#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 -1.24 3.62 -3.64 0.00 5.75 -1.26 -4.71 116.55 115.07 1f96 n ASP 3 Ca 0.00 1.18 -0.05 0.00 -0.01 0.00 0.00 54.79 55.91 1f96 n ASP 3 Cb 0.00 -1.62 -0.07 0.00 -1.03 0.00 0.00 41.12 38.40 1f96 n ASP 3 CO 0.00 0.00 0.00 -0.60 -0.11 0.00 0.00 177.20 176.49 1f96 s ARG 4 N -2.27 0.38 0.00 0.11 6.06 -1.26 -5.06 118.95 116.91 1f96 s ARG 4 Ca 0.57 0.55 0.00 0.00 -2.50 0.00 0.00 55.73 54.34 1f96 s ARG 4 Cb -0.46 0.13 0.00 0.00 0.06 0.00 0.00 34.95 34.68 1f96 s ARG 4 CO 0.61 -0.06 0.41 1.63 -2.50 0.00 0.00 175.30 175.39 1f96 n LYS 5 N 2.88 0.00 -2.09 5.12 4.76 -1.26 -4.96 118.16 122.61 1f96 n LYS 5 Ca -0.15 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.29 1f96 n LYS 5 Cb 0.57 -0.91 0.00 0.00 -1.84 0.00 0.00 35.03 32.85 1f96 n LYS 5 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1f96 n ALA 6 N -0.60 -2.02 -2.68 7.82 0.00 -1.26 -4.95 120.51 116.82 1f96 n ALA 6 Ca 0.00 0.49 -0.37 0.00 0.00 0.00 0.00 53.44 53.56 1f96 n ALA 6 Cb 0.00 -1.48 -0.06 0.00 0.00 0.00 0.00 19.45 17.91 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 -0.63 5.25 0.08 0.00 -7.23 -0.04 -4.91 120.40 112.92 1f96 s VAL 7 Ca 0.00 0.57 -0.07 0.00 -1.81 0.00 0.00 61.98 60.67 1f96 s VAL 7 Cb 0.00 -3.60 -0.05 0.00 0.56 0.00 0.00 36.38 33.28 1f96 s VAL 7 CO 0.00 0.52 0.35 -0.63 -0.31 0.00 0.00 175.10 175.03 1f96 s ILE 8 N -0.50 5.18 0.00 -0.62 1.09 -1.26 -0.28 121.20 124.81 1f96 s ILE 8 Ca 0.19 0.22 0.00 0.00 -1.10 0.00 0.00 60.65 59.96 1f96 s ILE 8 Cb -0.14 -3.62 0.00 0.00 -1.06 0.00 0.00 42.46 37.64 1f96 s ILE 8 CO 0.07 0.22 0.00 0.29 -0.10 0.00 0.00 174.94 175.43 1f96 n LYS 9 N 0.68 0.00 -2.20 2.79 4.76 -0.93 -4.91 118.16 118.35 1f96 n LYS 9 Ca -0.07 0.00 -0.33 0.00 -2.87 0.00 0.00 58.31 55.04 1f96 n LYS 9 Cb 0.52 -0.32 0.02 0.00 -1.84 0.00 0.00 35.03 33.41 1f96 n LYS 9 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 1f96 n ASN 10 N -2.09 6.10 -4.68 4.39 4.13 -1.16 -5.01 115.26 116.94 1f96 n ASN 10 Ca 0.00 -3.78 -0.44 0.00 1.68 0.00 0.00 54.58 52.04 1f96 n ASN 10 Cb 0.07 -0.76 -0.04 0.00 -1.54 0.00 0.00 39.78 37.51 1f96 n ASN 10 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1f96 n ALA 11 N -0.51 1.74 -2.70 5.41 0.00 -1.26 -3.48 120.51 119.71 1f96 n ALA 11 Ca 0.46 0.33 -0.07 0.00 0.00 0.00 0.00 53.44 54.16 1f96 n ALA 11 Cb 0.45 -2.53 0.10 0.00 0.00 0.00 0.00 19.45 17.47 1f96 n ALA 11 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1f96 n ASP 12 N 5.46 -1.94 -3.55 0.00 8.00 -0.63 -4.98 116.55 118.91 1f96 n ASP 12 Ca 0.19 -2.67 -0.08 0.00 0.71 0.00 0.00 54.79 52.94 1f96 n ASP 12 Cb 0.34 1.23 -0.03 0.00 -0.02 0.00 0.00 41.12 42.64 1f96 n ASP 12 CO 0.00 0.00 0.00 -0.32 -0.39 0.00 0.00 177.20 176.49 1f96 s MET 13 N 0.20 0.61 0.25 -1.24 1.75 -1.17 -1.47 119.30 118.23 1f96 s MET 13 Ca 0.21 -0.14 -0.27 0.00 -1.25 