#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f96 s ASP 3 N 0.67 6.46 -0.30 0.00 1.47 -1.26 -4.98 116.67 118.72 1f96 s ASP 3 Ca 0.66 2.86 -0.23 0.00 1.18 0.00 0.00 52.55 57.02 1f96 s ASP 3 Cb -0.48 -2.63 0.20 0.00 -0.34 0.00 0.00 42.92 39.67 1f96 s ASP 3 CO 0.44 -0.86 1.44 -0.60 0.68 0.00 0.00 175.17 176.27 1f96 s ARG 4 N -0.30 0.01 0.00 2.11 6.06 -1.26 -4.69 118.95 120.88 1f96 s ARG 4 Ca 0.63 0.02 0.00 0.00 -2.50 0.00 0.00 55.73 53.88 1f96 s ARG 4 Cb -0.46 0.01 0.00 0.00 0.06 0.00 0.00 34.95 34.55 1f96 s ARG 4 CO 0.45 -0.00 0.00 1.17 -2.50 0.00 0.00 175.30 174.42 1f96 n LYS 5 N 1.87 0.00 -1.64 5.12 3.00 -1.26 -5.13 118.16 120.11 1f96 n LYS 5 Ca -0.12 0.00 -0.50 0.00 -0.00 0.00 0.00 58.31 57.70 1f96 n LYS 5 Cb 0.57 0.00 -0.05 0.00 0.00 0.00 0.00 35.03 35.55 1f96 n LYS 5 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1f96 n ALA 6 N -0.50 0.28 -2.38 3.14 0.00 -1.26 -4.93 120.51 114.87 1f96 n ALA 6 Ca 0.00 0.45 -0.38 0.00 0.00 0.00 0.00 53.44 53.51 1f96 n ALA 6 Cb 0.00 -2.25 -0.06 0.00 0.00 0.00 0.00 19.45 17.14 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 1.34 4.85 0.39 0.00 -7.23 0.05 -4.86 120.40 114.94 1f96 s VAL 7 Ca 0.84 1.12 -0.23 0.00 -1.81 0.00 0.00 61.98 61.90 1f96 s VAL 7 Cb -0.82 -3.86 -0.10 0.00 0.56 0.00 0.00 36.38 32.16 1f96 s VAL 7 CO 0.45 0.53 0.98 -0.63 -0.31 0.00 0.00 175.10 176.12 1f96 s ILE 8 N -0.89 4.13 0.00 -0.62 1.09 -1.26 -0.83 121.20 122.81 1f96 s ILE 8 Ca 0.28 1.53 0.00 0.00 -1.10 0.00 0.00 60.65 61.36 1f96 s ILE 8 Cb -0.18 -3.74 0.00 0.00 -1.06 0.00 0.00 42.46 37.48 1f96 s ILE 8 CO 0.17 -0.09 0.00 0.29 -0.10 0.00 0.00 174.94 175.21 1f96 n LYS 9 N -0.15 0.31 -2.71 2.79 4.76 0.29 -4.90 118.16 118.55 1f96 n LYS 9 Ca 0.05 0.00 -0.09 0.00 -2.87 0.00 0.00 58.31 55.40 1f96 n LYS 9 Cb 0.52 -0.69 0.06 0.00 -1.84 0.00 0.00 35.03 33.07 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 -1.72 0.12 -4.73 4.39 3.02 -1.05 -4.98 115.26 110.31 1f96 n ASN 10 Ca 0.00 -2.68 -0.40 0.00 -0.03 0.00 0.00 54.58 51.48 1f96 n ASN 10 Cb 0.19 0.08 0.03 0.00 -0.61 0.00 0.00 39.78 39.47 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 -0.21 1.56 -2.71 5.41 0.00 -1.26 -3.51 120.51 119.79 1f96 n ALA 11 Ca 0.06 0.19 -0.07 0.00 0.00 0.00 0.00 53.44 53.62 1f96 n ALA 11 Cb 0.82 -2.33 0.09 0.00 0.00 0.00 0.00 19.45 18.03 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 -0.40 -2.02 -2.09 0.00 2.03 0.22 -4.89 116.55 109.40 1f96 n ASP 12 Ca 0.08 -3.07 -0.02 0.00 0.52 