#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u84 n GLN 4 N 0.00 1.91 -0.05 1.61 1.13 -1.26 -4.67 117.38 116.04 1u84 n GLN 4 Ca 0.00 -1.83 -0.08 0.00 -1.94 0.00 0.00 57.00 53.15 1u84 n GLN 4 Cb 0.00 -1.37 -0.02 0.00 0.11 0.00 0.00 30.24 28.96 1u84 n GLN 4 CO 0.00 0.00 0.00 -0.56 -1.44 0.00 0.00 177.06 175.06 1u84 h GLN 5 N 3.37 -0.00 -0.25 -1.09 3.07 -2.06 0.44 115.11 118.60 1u84 h GLN 5 Ca 0.00 0.00 0.02 0.00 0.09 0.00 0.00 58.65 58.76 1u84 h GLN 5 Cb 0.78 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 28.32 1u84 h GLN 5 CO 0.00 -0.00 0.11 1.25 0.09 0.00 0.00 178.83 180.28 1u84 h LEU 6 N -0.00 0.16 -0.88 0.06 5.85 -2.00 -2.12 115.31 116.37 1u84 h LEU 6 Ca 0.11 0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.84 1u84 h LEU 6 Cb 0.17 -0.02 -0.04 0.00 0.37 0.00 0.00 40.66 41.14 1u84 h LEU 6 CO -0.24 0.13 0.55 0.78 -0.34 0.00 0.00 178.44 179.33 1u84 h ASN 7 N 0.25 1.04 -0.88 1.25 2.35 -1.73 -0.29 115.58 117.57 1u84 h ASN 7 Ca 0.10 -0.05 -0.01 0.00 -0.55 0.00 0.00 56.30 55.79 1u84 h ASN 7 Cb 0.04 -0.26 -0.04 0.00 0.05 0.00 0.00 38.32 38.10 1u84 h ASN 7 CO -0.08 0.78 0.51 0.03 -1.65 0.00 0.00 177.43 177.03 1u84 h ARG 8 N 1.21 1.21 -0.24 0.81 3.08 -0.67 0.36 114.38 120.14 1u84 h ARG 8 Ca 0.32 -0.12 -0.03 0.00 0.07 0.00 0.00 59.98 60.22 1u84 h ARG 8 Cb -0.09 -0.25 -0.01 0.00 0.08 0.00 0.00 29.97 29.71 1u84 h ARG 8 CO -0.06 0.86 0.04 1.25 -1.07 0.00 0.00 179.97 180.99 1u84 h LEU 9 N 1.22 0.38 -0.36 3.04 5.85 -0.78 0.35 115.31 125.01 1u84 h LEU 9 Ca 0.31 -0.26 0.05 0.00 0.84 0.00 0.00 57.88 58.83 1u84 h LEU 9 Cb -0.02 -0.10 -0.04 0.00 0.37 0.00 0.00 40.66 40.86 1u84 h LEU 9 CO -0.06 0.54 0.10 -0.07 -0.34 0.00 0.00 178.44 178.61 1u84 h LEU 10 N 0.21 0.08 -0.70 2.25 3.38 -0.75 -0.44 115.31 119.34 1u84 h LEU 10 Ca 0.07 0.05 0.03 0.00 0.09 0.00 0.00 57.88 58.12 1u84 h LEU 10 Cb 0.32 0.05 -0.04 0.00 0.09 0.00 0.00 40.66 41.08 1u84 h LEU 10 CO 0.00 0.08 0.44 -0.07 0.09 0.00 0.00 178.44 178.98 1u84 h LEU 11 N 0.24 0.73 -0.32 1.67 3.38 -0.71 -0.97 115.31 119.32 1u84 h LEU 11 Ca 0.17 -0.00 0.04 0.00 0.09 0.00 0.00 57.88 58.17 1u84 h LEU 11 Cb 0.17 -0.16 -0.04 0.00 0.09 0.00 0.00 40.66 40.72 1u84 h LEU 11 CO -0.19 0.51 0.09 -0.33 0.09 0.00 0.00 178.44 178.60 1u84 h GLU 12 N 0.86 0.21 -0.97 1.13 5.08 -0.43 -0.86 114.58 119.61 1u84 h GLU 12 Ca 0.28 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.63 1u84 h GLU 12 Cb 0.00 -0.05 -0.05 0.00 0.50 0.00 0.00 28.75 29.16 1u84 h GLU 12 CO -0.10 0.14 0.62 -1.49 -1.00 0.00 0.00 179.01 177.18 1u84 h TRP 13 N 0.22 1.24 -0.21 4.33 4.06 -0.73 0.76 115.95 125.62 1u84 h TRP 13 Ca 0.15 0.02 -0.07 0.00 2.06 0.00 0.00 58.89 61.04 1u84 h TRP 13 Cb 