0.00 0.00 55.69 54.23 1f96 s MET 13 Cb 0.35 0.28 -0.16 0.00 2.84 0.00 0.00 34.83 38.15 1f96 s MET 13 CO -0.08 -0.25 0.63 0.43 -0.65 0.00 0.00 175.02 175.10 1f96 n SER 14 N 0.03 -0.65 -0.13 1.11 7.64 -1.26 -4.66 113.62 115.70 1f96 n SER 14 Ca -0.06 1.11 -0.04 0.00 1.01 0.00 0.00 58.87 60.89 1f96 n SER 14 Cb 0.60 -1.05 0.04 0.00 -1.01 0.00 0.00 64.21 62.79 1f96 n SER 14 CO 0.00 0.00 0.00 -0.33 -3.01 0.00 0.00 175.04 171.70 1f96 h GLU 15 N 1.21 0.10 -0.72 1.43 5.08 -2.01 -1.27 114.58 118.39 1f96 h GLU 15 Ca -0.32 -0.01 0.03 0.00 -1.00 0.00 0.00 59.36 58.06 1f96 h GLU 15 Cb 1.41 -0.02 -0.05 0.00 0.50 0.00 0.00 28.75 30.59 1f96 h GLU 15 CO 0.57 0.06 0.45 1.05 -1.00 0.00 0.00 179.01 180.14 1f96 h GLU 16 N 0.10 0.85 0.12 2.33 4.11 -1.98 0.98 114.58 121.09 1f96 h GLU 16 Ca 0.21 -0.05 -0.01 0.00 0.07 0.00 0.00 59.36 59.59 1f96 h GLU 16 Cb 0.31 -0.19 0.00 0.00 0.50 0.00 0.00 28.75 29.37 1f96 h GLU 16 CO -0.36 0.56 -0.06 0.52 0.07 0.00 0.00 179.01 179.74 1f96 h MET 17 N 0.87 -0.16 -0.78 1.06 2.86 -1.67 0.31 114.93 117.41 1f96 h MET 17 Ca 0.29 0.01 -0.03 0.00 -2.06 0.00 0.00 59.70 57.91 1f96 h MET 17 Cb 0.04 0.04 -0.04 0.00 0.06 0.00 0.00 31.60 31.70 1f96 h MET 17 CO -0.12 -0.07 0.36 -0.56 1.06 0.00 0.00 176.91 177.58 1f96 h GLN 18 N -0.21 1.12 -0.50 1.72 3.07 -1.00 0.63 115.11 119.94 1f96 h GLN 18 Ca -0.02 -0.17 -0.10 0.00 0.09 0.00 0.00 58.65 58.46 1f96 h GLN 18 Cb 0.16 -0.20 -0.02 0.00 0.08 0.00 0.00 27.48 27.50 1f96 h GLN 18 CO 0.03 0.87 -0.08 1.96 0.09 0.00 0.00 178.83 181.69 1f96 h GLN 19 N 1.11 0.95 -0.37 0.06 4.20 -0.54 -0.74 115.11 119.78 1f96 h GLN 19 Ca 0.27 -0.35 -0.11 0.00 0.06 0.00 0.00 58.65 58.52 1f96 h GLN 19 Cb 0.13 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 27.83 1f96 h GLN 19 CO -0.03 1.01 -0.22 0.22 -0.67 0.00 0.00 178.83 179.14 1f96 h ASP 20 N 0.81 0.72 -0.30 1.46 3.58 0.02 -0.46 116.42 122.25 1f96 h ASP 20 Ca 0.13 -0.25 -0.07 0.00 0.42 0.00 0.00 57.03 57.26 1f96 h ASP 20 Cb 0.64 -0.20 -0.01 0.00 1.72 0.00 0.00 39.33 41.48 1f96 h ASP 20 CO 0.04 0.92 -0.10 -1.28 -2.88 0.00 0.00 179.24 175.95 1f96 h SER 21 N 0.63 0.60 -0.21 2.28 0.87 -0.71 0.62 113.55 117.63 1f96 h SER 21 Ca 0.09 -0.38 -0.01 0.00 -1.23 0.00 0.00 61.79 60.26 1f96 h SER 21 Cb 0.70 -0.17 -0.01 0.00 -0.44 0.00 0.00 62.40 62.49 1f96 h SER 21 CO 0.05 0.85 0.10 0.58 -0.53 0.00 0.00 176.83 177.88 1f96 h VAL 22 N 0.35 1.14 -0.32 2.23 2.07 -0.98 0.64 116.25 121.38 1f96 h VAL 22 Ca 0.07 -0.41 -0.08 0.00 0.82 0.00 0.00 66.70 67.10 1f96 h VAL 22 Cb 0.60 1.02 -0.01 0.00 -1.52 0.00 0.00 31.29 31.38 1f96 h VAL 22 CO 0.03 0.14 -0.11 -0.33 0.02 0.00 0.00 177.57 177.32 1f96 h GLU 23 N 0.21 0.65 -0.18 1.57 5.08 -1.05 -1.86 114.58 119.00 1f96 h GLU 23 Ca 0.07 -0.26 -0.04 0.00 -1.00 0.00 0.00 59.36 58.13 1f96 h GLU 23 Cb 0.13 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.34 