#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f95 n ASP 3 N -0.37 3.59 -3.65 0.00 9.92 -1.26 -4.98 116.55 119.80 1f95 n ASP 3 Ca -0.18 1.16 0.01 0.00 -0.53 0.00 0.00 54.79 55.25 1f95 n ASP 3 Cb 0.60 -1.56 -0.06 0.00 -0.64 0.00 0.00 41.12 39.46 1f95 n ASP 3 CO 0.00 0.00 0.00 -0.60 0.13 0.00 0.00 177.20 176.73 1f95 s ARG 4 N -0.69 0.11 -0.26 -1.24 3.52 -1.26 -4.65 118.95 114.47 1f95 s ARG 4 Ca 0.63 0.18 -0.17 0.00 -0.13 0.00 0.00 55.73 56.25 1f95 s ARG 4 Cb -0.53 0.02 0.07 0.00 -1.56 0.00 0.00 34.95 32.96 1f95 s ARG 4 CO 0.51 -0.02 0.65 0.15 -0.81 0.00 0.00 175.30 175.78 1f95 s LYS 5 N 1.08 0.69 0.47 5.12 -0.14 -1.26 -4.77 119.74 120.94 1f95 s LYS 5 Ca -0.08 1.11 -0.22 0.00 -1.36 0.00 0.00 55.97 55.42 1f95 s LYS 5 Cb -0.02 0.17 -0.07 0.00 -1.68 0.00 0.00 37.83 36.22 1f95 s LYS 5 CO -0.11 -0.14 1.11 0.00 -0.76 0.00 0.00 175.35 175.46 1f95 s ALA 6 N 1.33 2.91 -0.46 5.17 0.00 -1.26 -1.20 121.76 128.25 1f95 s ALA 6 Ca -0.08 0.81 0.07 0.00 0.00 0.00 0.00 51.96 52.76 1f95 s ALA 6 Cb -0.05 -3.34 0.27 0.00 0.00 0.00 0.00 23.12 20.00 1f95 s ALA 6 CO -0.14 -0.55 0.91 0.28 0.00 0.00 0.00 175.76 176.26 1f95 n VAL 7 N -0.68 -0.08 -1.65 0.00 0.31 0.19 -4.94 118.33 111.47 1f95 n VAL 7 Ca 0.08 -1.93 -0.60 0.00 -0.01 0.00 0.00 64.34 61.88 1f95 n VAL 7 Cb 0.50 1.04 -0.08 0.00 -0.91 0.00 0.00 33.84 34.39 1f95 n VAL 7 CO 0.00 0.00 0.00 -0.38 -1.32 0.00 0.00 176.83 175.13 1f95 n ILE 8 N 1.17 0.08 0.03 2.52 5.41 -1.26 -2.14 119.36 125.17 1f95 n ILE 8 Ca 0.10 -0.02 -0.22 0.00 1.00 0.00 0.00 62.75 63.62 1f95 n ILE 8 Cb 0.64 -0.64 -0.14 0.00 -0.71 0.00 0.00 39.64 38.79 1f95 n ILE 8 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 176.55 177.05 1f95 h LYS 9 N 5.04 0.30 -1.26 0.38 1.63 -1.22 -3.46 116.57 117.99 1f95 h LYS 9 Ca -0.47 -0.52 0.16 0.00 -0.85 0.00 0.00 60.65 58.97 1f95 h LYS 9 Cb 1.36 0.19 -0.28 0.00 -0.60 0.00 0.00 32.23 32.90 1f95 h LYS 9 CO 0.86 1.25 0.76 1.21 -3.45 0.00 0.00 179.45 180.07 1f95 s ASN 10 N -7.13 -0.18 -0.20 4.20 2.47 -0.59 -5.03 114.94 108.47 1f95 s ASN 10 Ca -0.20 0.29 -0.18 0.00 0.42 0.00 0.00 52.86 53.20 1f95 s ASN 10 Cb 0.06 0.27 0.05 0.00 -1.45 0.00 0.00 41.25 40.19 1f95 s ASN 10 CO 0.79 -0.11 0.53 0.00 -3.72 0.00 0.00 177.10 174.60 1f95 s ALA 11 N -0.41 -1.33 -0.50 1.71 0.00 -1.26 0.83 121.76 120.80 1f95 s ALA 11 Ca 0.05 1.56 0.05 0.00 0.00 0.00 0.00 51.96 53.62 1f95 s ALA 11 Cb -0.03 -0.91 0.18 0.00 0.00 0.00 0.00 23.12 22.36 1f95 s ALA 11 CO -0.09 -0.26 0.43 -0.25 0.00 0.00 0.00 175.76 175.59 1f95 n ASP 12 N 3.01 0.74 -3.61 0.00 8.00 0.33 -4.95 116.55 120.08 1f95 n ASP 12 Ca -0.15 -2.69 -0.01 0.00 0.71 0.00 0.00 54.79 52.65 1f95 n ASP 12 Cb 0.56 -0.62 -0.01 0.00 -0.02 0.00 0.00 41.12 41.03 1f95 n ASP 12 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1f95 s MET 13 N -0.63 0.35 0.17 -1.24 0.23 -1.25 -1.80 119.30 115.13 1f95 s MET 13 Ca 