0.00 0.00 54.79 52.30 1f96 n ASP 12 Cb 0.42 1.59 0.01 0.00 -0.72 0.00 0.00 41.12 42.43 1f96 n ASP 12 CO 0.00 0.00 0.00 1.15 -1.92 0.00 0.00 177.20 176.43 1f96 n MET 13 N 0.16 0.33 -1.73 -0.67 0.00 -1.22 -2.16 117.12 111.83 1f96 n MET 13 Ca 0.01 -0.74 -0.40 0.00 0.00 0.00 0.00 57.70 56.57 1f96 n MET 13 Cb 0.73 0.99 0.02 0.00 0.00 0.00 0.00 33.22 34.97 1f96 n MET 13 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 175.97 176.40 1f96 n SER 14 N -0.95 2.76 -0.20 3.17 7.64 -1.26 -4.81 113.62 119.97 1f96 n SER 14 Ca -0.01 1.07 -0.00 0.00 1.01 0.00 0.00 58.87 60.94 1f96 n SER 14 Cb 0.28 -1.54 0.10 0.00 -1.01 0.00 0.00 64.21 62.04 1f96 n SER 14 CO 0.00 0.00 0.00 1.05 -3.01 0.00 0.00 175.04 173.08 1f96 h GLU 15 N 1.96 0.35 -0.68 1.43 4.11 -2.01 -1.58 114.58 118.17 1f96 h GLU 15 Ca -0.49 -0.02 -0.01 0.00 0.07 0.00 0.00 59.36 58.90 1f96 h GLU 15 Cb 1.29 -0.08 -0.03 0.00 0.50 0.00 0.00 28.75 30.43 1f96 h GLU 15 CO 0.59 0.23 0.38 1.05 0.07 0.00 0.00 179.01 181.34 1f96 h GLU 16 N 0.36 0.94 0.03 1.06 4.11 -1.98 -0.53 114.58 118.57 1f96 h GLU 16 Ca 0.30 -0.10 -0.00 0.00 0.07 0.00 0.00 59.36 59.63 1f96 h GLU 16 Cb 0.39 -0.19 0.00 0.00 0.50 0.00 0.00 28.75 29.46 1f96 h GLU 16 CO -0.32 0.70 -0.02 0.52 0.07 0.00 0.00 179.01 179.96 1f96 h MET 17 N 0.93 -0.04 -0.80 1.06 2.86 -1.69 0.36 114.93 117.61 1f96 h MET 17 Ca 0.24 0.00 -0.05 0.00 -2.06 0.00 0.00 59.70 57.84 1f96 h MET 17 Cb 0.02 0.01 -0.04 0.00 0.06 0.00 0.00 31.60 31.65 1f96 h MET 17 CO -0.04 -0.02 0.32 -0.56 1.06 0.00 0.00 176.91 177.67 1f96 h GLN 18 N -0.05 1.19 -0.50 1.72 3.07 -1.18 0.46 115.11 119.81 1f96 h GLN 18 Ca -0.00 -0.21 -0.09 0.00 0.09 0.00 0.00 58.65 58.43 1f96 h GLN 18 Cb 0.04 -0.19 -0.02 0.00 0.08 0.00 0.00 27.48 27.39 1f96 h GLN 18 CO 0.01 0.96 -0.04 1.96 0.09 0.00 0.00 178.83 181.81 1f96 h GLN 19 N 1.16 0.92 -0.37 0.06 1.08 -0.81 -0.92 115.11 116.23 1f96 h GLN 19 Ca 0.27 -0.31 -0.10 0.00 -1.45 0.00 0.00 58.65 57.06 1f96 h GLN 19 Cb 0.21 -0.07 -0.02 0.00 -0.05 0.00 0.00 27.48 27.55 1f96 h GLN 19 CO -0.02 0.96 -0.16 0.22 -0.95 0.00 0.00 178.83 178.88 1f96 h ASP 20 N 0.78 0.68 -0.37 1.46 3.58 0.05 -0.62 116.42 121.97 1f96 h ASP 20 Ca 0.14 -0.21 -0.10 0.00 0.42 0.00 0.00 57.03 57.28 1f96 h ASP 20 Cb 0.57 -0.18 -0.01 0.00 1.72 0.00 0.00 39.33 41.43 1f96 h ASP 20 CO 0.03 0.85 -0.14 -1.28 -2.88 0.00 0.00 179.24 175.82 1f96 h SER 21 N 0.61 0.77 -0.18 2.28 0.87 -0.70 0.62 113.55 117.82 1f96 h SER 21 Ca 0.10 -0.39 -0.01 0.00 -1.23 0.00 