0.14 -0.41 -0.00 0.00 -1.00 0.00 0.00 29.16 27.88 1u84 h TRP 13 CO -0.15 0.80 -0.14 0.82 -3.56 0.00 0.00 178.44 176.20 1u84 h ILE 14 N 1.32 1.32 -0.49 1.49 2.04 -0.90 -1.68 117.51 120.60 1u84 h ILE 14 Ca 0.35 -1.25 0.00 0.00 1.00 0.00 0.00 64.86 64.96 1u84 h ILE 14 Cb -0.11 1.69 -0.02 0.00 -0.74 0.00 0.00 36.82 37.63 1u84 h ILE 14 CO -0.07 0.38 0.32 1.23 0.00 0.00 0.00 178.15 180.01 1u84 h GLY 15 N 0.15 0.69 2.00 5.37 0.00 -0.95 -2.52 103.07 107.80 1u84 h GLY 15 Ca 0.04 -0.26 -0.02 0.00 0.00 0.00 0.00 47.33 47.10 1u84 h GLY 15 CO 0.04 0.25 -0.08 0.00 0.00 0.00 0.00 176.54 176.75 1u84 h ALA 16 N 1.18 1.42 -0.85 3.60 0.00 -0.67 -2.25 119.26 121.68 1u84 h ALA 16 Ca 0.18 -0.08 0.21 0.00 0.00 0.00 0.00 54.91 55.22 1u84 h ALA 16 Cb -0.08 -0.01 -0.13 0.00 0.00 0.00 0.00 17.79 17.57 1u84 h ALA 16 CO -0.04 0.11 0.30 2.35 0.00 0.00 0.00 179.25 181.97 1u84 h TRP 17 N 0.00 0.48 -6.96 0.00 7.01 -0.84 -3.46 115.95 112.17 1u84 h TRP 17 Ca -0.00 0.04 -0.58 0.00 2.11 0.00 0.00 58.89 60.46 1u84 h TRP 17 Cb 0.22 -0.08 -0.02 0.00 -2.10 0.00 0.00 29.16 27.18 1u84 h TRP 17 CO 0.00 -0.10 -1.00 -3.47 -2.79 0.00 0.00 178.44 171.08 1u84 n ASP 18 N -5.12 -4.04 0.31 2.65 2.03 -0.85 -4.81 116.55 106.72 1u84 n ASP 18 Ca 0.20 -1.25 0.21 0.00 0.52 0.00 0.00 54.79 54.47 1u84 n ASP 18 Cb 0.62 -1.54 0.99 0.00 -0.72 0.00 0.00 41.12 40.48 1u84 n ASP 18 CO 0.00 0.00 0.00 1.55 -1.92 0.00 0.00 177.20 176.83 1u84 h PRO 19 N -2.29 0.00 -0.18 -0.67 0.13 -1.89 -2.83 132.00 124.27 1u84 h PRO 19 Ca -0.69 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.44 1u84 h PRO 19 Cb 1.37 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.50 1u84 h PRO 19 CO 0.49 0.00 0.00 1.19 -0.23 0.00 0.00 178.00 179.45 1u84 n PHE 20 N -3.08 0.30 -3.34 1.56 3.72 -1.26 -4.99 117.46 110.37 1u84 n PHE 20 Ca -0.01 -0.58 -0.18 0.00 -0.05 0.00 0.00 57.45 56.63 1u84 n PHE 20 Cb 0.17 -0.08 0.07 0.00 -0.94 0.00 0.00 39.48 38.71 1u84 n PHE 20 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1u84 n GLY 21 N -0.14 -0.29 0.27 1.37 0.00 -1.07 -4.92 105.19 100.41 1u84 n GLY 21 Ca 0.09 0.07 0.07 0.00 0.00 0.00 0.00 46.02 46.25 1u84 n GLY 21 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1u84 n LEU 22 N -4.04 1.36 0.00 0.99 4.77 -1.26 -5.10 117.00 113.73 1u84 n LEU 22 Ca -0.11 -0.71 0.00 0.00 -0.03 0.00 0.00 56.01 55.17 1u84 n LEU 22 Cb 0.59 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.68 1u84 n LEU 22 CO 0.54 0.27 0.00 0.61 -1.33 0.00 0.00 177.39 177.48 1u84 n GLY 23 N 1.16 0.52 0.31 -0.72 0.00 -1.26 -4.58 105.19 100.63 1u84 n GLY 23 Ca 0.05 -1.63 0.19 0.00 0.00 0.00 0.00 46.02 44.63 1u84 n GLY 23 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1u84 