0.32 -0.17 -0.32 0.00 -1.03 0.00 0.00 55.69 54.49 1f95 s MET 13 Cb 0.04 0.14 -0.16 0.00 -1.53 0.00 0.00 34.83 33.31 1f95 s MET 13 CO -0.17 -0.16 0.96 0.45 -2.03 0.00 0.00 175.02 174.07 1f95 n SER 14 N -0.30 0.46 -0.21 -1.18 2.88 -1.26 -4.61 113.62 109.39 1f95 n SER 14 Ca -0.04 1.15 0.02 0.00 -1.33 0.00 0.00 58.87 58.67 1f95 n SER 14 Cb 0.61 -1.11 0.13 0.00 -0.75 0.00 0.00 64.21 63.08 1f95 n SER 14 CO 0.00 0.00 0.00 1.05 -1.23 0.00 0.00 175.04 174.86 1f95 h GLU 15 N 2.47 0.24 -0.86 -1.46 9.09 -1.99 0.19 114.58 122.27 1f95 h GLU 15 Ca -0.40 -0.01 -0.03 0.00 0.05 0.00 0.00 59.36 58.97 1f95 h GLU 15 Cb 1.38 -0.05 -0.04 0.00 -1.65 0.00 0.00 28.75 28.39 1f95 h GLU 15 CO 0.64 0.16 0.43 0.93 0.05 0.00 0.00 179.01 181.23 1f95 h GLU 16 N 0.25 1.22 -0.13 1.06 5.08 -1.97 0.40 114.58 120.48 1f95 h GLU 16 Ca 0.35 -0.16 -0.02 0.00 -1.00 0.00 0.00 59.36 58.52 1f95 h GLU 16 Cb 0.54 -0.23 -0.00 0.00 0.50 0.00 0.00 28.75 29.56 1f95 h GLU 16 CO -0.45 0.91 0.01 1.98 -1.00 0.00 0.00 179.01 180.46 1f95 h MET 17 N 1.21 0.22 -0.43 2.33 4.05 -1.37 0.30 114.93 121.24 1f95 h MET 17 Ca 0.30 -0.07 -0.10 0.00 -0.28 0.00 0.00 59.70 59.55 1f95 h MET 17 Cb 0.08 -0.02 -0.02 0.00 -0.80 0.00 0.00 31.60 30.84 1f95 h MET 17 CO -0.04 0.45 -0.16 -0.56 0.23 0.00 0.00 176.91 176.83 1f95 h GLN 18 N -0.04 0.81 -0.37 0.39 3.07 -0.49 -1.94 115.11 116.54 1f95 h GLN 18 Ca 0.04 -0.29 -0.08 0.00 0.09 0.00 0.00 58.65 58.40 1f95 h GLN 18 Cb 0.34 -0.05 -0.02 0.00 0.08 0.00 0.00 27.48 27.83 1f95 h GLN 18 CO 0.01 0.91 -0.12 0.37 0.09 0.00 0.00 178.83 180.08 1f95 h GLN 19 N 0.72 0.64 -0.95 0.06 4.15 -0.10 -1.82 115.11 117.81 1f95 h GLN 19 Ca 0.11 -0.20 0.01 0.00 0.77 0.00 0.00 58.65 59.34 1f95 h GLN 19 Cb 0.66 -0.06 -0.05 0.00 0.21 0.00 0.00 27.48 28.24 1f95 h GLN 19 CO 0.05 0.75 0.63 0.22 -1.93 0.00 0.00 178.83 178.55 1f95 h ASP 20 N 0.59 1.09 -0.70 -0.69 3.58 0.16 -1.29 116.42 119.15 1f95 h ASP 20 Ca 0.10 -0.03 -0.04 0.00 0.42 0.00 0.00 57.03 57.49 1f95 h ASP 20 Cb 0.55 -0.27 -0.03 0.00 1.72 0.00 0.00 39.33 41.30 1f95 h ASP 20 CO 0.03 0.79 0.30 0.28 -2.88 0.00 0.00 179.24 177.76 1f95 h SER 21 N 1.29 0.96 -0.51 2.28 0.02 -0.61 0.64 113.55 117.62 1f95 h SER 21 Ca 0.35 -0.16 0.04 0.00 -0.84 0.00 0.00 61.79 61.18 1f95 h SER 21 Cb -0.14 -0.25 -0.04 0.00 0.14 0.00 0.00 62.40 62.11 1f95 h SER 21 CO -0.08 0.86 0.26 0.58 -1.14 0.00 0.00 176.83 177.31 1f95 h VAL 22 N 1.00 0.97 -0.02 2.27 2.07 -0.60 0.81 116.25 122.76 1f95 h VAL 22 Ca 0.24 -0.18 -0.21 0.00 0.82 0.00 0.00 66.70 67.37 1f95 h VAL 22 Cb 0.19 0.41 -0.00 0.00 -1.52 0.00 0.00 31.29 30.37 1f95 h VAL 22 CO -0.02 0.09 -0.88 -0.33 0.02 0.00 0.00 177.57 176.45 1f95 h GLU 23 N 0.51 0.37 -0.23 1.57 5.08 -1.10 -0.90 114.58 119.88 1f95 h GLU 23 Ca 0.22 -0.38 -0.05 0.00 -1.00 0.00 0.00 59.36 58.16 1f95 h GLU 23 Cb 0.12 0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.46 1f95 