#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f96 n ASP 3 N 3.99 -0.47 -3.39 0.00 2.03 -1.26 -5.14 116.55 112.32 1f96 n ASP 3 Ca -0.21 -1.25 0.03 0.00 0.52 0.00 0.00 54.79 53.88 1f96 n ASP 3 Cb 0.56 0.44 -0.05 0.00 -0.72 0.00 0.00 41.12 41.35 1f96 n ASP 3 CO 0.00 0.00 0.00 -0.60 -1.92 0.00 0.00 177.20 174.68 1f96 s ARG 4 N 0.01 0.06 -0.08 -0.67 3.52 -1.26 -4.94 118.95 115.59 1f96 s ARG 4 Ca 0.01 0.13 -0.03 0.00 -0.13 0.00 0.00 55.73 55.71 1f96 s ARG 4 Cb 0.02 0.05 -0.01 0.00 -1.56 0.00 0.00 34.95 33.45 1f96 s ARG 4 CO -0.00 -0.02 0.11 -0.22 -0.81 0.00 0.00 175.30 174.36 1f96 h LYS 5 N 6.29 -0.09 -5.86 5.12 1.63 -1.95 -3.49 116.57 118.22 1f96 h LYS 5 Ca -0.19 0.01 -0.36 0.00 -0.85 0.00 0.00 60.65 59.25 1f96 h LYS 5 Cb 1.14 0.02 0.12 0.00 -0.60 0.00 0.00 32.23 32.91 1f96 h LYS 5 CO 0.14 -0.06 -0.83 0.00 -3.45 0.00 0.00 179.45 175.25 1f96 n ALA 6 N -2.67 -2.17 -2.25 5.00 0.00 -1.00 -4.96 120.51 112.47 1f96 n ALA 6 Ca -0.01 -0.09 -0.39 0.00 0.00 0.00 0.00 53.44 52.95 1f96 n ALA 6 Cb 0.04 -3.05 -0.06 0.00 0.00 0.00 0.00 19.45 16.38 1f96 n ALA 6 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 1f96 s VAL 7 N -3.51 4.63 0.16 0.00 -7.23 0.66 -4.86 120.40 110.26 1f96 s VAL 7 Ca 0.14 1.55 -0.29 0.00 -1.81 0.00 0.00 61.98 61.57 1f96 s VAL 7 Cb -0.03 -4.07 -0.07 0.00 0.56 0.00 0.00 36.38 32.77 1f96 s VAL 7 CO 0.78 0.45 0.93 -0.63 -0.31 0.00 0.00 175.10 176.32 1f96 s ILE 8 N -0.59 4.34 -0.05 -0.62 1.09 -1.26 -0.07 121.20 124.05 1f96 s ILE 8 Ca 0.35 2.03 0.03 0.00 -1.10 0.00 0.00 60.65 61.96 1f96 s ILE 8 Cb -0.21 -4.30 -0.05 0.00 -1.06 0.00 0.00 42.46 36.84 1f96 s ILE 8 CO 0.23 0.40 -0.00 1.17 -0.10 0.00 0.00 174.94 176.64 1f96 n LYS 9 N 2.23 2.51 -2.73 2.79 3.00 0.66 -4.88 118.16 121.73 1f96 n LYS 9 Ca -0.00 0.01 -0.08 0.00 -0.00 0.00 0.00 58.31 58.23 1f96 n LYS 9 Cb 0.48 -1.11 0.09 0.00 0.00 0.00 0.00 35.03 34.49 1f96 n LYS 9 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.40 177.49 1f96 n ASN 10 N -2.29 -1.29 -4.65 3.14 3.02 -0.94 -4.98 115.26 107.28 1f96 n ASN 10 Ca -0.08 -2.81 -0.39 0.00 -0.03 0.00 0.00 54.58 51.27 1f96 n ASN 10 Cb 0.63 0.86 0.04 0.00 -0.61 0.00 0.00 39.78 40.70 1f96 n ASN 10 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1f96 n ALA 11 N -0.25 0.62 -2.71 5.41 0.00 -1.26 -3.61 120.51 118.71 1f96 n ALA 11 Ca 0.03 0.12 -0.06 0.00 0.00 0.00 0.00 53.44 53.53 1f96 n ALA 11 Cb 0.80 -2.17 0.06 0.00 0.00 0.00 0.00 19.45 18.13 1f96 n ALA 11 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1f96 n ASP 12 N -0.37 -2.23 -0.61 0.00 -0.08 0.41 -4.89 116.55 108.78 1f96 n ASP 12 Ca 0.11 -2.55 0.00 0.00 -1.51 0.00 0.00 54.79 50.84 1f96 n ASP 12 Cb 0.44 1.32 0.00 0.00 2.34 0.00 0.00 41.12 45.22 1f96 n ASP 12 CO 0.00 0.00 0.00 0.23 0.12 0.00 0.00 177.20 177.55 1f96 n MET 13 N 1.74 0.00 -0.80 -0.67 2.81 -1.25 -1.28 117.12 117.67 1f96 n MET 13 Ca 0.07 0.00 -0.14 