0.00 61.79 60.26 1f96 h SER 21 Cb 0.62 -0.21 -0.01 0.00 -0.44 0.00 0.00 62.40 62.36 1f96 h SER 21 CO 0.04 0.98 0.07 0.58 -0.53 0.00 0.00 176.83 177.97 1f96 h VAL 22 N 0.55 1.17 -0.32 2.23 2.07 -0.95 0.64 116.25 121.65 1f96 h VAL 22 Ca 0.09 -0.52 -0.08 0.00 0.82 0.00 0.00 66.70 67.01 1f96 h VAL 22 Cb 0.67 1.18 -0.01 0.00 -1.52 0.00 0.00 31.29 31.61 1f96 h VAL 22 CO 0.05 0.16 -0.12 -0.33 0.02 0.00 0.00 177.57 177.35 1f96 h GLU 23 N 0.13 0.65 -0.27 1.57 5.08 -1.08 -1.52 114.58 119.14 1f96 h GLU 23 Ca 0.06 -0.27 -0.04 0.00 -1.00 0.00 0.00 59.36 58.10 1f96 h GLU 23 Cb 0.20 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.40 1f96 h GLU 23 CO -0.00 0.85 -0.03 0.00 -1.00 0.00 0.00 179.01 178.83 1f96 h ALA 25 N 1.58 0.66 -0.25 0.00 0.00 0.54 -1.88 119.26 119.90 1f96 h ALA 25 Ca 0.09 -0.43 0.03 0.00 0.00 0.00 0.00 54.91 54.59 1f96 h ALA 25 Cb 0.31 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.94 1f96 h ALA 25 CO 0.01 0.67 0.07 1.15 0.00 0.00 0.00 179.25 181.16 1f96 h THR 26 N 0.75 0.92 -0.59 0.00 2.02 -0.62 -0.84 112.91 114.54 1f96 h THR 26 Ca 0.07 -0.06 -0.01 0.00 0.77 0.00 0.00 66.41 67.18 1f96 h THR 26 Cb 0.91 0.72 -0.03 0.00 -1.74 0.00 0.00 68.15 68.02 1f96 h THR 26 CO 0.08 0.03 0.32 1.56 0.37 0.00 0.00 175.52 177.89 1f96 h GLN 27 N 0.18 0.81 -0.95 6.66 1.08 -1.34 -1.75 115.11 119.79 1f96 h GLN 27 Ca 0.11 -0.08 0.07 0.00 -1.45 0.00 0.00 58.65 57.30 1f96 h GLN 27 Cb 0.09 -0.17 -0.06 0.00 -0.05 0.00 0.00 27.48 27.29 1f96 h GLN 27 CO -0.13 0.59 0.62 0.00 -0.95 0.00 0.00 178.83 178.96 1f96 h ALA 28 N 1.54 1.48 -0.16 3.87 0.00 -0.33 0.92 119.26 126.58 1f96 h ALA 28 Ca 0.21 -0.02 -0.07 0.00 0.00 0.00 0.00 54.91 55.03 1f96 h ALA 28 Cb 0.02 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 17.53 1f96 h ALA 28 CO -0.03 0.37 -0.18 -0.07 0.00 0.00 0.00 179.25 179.34 1f96 h LEU 29 N 1.08 0.43 -0.88 0.00 3.38 -0.50 2.61 115.31 121.43 1f96 h LEU 29 Ca 0.42 -0.49 -0.11 0.00 0.09 0.00 0.00 57.88 57.78 1f96 h LEU 29 Cb 0.22 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.84 1f96 h LEU 29 CO -0.17 0.84 -0.39 -0.33 0.09 0.00 0.00 178.44 178.48 1f96 h GLU 30 N 0.03 0.35 0.09 1.13 5.08 -0.96 -1.39 114.58 118.91 1f96 h GLU 30 Ca 0.02 -0.16 -0.34 0.00 -1.00 0.00 0.00 59.36 57.87 1f96 h GLU 30 Cb 0.72 -0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.94 1f96 h GLU 30 CO 0.04 0.69 -1.92 1.63 -1.00 0.00 0.00 179.01 178.45 1f96 n LYS 31 N -4.04 0.72 -3.53 2.33 5.02 0.31 -4.69 118.16 114.29 1f96 