h LYS 24 N 0.00 0.00 -0.01 1.61 2.10 -1.93 -2.64 116.57 115.71 1u84 h LYS 24 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1u84 h LYS 24 Cb 0.00 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 1u84 h LYS 24 CO 0.00 0.02 -0.13 -0.25 -2.00 0.00 0.00 179.45 177.09 1u84 n ASP 25 N -3.28 0.68 -0.12 7.07 8.00 -1.26 -3.96 116.55 123.68 1u84 n ASP 25 Ca -0.02 -0.75 0.15 0.00 0.71 0.00 0.00 54.79 54.88 1u84 n ASP 25 Cb 0.14 -0.01 0.74 0.00 -0.02 0.00 0.00 41.12 41.97 1u84 n ASP 25 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1u84 n ALA 26 N -0.79 2.67 -1.43 2.24 0.00 -0.99 -4.21 120.51 118.01 1u84 n ALA 26 Ca 0.15 -0.26 0.07 0.00 0.00 0.00 0.00 53.44 53.40 1u84 n ALA 26 Cb 0.30 -1.39 0.13 0.00 0.00 0.00 0.00 19.45 18.49 1u84 n ALA 26 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 1u84 n TYR 27 N -0.81 0.00 -0.25 0.00 4.01 -1.25 -4.83 117.16 114.03 1u84 n TYR 27 Ca 0.19 -0.96 0.04 0.00 -0.16 0.00 0.00 57.90 57.01 1u84 n TYR 27 Cb 0.23 -0.16 0.27 0.00 -0.31 0.00 0.00 39.34 39.37 1u84 n TYR 27 CO 0.00 0.00 0.00 -0.44 -0.46 0.00 0.00 176.86 175.96 1u84 h ASP 28 N 0.32 0.82 -0.07 7.72 3.32 -1.85 0.26 116.42 126.94 1u84 h ASP 28 Ca -0.01 -0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.02 1u84 h ASP 28 Cb 1.11 -0.18 -0.00 0.00 0.22 0.00 0.00 39.33 40.48 1u84 h ASP 28 CO 0.01 0.55 -0.02 0.58 -1.72 0.00 0.00 179.24 178.64 1u84 h VAL 29 N 0.95 1.29 -0.47 -1.35 2.07 -1.95 -1.93 116.25 114.85 1u84 h VAL 29 Ca 0.34 -0.91 -0.13 0.00 0.82 0.00 0.00 66.70 66.82 1u84 h VAL 29 Cb 0.14 1.75 -0.01 0.00 -1.52 0.00 0.00 31.29 31.65 1u84 h VAL 29 CO -0.11 0.25 -0.20 -0.33 0.02 0.00 0.00 177.57 177.20 1u84 h GLU 30 N -0.19 0.95 -0.71 1.57 3.07 -1.79 -2.13 114.58 115.35 1u84 h GLU 30 Ca 0.02 -0.39 0.02 0.00 -0.50 0.00 0.00 59.36 58.50 1u84 h GLU 30 Cb 0.41 -0.04 -0.04 0.00 -0.84 0.00 0.00 28.75 28.24 1u84 h GLU 30 CO 0.01 1.06 0.46 0.00 -1.40 0.00 0.00 179.01 179.14 1u84 h ALA 31 N 0.94 0.91 -0.93 3.43 0.00 -0.49 0.43 119.26 123.54 1u84 h ALA 31 Ca 0.11 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1u84 h ALA 31 Cb 0.76 -0.27 -0.05 0.00 0.00 0.00 0.00 17.79 18.24 1u84 h ALA 31 CO 0.06 0.29 0.59 0.00 0.00 0.00 0.00 179.25 180.19 1u84 h ALA 32 N 1.27 1.19 -0.49 0.00 0.00 -1.01 0.74 119.26 120.95 1u84 h ALA 32 Ca 0.27 -0.09 -0.11 0.00 0.00 0.00 0.00 54.91 54.98 1u84 h ALA 32 Cb -0.07 -0.38 -0.02 0.00 0.00 0.00 0.00 17.79 17.33 1u84 h ALA 32 CO -0.07 0.62 -0.14 0.77 0.00 0.00 0.00 179.25 180.42 1u84 h SER 33 N 1.28 0.95 -0.23 0.00 0.02 -0.80 -1.47 113.55 113.31 1u84 h SER 33 Ca 0.34 -0.32 -0.16 0.00 -0.84 0.00 0.00 61.79 60.81 1u84 h SER 33 Cb -0.10 -0.26 -0.01 0.00 0.14 