h GLU 23 CO -0.15 1.05 -0.06 0.00 -1.00 0.00 0.00 179.01 178.85 1f95 h ALA 25 N 1.59 -0.03 0.04 0.00 0.00 0.74 -1.14 119.26 120.47 1f95 h ALA 25 Ca 0.07 -0.58 0.02 0.00 0.00 0.00 0.00 54.91 54.43 1f95 h ALA 25 Cb 0.33 0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.14 1f95 h ALA 25 CO 0.01 0.20 -0.17 1.15 0.00 0.00 0.00 179.25 180.44 1f95 h THR 26 N -0.56 0.60 -0.53 0.00 2.02 -0.95 0.10 112.91 113.59 1f95 h THR 26 Ca -0.07 0.00 -0.07 0.00 0.77 0.00 0.00 66.41 67.04 1f95 h THR 26 Cb 1.29 0.60 -0.02 0.00 -1.74 0.00 0.00 68.15 68.27 1f95 h THR 26 CO 0.08 0.00 0.06 1.56 0.37 0.00 0.00 175.52 177.60 1f95 h GLN 27 N -0.30 0.85 -0.96 6.66 1.08 -0.90 -2.26 115.11 119.28 1f95 h GLN 27 Ca 0.04 -0.21 0.02 0.00 -1.45 0.00 0.00 58.65 57.05 1f95 h GLN 27 Cb 0.35 -0.11 -0.05 0.00 -0.05 0.00 0.00 27.48 27.62 1f95 h GLN 27 CO -0.13 0.81 0.63 0.00 -0.95 0.00 0.00 178.83 179.19 1f95 h ALA 28 N 1.26 1.34 -0.34 3.87 0.00 -0.40 -1.29 119.26 123.70 1f95 h ALA 28 Ca 0.17 -0.06 -0.15 0.00 0.00 0.00 0.00 54.91 54.87 1f95 h ALA 28 Cb 0.39 -0.37 -0.00 0.00 0.00 0.00 0.00 17.79 17.81 1f95 h ALA 28 CO 0.01 0.59 -0.37 -0.07 0.00 0.00 0.00 179.25 179.41 1f95 h LEU 29 N 1.26 0.92 -1.23 0.00 3.38 -0.49 0.19 115.31 119.35 1f95 h LEU 29 Ca 0.36 -0.48 0.02 0.00 0.09 0.00 0.00 57.88 57.88 1f95 h LEU 29 Cb -0.08 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 40.36 1f95 h LEU 29 CO -0.09 1.21 0.53 -0.08 0.09 0.00 0.00 178.44 180.09 1f95 h GLU 30 N 0.64 1.01 0.00 1.13 4.81 -0.84 -3.15 114.58 118.19 1f95 h GLU 30 Ca 0.05 -0.06 -0.10 0.00 -0.13 0.00 0.00 59.36 59.12 1f95 h GLU 30 Cb 0.96 -0.23 -0.01 0.00 0.63 0.00 0.00 28.75 30.10 1f95 h GLU 30 CO 0.09 0.67 -0.54 0.87 -0.73 0.00 0.00 179.01 179.37 1f95 h LYS 31 N 1.04 0.00 -5.72 1.92 1.57 -1.15 -3.46 116.57 110.77 1f95 h LYS 31 Ca 0.30 -0.00 -0.66 0.00 -1.87 0.00 0.00 60.65 58.42 1f95 h LYS 31 Cb -0.06 0.00 -0.17 0.00 0.08 0.00 0.00 32.23 32.09 1f95 h LYS 31 CO -0.08 1.00 -0.63 0.71 -0.57 0.00 0.00 179.45 179.89 1f95 s TYR 32 N -2.28 3.13 -0.38 -1.35 2.02 0.66 -5.01 117.35 114.14 1f95 s TYR 32 Ca -0.23 0.05 0.06 0.00 -0.37 0.00 0.00 57.07 56.57 1f95 s TYR 32 Cb 0.01 -1.87 0.54 0.00 -0.40 0.00 0.00 41.96 40.24 1f95 s TYR 32 CO 0.65 0.29 1.63 0.27 -1.57 0.00 0.00 175.55 176.83 1f95 n ASN 33 N 2.68 3.60 -3.67 2.29 0.23 -1.26 -4.08 115.26 115.05 1f95 n ASN 33 Ca -0.18 -3.75 -0.09 0.00 -0.53 0.00 0.00 54.58 50.04 1f95 n ASN 33 Cb 0.53 -0.71 -0.10 0.00 -2.08 0.00 0.00 39.78 37.43 1f95 n ASN 33 CO 0.00 0.00 0.00 -0.63 -0.93 0.00 0.00 177.26 175.70 1f95 s ILE 34 N -3.56 -0.25 0.37 1.53 -1.09 -1.26 -5.04 121.20 111.90 1f95 s ILE 34 Ca 0.51 0.10 0.21 0.00 -2.23 0.00 0.00 60.65 59.24 1f95 s ILE 34 Cb 0.44 -0.70 0.36 0.00 -1.58 0.00 0.00 42.46 40.97 1f95 s ILE 34 CO 0.03 0.04 1.59 -0.33 -1.23 0.00 0.00 174.94 175.04 1f95 h GLU 35 N 7.45 0.03 -0.18 2.79 