 3dab n HIS 72 N -0.97 0.87 -3.21 1.08 1.44 -1.26 -4.70 115.22 108.47 3dab n HIS 72 Ca 0.19 0.25 -0.39 0.00 -2.01 0.00 0.00 57.72 55.77 3dab n HIS 72 Cb 0.09 -0.89 -0.06 0.00 0.12 0.00 0.00 29.99 29.25 3dab n HIS 72 CO 0.00 0.00 0.00 -1.64 -2.81 0.00 0.00 176.34 171.89 3dab s MET 73 N -3.12 4.30 -0.19 -1.40 -1.94 -0.47 -0.18 119.30 116.31 3dab s MET 73 Ca 0.10 0.55 -0.01 0.00 -1.71 0.00 0.00 55.69 54.62 3dab s MET 73 Cb 0.12 -3.49 0.01 0.00 2.01 0.00 0.00 34.83 33.48 3dab s MET 73 CO 0.62 -0.00 -0.14 0.08 -0.01 0.00 0.00 175.02 175.57 3dab s VAL 74 N 1.13 2.60 -0.36 -6.03 1.01 -0.02 -0.85 120.40 117.88 3dab s VAL 74 Ca 0.28 -0.76 -0.04 0.00 0.00 0.00 0.00 61.98 61.46 3dab s VAL 74 Cb -0.16 -2.13 0.07 0.00 0.00 0.00 0.00 36.38 34.16 3dab s VAL 74 CO 0.12 0.50 0.13 -0.31 0.00 0.00 0.00 175.10 175.53 3dab s TYR 75 N 1.26 3.39 -0.03 5.22 1.51 -0.11 -1.40 117.35 127.20 3dab s TYR 75 Ca 0.03 -1.95 0.04 0.00 -1.01 0.00 0.00 57.07 54.18 3dab s TYR 75 Cb -0.14 -2.65 0.06 0.00 -0.11 0.00 0.00 41.96 39.12 3dab s TYR 75 CO -0.07 -0.86 0.96 0.00 -1.11 0.00 0.00 175.55 174.47 3dab s GLY 77 N -1.26 2.71 0.00 0.00 0.00 -1.05 -1.85 107.32 105.87 3dab s GLY 77 Ca 0.07 1.17 0.00 0.00 0.00 0.00 0.00 44.72 45.96 3dab s GLY 77 CO 0.01 1.97 0.00 0.61 0.00 0.00 0.00 173.10 175.69 3dab n GLY 78 N 1.63 2.09 3.86 0.20 0.00 -1.26 -4.98 105.19 106.73 3dab n GLY 78 Ca 0.03 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.80 3dab n GLY 78 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3dab s ASP 79 N -1.94 5.83 0.38 1.61 2.15 -0.77 -5.01 116.67 118.91 3dab s ASP 79 Ca 0.00 -0.05 0.11 0.00 0.43 0.00 0.00 52.55 53.04 3dab s ASP 79 Cb 0.00 -1.61 0.88 0.00 -0.30 0.00 0.00 42.92 41.90 3dab s ASP 79 CO 0.00 0.03 1.90 0.25 -0.17 0.00 0.00 175.17 177.18 3dab h LEU 80 N 2.01 0.57 -0.62 -1.34 5.85 -1.97 -1.49 115.31 118.32 3dab h LEU 80 Ca -0.49 0.03 0.05 0.00 0.84 0.00 0.00 57.88 58.32 3dab h LEU 80 Cb 1.21 -0.09 -0.05 0.00 0.37 0.00 0.00 40.66 42.10 3dab h LEU 80 CO 0.64 0.30 0.34 0.25 -0.34 0.00 0.00 178.44 179.63 3dab h LEU 81 N 0.61 0.51 -0.85 2.25 5.85 -1.95 -0.42 115.31 121.30 3dab h LEU 81 Ca 0.40 0.03 -0.02 0.00 0.84 0.00 0.00 57.88 59.13 3dab h LEU 81 Cb 0.69 -0.07 -0.04 0.00 0.37 0.00 0.00 40.66 41.61 3dab h LEU 