0.00 0.00 62.40 62.18 1u84 h SER 33 CO -0.07 1.09 -0.45 0.58 -1.14 0.00 0.00 176.83 176.83 1u84 h VAL 34 N 0.84 1.29 -0.44 2.27 2.07 -0.53 -2.28 116.25 119.46 1u84 h VAL 34 Ca 0.13 -1.64 0.03 0.00 0.82 0.00 0.00 66.70 66.04 1u84 h VAL 34 Cb 0.69 1.53 -0.04 0.00 -1.52 0.00 0.00 31.29 31.96 1u84 h VAL 34 CO 0.05 0.53 0.22 0.25 0.02 0.00 0.00 177.57 178.65 1u84 h LEU 35 N 0.63 0.33 -0.55 2.57 5.85 -0.58 0.61 115.31 124.17 1u84 h LEU 35 Ca 0.04 0.02 0.08 0.00 0.84 0.00 0.00 57.88 58.86 1u84 h LEU 35 Cb 1.03 -0.04 -0.06 0.00 0.37 0.00 0.00 40.66 41.95 1u84 h LEU 35 CO 0.10 0.23 0.20 -0.61 -0.34 0.00 0.00 178.44 178.02 1u84 h GLN 36 N 0.45 0.37 -0.56 1.25 5.75 -1.00 -2.42 115.11 118.96 1u84 h GLN 36 Ca 0.19 -0.02 -0.06 0.00 -0.15 0.00 0.00 58.65 58.61 1u84 h GLN 36 Cb 0.09 -0.08 -0.02 0.00 1.07 0.00 0.00 27.48 28.53 1u84 h GLN 36 CO -0.13 0.25 0.10 0.00 -2.65 0.00 0.00 178.83 176.39 1u84 h ALA 37 N 1.37 1.13 -0.97 3.38 0.00 -0.70 -1.87 119.26 121.60 1u84 h ALA 37 Ca 0.27 -0.23 0.18 0.00 0.00 0.00 0.00 54.91 55.13 1u84 h ALA 37 Cb 0.30 -0.22 -0.09 0.00 0.00 0.00 0.00 17.79 17.78 1u84 h ALA 37 CO -0.27 0.58 0.61 0.28 0.00 0.00 0.00 179.25 180.45 1u84 h VAL 38 N 0.84 0.74 -0.01 0.00 2.07 -0.41 -0.87 116.25 118.61 1u84 h VAL 38 Ca 0.18 -0.24 0.00 0.00 0.82 0.00 0.00 66.70 67.45 1u84 h VAL 38 Cb 0.36 -0.03 0.00 0.00 -1.52 0.00 0.00 31.29 30.10 1u84 h VAL 38 CO 0.01 0.13 0.00 -1.22 0.02 0.00 0.00 177.57 176.50 1u84 n TYR 39 N -4.66 0.01 0.78 1.57 4.01 -0.71 -3.74 117.16 114.42 1u84 n TYR 39 Ca 0.21 -0.01 0.09 0.00 -0.16 0.00 0.00 57.90 58.03 1u84 n TYR 39 Cb 0.57 0.00 -0.00 0.00 -0.31 0.00 0.00 39.34 39.59 1u84 n TYR 39 CO 0.00 0.00 0.00 0.39 -0.46 0.00 0.00 176.86 176.79 1u84 n GLU 40 N -0.62 1.57 -3.84 -0.72 1.02 -0.33 -5.01 120.64 112.70 1u84 n GLU 40 Ca 0.21 -0.85 -0.10 0.00 -0.02 0.00 0.00 57.16 56.41 1u84 n GLU 40 Cb 0.17 -1.32 -0.05 0.00 -0.02 0.00 0.00 31.44 30.22 1u84 n GLU 40 CO 0.00 0.00 0.00 -0.08 1.18 0.00 0.00 177.13 178.23 1u84 s THR 41 N -2.04 0.05 -0.31 2.62 -1.32 -1.21 -5.02 115.64 108.41 1u84 s THR 41 Ca 0.14 -1.07 0.03 0.00 -1.21 0.00 0.00 61.69 59.58 1u84 s THR 41 Cb 0.14 -1.68 0.07 0.00 -1.51 0.00 0.00 72.50 69.52 1u84 s THR 41 CO 0.45 -0.23 0.91 -0.62 -2.21 0.00 0.00 174.62 172.92 1u84 n GLU 42 N -0.27 1.78 -3.77 7.08 -0.58 -1.26 -4.90 120.64 118.72 1u84 n GLU 42 Ca -0.09 -1.33 -0.36 0.00 -0.42 0.00 0.00 57.16 54.95 1u84 n GLU 42 Cb 0.63 -1.07 -0.12 0.00 -0.57 0.00 0.00 31.44 30.30 1u84 n GLU 42 CO 0.00 0.00 0.00 0.34 -0.48 0.00 0.00 177.13 176.99 1u84 s ASP 43 N -0.75 5.18 0.23 1.62 2.15 -1.26 -5.00 116.67 118.83 1u84 s ASP 43 Ca 0.06 -0.19 -0.08 0.00 0.43 0.00 0.00 52.55 