3.07 -1.91 0.15 114.58 125.97 1f95 h GLU 35 Ca -0.29 -0.00 0.05 0.00 -0.50 0.00 0.00 59.36 58.62 1f95 h GLU 35 Cb 1.16 -0.01 -0.05 0.00 -0.84 0.00 0.00 28.75 29.02 1f95 h GLU 35 CO 0.22 0.02 -0.15 1.57 -1.40 0.00 0.00 179.01 179.27 1f95 h LYS 36 N 0.03 -0.15 0.02 2.33 2.10 -1.96 0.14 116.57 119.07 1f95 h LYS 36 Ca 0.84 0.01 -0.24 0.00 -2.00 0.00 0.00 60.65 59.26 1f95 h LYS 36 Cb 2.23 0.03 0.01 0.00 -0.90 0.00 0.00 32.23 33.60 1f95 h LYS 36 CO -0.74 -0.10 -1.01 -0.44 -2.00 0.00 0.00 179.45 175.16 1f95 h ASP 37 N -0.16 0.60 -0.07 7.07 3.32 -1.45 -2.43 116.42 123.30 1f95 h ASP 37 Ca 0.11 -0.50 0.03 0.00 0.02 0.00 0.00 57.03 56.70 1f95 h ASP 37 Cb 0.32 -0.19 -0.04 0.00 0.22 0.00 0.00 39.33 39.65 1f95 h ASP 37 CO -0.28 1.31 -0.16 0.40 -1.72 0.00 0.00 179.24 178.79 1f95 h ILE 38 N 0.24 0.60 0.17 0.35 2.04 -0.78 0.31 117.51 120.45 1f95 h ILE 38 Ca -0.10 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.75 1f95 h ILE 38 Cb 1.66 0.60 0.00 0.00 -0.74 0.00 0.00 36.82 38.34 1f95 h ILE 38 CO 0.18 0.00 -0.08 0.00 0.00 0.00 0.00 178.15 178.24 1f95 h ALA 39 N 0.77 -0.23 -0.72 1.87 0.00 -0.81 -2.43 119.26 117.70 1f95 h ALA 39 Ca 0.07 -0.16 0.13 0.00 0.00 0.00 0.00 54.91 54.95 1f95 h ALA 39 Cb 0.33 0.09 -0.05 0.00 0.00 0.00 0.00 17.79 18.16 1f95 h ALA 39 CO -0.20 -0.48 0.48 0.00 0.00 0.00 0.00 179.25 179.05 1f95 h ALA 40 N 0.22 2.07 0.16 0.00 0.00 -1.27 0.86 119.26 121.30 1f95 h ALA 40 Ca -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 1f95 h ALA 40 Cb 0.41 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.13 1f95 h ALA 40 CO 0.04 -0.26 -0.08 1.25 0.00 0.00 0.00 179.25 180.21 1f95 h HIS 41 N 0.43 -0.20 -0.58 0.00 6.17 -0.30 -2.51 115.15 118.17 1f95 h HIS 41 Ca 0.35 -0.00 0.03 0.00 0.71 0.00 0.00 60.37 61.45 1f95 h HIS 41 Cb 0.75 0.07 -0.04 0.00 2.52 0.00 0.00 27.41 30.71 1f95 h HIS 41 CO -0.00 0.19 0.34 0.82 0.71 0.00 0.00 177.93 179.99 1f95 h ILE 42 N -0.65 1.05 -0.20 6.26 2.04 -0.89 -2.50 117.51 122.61 1f95 h ILE 42 Ca -0.02 -0.23 0.04 0.00 1.00 0.00 0.00 64.86 65.65 1f95 h ILE 42 Cb 0.48 0.32 -0.04 0.00 -0.74 0.00 0.00 36.82 36.83 1f95 h ILE 42 CO 0.04 0.12 -0.06 0.50 0.00 0.00 0.00 178.15 178.75 1f95 h LYS 43 N 0.68 -0.02 -0.56 2.37 3.64 -0.86 -1.79 116.57 120.02 1f95 h LYS 43 Ca 0.24 0.00 0.04 0.00 -1.27 0.00 0.00 60.65 59.65 1f95 h LYS 43 Cb 0.04 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 31.82 1f95 h LYS 43 CO -0.11 -0.01 0.32 0.87 -2.27 0.00 0.00 179.45 178.25 1f95 h LYS 44 N -0.02 0.61 -0.52 1.90 1.57 -1.18 0.39 116.57 119.33 1f95 h LYS 44 Ca 0.10 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.85 1f95 h LYS 44 Cb 0.17 -0.14 -0.03 0.00 0.08 0.00 0.00 32.23 32.32 1f95 h LYS 44 CO -0.22 0.40 0.33 0.93 -0.57 0.00 0.00 179.45 180.32 1f95 h GLU 45 N 0.62 0.69 -0.16 3.15 4.39 -1.08 0.53 114.58 122.72 1f95 h GLU 45 Ca 0.24 -0.05 -0.20 0.00 0.34 0.00 