0.00 -1.81 0.00 0.00 57.70 55.82 1f96 n MET 13 Cb 0.66 0.00 0.04 0.00 -0.71 0.00 0.00 33.22 33.21 1f96 n MET 13 CO 0.00 0.00 0.00 -1.13 1.51 0.00 0.00 175.97 176.35 1f96 n SER 14 N -0.79 5.89 0.00 7.83 3.41 -1.26 -4.89 113.62 123.81 1f96 n SER 14 Ca 0.00 -2.94 0.00 0.00 -0.26 0.00 0.00 58.87 55.67 1f96 n SER 14 Cb 0.00 -1.00 0.00 0.00 -0.26 0.00 0.00 64.21 62.95 1f96 n SER 14 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1f96 n GLU 15 N 0.39 0.00 -0.31 4.33 1.02 -1.26 -4.19 120.64 120.62 1f96 n GLU 15 Ca 0.26 0.00 0.01 0.00 -0.02 0.00 0.00 57.16 57.41 1f96 n GLU 15 Cb 0.63 0.00 0.19 0.00 -0.02 0.00 0.00 31.44 32.24 1f96 n GLU 15 CO 0.00 0.00 0.00 1.05 1.18 0.00 0.00 177.13 179.36 1f96 h GLU 16 N 0.00 1.11 0.15 3.49 4.11 -1.99 -1.88 114.58 119.57 1f96 h GLU 16 Ca 0.00 -0.07 -0.01 0.00 0.07 0.00 0.00 59.36 59.36 1f96 h GLU 16 Cb 0.00 -0.25 0.00 0.00 0.50 0.00 0.00 28.75 29.00 1f96 h GLU 16 CO 0.00 0.74 -0.07 0.52 0.07 0.00 0.00 179.01 180.27 1f96 h MET 17 N 1.15 -0.19 -0.95 1.06 2.86 -1.94 0.60 114.93 117.52 1f96 h MET 17 Ca 0.35 0.01 0.00 0.00 -2.06 0.00 0.00 59.70 58.01 1f96 h MET 17 Cb -0.01 0.04 -0.05 0.00 0.06 0.00 0.00 31.60 31.65 1f96 h MET 17 CO -0.10 -0.12 0.59 -0.56 1.06 0.00 0.00 176.91 177.78 1f96 h GLN 18 N -0.21 1.28 -0.58 1.72 3.07 -1.85 0.12 115.11 118.67 1f96 h GLN 18 Ca -0.02 -0.10 -0.05 0.00 0.09 0.00 0.00 58.65 58.57 1f96 h GLN 18 Cb 0.16 -0.27 -0.02 0.00 0.08 0.00 0.00 27.48 27.42 1f96 h GLN 18 CO 0.03 0.88 0.16 1.96 0.09 0.00 0.00 178.83 181.95 1f96 h GLN 19 N 1.30 0.92 -0.36 0.06 1.08 -1.07 0.02 115.11 117.06 1f96 h GLN 19 Ca 0.34 -0.21 -0.10 0.00 -1.45 0.00 0.00 58.65 57.24 1f96 h GLN 19 Cb -0.09 -0.13 -0.02 0.00 -0.05 0.00 0.00 27.48 27.20 1f96 h GLN 19 CO -0.07 0.84 -0.18 0.22 -0.95 0.00 0.00 178.83 178.69 1f96 h ASP 20 N 0.83 0.67 -0.31 1.46 1.82 -0.26 0.31 116.42 120.93 1f96 h ASP 20 Ca 0.18 -0.21 -0.08 0.00 -0.39 0.00 0.00 57.03 56.53 1f96 h ASP 20 Cb 0.32 -0.18 -0.01 0.00 0.68 0.00 0.00 39.33 40.14 1f96 h ASP 20 CO -0.00 0.85 -0.10 0.28 -1.61 0.00 0.00 179.24 178.66 1f96 h SER 21 N 0.60 0.63 -0.24 2.28 0.02 -0.42 0.67 113.55 117.09 1f96 h SER 21 Ca 0.09 -0.38 -0.02 0.00 -0.84 0.00 0.00 61.79 60.64 1f96 h SER 21 Cb 0.64 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 63.00 1f96 h SER 21 CO 0.05 0.86 0.05 0.58 -1.14 0.00 0.00 176.83 177.23 1f96 h VAL 22 N 0.39 1.21 -0.44 2.27 2.07 -0.82 0.50 116.25 121.43 1f96 h VAL 22 Ca 0.08 -0.70 -0.09 0.00 0.82 0.00 0.00 66.70 66.81 1f96 h VAL 22 Cb 0.60 1.23 -0.01 0.00 -1.52 0.00 0.00 31.29 31.59 1f96 h VAL 22 CO 0.04 0.22 -0.07 -0.08 0.02 0.00 0.00 177.57 177.70 1f96 h GLU 23 N 0.20 0.82 -0.51 1.57 4.81 -0.90 -0.93 114.58 119.63 1f96 h GLU 23 Ca 0.07 -0.29 -0.08 0.00 -0.13 0.00 0.00 59.36 58.93 1f96 h GLU 23 Cb 0.29 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 29.59 1f96 h GLU 23 CO 0.00 0.91 -0.02 0.00 -0.73 0.00 0.00 179.01 179.18 1f96 h ALA 25 N 1.16 0.92 -0.63 0.00 0.00 0.18 -2.36 119.26 118.53 1f96 h ALA 25 Ca 0.15 -0.34 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1f96 h ALA 25 Cb 0.51 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 18.10 1f96 h ALA 25 CO 0.03 0.62 0.40 1.15 0.00 0.00 0.00 179.25 181.45 1f96 h THR 26 N 0.72 1.17 -0.44 0.00 2.02 -0.76 -2.18 112.91 113.44 1f96 h THR 26 Ca 0.11 -0.34 0.02 0.00 0.77 0.00 0.00 66.41 66.97 1f96 h THR 26 Cb 0.66 0.28 -0.03 0.00 -1.74 0.00 0.00 68.15 67.32 1f96 h THR 26 CO 0.05 0.17 0.26 -0.61 0.37 0.00 0.00 175.52 175.76 1f96 h GLN 27 N 0.85 0.51 -0.71 6.66 4.15 -1.07 -2.16 115.11 123.33 1f96 h GLN 27 Ca 0.23 -0.03 0.10 0.00 0.77 0.00 0.00 58.65 59.72 1f96 h GLN 27 Cb -0.07 -0.11 -0.07 0.00 0.21 0.00 0.00 27.48 27.43 1f96 h GLN 27 CO -0.05 0.33 0.34 0.00 -1.93 0.00 0.00 178.83 177.53 1f96 h ALA 28 N 1.20 0.99 -0.16 3.38 0.00 -0.91 0.38 119.26 124.14 1f96 h ALA 28 Ca 0.18 0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.15 1f96 h ALA 28 Cb 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1f96 h ALA 28 CO -0.08 -0.08 0.10 -0.07 0.00 0.00 0.00 179.25 179.12 1f96 h LEU 29 N 0.57 0.18 -1.01 0.00 3.38 -0.83 0.40 115.31 118.01 1f96 h LEU 29 Ca 0.36 -0.03 -0.09 0.00 0.09 0.00 0.00 57.88 58.21 1f96 h LEU 29 Cb 0.41 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.10 1f96 h LEU 29 CO -0.29 0.16 -0.28 -0.33 0.09 0.00 0.00 178.44 177.79 1f96 h GLU 30 N 0.19 0.37 0.02 1.13 5.08 -0.77 0.84 114.58 121.43 1f96 h GLU 30 Ca 0.06 -0.14 -0.20 0.00 -1.00 0.00 0.00 59.36 58.08 1f96 h GLU 30 Cb 0.01 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.22 1f96 h GLU 30 CO -0.01 0.62 -0.93 0.87 -1.00 0.00 0.00 179.01 178.56 1f96 h LYS 31 N 0.32 0.11 0.00 2.33 1.57 0.09 -3.43 116.57 117.56 1f96 h LYS 31 Ca 0.05 -0.15 0.00 0.00 -1.87 0.00 0.00 60.65 58.68 1f96 h LYS 31 Cb 0.67 0.05 0.00 0.00 0.08 0.00 0.00 32.23 33.02 1f96 h LYS 31 CO 0.05 0.96 -0.06 0.66 -0.57 0.00 0.00 179.45 180.49 1f96 n TYR 32 N -3.56 0.00 -2.32 -1.35 4.02 0.14 -5.07 117.16 109.02 1f96 n TYR 32 Ca -0.03 0.00 -0.01 0.00 -0.01 0.00 0.00 57.90 57.85 1f96 n TYR 32 Cb 0.85 0.46 0.01 0.00 -0.02 0.00 0.00 39.34 40.64 1f96 n TYR 32 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 176.86 174.14 1f96 n ASN 33 N -2.51 -2.15 -3.87 7.72 5.15 0.29 -4.96 115.26 114.93 1f96 n ASN 33 Ca 0.00 -0.04 -0.19 0.00 -0.60 0.00 0.00 54.58 53.75 1f96 n ASN 33 Cb 0.03 -0.83 -0.16 0.00 -0.53 0.00 0.00 39.78 38.29 1f96 n ASN 33 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 1f96 s ILE 34 N -3.02 0.41 0.22 -1.44 1.09 -1.26 -5.01 121.20 112.18 1f96 s ILE 34 Ca 0.02 -0.05 -0.09 0.00 -1.10 0.00 0.00 60.65 59.42 1f96 s ILE 34 Cb -0.01 -0.45 0.18 0.00 -1.06 0.00 0.00 42.46 41.11 1f96 s ILE 34 CO 0.05 0.19 1.70 1.05 -0.10 0.00 0.00 174.94 177.83 1f96 h GLU 35 N 7.16 