1f96 h GLU 23 CO -0.01 0.84 -0.08 0.00 -1.00 0.00 0.00 179.01 178.77 1f96 h ALA 25 N 1.66 0.74 -0.24 0.00 0.00 0.57 -2.10 119.26 119.89 1f96 h ALA 25 Ca 0.06 -0.41 0.01 0.00 0.00 0.00 0.00 54.91 54.56 1f96 h ALA 25 Cb 0.31 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1f96 h ALA 25 CO 0.01 0.66 0.15 1.15 0.00 0.00 0.00 179.25 181.22 1f96 h THR 26 N 0.72 1.04 -0.98 0.00 2.02 -0.59 -1.84 112.91 113.28 1f96 h THR 26 Ca 0.08 -0.10 0.03 0.00 0.77 0.00 0.00 66.41 67.19 1f96 h THR 26 Cb 0.85 0.71 -0.06 0.00 -1.74 0.00 0.00 68.15 67.91 1f96 h THR 26 CO 0.07 0.06 0.65 1.56 0.37 0.00 0.00 175.52 178.23 1f96 h GLN 27 N 0.31 1.22 -0.58 6.66 1.08 -1.32 -2.05 115.11 120.43 1f96 h GLN 27 Ca 0.09 -0.07 0.07 0.00 -1.45 0.00 0.00 58.65 57.29 1f96 h GLN 27 Cb -0.02 -0.28 -0.06 0.00 -0.05 0.00 0.00 27.48 27.08 1f96 h GLN 27 CO -0.03 0.81 0.26 0.00 -0.95 0.00 0.00 178.83 178.92 1f96 h ALA 28 N 1.42 0.75 -0.09 3.87 0.00 -0.64 0.47 119.26 125.03 1f96 h ALA 28 Ca 0.39 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.34 1f96 h ALA 28 Cb -0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.74 1f96 h ALA 28 CO -0.11 -0.11 0.05 -0.07 0.00 0.00 0.00 179.25 179.00 1f96 h LEU 29 N 0.49 0.12 -1.14 0.00 3.38 -0.73 1.28 115.31 118.71 1f96 h LEU 29 Ca 0.27 -0.09 -0.08 0.00 0.09 0.00 0.00 57.88 58.08 1f96 h LEU 29 Cb 0.25 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 40.96 1f96 h LEU 29 CO -0.23 0.17 -0.25 -0.33 0.09 0.00 0.00 178.44 177.90 1f96 h GLU 30 N 0.06 0.29 0.07 1.13 5.08 -1.02 0.84 114.58 121.04 1f96 h GLU 30 Ca 0.03 -0.10 -0.29 0.00 -1.00 0.00 0.00 59.36 58.00 1f96 h GLU 30 Cb 0.08 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.28 1f96 h GLU 30 CO -0.01 0.53 -1.54 0.87 -1.00 0.00 0.00 179.01 177.87 1f96 h LYS 31 N 0.27 0.15 0.00 2.33 1.57 0.21 -3.43 116.57 117.67 1f96 h LYS 31 Ca 0.04 -0.25 0.00 0.00 -1.87 0.00 0.00 60.65 58.57 1f96 h LYS 31 Cb 0.59 0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.99 1f96 h LYS 31 CO 0.04 0.94 -0.80 0.66 -0.57 0.00 0.00 179.45 179.72 1f96 n TYR 32 N -3.33 0.00 -3.23 -1.35 4.02 0.43 -5.05 117.16 108.65 1f96 n TYR 32 Ca -0.15 0.00 -0.16 0.00 -0.01 0.00 0.00 57.90 57.58 1f96 n TYR 32 Cb 1.03 0.06 0.06 0.00 -0.02 0.00 0.00 39.34 40.47 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 -2.67 -4.12 -3.72 7.72 5.15 0.29 -4.96 115.26 112.95 1f96 n ASN 33 Ca 0.00 -0.42 -0.12 0.00 -0.60 0.00 0.00 54.58 53.44 1f96 n ASN 33 Cb 0.40 -3.92 -0.12 0.00 -0.53 0.00 0.00 39.78 35.61 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 -3.25 -0.03 0.17 -1.44 -1.09 -1.26 -5.03 121.20 109.27 1f96 s ILE 34 Ca 0.28 0.12 -0.16 0.00 -2.23 0.00 0.00 60.65 58.66 1f96 s ILE 34 Cb -0.12 -0.45 0.09 0.00 -1.58 0.00 0.00 42.46 40.40 1f96 s ILE 34 CO 0.55 0.05 1.69 1.05 -1.23 0.00 0.00 174.94 177.04 1f96 h GLU 35 N 7.03 0.07 