0.00 59.36 59.69 1f95 h GLU 45 Cb 0.08 -0.15 0.00 0.00 -0.10 0.00 0.00 28.75 28.59 1f95 h GLU 45 CO -0.13 0.48 -0.70 0.74 -1.16 0.00 0.00 179.01 178.23 1f95 h PHE 46 N 0.70 0.91 -0.07 4.33 0.04 -1.01 0.19 116.94 122.03 1f95 h PHE 46 Ca 0.19 -0.38 -0.10 0.00 2.80 0.00 0.00 57.97 60.48 1f95 h PHE 46 Cb -0.05 -0.15 -0.01 0.00 2.20 0.00 0.00 35.95 37.94 1f95 h PHE 46 CO -0.03 1.18 -0.42 0.22 -0.60 0.00 0.00 178.31 178.66 1f95 h ASP 47 N 0.49 0.16 0.20 2.17 1.82 0.06 0.20 116.42 121.52 1f95 h ASP 47 Ca -0.03 -0.06 -0.35 0.00 -0.39 0.00 0.00 57.03 56.20 1f95 h ASP 47 Cb 1.31 -0.04 -0.02 0.00 0.68 0.00 0.00 39.33 41.26 1f95 h ASP 47 CO 0.14 0.56 -1.91 0.11 -1.61 0.00 0.00 179.24 176.53 1f95 h LYS 48 N 0.13 0.24 0.04 0.28 1.57 0.13 -0.86 116.57 118.09 1f95 h LYS 48 Ca 0.01 -0.40 -0.22 0.00 -1.87 0.00 0.00 60.65 58.17 1f95 h LYS 48 Cb 0.79 0.15 -0.02 0.00 0.08 0.00 0.00 32.23 33.23 1f95 h LYS 48 CO 0.06 1.11 -1.19 0.87 -0.57 0.00 0.00 179.45 179.73 1f95 h LYS 49 N 0.06 0.08 -0.16 3.15 6.56 -0.66 -3.37 116.57 122.24 1f95 h LYS 49 Ca -0.39 -0.13 0.00 0.00 -1.06 0.00 0.00 60.65 59.07 1f95 h LYS 49 Cb 2.04 0.05 0.00 0.00 -0.57 0.00 0.00 32.23 33.75 1f95 h LYS 49 CO 0.10 1.06 0.00 0.66 -2.06 0.00 0.00 179.45 179.21 1f95 n TYR 50 N -4.26 0.20 -0.13 -1.35 4.01 0.68 -5.03 117.16 111.27 1f95 n TYR 50 Ca -0.28 -0.10 0.00 0.00 -0.16 0.00 0.00 57.90 57.36 1f95 n TYR 50 Cb 0.74 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.77 1f95 n TYR 50 CO 0.00 0.00 0.00 0.09 -0.46 0.00 0.00 176.86 176.49 1f95 n ASN 51 N 0.37 -1.65 -4.65 7.72 5.03 -1.01 -4.93 115.26 116.14 1f95 n ASN 51 Ca 0.17 0.11 -0.31 0.00 0.87 0.00 0.00 54.58 55.42 1f95 n ASN 51 Cb 0.35 0.51 0.17 0.00 -1.02 0.00 0.00 39.78 39.79 1f95 n ASN 51 CO 0.00 0.00 0.00 -2.16 -1.83 0.00 0.00 177.26 173.27 1f95 s PRO 52 N -5.80 0.79 -0.06 3.52 0.04 -0.34 -4.49 135.00 128.66 1f95 s PRO 52 Ca 0.00 1.40 0.05 0.00 0.04 0.00 0.00 61.00 62.49 1f95 s PRO 52 Cb 0.00 -1.71 -0.01 0.00 0.04 0.00 0.00 34.50 32.82 1f95 s PRO 52 CO 0.00 -2.74 -0.23 0.99 0.04 0.00 0.00 177.00 175.06 1f95 s THR 53 N -2.64 1.91 -0.09 1.26 2.01 -1.26 -4.99 115.64 111.84 1f95 s THR 53 Ca 0.67 -0.97 0.01 0.00 0.31 0.00 0.00 61.69 61.70 1f95 s THR 53 Cb -0.23 -1.63 -0.02 0.00 0.01 0.00 0.00 72.50 70.63 1f95 s THR 53 CO 0.59 0.53 -0.11 0.26 -0.69 0.00 0.00 174.62 175.21 1f95 s TRP 54 N -0.00 2.84 -0.16 4.92 0.52 -1.26 -2.20 118.94 123.60 1f95 s TRP 54 Ca -0.07 -0.24 -0.06 0.00 0.02 0.00 0.00 56.10 55.76 1f95 s TRP 54 Cb -0.14 -1.74 -0.04 0.00 -1.15 0.00 0.00 33.47 30.40 1f95 s TRP 54 CO 0.04 0.11 0.03 -1.01 0.02 0.00 0.00 176.95 176.15 1f95 s HIS 55 N -0.37 3.20 0.04 -1.98 3.76 0.94 -4.85 115.29 116.03 1f95 s HIS 55 Ca 0.04 0.03 0.05 0.00 -0.15 0.00 0.00 55.06 55.04 1f95 s HIS 55 Cb -0.12 -1.99 -0.02 0.00 1.11 0.00 0.00 32.58 31.55 1f95 s HIS 55 CO 0.02 0.20 -0.15 