n LYS 31 Ca -0.01 0.27 -0.28 0.00 -2.02 0.00 0.00 58.31 56.26 1f96 n LYS 31 Cb 0.48 -1.73 -0.11 0.00 -0.02 0.00 0.00 35.03 33.64 1f96 n LYS 31 CO 0.00 0.00 0.00 0.71 -0.52 0.00 0.00 177.40 177.59 1f96 s TYR 32 N -2.57 1.40 -0.57 2.13 1.51 0.88 -4.97 117.35 115.16 1f96 s TYR 32 Ca -0.17 -2.22 0.00 0.00 -1.01 0.00 0.00 57.07 53.66 1f96 s TYR 32 Cb 0.07 -1.30 0.00 0.00 -0.11 0.00 0.00 41.96 40.62 1f96 s TYR 32 CO 0.79 -0.79 0.27 0.09 -1.11 0.00 0.00 175.55 174.80 1f96 n ASN 33 N 3.29 0.71 -4.37 2.29 4.13 -0.53 -3.87 115.26 116.91 1f96 n ASN 33 Ca 0.19 -0.76 -0.33 0.00 1.68 0.00 0.00 54.58 55.35 1f96 n ASN 33 Cb 0.40 -0.19 -0.14 0.00 -1.54 0.00 0.00 39.78 38.31 1f96 n ASN 33 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 1f96 s ILE 34 N -0.31 2.97 0.16 2.41 1.01 -1.26 -5.03 121.20 121.15 1f96 s ILE 34 Ca 0.00 -0.70 -0.20 0.00 0.00 0.00 0.00 60.65 59.74 1f96 s ILE 34 Cb 0.00 -2.22 0.06 0.00 0.01 0.00 0.00 42.46 40.31 1f96 s ILE 34 CO 0.00 0.54 1.64 -0.33 0.00 0.00 0.00 174.94 176.79 1f96 h GLU 35 N 6.49 -0.15 0.60 2.79 5.08 -1.89 -1.52 114.58 125.98 1f96 h GLU 35 Ca -0.28 0.01 -0.03 0.00 -1.00 0.00 0.00 59.36 58.06 1f96 h GLU 35 Cb 1.21 0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.49 1f96 h GLU 35 CO 0.54 -0.10 -0.31 -0.22 -1.00 0.00 0.00 179.01 177.92 1f96 h LYS 36 N -0.15 -0.81 -0.83 2.33 3.64 -1.94 -3.04 116.57 115.76 1f96 h LYS 36 Ca 0.16 0.06 0.16 0.00 -1.27 0.00 0.00 60.65 59.76 1f96 h LYS 36 Cb 0.41 0.18 -0.10 0.00 -0.41 0.00 0.00 32.23 32.31 1f96 h LYS 36 CO -0.41 -0.54 0.38 -0.44 -2.27 0.00 0.00 179.45 176.17 1f96 h ASP 37 N -0.84 0.40 -0.38 4.20 3.32 -1.84 -1.81 116.42 119.46 1f96 h ASP 37 Ca -0.08 0.11 0.08 0.00 0.02 0.00 0.00 57.03 57.16 1f96 h ASP 37 Cb 0.66 0.06 -0.09 0.00 0.22 0.00 0.00 39.33 40.18 1f96 h ASP 37 CO 0.12 0.14 -0.28 0.40 -1.72 0.00 0.00 179.24 177.89 1f96 h ILE 38 N 0.52 0.30 0.00 0.35 2.04 -1.17 0.60 117.51 120.14 1f96 h ILE 38 Ca 0.47 0.00 -0.05 0.00 1.00 0.00 0.00 64.86 66.28 1f96 h ILE 38 Cb 0.73 0.30 -0.01 0.00 -0.74 0.00 0.00 36.82 37.10 1f96 h ILE 38 CO -0.41 0.00 -0.24 0.00 0.00 0.00 0.00 178.15 177.50 1f96 h ALA 39 N 0.88 1.42 0.58 1.87 0.00 -1.34 -2.43 119.26 120.24 1f96 h ALA 39 Ca 0.18 -0.22 -0.03 0.00 0.00 0.00 0.00 54.91 54.84 1f96 h ALA 39 Cb 0.50 -0.04 0.01 0.00 0.00 0.00 0.00 17.79 18.26 1f96 h ALA 39 CO -0.51 0.30 -0.28 0.00 0.00 0.00 0.00 179.25 178.76 1f96 h ALA 40 N 1.76 -0.82 -0.23 0.00 0.00 -0.22 -2.12 119.26 117.63 1f96 