0.33 2.79 4.11 -1.96 0.84 114.58 127.79 1f96 h GLU 35 Ca -0.38 -0.00 -0.02 0.00 0.07 0.00 0.00 59.36 59.03 1f96 h GLU 35 Cb 1.17 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.40 1f96 h GLU 35 CO 0.35 0.05 -0.16 -0.22 0.07 0.00 0.00 179.01 179.10 1f96 h LYS 36 N 0.08 -0.42 -0.34 1.06 3.64 -1.97 -2.71 116.57 115.90 1f96 h LYS 36 Ca 0.21 0.03 0.05 0.00 -1.27 0.00 0.00 60.65 59.67 1f96 h LYS 36 Cb 0.31 0.10 -0.04 0.00 -0.41 0.00 0.00 32.23 32.18 1f96 h LYS 36 CO -0.37 -0.12 0.07 -0.44 -2.27 0.00 0.00 179.45 176.32 1f96 h ASP 37 N -0.75 0.02 -0.39 4.20 3.32 -1.95 -1.00 116.42 119.87 1f96 h ASP 37 Ca -0.04 0.05 0.07 0.00 0.02 0.00 0.00 57.03 57.13 1f96 h ASP 37 Cb 0.50 0.07 -0.06 0.00 0.22 0.00 0.00 39.33 40.06 1f96 h ASP 37 CO 0.07 0.05 -0.01 0.40 -1.72 0.00 0.00 179.24 178.04 1f96 h ILE 38 N 0.19 0.70 -0.15 0.35 2.04 -0.89 -1.16 117.51 118.60 1f96 h ILE 38 Ca 0.16 -0.03 -0.05 0.00 1.00 0.00 0.00 64.86 65.94 1f96 h ILE 38 Cb 0.18 0.60 -0.01 0.00 -0.74 0.00 0.00 36.82 36.84 1f96 h ILE 38 CO -0.21 0.02 -0.14 0.00 0.00 0.00 0.00 178.15 177.82 1f96 h ALA 39 N 1.34 1.49 0.23 1.87 0.00 -1.11 -2.41 119.26 120.67 1f96 h ALA 39 Ca 0.19 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 1f96 h ALA 39 Cb 0.27 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.97 1f96 h ALA 39 CO -0.32 0.36 -0.11 0.00 0.00 0.00 0.00 179.25 179.18 1f96 h ALA 40 N 1.63 -0.31 -0.08 0.00 0.00 -0.03 -2.03 119.26 118.45 1f96 h ALA 40 Ca 0.05 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.75 1f96 h ALA 40 Cb 0.39 0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.30 1f96 h ALA 40 CO 0.02 -0.44 0.03 1.12 0.00 0.00 0.00 179.25 179.99 1f96 h HIS 41 N -0.79 0.12 -0.68 0.00 2.07 -1.33 -2.59 115.15 111.95 1f96 h HIS 41 Ca -0.03 -0.01 -0.00 0.00 -2.85 0.00 0.00 60.37 57.48 1f96 h HIS 41 Cb 0.51 -0.04 -0.03 0.00 2.57 0.00 0.00 27.41 30.42 1f96 h HIS 41 CO 0.05 0.21 0.41 0.82 -3.07 0.00 0.00 177.93 176.36 1f96 h ILE 42 N -0.01 1.20 0.04 6.12 2.04 -1.55 -2.18 117.51 123.17 1f96 h ILE 42 Ca 0.03 -0.43 0.02 0.00 1.00 0.00 0.00 64.86 65.47 1f96 h ILE 42 Cb 0.14 0.26 -0.03 0.00 -0.74 0.00 0.00 36.82 36.46 1f96 h ILE 42 CO -0.00 0.20 -0.15 0.50 0.00 0.00 0.00 178.15 178.70 1f96 h LYS 43 N 0.93 -0.26 -0.50 2.37 3.11 -1.28 -2.21 116.57 118.73 1f96 h LYS 43 Ca 0.24 0.02 0.02 0.00 -2.81 0.00 0.00 60.65 58.12 1f96 h LYS 43 Cb -0.03 0.06 -0.03 0.00 -1.00 0.00 0.00 32.23 31.23 1f96 h LYS 43 CO -0.05 -0.17 0.30 0.87 -2.81 0.00 0.00 179.45 177.59 1f96 h LYS 44 N -0.27 0.59 -0.34 1.90 1.57 -1.31 -1.76 116.57 116.95 1f96 h LYS 44 Ca 0.04 -0.04 0.04 0.00 -1.87 0.00 0.00 60.65 58.83 1f96 h LYS 44 Cb 0.31 -0.13 -0.04 0.00 0.08 0.00 0.00 32.23 32.45 1f96 h LYS 44 CO -0.11 0.39 0.09 0.93 -0.57 0.00 0.00 179.45 180.17 1f96 h GLU 45 N 0.60 0.21 -0.63 3.15 5.08 -1.16 -0.91 114.58 120.92 