0.00 -0.85 0.00 0.00 174.74 173.96 1f95 s ILE 57 N -0.85 0.13 -0.17 0.00 1.01 -0.19 -4.74 121.20 116.40 1f95 s ILE 57 Ca 0.02 -1.07 -0.13 0.00 0.00 0.00 0.00 60.65 59.48 1f95 s ILE 57 Cb -0.08 -0.66 0.05 0.00 0.01 0.00 0.00 42.46 41.78 1f95 s ILE 57 CO 0.01 -0.59 0.43 -0.69 0.00 0.00 0.00 174.94 174.10 1f95 s VAL 58 N -2.16 -0.01 -0.16 2.92 1.01 -1.26 0.03 120.40 120.77 1f95 s VAL 58 Ca -0.09 0.04 -0.31 0.00 0.00 0.00 0.00 61.98 61.61 1f95 s VAL 58 Cb -0.04 -0.61 0.14 0.00 0.00 0.00 0.00 36.38 35.86 1f95 s VAL 58 CO -0.03 0.02 1.11 -0.83 0.00 0.00 0.00 175.10 175.37 1f95 s GLY 59 N 0.73 -0.25 0.29 4.51 0.00 -0.54 -4.71 107.32 107.36 1f95 s GLY 59 Ca -0.04 1.85 0.06 0.00 0.00 0.00 0.00 44.72 46.59 1f95 s GLY 59 CO -0.05 0.76 1.71 3.21 0.00 0.00 0.00 173.10 178.72 1f95 h ARG 60 N 2.19 0.26 -1.66 2.90 3.08 -1.88 0.41 114.38 119.68 1f95 h ARG 60 Ca -0.14 -0.12 0.08 0.00 0.07 0.00 0.00 59.98 59.87 1f95 h ARG 60 Cb 1.18 -0.00 -0.25 0.00 0.08 0.00 0.00 29.97 30.97 1f95 h ARG 60 CO 0.27 0.62 0.31 1.21 -1.07 0.00 0.00 179.97 181.30 1f95 s ASN 61 N -6.87 -0.60 0.00 7.04 2.47 -1.26 -4.67 114.94 111.04 1f95 s ASN 61 Ca -0.05 0.99 0.00 0.00 0.42 0.00 0.00 52.86 54.23 1f95 s ASN 61 Cb 0.13 1.21 0.00 0.00 -1.45 0.00 0.00 41.25 41.14 1f95 s ASN 61 CO 0.77 -0.16 0.00 2.22 -3.72 0.00 0.00 177.10 176.21 1f95 n PHE 62 N 3.59 0.00 -4.14 0.43 1.16 -1.26 -5.14 117.46 112.10 1f95 n PHE 62 Ca -0.18 0.00 -0.29 0.00 -1.87 0.00 0.00 57.45 55.11 1f95 n PHE 62 Cb 0.58 0.00 -0.08 0.00 -1.61 0.00 0.00 39.48 38.37 1f95 n PHE 62 CO 0.00 0.00 0.00 0.20 -1.87 0.00 0.00 176.76 175.09 1f95 s GLY 63 N 0.00 1.87 -0.17 4.97 0.00 -1.26 -5.10 107.32 107.63 1f95 s GLY 63 Ca 0.00 -1.17 -0.29 0.00 0.00 0.00 0.00 44.72 43.26 1f95 s GLY 63 CO 0.00 -1.16 0.91 -1.35 0.00 0.00 0.00 173.10 171.50 1f95 s SER 64 N -2.48 -0.48 -0.14 1.64 1.04 -1.26 -5.15 113.70 106.87 1f95 s SER 64 Ca 0.26 0.65 -0.03 0.00 0.48 0.00 0.00 55.95 57.31 1f95 s SER 64 Cb -0.11 0.56 -0.03 0.00 0.10 0.00 0.00 66.02 66.54 1f95 s SER 64 CO 0.19 -0.36 -0.05 -0.47 0.98 0.00 0.00 173.24 173.52 1f95 s TYR 65 N -0.76 3.00 -0.03 5.02 6.14 -1.26 -5.11 117.35 124.35 1f95 s TYR 65 Ca -0.03 -0.30 -0.23 0.00 0.64 0.00 0.00 57.07 57.15 1f95 s TYR 65 Cb -0.02 -1.92 0.05 0.00 0.42 0.00 0.00 41.96 40.49 1f95 s TYR 65 CO 0.02 -0.01 0.51 0.14 0.64 0.00 0.00 175.55 176.84 1f95 s VAL 66 N 0.23 0.03 -0.06 3.14 -7.23 -1.26 -5.16 120.40 110.09 1f95 s VAL 66 Ca -0.03 -0.22 0.04 0.00 -1.81 0.00 0.00 61.98 59.95 1f95 s VAL 66 Cb -0.14 -0.82 -0.02 0.00 0.56 0.00 0.00 36.38 35.96 1f95 s VAL 66 CO 0.03 -0.12 -0.16 -0.89 -0.31 0.00 0.00 175.10 173.65 1f95 s THR 67 N -1.24 2.84 0.00 5.32 2.01 -1.26 -5.12 115.64 118.19 1f95 s THR 67 Ca -0.12 -0.79 0.00 0.00 0.31 0.00 0.00 61.69 61.09 1f95 s THR 67 Cb -0.02 -2.11 0.00 0.00 0.01 0.00 0.00 72.50 70.37 1f95 s THR 67 CO 0.07 0.58 