0.24 0.28 2.79 4.11 -1.98 0.35 114.58 127.53 1f96 h GLU 35 Ca -0.40 -0.01 -0.01 0.00 0.07 0.00 0.00 59.36 59.00 1f96 h GLU 35 Cb 1.15 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.35 1f96 h GLU 35 CO 0.48 0.16 -0.14 -0.22 0.07 0.00 0.00 179.01 179.36 1f96 h LYS 36 N 0.25 -0.36 -0.86 1.06 3.64 -1.97 -3.14 116.57 115.19 1f96 h LYS 36 Ca 0.33 0.02 0.11 0.00 -1.27 0.00 0.00 60.65 59.84 1f96 h LYS 36 Cb 0.51 0.08 -0.08 0.00 -0.41 0.00 0.00 32.23 32.33 1f96 h LYS 36 CO -0.43 -0.06 0.49 -0.44 -2.27 0.00 0.00 179.45 176.74 1f96 h ASP 37 N -0.67 0.69 -0.84 4.20 3.32 -1.90 -1.09 116.42 120.13 1f96 h ASP 37 Ca -0.04 0.06 0.14 0.00 0.02 0.00 0.00 57.03 57.21 1f96 h ASP 37 Cb 0.47 -0.08 -0.09 0.00 0.22 0.00 0.00 39.33 39.85 1f96 h ASP 37 CO 0.06 0.37 0.43 0.40 -1.72 0.00 0.00 179.24 178.79 1f96 h ILE 38 N 0.80 0.74 -0.88 0.35 2.04 -0.93 0.48 117.51 120.11 1f96 h ILE 38 Ca 0.42 -0.21 0.00 0.00 1.00 0.00 0.00 64.86 66.07 1f96 h ILE 38 Cb 0.43 0.06 -0.04 0.00 -0.74 0.00 0.00 36.82 36.53 1f96 h ILE 38 CO -0.27 0.11 0.56 0.00 0.00 0.00 0.00 178.15 178.55 1f96 h ALA 39 N 1.55 1.33 -0.13 1.87 0.00 -1.15 -1.84 119.26 120.88 1f96 h ALA 39 Ca 0.45 -0.08 -0.04 0.00 0.00 0.00 0.00 54.91 55.24 1f96 h ALA 39 Cb 0.62 -0.36 -0.00 0.00 0.00 0.00 0.00 17.79 18.05 1f96 h ALA 39 CO -0.35 0.60 -0.09 0.00 0.00 0.00 0.00 179.25 179.41 1f96 h ALA 40 N 1.41 0.18 0.15 0.00 0.00 -0.77 -2.18 119.26 118.06 1f96 h ALA 40 Ca 0.32 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1f96 h ALA 40 Cb -0.10 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.65 1f96 h ALA 40 CO -0.06 0.01 -0.07 0.45 0.00 0.00 0.00 179.25 179.57 1f96 h HIS 41 N -0.08 -0.19 -0.62 0.00 3.86 -1.08 -2.45 115.15 114.59 1f96 h HIS 41 Ca 0.02 -0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.23 1f96 h HIS 41 Cb 0.59 0.06 -0.03 0.00 1.06 0.00 0.00 27.41 29.09 1f96 h HIS 41 CO 0.08 -0.08 0.37 0.82 0.86 0.00 0.00 177.93 179.98 1f96 h ILE 42 N -0.25 1.18 0.04 2.45 2.04 -1.42 -2.43 117.51 119.12 1f96 h ILE 42 Ca -0.02 -0.41 0.01 0.00 1.00 0.00 0.00 64.86 65.45 1f96 h ILE 42 Cb 0.20 0.33 -0.02 0.00 -0.74 0.00 0.00 36.82 36.59 1f96 h ILE 42 CO 0.03 0.19 -0.10 0.50 0.00 0.00 0.00 178.15 178.77 1f96 h LYS 43 N 0.84 -0.19 -0.25 2.37 3.64 -1.30 -2.14 116.57 119.53 1f96 h LYS 43 Ca 0.22 0.01 0.01 0.00 -1.27 0.00 0.00 60.65 59.62 1f96 h LYS 43 Cb -0.02 0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 31.83 1f96 h LYS 43 CO -0.04 -0.13 0.15 0.87 -2.27 0.00 0.00 179.45 178.04 1f96 h LYS 44 N -0.20 0.31 -0.36 1.90 1.57 -1.35 0.20 116.57 118.65 1f96 h LYS 44 Ca 0.03 -0.02 0.05 0.00 -1.87 0.00 0.00 60.65 58.83 1f96 h LYS 44 Cb 0.23 -0.07 -0.04 0.00 0.08 0.00 0.00 32.23 32.42 1f96 h LYS 44 CO -0.08 0.20 0.10 0.93 -0.57 0.00 0.00 179.45 180.04 1f96 h GLU 45 N 0.32 0.23 -0.28 3.15 4.39 -1.32 -1.05 114.58 120.03 1f96 h GLU 45 Ca 0.10 -0.01 -0.18 0.00 