52.77 1u84 s ASP 43 Cb 0.03 -1.93 0.23 0.00 -0.30 0.00 0.00 42.92 40.95 1u84 s ASP 43 CO 0.04 -0.03 1.88 0.00 -0.17 0.00 0.00 175.17 176.90 1u84 h ALA 44 N 8.17 1.08 -0.48 3.66 0.00 -1.96 -1.35 119.26 128.38 1u84 h ALA 44 Ca -0.38 -0.04 0.03 0.00 0.00 0.00 0.00 54.91 54.51 1u84 h ALA 44 Cb 1.18 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 18.63 1u84 h ALA 44 CO 0.58 0.40 0.28 0.00 0.00 0.00 0.00 179.25 180.51 1u84 h ARG 45 N 1.07 0.54 -0.15 0.00 3.08 -1.94 0.22 114.38 117.20 1u84 h ARG 45 Ca 0.32 -0.03 -0.00 0.00 0.07 0.00 0.00 59.98 60.34 1u84 h ARG 45 Cb -0.04 -0.12 -0.01 0.00 0.08 0.00 0.00 29.97 29.88 1u84 h ARG 45 CO -0.10 0.35 0.08 1.15 -1.07 0.00 0.00 179.97 180.39 1u84 h THR 46 N 0.55 1.10 -0.64 2.04 2.02 -1.91 -1.88 112.91 114.19 1u84 h THR 46 Ca 0.20 -0.26 -0.05 0.00 0.77 0.00 0.00 66.41 67.06 1u84 h THR 46 Cb 0.04 1.00 -0.03 0.00 -1.74 0.00 0.00 68.15 67.43 1u84 h THR 46 CO -0.10 0.09 0.20 0.25 0.37 0.00 0.00 175.52 176.32 1u84 h LEU 47 N 0.14 0.93 -0.95 2.58 5.85 -1.02 -2.43 115.31 120.41 1u84 h LEU 47 Ca 0.05 -0.21 0.01 0.00 0.84 0.00 0.00 57.88 58.57 1u84 h LEU 47 Cb 0.07 -0.24 -0.05 0.00 0.37 0.00 0.00 40.66 40.81 1u84 h LEU 47 CO -0.01 0.90 0.62 0.00 -0.34 0.00 0.00 178.44 179.61 1u84 h ALA 48 N 1.07 1.21 -0.43 1.25 0.00 -0.40 -0.12 119.26 121.84 1u84 h ALA 48 Ca 0.21 -0.08 -0.08 0.00 0.00 0.00 0.00 54.91 54.95 1u84 h ALA 48 Cb 0.30 -0.39 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 1u84 h ALA 48 CO -0.01 0.62 -0.08 0.00 0.00 0.00 0.00 179.25 179.79 1u84 h ALA 49 N 1.34 1.05 -0.24 0.00 0.00 -1.04 -0.04 119.26 120.33 1u84 h ALA 49 Ca 0.35 -0.30 -0.02 0.00 0.00 0.00 0.00 54.91 54.94 1u84 h ALA 49 Cb -0.12 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.48 1u84 h ALA 49 CO -0.07 0.58 0.08 0.00 0.00 0.00 0.00 179.25 179.84 1u84 h ARG 50 N 0.69 0.37 -0.46 0.00 2.47 -0.88 -1.74 114.38 114.83 1u84 h ARG 50 Ca 0.12 -0.08 0.08 0.00 -1.26 0.00 0.00 59.98 58.84 1u84 h ARG 50 Cb 0.54 -0.06 -0.07 0.00 -1.65 0.00 0.00 29.97 28.73 1u84 h ARG 50 CO 0.03 0.45 0.07 0.82 0.56 0.00 0.00 179.97 181.90 1u84 h ILE 51 N 0.23 0.73 -0.35 2.04 2.04 -0.81 0.03 117.51 121.42 1u84 h ILE 51 Ca 0.08 -0.07 0.00 0.00 1.00 0.00 0.00 64.86 65.87 1u84 h ILE 51 Cb 0.23 0.51 -0.02 0.00 -0.74 0.00 0.00 36.82 36.80 1u84 h ILE 51 CO -0.00 0.04 0.22 -0.61 0.00 0.00 0.00 178.15 177.80 1u84 h GLN 52 N 0.20 0.46 -0.49 2.37 4.15 -0.79 -1.57 115.11 119.45 1u84 h GLN 52 Ca 0.23 -0.03 -0.03 0.00 0.77 0.00 0.00 58.65 59.59 1u84 h GLN 52 Cb 0.30 -0.10 -0.02 0.00 0.21 0.00 0.00 27.48 27.87 1u84 h GLN 52 CO -0.31 0.31 0.19 0.77 -1.93 0.00 0.00 178.83 177.86 1u84 h SER 53 N 0.46 0.68 -0.38 -0.69 0.02 -0.80 0.11 113.55 112.95 1u84 h SER 53 Ca 0.13 -0.17 0.05 0.00 -0.84 0.00 0.00 61.79 60.95 1u84 h SER 53 Cb -0.04 -0.18 -0.05 0.00 0.14 0.00 0.00 62.40 62.28 1u84 h SER 53 CO -0.03 0.67 0.11 0.40 -1.14 0.00 0.00 176.83 176.84 1u84 h ILE 54 N 0.64 0.85 0.02 3.27 2.04 -0.78 -0.17 117.51 123.39 1u84 h ILE 54 Ca 0.16 -0.08 -0.22 0.00 1.00 0.00 0.00 64.86 65.72 1u84 h ILE 54 Cb 0.21 0.58 -0.02 0.00 -0.74 0.00 0.00 36.82 36.85 1u84 h ILE 54 CO -0.01 0.04 -1.02 1.88 0.00 0.00 0.00 178.15 179.04 1u84 h TYR 55 N 0.25 0.08 -0.58 1.37 -1.99 -1.07 -2.03 116.97 113.00 1u84 h TYR 55 Ca 0.18 -0.06 -0.08 0.00 2.00 0.00 0.00 58.73 60.77 1u84 h TYR 55 Cb 0.18 -0.00 -0.02 0.00 2.00 0.00 0.00 36.73 38.89 1u84 h TYR 55 CO -0.17 1.03 0.05 1.49 -0.00 0.00 0.00 178.16 180.57 1u84 h GLU 56 N 0.01 0.99 -0.39 4.88 4.81 -0.59 -1.09 114.58 123.19 1u84 h GLU 56 Ca -0.03 -0.29 0.00 0.00 -0.13 0.00 0.00 59.36 58.91 1u84 h GLU 56 Cb 1.78 -0.10 -0.02 0.00 0.63 0.00 0.00 28.75 31.03 1u84 h GLU 56 CO 0.14 0.96 0.25 0.35 -0.73 0.00 0.00 179.01 179.97 1u84 h PHE 57 N 0.88 0.51 -0.40 0.92 3.57 -0.96 0.07 116.94 121.54 1u84 h PHE 57 Ca 0.17 0.00 -0.10 0.00 3.53 0.00 0.00 57.97 61.58 1u84 h PHE 57 Cb 0.48 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 39.03 1u84 h PHE 57 CO 0.04 0.35 -0.16 0.00 -2.23 0.00 0.00 178.31 176.31 1u84 h ALA 58 N 1.12 0.98 0.00 2.41 0.00 -1.08 -3.34 119.26 119.34 1u84 h ALA 58 Ca 0.14 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1u84 h ALA 58 Cb -0.02 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.61 1u84 h ALA 58 CO -0.03 0.60 0.00 1.19 0.00 0.00 0.00 179.25 181.01 1u84 n PHE 59 N -4.15 0.00 -3.72 0.00 3.72 -0.44 -5.02 117.46 107.86 1u84 n PHE 59 Ca 0.01 0.00 -0.24 0.00 -0.05 0.00 0.00 57.45 57.17 1u84 n PHE 59 Cb 0.39 0.00 0.04 0.00 -0.94 0.00 0.00 39.48 38.97 1u84 n PHE 59 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 176.76 176.46 1u84 n ASP 60 N -0.24 -2.97 -3.66 4.37 8.00 0.01 -4.99 116.55 117.08 1u84 n ASP 60 Ca 0.00 -0.75 -0.07 0.00 0.71 0.00 0.00 54.79 54.69 1u84 n ASP 60 Cb 0.01 -4.26 -0.08 0.00 -0.02 0.00 0.00 41.12 36.77 1u84 n ASP 60 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1u84 s GLU 61 N -6.13 0.55 -0.27 -1.24 2.02 -1.24 -5.09 118.70 107.30 1u84 s GLU 61 Ca 0.27 1.16 -0.24 0.00 0.02 0.00 0.00 54.97 56.17 1u84 s GLU 61 Cb -0.13 0.30 -0.00 0.00 0.10 0.00 0.00 34.13 34.40 1u84 s GLU 61 CO 0.80 -0.18 0.83 -1.25 0.02 0.00 0.00 175.26 175.48 1u84 s PRO 62 N 2.02 4.10 0.14 0.39 0.04 -1.26 -3.82 135.00 136.61 1u84 s PRO 62 Ca -0.08 0.82 -0.30 0.00 0.04 0.00 0.00 61.00 61.49 1u84 s PRO 62 Cb -0.08 -3.68 -0.07 0.00 0.04 0.00 0.00 34.50 30.71 1u84 s PRO 