0.00 0.00 -0.69 0.00 0.00 174.62 174.58 1f95 n HIS 68 N 2.63 0.00 0.00 4.92 1.44 -1.26 -4.56 115.22 118.39 1f95 n HIS 68 Ca -0.17 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.54 1f95 n HIS 68 Cb 0.52 0.00 0.00 0.00 0.12 0.00 0.00 29.99 30.63 1f95 n HIS 68 CO 0.00 0.00 0.00 0.39 -2.81 0.00 0.00 176.34 173.92 1f95 n GLU 69 N 0.00 0.00 -3.79 -1.40 1.02 0.30 -4.89 120.64 111.88 1f95 n GLU 69 Ca 0.00 0.00 -0.13 0.00 -0.02 0.00 0.00 57.16 57.01 1f95 n GLU 69 Cb 0.00 0.00 -0.12 0.00 -0.02 0.00 0.00 31.44 31.30 1f95 n GLU 69 CO 0.00 0.00 0.00 0.99 1.18 0.00 0.00 177.13 179.30 1f95 s THR 70 N 0.35 0.00 -1.85 2.62 2.01 -1.26 -4.83 115.64 112.67 1f95 s THR 70 Ca 0.00 -0.03 0.00 0.00 0.31 0.00 0.00 61.69 61.97 1f95 s THR 70 Cb 0.00 -0.35 0.00 0.00 0.01 0.00 0.00 72.50 72.16 1f95 s THR 70 CO 0.00 -0.02 0.00 0.29 -0.69 0.00 0.00 174.62 174.20 1f95 n LYS 71 N 2.86 -1.41 -3.15 4.92 5.02 -1.21 -4.86 118.16 120.34 1f95 n LYS 71 Ca -0.13 1.11 -0.20 0.00 -2.02 0.00 0.00 58.31 57.07 1f95 n LYS 71 Cb 0.58 -5.44 -0.04 0.00 -0.02 0.00 0.00 35.03 30.11 1f95 n LYS 71 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1f95 n HIS 72 N -2.40 -0.37 -3.70 2.13 8.25 -0.75 -4.06 115.22 114.33 1f95 n HIS 72 Ca -0.17 -3.53 -0.13 0.00 -0.26 0.00 0.00 57.72 53.62 1f95 n HIS 72 Cb 0.62 -0.20 -0.09 0.00 1.12 0.00 0.00 29.99 31.44 1f95 n HIS 72 CO 0.00 0.00 0.00 0.12 0.64 0.00 0.00 176.34 177.10 1f95 s PHE 73 N -1.61 -0.58 -0.19 4.41 5.36 -0.98 -1.46 117.98 122.93 1f95 s PHE 73 Ca 0.37 1.41 -0.28 0.00 -0.96 0.00 0.00 56.93 57.47 1f95 s PHE 73 Cb 0.26 0.21 0.09 0.00 -0.34 0.00 0.00 43.02 43.25 1f95 s PHE 73 CO -0.10 -0.28 0.83 -1.50 -1.46 0.00 0.00 175.22 172.71 1f95 s ILE 74 N 0.36 0.00 -0.13 3.12 2.07 0.12 0.12 121.20 126.87 1f95 s ILE 74 Ca -0.01 0.00 -0.06 0.00 -1.41 0.00 0.00 60.65 59.17 1f95 s ILE 74 Cb -0.04 -1.00 0.05 0.00 0.13 0.00 0.00 42.46 41.61 1f95 s ILE 74 CO -0.00 0.00 0.30 -0.47 -1.91 0.00 0.00 174.94 172.85 1f95 s TYR 75 N -0.36 -0.43 -0.11 3.50 5.04 0.24 -0.30 117.35 124.93 1f95 s TYR 75 Ca -0.03 0.97 -0.13 0.00 -2.44 0.00 0.00 57.07 55.45 1f95 s TYR 75 Cb -0.03 0.10 0.03 0.00 0.35 0.00 0.00 41.96 42.41 1f95 s TYR 75 CO 0.02 -0.29 0.35 -0.59 -1.34 0.00 0.00 175.55 173.69 1f95 s PHE 76 N 1.55 -0.35 -0.20 4.97 -0.71 -0.92 -0.65 117.98 121.68 1f95 s PHE 76 Ca -0.07 0.82 -0.20 0.00 -1.04 0.00 0.00 56.93 56.43 1f95 s PHE 76 Cb -0.10 0.13 -0.03 0.00 -1.21 0.00 0.00 43.02 41.81 1f95 s PHE 76 CO -0.10 -0.23 0.60 -0.47 -1.34 0.00 0.00 175.22 173.68 1f95 s TYR 77 N -0.11 3.36 -0.17 3.49 5.04 -0.91 -0.99 117.35 127.06 1f95 s TYR 77 Ca -0.03 0.87 0.01 0.00 -2.44 0.00 0.00 57.07 55.48 1f95 s TYR 77 Cb -0.03 -2.77 0.02 0.00 0.35 0.00 0.00 41.96 39.53 1f95 s TYR 77 CO 0.01 -0.17 -0.20 -1.17 -1.34 0.00 0.00 175.55 172.69 1f95 s LEU 78 N 1.89 2.09 0.00 6.97 2.96 0.29 0.52 118.68 133.40 1f95 s