0.34 0.00 0.00 59.36 59.60 1f96 h GLU 45 Cb -0.02 -0.05 0.00 0.00 -0.10 0.00 0.00 28.75 28.58 1f96 h GLU 45 CO -0.04 0.15 -0.55 0.74 -1.16 0.00 0.00 179.01 178.16 1f96 h PHE 46 N 0.24 1.08 -0.69 4.33 -1.00 -1.22 -0.97 116.94 118.71 1f96 h PHE 46 Ca 0.17 -0.39 0.06 0.00 2.81 0.00 0.00 57.97 60.61 1f96 h PHE 46 Cb 0.17 -0.20 -0.04 0.00 3.61 0.00 0.00 35.95 39.48 1f96 h PHE 46 CO -0.16 1.22 0.46 -0.44 -1.61 0.00 0.00 178.31 177.77 1f96 h ASP 47 N 0.63 0.64 0.28 2.17 3.32 -0.28 0.89 116.42 124.08 1f96 h ASP 47 Ca 0.01 0.00 -0.34 0.00 0.02 0.00 0.00 57.03 56.72 1f96 h ASP 47 Cb 1.16 -0.14 0.03 0.00 0.22 0.00 0.00 39.33 40.60 1f96 h ASP 47 CO 0.12 0.42 -1.51 0.50 -1.72 0.00 0.00 179.24 177.06 1f96 h LYS 48 N 0.74 0.51 0.00 3.56 1.63 -1.12 -2.33 116.57 119.56 1f96 h LYS 48 Ca 0.29 -0.87 0.00 0.00 -0.85 0.00 0.00 60.65 59.22 1f96 h LYS 48 Cb 0.22 0.32 0.00 0.00 -0.60 0.00 0.00 32.23 32.17 1f96 h LYS 48 CO -0.09 1.41 -0.06 0.87 -3.45 0.00 0.00 179.45 178.13 1f96 h LYS 49 N 0.14 0.00 0.00 1.90 1.57 -0.66 -3.39 116.57 116.13 1f96 h LYS 49 Ca -0.26 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.49 1f96 h LYS 49 Cb 2.15 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 34.46 1f96 h LYS 49 CO 0.26 0.00 -0.70 1.88 -0.57 0.00 0.00 179.45 180.32 1f96 h TYR 50 N -0.88 0.00 0.00 -1.35 -1.99 0.48 -3.51 116.97 109.73 1f96 h TYR 50 Ca 0.00 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.73 1f96 h TYR 50 Cb 0.06 0.00 0.00 0.00 2.00 0.00 0.00 36.73 38.79 1f96 h TYR 50 CO -0.02 0.12 0.00 -1.71 -0.00 0.00 0.00 178.16 176.55 1f96 n ASN 51 N -2.89 -0.29 -4.34 3.88 2.85 0.02 -4.98 115.26 109.51 1f96 n ASN 51 Ca 0.00 0.00 -0.31 0.00 -0.11 0.00 0.00 54.58 54.16 1f96 n ASN 51 Cb 0.60 0.24 0.21 0.00 1.24 0.00 0.00 39.78 42.07 1f96 n ASN 51 CO 0.00 0.00 0.00 -0.81 -2.11 0.00 0.00 177.26 174.34 1f96 n PRO 52 N 1.47 -1.99 -4.00 1.20 -0.04 -1.10 -4.58 135.00 125.95 1f96 n PRO 52 Ca 0.00 -0.56 -0.34 0.00 -0.04 0.00 0.00 63.50 62.56 1f96 n PRO 52 Cb 0.00 -1.86 -0.15 0.00 -0.04 0.00 0.00 33.50 31.45 1f96 n PRO 52 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1f96 s THR 53 N -2.29 2.72 -0.13 0.52 -1.32 -1.26 -4.74 115.64 109.13 1f96 s THR 53 Ca 0.61 -0.97 -0.17 0.00 -1.21 0.00 0.00 61.69 59.95 1f96 s THR 53 Cb -0.17 -2.32 -0.04 0.00 -1.51 0.00 0.00 72.50 68.45 1f96 s THR 53 CO 0.66 0.29 0.42 0.26 -2.21 0.00 0.00 174.62 174.04 1f96 s TRP 54 N 1.32 3.49 -0.13 9.09 0.52 -1.26 0.01 118.94 132.00 1f96 s TRP 54 Ca 0.01 0.80 -0.10 0.00 0.02 0.00 0.00 56.10 56.83 1f96 s TRP 54 Cb -0.16 -2.49 -0.05 0.00 -1.15 0.00 0.00 33.47 29.63 1f96 s TRP 54 CO -0.06 0.19 0.21 -1.01 0.02 0.00 0.00 176.95 176.29 1f96 s HIS 55 N 0.59 3.55 0.08 -1.98 3.76 0.93 -4.85 115.29 117.38 1f96 s HIS 55 Ca 0.23 0.58 0.08 0.00 -0.15 0.00 0.00 55.06 55.80 1f96 s HIS 55 Cb -0.14 -2.12 -0.03 0.00 1.11 0.00 0.00 32.58 31.39 1f96 s HIS 