81 CO -0.16 0.34 0.47 1.23 -0.34 0.00 0.00 178.44 179.98 3dab h GLY 82 N 0.64 1.27 0.96 3.75 0.00 -0.69 -0.42 103.07 108.58 3dab h GLY 82 Ca 0.27 -0.57 -0.00 0.00 0.00 0.00 0.00 47.33 47.03 3dab h GLY 82 CO -0.17 0.55 0.16 -2.09 0.00 0.00 0.00 176.54 174.99 3dab h GLU 83 N 1.19 0.38 -0.84 4.80 4.81 -0.87 0.17 114.58 124.22 3dab h GLU 83 Ca 0.30 -0.04 -0.02 0.00 -0.13 0.00 0.00 59.36 59.47 3dab h GLU 83 Cb 0.02 -0.08 -0.04 0.00 0.63 0.00 0.00 28.75 29.29 3dab h GLU 83 CO -0.05 0.32 0.43 -0.07 -0.73 0.00 0.00 179.01 178.92 3dab h LEU 84 N 0.34 1.07 -1.05 1.64 3.38 -0.92 -2.77 115.31 117.00 3dab h LEU 84 Ca 0.10 -0.12 -0.08 0.00 0.09 0.00 0.00 57.88 57.87 3dab h LEU 84 Cb 0.05 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.51 3dab h LEU 84 CO -0.02 0.88 -0.40 -0.07 0.09 0.00 0.00 178.44 178.93 3dab h LEU 85 N 1.18 0.00 1.26 1.67 3.38 -0.80 -3.47 115.31 118.54 3dab h LEU 85 Ca 0.29 0.00 -0.25 0.00 0.09 0.00 0.00 57.88 58.01 3dab h LEU 85 Cb 0.07 0.00 0.01 0.00 0.09 0.00 0.00 40.66 40.83 3dab h LEU 85 CO -0.04 0.40 -0.35 0.61 0.09 0.00 0.00 178.44 179.15 3dab n GLY 86 N 0.03 -0.12 3.15 0.83 0.00 0.56 -4.97 105.19 104.68 3dab n GLY 86 Ca -0.01 -0.30 -0.10 0.00 0.00 0.00 0.00 46.02 45.62 3dab n GLY 86 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3dab s ARG 87 N -4.88 0.65 0.44 1.61 0.52 -0.96 -5.03 118.95 111.29 3dab s ARG 87 Ca 0.07 -0.67 0.24 0.00 -0.52 0.00 0.00 55.73 54.86 3dab s ARG 87 Cb -0.03 0.26 0.48 0.00 0.52 0.00 0.00 34.95 36.18 3dab s ARG 87 CO 0.09 -0.18 1.66 1.96 0.02 0.00 0.00 175.30 178.85 3dab h GLN 88 N 3.56 0.00 -2.86 3.54 4.20 -1.91 -3.37 115.11 118.26 3dab h GLN 88 Ca -0.32 0.00 -0.03 0.00 0.06 0.00 0.00 58.65 58.36 3dab h GLN 88 Cb 1.19 0.00 -0.14 0.00 0.30 0.00 0.00 27.48 28.83 3dab h GLN 88 CO 0.49 0.05 0.16 -1.54 -0.67 0.00 0.00 178.83 177.32 3dab s SER 89 N -6.15 -0.54 0.18 1.46 1.04 -1.26 -1.01 113.70 107.42 3dab s SER 89 Ca 0.06 0.10 -0.11 0.00 0.48 0.00 0.00 55.95 56.47 3dab s SER 89 Cb 0.06 0.57 -0.00 0.00 0.10 0.00 0.00 66.02 66.75 3dab s SER 89 CO 0.66 -0.88 0.36 0.72 0.98 0.00 0.00 173.24 175.07 3dab s PHE 90 N -3.24 0.30 -0.13 5.02 -0.12 -0.49 -4.99 117.98 114.32 3dab s PHE 90 Ca -0.01 -0.66 -0.03 0.00 -0.05 0.00 0.00 56.93 56.18 3dab s PHE 90 Cb -0.01 0.06 -0.03 0.00 -0.63 0.00 0.00 43.02 42.42 3dab s PHE 90 CO -0.08 -0.80 -0.03 0.45 -0.05 0.00 0.00 175.22 174.71 3dab s SER 91 N -2.96 4.93 0.22 1.98 0.15 -1.26 -0.84 113.70 115.91 3dab s SER 91 Ca 0.17 -0.04 0.23 0.00 0.70 0.00 0.00 55.95 57.01 3dab s SER 91 Cb 0.02 -1.64 0.92 0.00 -1.71 0.00 0.00 66.02 63.61 3dab s SER 91 CO 0.01 0.24 1.71 1.33 1.20 0.00 0.00 173.24 177.73 3dab n VAL 92 N 3.03 0.77 0.64 4.45 0.24 0.75 -1.68 118.33 126.54 3dab n VAL 92 Ca -0.18 0.13 0.13 0.00 -2.04 0.00 0.00 64.34 62.38 3dab n VAL 92 Cb 0.53 -1.02 0.31 0.00 -1.47 0.00 0.00 33.84 32.19 3dab n VAL 92 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98 3dab n LYS 93 N -2.15 0.25 -3.15 7.34 5.02 -1.26 -4.17 118.16 120.03 3dab n LYS 93 Ca 0.03 0.13 -0.22 0.00 -2.02 0.00 0.00 58.31 56.23 3dab n LYS 93 Cb 0.26 -1.72 -0.05 0.00 -0.02 0.00 0.00 35.03 33.51 3dab n LYS 93 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 3dab n ASP 94 N -2.11 1.92 -0.03 4.39 2.03 -0.68 -5.01 116.55 117.06 3dab n ASP 94 Ca 0.05 -3.16 0.01 0.00 0.52 0.00 0.00 54.79 52.20 3dab n ASP 94 Cb 0.42 -0.61 0.04 0.00 -0.72 0.00 0.00 41.12 40.25 3dab n ASP 94 CO 0.00 0.00 0.00 -0.81 -1.92 0.00 0.00 177.20 174.47 3dab n PRO 95 N 0.42 1.04 -0.33 -0.67 -0.04 -1.12 -4.37 135.00 129.94 3dab n PRO 95 Ca 0.26 -0.07 0.10 0.00 -0.04 0.00 0.00 63.50 63.76 3dab n PRO 95 Cb 0.54 -1.03 0.22 0.00 -0.04 0.00 0.00 33.50 33.19 3dab n PRO 95 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 3dab h SER 96 N 0.11 -0.60 -0.18 3.54 0.87 -1.95 -0.46 113.55 114.89 3dab h SER 96 Ca 0.00 0.27 -0.07 0.00 -1.23 0.00 0.00 61.79 60.77 3dab h SER 96 Cb 0.03 0.50 -0.02 0.00 -0.44 0.00 0.00 62.40 62.47 3dab h SER 96 CO 0.00 -0.32 -0.08 -0.65 -0.53 0.00 0.00 176.83 175.25 3dab h PRO 97 N 0.02 0.52 -0.23 2.24 0.11 -1.95 0.18 132.00 132.89 3dab h PRO 97 Ca 0.53 -0.14 -0.01 0.00 0.11 0.00 0.00 66.00 66.49 3dab h PRO 97 Cb 0.98 -0.06 -0.01 0.00 0.11 0.00 0.00 31.00 32.02 3dab h PRO 97 CO -0.91 0.61 0.12 1.25 -0.21 0.00 0.00 178.00 178.86 3dab h LEU 98 N 0.49 0.29 -0.78 2.35 5.85 -1.44 -2.35 115.31 119.73 3dab h LEU 98 Ca 0.09 -0.09 -0.07 0.00 0.84 0.00 0.00 57.88 58.65 3dab h LEU 98 Cb 0.45 -0.07 -0.03 0.00 0.37 0.00 0.00 40.66 41.38 3dab h LEU 98 CO 0.02 0.30 0.12 