62 CO -0.17 -0.60 1.15 0.42 0.04 0.00 0.00 177.00 177.83 1u84 s ILE 63 N 2.94 3.88 0.14 0.56 1.01 -1.26 -4.95 121.20 123.53 1u84 s ILE 63 Ca 0.35 1.52 -0.34 0.00 0.00 0.00 0.00 60.65 62.18 1u84 s ILE 63 Cb -0.15 -3.97 -0.16 0.00 0.01 0.00 0.00 42.46 38.19 1u84 s ILE 63 CO 0.10 0.21 1.22 -2.65 0.00 0.00 0.00 174.94 173.82 1u84 n PRO 64 N 2.89 1.16 -0.21 2.79 -0.02 -1.26 -4.79 135.00 135.56 1u84 n PRO 64 Ca 0.05 0.41 0.00 0.00 -2.02 0.00 0.00 63.50 61.95 1u84 n PRO 64 Cb 0.46 -1.96 0.08 0.00 -0.02 0.00 0.00 33.50 32.06 1u84 n PRO 64 CO 0.00 0.00 0.00 0.35 1.98 0.00 0.00 175.50 177.83 1u84 h PHE 65 N 3.75 -0.23 0.00 6.00 3.57 -1.97 -1.33 116.94 126.73 1u84 h PHE 65 Ca -0.45 0.05 -0.01 0.00 3.53 0.00 0.00 57.97 61.09 1u84 h PHE 65 Cb 1.34 0.20 -0.00 0.00 2.79 0.00 0.00 35.95 40.28 1u84 h PHE 65 CO 0.56 -0.24 -0.06 -1.35 -2.23 0.00 0.00 178.31 174.99 1u84 h PRO 66 N 0.04 0.00 -0.08 6.41 0.11 -1.99 0.15 132.00 136.64 1u84 h PRO 66 Ca 0.31 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.42 1u84 h PRO 66 Cb 0.50 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.61 1u84 h PRO 66 CO -0.61 0.06 0.02 1.25 -0.21 0.00 0.00 178.00 178.50 1u84 h HIS 67 N 0.00 0.13 -0.78 0.65 2.76 -1.61 -2.29 115.15 114.02 1u84 h HIS 67 Ca -0.00 -0.02 0.11 0.00 -2.20 0.00 0.00 60.37 58.27 1u84 h HIS 67 Cb 0.10 -0.04 -0.08 0.00 1.55 0.00 0.00 27.41 28.95 1u84 h HIS 67 CO 0.00 0.32 0.40 0.00 -1.30 0.00 0.00 177.93 177.35 1u84 h LEU 69 N 0.63 1.08 -0.51 0.00 5.85 -0.54 -0.07 115.31 121.75 1u84 h LEU 69 Ca 0.40 -0.20 0.01 0.00 0.84 0.00 0.00 57.88 58.92 1u84 h LEU 69 Cb 0.48 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 41.21 1u84 h LEU 69 CO -0.31 1.00 0.34 0.11 -0.34 0.00 0.00 178.44 179.24 1u84 h LYS 70 N 1.10 0.67 -0.13 1.25 1.57 -1.28 -0.13 116.57 119.62 1u84 h LYS 70 Ca 0.24 -0.04 -0.00 0.00 -1.87 0.00 0.00 60.65 58.98 1u84 h LYS 70 Cb 0.31 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.46 1u84 h LYS 70 CO -0.01 0.44 0.07 1.25 -0.57 0.00 0.00 179.45 180.63 1u84 h LEU 71 N 0.69 0.16 -0.61 2.94 5.85 -1.33 -1.49 115.31 121.52 1u84 h LEU 71 Ca 0.19 -0.09 0.07 0.00 0.84 0.00 0.00 57.88 58.89 1u84 h LEU 71 Cb -0.08 -0.04 -0.06 0.00 0.37 0.00 0.00 40.66 40.85 1u84 h LEU 71 CO -0.04 0.20 0.29 0.00 -0.34 0.00 0.00 178.44 178.56 1u84 h ALA 72 N 0.97 0.81 -0.80 1.25 0.00 -0.67 -0.89 119.26 119.92 1u84 h ALA 72 Ca 0.05 0.04 0.03 0.00 0.00 0.00 0.00 54.91 55.03 1u84 h ALA 72 Cb 0.08 -0.04 -0.05 0.00 0.00 0.00 0.00 17.79 17.78 1u84 h ALA 72 CO -0.01 -0.08 0.52 0.00 0.00 0.00 0.00 179.25 179.68 1u84 h ARG 73 N 0.54 0.98 -0.61 0.00 3.08 -0.77 -1.49 114.38 116.11 1u84 h ARG 73 Ca 0.29 -0.06 -0.05 0.00 0.07 0.00 