55 CO 0.08 0.53 -0.22 0.00 -0.85 0.00 0.00 174.74 174.28 1f96 s ILE 57 N -1.00 0.02 -0.23 0.00 1.01 -0.72 -4.95 121.20 115.33 1f96 s ILE 57 Ca 0.08 -0.14 -0.17 0.00 0.00 0.00 0.00 60.65 60.42 1f96 s ILE 57 Cb -0.10 -0.61 0.07 0.00 0.01 0.00 0.00 42.46 41.83 1f96 s ILE 57 CO 0.03 -0.08 0.60 -0.69 0.00 0.00 0.00 174.94 174.80 1f96 s VAL 58 N -0.32 -0.00 0.00 2.92 1.01 -1.26 -1.39 120.40 121.35 1f96 s VAL 58 Ca -0.05 0.02 0.00 0.00 0.00 0.00 0.00 61.98 61.95 1f96 s VAL 58 Cb -0.03 -0.85 0.00 0.00 0.00 0.00 0.00 36.38 35.50 1f96 s VAL 58 CO 0.02 0.01 0.00 0.61 0.00 0.00 0.00 175.10 175.74 1f96 n GLY 59 N 3.49 1.23 1.71 4.51 0.00 -0.86 -4.61 105.19 110.66 1f96 n GLY 59 Ca -0.17 0.12 -0.01 0.00 0.00 0.00 0.00 46.02 45.96 1f96 n GLY 59 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1f96 n ARG 60 N 0.00 0.07 0.00 1.61 1.85 -1.26 -1.09 116.66 117.83 1f96 n ARG 60 Ca 0.00 -0.13 0.00 0.00 -1.00 0.00 0.00 57.85 56.72 1f96 n ARG 60 Cb 0.00 0.02 0.00 0.00 -1.05 0.00 0.00 32.46 31.43 1f96 n ARG 60 CO 0.00 0.00 0.00 0.09 -0.01 0.00 0.00 177.63 177.71 1f96 n ASN 61 N -0.14 0.00 -3.64 2.89 3.02 -1.26 -5.01 115.26 111.12 1f96 n ASN 61 Ca -0.05 0.00 -0.05 0.00 -0.03 0.00 0.00 54.58 54.45 1f96 n ASN 61 Cb 0.53 0.00 -0.07 0.00 -0.61 0.00 0.00 39.78 39.64 1f96 n ASN 61 CO 0.00 0.00 0.00 0.72 -2.62 0.00 0.00 177.26 175.36 1f96 s PHE 62 N 0.00 -0.30 -0.12 3.10 -0.12 -1.26 -5.16 117.98 114.12 1f96 s PHE 62 Ca 0.00 0.69 -0.07 0.00 -0.05 0.00 0.00 56.93 57.50 1f96 s PHE 62 Cb 0.00 0.36 -0.04 0.00 -0.63 0.00 0.00 43.02 42.71 1f96 s PHE 62 CO 0.00 -0.15 0.13 0.20 -0.05 0.00 0.00 175.22 175.35 1f96 s GLY 63 N 0.44 2.13 -0.05 1.99 0.00 -1.26 -5.10 107.32 105.48 1f96 s GLY 63 Ca 0.01 -0.66 -0.27 0.00 0.00 0.00 0.00 44.72 43.81 1f96 s GLY 63 CO -0.11 -0.38 0.59 -0.56 0.00 0.00 0.00 173.10 172.64 1f96 s SER 64 N -0.97 -0.54 -0.01 1.64 0.01 -1.26 -5.16 113.70 107.41 1f96 s SER 64 Ca 0.15 0.58 0.06 0.00 1.31 0.00 0.00 55.95 58.05 1f96 s SER 64 Cb -0.12 0.51 -0.02 0.00 0.21 0.00 0.00 66.02 66.61 1f96 s SER 64 CO 0.04 -0.55 -0.20 -0.31 0.41 0.00 0.00 173.24 172.62 1f96 s TYR 65 N -1.16 1.80 0.17 2.43 2.02 -1.26 -5.15 117.35 116.20 1f96 s TYR 65 Ca -0.11 -0.34 -0.19 0.00 -0.37 0.00 0.00 57.07 56.05 1f96 s TYR 65 Cb -0.01 -1.15 0.04 0.00 -0.40 0.00 0.00 41.96 40.44 1f96 s TYR 65 CO 0.08 -0.02 0.53 0.08 -1.57 0.00 0.00 175.55 174.66 1f96 s VAL 66 N -0.51 0.03 0.21 0.71 1.01 -1.26 -5.18 120.40 115.41 1f96 s VAL 66 Ca 0.08 -0.50 0.10 0.00 0.00 0.00 0.00 61.98 61.66 1f96 s VAL 66 Cb -0.08 -1.33 -0.04 0.00 0.00 0.00 0.00 36.38 34.93 1f96 s VAL 66 CO -0.00 -0.12 -0.12 -0.89 0.00 0.00 0.00 175.10 173.97 1f96 s THR 67 N -3.82 3.00 -0.28 3.92 2.01 -1.26 -5.14 115.64 114.07 1f96 s THR 67 Ca 0.05 -1.85 -0.25 0.00 0.31 0.00 0.00 61.69 59.95 1f96 s THR 67 Cb -0.01 -2.51 0.12 0.00 0.01 0.00 0.00 72.50 70.11 1f96 s THR 67 CO -0.08 -0.19 0.99 -1.38 -0.69 0.00 0.00 174.62 173.28 1f96 s HIS 68 N -1.89 -0.51 0.61 4.92 -3.43 -1.24 -4.16 115.29 109.59 1f96 s HIS 68 Ca 0.26 1.24 -0.18 0.00 -0.80 0.00 0.00 55.06 55.57 1f96 s HIS 68 Cb -0.08 0.35 -0.03 0.00 -1.43 0.00 0.00 32.58 31.40 1f96 s HIS 68 CO 0.15 -0.25 1.22 -1.83 -2.00 0.00 0.00 174.74 172.03 1f96 s GLU 69 N 0.20 2.86 0.66 -0.38 -1.05 -1.10 -4.95 118.70 114.94 1f96 s GLU 69 Ca 0.03 1.86 -0.17 0.00 -0.15 0.00 0.00 54.97 56.53 1f96 s GLU 69 Cb -0.05 -1.91 -0.02 0.00 -0.44 0.00 0.00 34.13 31.71 1f96 s GLU 69 CO -0.05 -1.30 1.05 0.25 0.95 0.00 0.00 175.26 176.15 1f96 n THR 70 N -1.71 3.79 -3.07 1.83 -2.24 -1.26 -2.92 114.28 108.70 1f96 n THR 70 Ca 0.14 -0.46 -0.18 0.00 -2.27 0.00 0.00 64.05 61.28 1f96 n THR 70 Cb 0.49 -1.22 0.04 0.00 -2.10 0.00 0.00 70.33 67.55 1f96 n THR 70 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 1f96 n LYS 71 N -1.54 -4.90 -2.70 -0.78 4.76 -1.26 -4.91 118.16 106.83 1f96 n LYS 71 Ca 0.14 0.70 -0.07 0.00 -2.87 0.00 0.00 58.31 56.21 1f96 n LYS 71 Cb 0.48 -5.18 0.09 0.00 -1.84 0.00 0.00 35.03 28.58 1f96 n LYS 71 CO 0.00 0.00 0.00 0.72 -1.37 0.00 0.00 177.40 176.75 1f96 n HIS 72 N -4.35 -2.07 -3.71 2.13 8.25 -1.13 -4.77 115.22 109.56 1f96 n HIS 72 Ca -0.05 -1.68 -0.13 0.00 -0.26 0.00 0.00 57.72 55.60 1f96 n HIS 72 Cb 0.58 1.51 -0.09 0.00 1.12 0.00 0.00 29.99 33.10 1f96 n HIS 72 CO 0.00 0.00 0.00 0.12 0.64 0.00 0.00 176.34 177.10 1f96 s PHE 73 N 0.18 -0.47 -0.18 4.41 5.36 -0.41 -3.22 117.98 123.64 1f96 s PHE 73 Ca 0.19 1.12 -0.28 0.00 -0.96 0.00 0.00 56.93 57.00 1f96 s PHE 73 Cb 0.30 0.17 0.10 0.00 -0.34 0.00 0.00 43.02 43.26 1f96 s PHE 73 CO -0.08 -0.27 0.88 -1.50 -1.46 0.00 0.00 175.22 172.80 1f96 s ILE 74 N 0.04 0.00 -0.13 3.12 2.07 -0.25 -0.44 121.20 125.60 1f96 s ILE 74 Ca -0.02 0.00 -0.09 0.00 -1.41 0.00 0.00 60.65 59.13 1f96 s ILE 74 Cb -0.03 -1.00 0.04 0.00 0.13 0.00 0.00 42.46 41.60 1f96 s ILE 74 CO 0.01 0.00 0.32 -0.47 -1.91 0.00 0.00 174.94 172.90 1f96 s TYR 75 N -0.52 -0.41 -0.28 3.50 6.14 -1.24 -1.39 117.35 123.15 1f96 s TYR 75 Ca -0.02 0.95 -0.21 0.00 0.64 0.00 0.00 57.07 58.42 1f96 s TYR 75 Cb -0.02 0.14 0.12 0.00 0.42 0.00 0.00 41.96 42.62 1f96 s TYR 75 CO 0.01 -0.23 0.95 -0.59 0.64 0.00 0.00 175.55 176.34 1f96 s PHE 76 N 0.74 -0.59 0.36 4.97 -0.71 0.06 -0.25 117.98 122.56 1f96 s PHE 76 Ca -0.05 1.32 -0.26 0.00 -1.04 0.00 0.00 56.93 56.90 1f96 s PHE 76 Cb -0.06 0.38 -0.09 0.00 -1.21 0.00 0.00 43.02 42.04 1f96 s PHE 76 CO -0.05 -0.29 1.08 0.71 -1.34 0.00 0.00 175.22 175.33 1f96 s TYR 77 N 0.73 3.36 -0.26 3.49 2.02 0.90 -1.46 117.35 126.14 1f96 s TYR 77 Ca -0.02 1.66 -0.26 0.00 -0.37 0.00 0.00 57.07 58.08 1f96 s TYR 77 Cb -0.05 -3.20 0.13 0.00 -0.40 0.00 0.00 41.96 38.44 1f96 s TYR 77 CO -0.10 -0.65 1.06 -1.17 -1.57 0.00 0.00 175.55 173.13 1f96 s LEU 78 N -2.20 -0.39 -1.43 -1.29 0.20 -0.19 -0.24 118.68 113.13 1f96 