1.88 -0.34 0.00 0.00 178.44 180.43 3dab h TYR 99 N 0.26 1.10 -0.63 1.25 -1.99 -0.85 -0.71 116.97 115.40 3dab h TYR 99 Ca 0.08 -0.14 0.12 0.00 2.00 0.00 0.00 58.73 60.80 3dab h TYR 99 Cb 0.08 -0.31 -0.09 0.00 2.00 0.00 0.00 36.73 38.40 3dab h TYR 99 CO -0.03 0.92 0.11 -0.44 -0.00 0.00 0.00 178.16 178.72 3dab h ASP 100 N 0.99 -0.06 -0.18 3.88 3.32 -0.88 -1.04 116.42 122.46 3dab h ASP 100 Ca 0.20 0.13 -0.04 0.00 0.02 0.00 0.00 57.03 57.34 3dab h ASP 100 Cb 0.40 0.19 -0.01 0.00 0.22 0.00 0.00 39.33 40.13 3dab h ASP 100 CO 0.01 -0.03 -0.03 -0.03 -1.72 0.00 0.00 179.24 177.44 3dab h MET 101 N 0.23 0.33 -0.76 3.56 4.05 -0.91 -3.07 114.93 118.36 3dab h MET 101 Ca 0.33 -0.12 0.01 0.00 -0.28 0.00 0.00 59.70 59.64 3dab h MET 101 Cb 0.52 -0.02 -0.04 0.00 -0.80 0.00 0.00 31.60 31.26 3dab h MET 101 CO -0.45 0.59 0.50 -0.07 0.23 0.00 0.00 176.91 177.70 3dab h LEU 102 N 0.05 0.85 -1.06 3.39 3.38 -0.78 -0.63 115.31 120.52 3dab h LEU 102 Ca 0.05 -0.02 0.06 0.00 0.09 0.00 0.00 57.88 58.06 3dab h LEU 102 Cb 0.46 -0.21 -0.06 0.00 0.09 0.00 0.00 40.66 40.94 3dab h LEU 102 CO 0.02 0.61 0.63 0.03 0.09 0.00 0.00 178.44 179.82 3dab h ARG 103 N 1.01 1.10 0.00 1.13 3.08 -1.25 -0.07 114.38 119.38 3dab h ARG 103 Ca 0.28 -0.07 -0.14 0.00 0.07 0.00 0.00 59.98 60.13 3dab h ARG 103 Cb -0.09 -0.25 -0.02 0.00 0.08 0.00 0.00 29.97 29.69 3dab h ARG 103 CO -0.07 0.73 -0.65 0.87 -1.07 0.00 0.00 179.97 179.78 3dab h LYS 104 N 1.13 0.00 -0.25 0.04 1.57 -1.24 -3.27 116.57 114.56 3dab h LYS 104 Ca 0.42 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.20 3dab h LYS 104 Cb 0.17 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.48 3dab h LYS 104 CO -0.16 0.65 0.00 0.09 -0.57 0.00 0.00 179.45 179.46 3dab n ASN 105 N -3.67 3.10 -0.04 0.86 3.02 -0.32 -4.16 115.26 114.06 3dab n ASN 105 Ca -0.01 -1.92 0.00 0.00 -0.03 0.00 0.00 54.58 52.63 3dab n ASN 105 Cb 0.66 -0.15 0.00 0.00 -0.61 0.00 0.00 39.78 39.69 3dab n ASN 105 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 3dab n LEU 106 N 1.27 1.14 -0.95 3.41 4.77 -0.12 -0.37 117.00 126.14 3dab n LEU 106 Ca 0.16 -1.06 0.12 0.00 -0.03 0.00 0.00 56.01 55.20 3dab n LEU 106 Cb 0.55 -0.00 0.11 0.00 -2.33 0.00 0.00 43.42 41.74 3dab n LEU 106 CO 0.14 0.28 0.63 1.33 -1.33 0.00 0.00 177.39 178.44