1f96 h GLU 45 Ca 0.20 -0.01 -0.08 0.00 -1.00 0.00 0.00 59.36 58.46 1f96 h GLU 45 Cb 0.01 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.19 1f96 h GLU 45 CO -0.09 0.14 0.06 0.74 -1.00 0.00 0.00 179.01 178.87 1f96 h PHE 46 N 0.22 1.13 -0.72 4.33 -1.00 -1.21 -1.54 116.94 118.16 1f96 h PHE 46 Ca 0.16 -0.17 -0.04 0.00 2.81 0.00 0.00 57.97 60.73 1f96 h PHE 46 Cb 0.16 -0.31 -0.03 0.00 3.61 0.00 0.00 35.95 39.38 1f96 h PHE 46 CO -0.16 0.97 0.31 -0.44 -1.61 0.00 0.00 178.31 177.37 1f96 h ASP 47 N 0.98 0.96 -0.33 2.17 5.19 -0.90 0.77 116.42 125.26 1f96 h ASP 47 Ca 0.19 -0.13 -0.18 0.00 -0.62 0.00 0.00 57.03 56.29 1f96 h ASP 47 Cb 0.48 -0.25 -0.00 0.00 0.18 0.00 0.00 39.33 39.74 1f96 h ASP 47 CO 0.02 0.84 -0.49 0.50 -3.12 0.00 0.00 179.24 176.99 1f96 h LYS 48 N 1.03 0.91 0.00 3.56 3.11 -0.93 0.18 116.57 124.44 1f96 h LYS 48 Ca 0.24 -0.54 -0.03 0.00 -2.81 0.00 0.00 60.65 57.52 1f96 h LYS 48 Cb 0.17 0.05 -0.00 0.00 -1.00 0.00 0.00 32.23 31.44 1f96 h LYS 48 CO -0.02 1.18 -0.23 0.87 -2.81 0.00 0.00 179.45 178.44 1f96 h LYS 49 N 0.72 0.00 0.00 1.90 1.57 -0.99 -3.39 116.57 116.37 1f96 h LYS 49 Ca 0.03 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.81 1f96 h LYS 49 Cb 1.09 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.40 1f96 h LYS 49 CO 0.11 0.41 -0.69 1.88 -0.57 0.00 0.00 179.45 180.59 1f96 h TYR 50 N -1.00 0.00 0.00 -1.35 -1.99 0.39 -3.51 116.97 109.51 1f96 h TYR 50 Ca -0.04 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.69 1f96 h TYR 50 Cb 0.52 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.25 1f96 h TYR 50 CO 0.06 0.00 0.00 -1.71 -0.00 0.00 0.00 178.16 176.51 1f96 n ASN 51 N -2.56 -0.20 -4.44 3.88 5.15 0.60 -4.98 115.26 112.71 1f96 n ASN 51 Ca 0.02 0.00 -0.30 0.00 -0.60 0.00 0.00 54.58 53.69 1f96 n ASN 51 Cb 0.51 0.17 0.20 0.00 -0.53 0.00 0.00 39.78 40.13 1f96 n ASN 51 CO 0.00 0.00 0.00 -2.65 1.40 0.00 0.00 177.26 176.01 1f96 n PRO 52 N 1.65 -1.64 -4.48 1.20 -0.02 -1.00 -4.57 135.00 126.15 1f96 n PRO 52 Ca 0.00 -0.44 -0.32 0.00 -2.02 0.00 0.00 63.50 60.71 1f96 n PRO 52 Cb 0.00 -2.03 -0.16 0.00 -0.02 0.00 0.00 33.50 31.29 1f96 n PRO 52 CO 0.00 0.00 0.00 -0.08 1.98 0.00 0.00 175.50 177.40 1f96 s THR 53 N -2.39 2.01 -0.10 3.45 -1.32 -0.82 -4.70 115.64 111.77 1f96 s THR 53 Ca 0.63 -0.94 -0.15 0.00 -1.21 0.00 0.00 61.69 60.03 1f96 s THR 53 Cb -0.21 -1.80 -0.05 0.00 -1.51 0.00 0.00 72.50 68.94 1f96 s THR 53 CO 0.65 0.54 0.36 0.26 -2.21 0.00 0.00 174.62 174.21 1f96 s TRP 54 N 0.98 3.56 -0.13 9.09 0.52 -1.26 -0.30 118.94 131.39 1f96 s TRP 54 Ca -0.03 0.77 -0.04 0.00 0.02 0.00 0.00 56.10 56.82 1f96 s TRP 54 Cb -0.15 -2.35 -0.03 0.00 -1.15 0.00 0.00 33.47 29.79 1f96 s TRP 54 CO -0.05 0.37 0.00 -1.01 0.02 0.00 0.00 176.95 176.28 1f96 s HIS 55 N -0.03 3.14 -0.01 -1.98 3.76 0.86 -4.92 115.29 116.12 1f96 s HIS 55 Ca 0.21 -0.01 0.02 0.00 -0.15 0.00 0.00 55.06 55.13 1f96 s HIS 55 Cb -0.14 -1.92 -0.00 0.00 1.11 0.00 0.00 32.58 31.62 1f96 s HIS 55 CO 0.08 0.22 -0.06 0.00 -0.85 0.00 0.00 174.74 174.12 1f96 s ILE 57 N -0.10 0.05 -0.16 0.00 1.09 -0.88 -4.96 121.20 116.25 1f96 s ILE 57 Ca 0.02 -0.34 -0.14 0.00 -1.10 0.00 0.00 60.65 59.09 1f96 s ILE 57 Cb -0.03 -0.11 0.04 0.00 -1.06 0.00 0.00 42.46 41.30 1f96 s ILE 57 CO -0.00 -0.18 0.41 -0.69 -0.10 0.00 0.00 174.94 174.38 1f96 s VAL 58 N -0.54 -0.00 0.00 2.92 1.01 -1.26 -0.49 120.40 122.04 1f96 s VAL 58 Ca -0.06 0.01 0.00 0.00 0.00 0.00 0.00 61.98 61.93 1f96 s VAL 58 Cb -0.04 -0.58 0.00 0.00 0.00 0.00 0.00 36.38 35.76 1f96 s VAL 58 CO -0.00 0.00 0.00 0.61 0.00 0.00 0.00 175.10 175.71 1f96 n GLY 59 N 2.97 -0.60 1.34 4.51 0.00 -0.86 -4.68 105.19 107.87 1f96 n GLY 59 Ca -0.14 0.16 -0.00 0.00 0.00 0.00 0.00 46.02 46.04 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 0.09 0.00 1.61 1.85 -1.26 -0.75 116.66 118.20 1f96 n ARG 60 Ca 0.00 -0.10 0.00 0.00 -1.00 0.00 0.00 57.85 56.75 1f96 n ARG 60 Cb 0.00 0.15 0.00 0.00 -1.05 0.00 0.00 32.46 31.56 1f96 n ARG 60 CO 0.00 0.00 0.00 -1.71 -0.01 0.00 0.00 177.63 175.91 1f96 n ASN 61 N -0.10 0.00 -3.64 2.89 4.05 -1.26 -5.01 115.26 112.19 1f96 n ASN 61 Ca -0.02 0.00 -0.05 0.00 0.45 0.00 0.00 54.58 54.96 1f96 n ASN 61 Cb 0.47 0.00 -0.07 0.00 1.23 0.00 0.00 39.78 41.41 1f96 n ASN 61 CO 0.00 0.00 0.00 0.72 -3.05 0.00 0.00 177.26 174.93 1f96 s PHE 62 N 0.00 -0.57 0.00 1.20 -0.71 -1.26 -5.16 117.98 111.49 1f96 s PHE 62 Ca 0.00 1.21 -0.08 0.00 -1.04 0.00 0.00 56.93 57.02 1f96 s PHE 62 Cb 0.00 0.37 -0.05 0.00 -1.21 0.00 0.00 43.02 42.13 1f96 s PHE 62 CO 0.00 -0.28 0.29 0.20 -1.34 0.00 0.00 175.22 174.09 1f96 s GLY 63 N 0.95 2.29 0.03 1.99 0.00 -1.26 -5.09 107.32 106.23 1f96 s GLY 63 Ca -0.05 -0.50 -0.28 0.00 0.00 0.00 0.00 44.72 43.90 1f96 s GLY 63 CO -0.12 -0.28 0.67 -0.56 0.00 0.00 0.00 173.10 172.81 1f96 s SER 64 N -1.54 -0.60 -0.01 1.64 0.01 -1.26 -5.16 113.70 106.78 1f96 s SER 64 Ca 0.26 0.39 0.01 0.00 1.31 0.00 0.00 55.95 57.92 1f96 s SER 64 Cb -0.14 0.55 0.00 0.00 0.21 0.00 0.00 66.02 66.65 1f96 s SER 64 CO 0.14 -0.75 -0.04 -0.31 0.41 0.00 0.00 173.24 172.70 1f96 s TYR 65 N -2.30 0.42 0.12 2.43 1.51 -1.26 -5.16 117.35 113.12 1f96 s TYR 65 Ca -0.05 -0.08 -0.19 0.00 -1.01 0.00 0.00 57.07 55.74 1f96 s TYR 65 Cb -0.00 -0.33 0.05 0.00 -0.11 0.00 0.00 41.96 41.57 1f96 s TYR 65 CO -0.00 -0.05 0.47 0.08 -1.11 0.00 0.00 175.55 174.94 1f96 s VAL 66 N 0.19 0.04 0.18 0.71 1.01 -1.26 -5.18 120.40 116.10 1f96 s VAL 66 Ca -0.02 -0.37 0.07 0.00 0.00 0.00 0.00 61.98 61.66 1f96 s VAL 66 Cb -0.05 -1.09 -0.04 0.00 0.00 0.00 0.00 36.38 35.20 1f96 s VAL 66 CO -0.00 -0.20 0.06 -0.89 0.00 0.00 0.00 175.10 174.06 1f96 s THR 67 N -3.56 4.02 -0.19 3.92 2.01 -1.26 -5.13 115.64 115.45 1f96 s THR 67 Ca 0.01 -1.32 -0.28 0.00 