s LEU 78 Ca 0.53 0.68 -0.10 0.00 0.69 0.00 0.00 54.13 55.93 1f96 s LEU 78 Cb -0.26 1.80 0.04 0.00 -0.43 0.00 0.00 46.19 47.34 1f96 s LEU 78 CO 0.33 -0.18 1.06 0.61 -0.29 0.00 0.00 176.35 177.88 1f96 n GLY 79 N 1.80 -0.50 3.18 7.98 0.00 -1.26 -1.26 105.19 115.12 1f96 n GLY 79 Ca -0.12 0.21 -0.23 0.00 0.00 0.00 0.00 46.02 45.89 1f96 n GLY 79 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1f96 n GLN 80 N -4.78 -4.38 -3.65 1.61 3.00 -1.26 -4.95 117.38 102.96 1f96 n GLN 80 Ca -0.01 0.73 -0.11 0.00 -0.01 0.00 0.00 57.00 57.61 1f96 n GLN 80 Cb 0.56 -5.54 -0.08 0.00 0.00 0.00 0.00 30.24 25.18 1f96 n GLN 80 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.06 177.20 1f96 s VAL 81 N -3.08 -0.00 0.22 5.09 -7.23 -0.39 -4.90 120.40 110.11 1f96 s VAL 81 Ca 0.35 0.01 -0.30 0.00 -1.81 0.00 0.00 61.98 60.23 1f96 s VAL 81 Cb -0.17 -0.92 -0.09 0.00 0.56 0.00 0.00 36.38 35.76 1f96 s VAL 81 CO 0.43 0.00 1.29 0.00 -0.31 0.00 0.00 175.10 176.51 1f96 s ALA 82 N 0.96 3.51 -0.04 1.32 0.00 -0.25 -1.02 121.76 126.23 1f96 s ALA 82 Ca -0.05 1.10 0.07 0.00 0.00 0.00 0.00 51.96 53.08 1f96 s ALA 82 Cb -0.05 -3.47 -0.01 0.00 0.00 0.00 0.00 23.12 19.59 1f96 s ALA 82 CO -0.09 -0.51 -0.24 0.42 0.00 0.00 0.00 175.76 175.34 1f96 s ILE 83 N -0.16 1.95 0.00 0.00 1.01 -0.53 -2.02 121.20 121.45 1f96 s ILE 83 Ca 0.54 -1.03 0.00 0.00 0.00 0.00 0.00 60.65 60.16 1f96 s ILE 83 Cb -0.36 -1.63 -0.00 0.00 0.01 0.00 0.00 42.46 40.47 1f96 s ILE 83 CO 0.40 0.55 -0.00 -0.22 0.00 0.00 0.00 174.94 175.67 1f96 s LEU 84 N -0.38 2.02 -0.10 2.97 2.96 -0.49 -0.76 118.68 124.89 1f96 s LEU 84 Ca 0.04 -0.04 -0.20 0.00 -0.22 0.00 0.00 54.13 53.71 1f96 s LEU 84 Cb -0.11 0.00 0.05 0.00 0.50 0.00 0.00 46.19 46.63 1f96 s LEU 84 CO 0.01 -0.02 0.49 -0.22 -1.32 0.00 0.00 176.35 175.29 1f96 s LEU 85 N -0.10 0.12 0.00 -0.68 2.96 -0.49 -1.75 118.68 118.74 1f96 s LEU 85 Ca -0.01 0.67 0.00 0.00 -0.22 0.00 0.00 54.13 54.57 1f96 s LEU 85 Cb -0.01 1.80 0.00 0.00 0.50 0.00 0.00 46.19 48.48 1f96 s LEU 85 CO -0.00 -0.37 0.00 2.22 -1.32 0.00 0.00 176.35 176.88 1f96 n PHE 86 N 1.87 0.00 -3.20 5.38 1.16 -0.87 -1.10 117.46 120.71 1f96 n PHE 86 Ca -0.17 0.00 -0.18 0.00 -1.87 0.00 0.00 57.45 55.22 1f96 n PHE 86 Cb 0.56 0.00 -0.00 0.00 -1.61 0.00 0.00 39.48 38.43 1f96 n PHE 86 CO 0.00 0.00 0.00 -1.59 -1.87 0.00 0.00 176.76 173.30 1f96 s LYS 87 N -0.26 2.71 -1.38 3.97 0.00 -1.20 -0.05 119.74 123.53 1f96 s LYS 87 Ca 0.00 -1.36 -0.06 0.00 0.00 0.00 0.00 55.97 54.56 1f96 s LYS 87 Cb 0.00 -2.63 0.03 0.00 0.00 0.00 0.00 37.83 35.23 1f96 s LYS 87 CO 0.00 -0.27 0.86 0.45 0.00 0.00 0.00 175.35 176.39 1f96 n SER 88 N -1.77 -2.93 0.00 0.03 2.88 0.10 -4.10 113.62 107.84 1f96 n SER 88 Ca 0.07 -0.77 0.00 0.00 -1.33 0.00 0.00 58.87 56.84 1f96 n SER 88 Cb 0.60 -4.15 0.00 0.00 -0.75 0.00 0.00 64.21 59.91 1f96 n SER 88 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42