h ALA 40 Ca -0.00 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.72 1f96 h ALA 40 Cb 0.48 0.30 -0.01 0.00 0.00 0.00 0.00 17.79 18.56 1f96 h ALA 40 CO 0.03 -0.77 0.10 1.12 0.00 0.00 0.00 179.25 179.73 1f96 h HIS 41 N -1.14 0.35 -0.46 0.00 2.07 -1.34 -2.54 115.15 112.09 1f96 h HIS 41 Ca -0.08 -0.03 0.03 0.00 -2.85 0.00 0.00 60.37 57.45 1f96 h HIS 41 Cb 0.60 -0.11 -0.04 0.00 2.57 0.00 0.00 27.41 30.43 1f96 h HIS 41 CO 0.01 0.37 0.24 0.82 -3.07 0.00 0.00 177.93 176.30 1f96 h ILE 42 N 0.23 0.98 0.05 6.12 2.04 -1.56 -2.04 117.51 123.33 1f96 h ILE 42 Ca 0.08 -0.16 0.01 0.00 1.00 0.00 0.00 64.86 65.78 1f96 h ILE 42 Cb 0.17 0.46 -0.01 0.00 -0.74 0.00 0.00 36.82 36.70 1f96 h ILE 42 CO -0.01 0.09 -0.07 0.50 0.00 0.00 0.00 178.15 178.66 1f96 h LYS 43 N 0.48 -0.14 -0.69 2.37 3.11 -1.31 -2.46 116.57 117.93 1f96 h LYS 43 Ca 0.20 0.01 0.10 0.00 -2.81 0.00 0.00 60.65 58.14 1f96 h LYS 43 Cb 0.09 0.03 -0.07 0.00 -1.00 0.00 0.00 32.23 31.27 1f96 h LYS 43 CO -0.13 -0.09 0.32 0.87 -2.81 0.00 0.00 179.45 177.62 1f96 h LYS 44 N -0.14 0.53 -0.08 1.90 1.57 -1.21 0.27 116.57 119.41 1f96 h LYS 44 Ca 0.01 -0.03 0.02 0.00 -1.87 0.00 0.00 60.65 58.78 1f96 h LYS 44 Cb 0.15 -0.12 -0.03 0.00 0.08 0.00 0.00 32.23 32.31 1f96 h LYS 44 CO -0.03 0.35 -0.07 0.93 -0.57 0.00 0.00 179.45 180.06 1f96 h GLU 45 N 0.55 -0.08 -0.36 3.15 4.39 -1.09 -0.81 114.58 120.32 1f96 h GLU 45 Ca 0.35 0.01 -0.06 0.00 0.34 0.00 0.00 59.36 59.99 1f96 h GLU 45 Cb 0.39 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.05 1f96 h GLU 45 CO -0.29 -0.05 -0.01 0.74 -1.16 0.00 0.00 179.01 178.24 1f96 h PHE 46 N -0.08 0.71 -0.87 4.33 0.04 -0.95 -0.26 116.94 119.86 1f96 h PHE 46 Ca 0.06 -0.13 0.12 0.00 2.80 0.00 0.00 57.97 60.82 1f96 h PHE 46 Cb 0.16 -0.18 -0.08 0.00 2.20 0.00 0.00 35.95 38.05 1f96 h PHE 46 CO -0.18 0.76 0.49 0.22 -0.60 0.00 0.00 178.31 179.00 1f96 h ASP 47 N 0.46 0.68 0.04 2.17 1.82 -0.23 0.45 116.42 121.81 1f96 h ASP 47 Ca 0.10 0.06 -0.21 0.00 -0.39 0.00 0.00 57.03 56.60 1f96 h ASP 47 Cb 0.48 -0.06 0.02 0.00 0.68 0.00 0.00 39.33 40.44 1f96 h ASP 47 CO 0.02 0.35 -0.84 0.50 -1.61 0.00 0.00 179.24 177.67 1f96 h LYS 48 N 0.78 0.50 0.00 0.28 1.63 -1.02 -2.24 116.57 116.50 1f96 h LYS 48 Ca 0.44 -0.59 0.00 0.00 -0.85 0.00 0.00 60.65 59.65 1f96 h LYS 48 Cb 0.48 0.18 0.00 0.00 -0.60 0.00 0.00 32.23 32.29 1f96 h LYS 48 CO -0.29 1.22 0.00 1.63 -3.45 0.00 0.00 179.45 178.56 1f96 n LYS 49 N -4.05 0.00 0.12 1.90 5.02 -0.12 -4.28 118.16 116.75 