0.31 0.00 0.00 61.69 60.41 1f96 s THR 67 Cb 0.01 -3.04 0.12 0.00 0.01 0.00 0.00 72.50 69.59 1f96 s THR 67 CO -0.11 -0.13 0.98 -1.38 -0.69 0.00 0.00 174.62 173.29 1f96 s HIS 68 N -1.78 -0.44 0.77 4.92 -3.43 -1.26 -4.93 115.29 109.14 1f96 s HIS 68 Ca 0.29 0.87 -0.14 0.00 -0.80 0.00 0.00 55.06 55.28 1f96 s HIS 68 Cb -0.09 0.41 0.06 0.00 -1.43 0.00 0.00 32.58 31.53 1f96 s HIS 68 CO 0.21 -0.33 1.21 -2.00 -2.00 0.00 0.00 174.74 171.83 1f96 s GLU 69 N -0.65 1.87 0.51 -0.38 2.56 -1.26 -4.90 118.70 116.45 1f96 s GLU 69 Ca -0.01 1.78 -0.22 0.00 0.00 0.00 0.00 54.97 56.52 1f96 s GLU 69 Cb -0.02 -1.80 -0.07 0.00 2.00 0.00 0.00 34.13 34.24 1f96 s GLU 69 CO -0.00 -2.04 1.19 0.25 -0.56 0.00 0.00 175.26 174.09 1f96 n THR 70 N -3.00 3.26 -1.20 -1.70 -2.24 -1.26 -1.91 114.28 106.22 1f96 n THR 70 Ca 0.14 -0.50 -0.07 0.00 -2.27 0.00 0.00 64.05 61.35 1f96 n THR 70 Cb 0.50 -1.44 -0.03 0.00 -2.10 0.00 0.00 70.33 67.27 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 -0.56 -1.34 -2.89 -0.78 4.76 -1.26 -4.89 118.16 111.20 1f96 n LYS 71 Ca 0.10 0.67 -0.26 0.00 -2.87 0.00 0.00 58.31 55.96 1f96 n LYS 71 Cb 0.43 -4.83 -0.03 0.00 -1.84 0.00 0.00 35.03 28.76 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 -2.37 3.52 -3.65 2.13 8.25 -0.81 -4.34 115.22 117.95 1f96 n HIS 72 Ca -0.07 -3.83 -0.14 0.00 -0.26 0.00 0.00 57.72 53.43 1f96 n HIS 72 Cb 0.44 -0.42 -0.08 0.00 1.12 0.00 0.00 29.99 31.06 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 -3.38 -0.74 -0.27 4.41 5.36 -0.55 -3.31 117.98 119.51 1f96 s PHE 73 Ca 0.47 1.79 -0.24 0.00 -0.96 0.00 0.00 56.93 57.99 1f96 s PHE 73 Cb 0.31 0.26 0.07 0.00 -0.34 0.00 0.00 43.02 43.32 1f96 s PHE 73 CO -0.14 -0.36 0.71 -1.50 -1.46 0.00 0.00 175.22 172.48 1f96 s ILE 74 N 0.39 -0.00 -0.06 3.12 2.07 -0.16 -1.60 121.20 124.95 1f96 s ILE 74 Ca -0.00 0.00 -0.05 0.00 -1.41 0.00 0.00 60.65 59.19 1f96 s ILE 74 Cb -0.05 -0.99 0.02 0.00 0.13 0.00 0.00 42.46 41.57 1f96 s ILE 74 CO 0.00 0.00 0.15 -0.47 -1.91 0.00 0.00 174.94 172.72 1f96 s TYR 75 N 0.44 -0.17 -0.28 3.50 6.14 -1.23 -1.79 117.35 123.95 1f96 s TYR 75 Ca -0.00 0.43 -0.24 0.00 0.64 0.00 0.00 57.07 57.89 1f96 s TYR 75 Cb -0.05 0.04 0.12 0.00 0.42 0.00 0.00 41.96 42.49 1f96 s TYR 75 CO 0.00 -0.09 1.02 -0.59 0.64 0.00 0.00 175.55 176.53 1f96 s PHE 76 N 0.24 -0.49 0.34 4.97 -0.71 -0.84 -2.19 117.98 119.30 1f96 s PHE 76 Ca -0.01 1.17 -0.25 0.00 -1.04 0.00 0.00 56.93 56.80 1f96 s PHE 76 Cb -0.03 0.36 -0.10 0.00 -1.21 0.00 0.00 43.02 42.05 1f96 s PHE 76 CO -0.01 -0.24 0.94 0.71 -1.34 0.00 0.00 175.22 175.29 1f96 s TYR 77 N 0.35 3.62 -0.23 3.49 1.51 0.62 -1.71 117.35 125.00 1f96 s TYR 77 Ca 0.02 1.75 -0.28 0.00 -1.01 0.00 0.00 57.07 57.55 1f96 s TYR 77 Cb -0.05 -2.90 0.14 0.00 -0.11 0.00 0.00 41.96 39.03 1f96 s TYR 77 CO -0.07 0.16 1.08 -1.17 -1.11 0.00 0.00 175.55 174.44 1f96 s LEU 