LEU 78 Ca 0.27 -0.63 0.00 0.00 -0.22 0.00 0.00 54.13 53.55 1f95 s LEU 78 Cb -0.16 -1.45 0.00 0.00 0.50 0.00 0.00 46.19 45.08 1f95 s LEU 78 CO 0.10 0.00 0.00 0.61 -1.32 0.00 0.00 176.35 175.74 1f95 n GLY 79 N 4.59 2.91 2.08 7.98 0.00 -0.34 -1.05 105.19 121.35 1f95 n GLY 79 Ca -0.21 -0.14 -0.20 0.00 0.00 0.00 0.00 46.02 45.48 1f95 n GLY 79 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1f95 n GLN 80 N 14.00 2.02 -3.52 1.61 6.02 -1.26 -4.83 117.38 131.42 1f95 n GLN 80 Ca 0.00 -1.87 -0.08 0.00 -0.01 0.00 0.00 57.00 55.04 1f95 n GLN 80 Cb 0.00 -1.80 -0.02 0.00 1.02 0.00 0.00 30.24 29.44 1f95 n GLN 80 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1f95 s VAL 81 N -2.41 0.00 0.09 5.09 0.11 -0.22 -4.46 120.40 118.61 1f95 s VAL 81 Ca 0.41 0.00 0.08 0.00 -2.93 0.00 0.00 61.98 59.54 1f95 s VAL 81 Cb 0.30 -1.00 -0.04 0.00 -1.53 0.00 0.00 36.38 34.11 1f95 s VAL 81 CO -0.06 0.00 -0.19 0.00 -3.33 0.00 0.00 175.10 171.52 1f95 s ALA 82 N -2.89 2.62 -0.22 1.54 0.00 0.14 0.10 121.76 123.06 1f95 s ALA 82 Ca 0.05 -1.30 -0.01 0.00 0.00 0.00 0.00 51.96 50.70 1f95 s ALA 82 Cb -0.01 -0.66 0.06 0.00 0.00 0.00 0.00 23.12 22.51 1f95 s ALA 82 CO -0.08 0.58 -0.01 0.42 0.00 0.00 0.00 175.76 176.67 1f95 s ILE 83 N -1.05 1.06 -0.09 0.00 1.09 -0.16 -1.46 121.20 120.58 1f95 s ILE 83 Ca 0.16 -0.92 -0.04 0.00 -1.10 0.00 0.00 60.65 58.75 1f95 s ILE 83 Cb -0.10 -1.45 -0.04 0.00 -1.06 0.00 0.00 42.46 39.81 1f95 s ILE 83 CO 0.08 -0.16 0.07 -0.22 -0.10 0.00 0.00 174.94 174.61 1f95 s LEU 84 N 1.61 3.96 -0.13 2.97 2.96 0.10 -2.15 118.68 128.01 1f95 s LEU 84 Ca -0.03 0.28 -0.11 0.00 -0.22 0.00 0.00 54.13 54.05 1f95 s LEU 84 Cb -0.18 -1.99 0.03 0.00 0.50 0.00 0.00 46.19 44.56 1f95 s LEU 84 CO -0.07 0.38 0.33 -0.22 -1.32 0.00 0.00 176.35 175.45 1f95 s LEU 85 N -1.06 0.67 -0.29 -0.68 2.96 0.59 -1.02 118.68 119.85 1f95 s LEU 85 Ca 0.15 0.67 -0.26 0.00 -0.22 0.00 0.00 54.13 54.48 1f95 s LEU 85 Cb -0.12 1.12 0.19 0.00 0.50 0.00 0.00 46.19 47.89 1f95 s LEU 85 CO 0.05 -0.12 1.42 0.72 -1.32 0.00 0.00 176.35 177.10 1f95 s PHE 86 N 0.31 -0.06 0.07 5.38 -0.12 -0.75 0.14 117.98 122.95 1f95 s PHE 86 Ca -0.01 0.13 -0.29 0.00 -0.05 0.00 0.00 56.93 56.71 1f95 s PHE 86 Cb -0.03 0.48 -0.05 0.00 -0.63 0.00 0.00 43.02 42.79 1f95 s PHE 86 CO -0.01 -0.03 0.92 0.15 -0.05 0.00 0.00 175.22 176.20 1f95 s LYS 87 N -0.17 4.63 -0.34 1.99 1.02 -0.54 -0.04 119.74 126.28 1f95 s LYS 87 Ca 0.08 1.36 0.14 0.00 0.02 0.00 0.00 55.97 57.57 1f95 s LYS 87 Cb -0.04 -3.39 0.43 0.00 -0.52 0.00 0.00 37.83 34.30 1f95 s LYS 87 CO -0.14 0.17 1.32 0.45 -0.92 0.00 0.00 175.35 176.22 1f95 n SER 88 N 3.04 -0.61 0.00 2.83 2.88 -0.93 0.11 113.62 120.94 1f95 n SER 88 Ca 0.02 -2.34 0.00 0.00 -1.33 0.00 0.00 58.87 55.22 1f95 n SER 88 Cb 0.50 0.40 0.00 0.00 -0.75 0.00 0.00 64.21 64.35 1f95 n SER 88 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42