0.00 59.98 60.22 1u84 h ARG 73 Cb 0.26 -0.22 -0.03 0.00 0.08 0.00 0.00 29.97 30.06 1u84 h ARG 73 CO -0.22 0.65 0.17 0.00 -1.07 0.00 0.00 179.97 179.50 1u84 h ARG 74 N 1.01 0.96 -0.39 0.04 2.47 -0.39 -0.17 114.38 117.91 1u84 h ARG 74 Ca 0.31 -0.22 -0.09 0.00 -1.26 0.00 0.00 59.98 58.72 1u84 h ARG 74 Cb -0.02 -0.13 -0.01 0.00 -1.65 0.00 0.00 29.97 28.16 1u84 h ARG 74 CO -0.10 0.87 -0.11 -0.07 0.56 0.00 0.00 179.97 181.11 1u84 h LEU 75 N 0.88 0.78 -0.86 3.04 3.38 -0.97 -2.02 115.31 119.54 1u84 h LEU 75 Ca 0.19 -0.37 -0.12 0.00 0.09 0.00 0.00 57.88 57.67 1u84 h LEU 75 Cb 0.32 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.84 1u84 h LEU 75 CO -0.00 0.97 -0.52 -0.07 0.09 0.00 0.00 178.44 178.91 1u84 h LEU 76 N 0.58 0.14 -0.56 1.67 3.38 -1.15 -1.21 115.31 118.17 1u84 h LEU 76 Ca 0.10 -0.07 0.02 0.00 0.09 0.00 0.00 57.88 58.02 1u84 h LEU 76 Cb 0.64 -0.04 -0.03 0.00 0.09 0.00 0.00 40.66 41.32 1u84 h LEU 76 CO 0.04 0.64 0.35 -0.33 0.09 0.00 0.00 178.44 179.23 1u84 h GLU 77 N 0.10 0.68 -0.20 1.13 5.08 -0.76 0.12 114.58 120.73 1u84 h GLU 77 Ca 0.00 -0.04 -0.03 0.00 -1.00 0.00 0.00 59.36 58.29 1u84 h GLU 77 Cb 0.96 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 30.04 1u84 h GLU 77 CO 0.07 0.45 0.03 1.25 -1.00 0.00 0.00 179.01 179.81 1u84 h LEU 78 N 0.70 0.33 -0.65 1.33 5.85 -1.10 0.14 115.31 121.90 1u84 h LEU 78 Ca 0.22 -0.27 0.09 0.00 0.84 0.00 0.00 57.88 58.76 1u84 h LEU 78 Cb -0.01 -0.09 -0.07 0.00 0.37 0.00 0.00 40.66 40.86 1u84 h LEU 78 CO -0.08 0.51 0.30 0.50 -0.34 0.00 0.00 178.44 179.33 1u84 h LYS 79 N 0.13 0.50 -0.37 1.25 3.64 -1.02 -1.99 116.57 118.72 1u84 h LYS 79 Ca 0.06 -0.03 -0.15 0.00 -1.27 0.00 0.00 60.65 59.26 1u84 h LYS 79 Cb 0.33 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 32.03 1u84 h LYS 79 CO 0.00 0.33 -0.36 1.96 -2.27 0.00 0.00 179.45 179.12 1u84 h GLN 80 N 0.52 0.90 0.00 1.90 4.20 -0.62 -1.90 115.11 120.11 1u84 h GLN 80 Ca 0.32 -0.47 -0.01 0.00 0.06 0.00 0.00 58.65 58.55 1u84 h GLN 80 Cb 0.35 0.02 -0.00 0.00 0.30 0.00 0.00 27.48 28.15 1u84 h GLN 80 CO -0.27 1.12 -0.04 0.00 -0.67 0.00 0.00 178.83 178.96 1u84 h ALA 81 N 0.76 1.67 -0.01 3.87 0.00 -0.59 -2.23 119.26 122.74 1u84 h ALA 81 Ca 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.93 1u84 h ALA 81 Cb 0.95 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.74 1u84 h ALA 81 CO 0.09 0.06 -0.54 0.00 0.00 0.00 0.00 179.25 178.85 1u84 n ALA 82 N -2.42 3.72 -1.00 0.00 0.00 -0.78 -5.09 120.51 114.94 1u84 n ALA 82 Ca -0.03 -0.55 0.00 0.00 0.00 0.00 0.00 53.44 52.86 1u84 n ALA 82 Cb 0.13 -0.89 0.00 0.00 0.00 0.00 0.00 19.45 18.68 1u84 n ALA 82 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95