78 N -2.25 -0.34 -1.45 -1.29 2.96 -0.61 -0.86 118.68 114.83 1f96 s LEU 78 Ca 0.52 0.52 -0.11 0.00 -0.22 0.00 0.00 54.13 54.84 1f96 s LEU 78 Cb -0.17 1.74 0.05 0.00 0.50 0.00 0.00 46.19 48.31 1f96 s LEU 78 CO 0.22 -0.21 1.06 0.61 -1.32 0.00 0.00 176.35 176.70 1f96 n GLY 79 N 1.35 -0.51 3.34 7.98 0.00 -1.26 -1.27 105.19 114.82 1f96 n GLY 79 Ca -0.10 0.22 -0.24 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 -4.79 -4.48 -3.65 1.61 3.00 -1.26 -4.95 117.38 102.86 1f96 n GLN 80 Ca 0.01 0.67 -0.10 0.00 -0.01 0.00 0.00 57.00 57.56 1f96 n GLN 80 Cb 0.55 -5.48 -0.08 0.00 0.00 0.00 0.00 30.24 25.24 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 -3.09 -0.00 0.12 5.09 -7.23 -0.40 -4.88 120.40 110.00 1f96 s VAL 81 Ca 0.42 0.01 -0.31 0.00 -1.81 0.00 0.00 61.98 60.29 1f96 s VAL 81 Cb -0.21 -0.93 -0.08 0.00 0.56 0.00 0.00 36.38 35.73 1f96 s VAL 81 CO 0.51 0.00 1.35 0.00 -0.31 0.00 0.00 175.10 176.66 1f96 s ALA 82 N 1.05 3.55 -0.07 1.32 0.00 0.07 -1.58 121.76 126.11 1f96 s ALA 82 Ca -0.06 1.08 0.02 0.00 0.00 0.00 0.00 51.96 53.00 1f96 s ALA 82 Cb -0.05 -3.52 -0.03 0.00 0.00 0.00 0.00 23.12 19.53 1f96 s ALA 82 CO -0.10 -0.58 -0.11 0.42 0.00 0.00 0.00 175.76 175.39 1f96 s ILE 83 N 0.96 3.30 -0.01 0.00 1.01 -0.70 -2.03 121.20 123.73 1f96 s ILE 83 Ca 0.63 -0.62 0.02 0.00 0.00 0.00 0.00 60.65 60.67 1f96 s ILE 83 Cb -0.36 -2.33 -0.00 0.00 0.01 0.00 0.00 42.46 39.78 1f96 s ILE 83 CO 0.31 0.58 -0.07 -0.22 0.00 0.00 0.00 174.94 175.54 1f96 s LEU 84 N -0.57 1.96 -0.21 2.97 2.96 0.36 -1.99 118.68 124.16 1f96 s LEU 84 Ca 0.08 -0.14 -0.17 0.00 -0.22 0.00 0.00 54.13 53.69 1f96 s LEU 84 Cb -0.12 -0.39 0.06 0.00 0.50 0.00 0.00 46.19 46.24 1f96 s LEU 84 CO 0.02 0.08 0.53 -0.22 -1.32 0.00 0.00 176.35 175.44 1f96 s LEU 85 N -0.08 -0.18 -0.30 -0.68 2.96 -0.74 -2.06 118.68 117.59 1f96 s LEU 85 Ca 0.02 1.11 -0.16 0.00 -0.22 0.00 0.00 54.13 54.87 1f96 s LEU 85 Cb -0.04 1.82 0.19 0.00 0.50 0.00 0.00 46.19 48.66 1f96 s LEU 85 CO -0.00 -0.20 1.16 0.72 -1.32 0.00 0.00 176.35 176.71 1f96 s PHE 86 N 0.68 -0.28 0.51 5.38 -0.71 -0.62 -0.99 117.98 121.95 1f96 s PHE 86 Ca -0.03 0.53 0.04 0.00 -1.04 0.00 0.00 56.93 56.42 1f96 s PHE 86 Cb -0.05 0.17 0.03 0.00 -1.21 0.00 0.00 43.02 41.96 1f96 s PHE 86 CO -0.05 -0.14 0.71 -1.59 -1.34 0.00 0.00 175.22 172.82 1f96 s LYS 87 N 1.42 2.61 -0.14 1.99 -2.85 -1.21 -0.10 119.74 121.46 1f96 s LYS 87 Ca -0.07 -0.96 -0.11 0.00 -1.00 0.00 0.00 55.97 53.84 1f96 s LYS 87 Cb -0.03 -2.58 0.04 0.00 -2.06 0.00 0.00 37.83 33.21 1f96 s LYS 87 CO -0.13 -0.59 0.36 0.45 0.10 0.00 0.00 175.35 175.54 1f96 s SER 88 N -4.41 -0.40 0.00 0.03 0.15 0.59 -4.02 113.70 105.63 1f96 s SER 88 Ca 0.57 0.75 0.00 0.00 0.70 0.00 0.00 55.95 57.97 1f96 s SER 88 Cb -0.10 0.71 0.00 0.00 -1.71 0.00 0.00 66.02 64.92 1f96 s SER 88 CO 0.37 -0.15 0.00 0.61 1.20 0.00 0.00 173.24 175.27