1f96 n LYS 49 Ca -0.12 0.50 0.12 0.00 -2.02 0.00 0.00 58.31 56.79 1f96 n LYS 49 Cb 0.79 -1.02 0.46 0.00 -0.02 0.00 0.00 35.03 35.24 1f96 n LYS 49 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1f96 n TYR 50 N -1.99 0.83 0.00 2.13 4.02 0.15 -5.01 117.16 117.28 1f96 n TYR 50 Ca 0.00 0.30 0.00 0.00 -0.01 0.00 0.00 57.90 58.19 1f96 n TYR 50 Cb 0.00 -0.98 0.00 0.00 -0.02 0.00 0.00 39.34 38.34 1f96 n TYR 50 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 176.86 175.94 1f96 n ASN 51 N -2.23 -0.13 -4.60 7.72 4.13 -0.47 -4.98 115.26 114.69 1f96 n ASN 51 Ca 0.03 0.00 -0.28 0.00 1.68 0.00 0.00 54.58 56.01 1f96 n ASN 51 Cb 0.29 0.36 0.20 0.00 -1.54 0.00 0.00 39.78 39.10 1f96 n ASN 51 CO 0.00 0.00 0.00 -2.16 0.28 0.00 0.00 177.26 175.38 1f96 s PRO 52 N -4.50 -0.07 -0.16 3.52 0.04 -0.88 -4.47 135.00 128.48 1f96 s PRO 52 Ca 0.00 0.54 -0.01 0.00 0.04 0.00 0.00 61.00 61.57 1f96 s PRO 52 Cb 0.00 -1.68 -0.01 0.00 0.04 0.00 0.00 34.50 32.85 1f96 s PRO 52 CO 0.00 -3.08 -0.11 -0.08 0.04 0.00 0.00 177.00 173.77 1f96 s THR 53 N -2.84 3.02 -0.15 1.26 -1.32 -0.90 -4.74 115.64 109.97 1f96 s THR 53 Ca 0.66 -0.65 -0.09 0.00 -1.21 0.00 0.00 61.69 60.40 1f96 s THR 53 Cb -0.20 -2.30 -0.05 0.00 -1.51 0.00 0.00 72.50 68.45 1f96 s THR 53 CO 0.59 0.50 0.17 0.26 -2.21 0.00 0.00 174.62 173.93 1f96 s TRP 54 N 0.78 3.52 -0.09 9.09 0.52 -1.26 0.48 118.94 131.97 1f96 s TRP 54 Ca -0.05 0.50 0.02 0.00 0.02 0.00 0.00 56.10 56.59 1f96 s TRP 54 Cb -0.15 -2.09 -0.02 0.00 -1.15 0.00 0.00 33.47 30.06 1f96 s TRP 54 CO 0.01 0.51 -0.15 -1.01 0.02 0.00 0.00 176.95 176.33 1f96 s HIS 55 N -0.36 2.72 0.00 -1.98 3.76 0.73 -4.95 115.29 115.21 1f96 s HIS 55 Ca 0.13 -0.50 0.01 0.00 -0.15 0.00 0.00 55.06 54.55 1f96 s HIS 55 Cb -0.12 -1.74 -0.00 0.00 1.11 0.00 0.00 32.58 31.83 1f96 s HIS 55 CO 0.02 -0.08 -0.03 0.00 -0.85 0.00 0.00 174.74 173.80 1f96 s ILE 57 N -0.17 0.92 -0.21 0.00 1.09 -0.73 -4.89 121.20 117.21 1f96 s ILE 57 Ca 0.00 -1.31 -0.15 0.00 -1.10 0.00 0.00 60.65 58.09 1f96 s ILE 57 Cb -0.02 -1.00 0.06 0.00 -1.06 0.00 0.00 42.46 40.44 1f96 s ILE 57 CO -0.00 -0.34 0.53 -0.69 -0.10 0.00 0.00 174.94 174.34 1f96 s VAL 58 N -1.54 -0.01 0.00 2.92 1.01 -1.26 -0.68 120.40 120.84 1f96 s VAL 58 Ca -0.03 0.03 0.00 0.00 0.00 0.00 0.00 61.98 61.98 1f96 s VAL 58 Cb -0.09 -0.76 0.00 0.00 0.00 0.00 0.00 36.38 35.53 1f96 s VAL 58 CO 0.01 0.01 0.00 0.61 0.00 0.00 0.00 175.10 175.74 1f96 n GLY 59 N 3.65 0.70 1.38 4.51 0.00 -0.84 -4.65 105.19 109.93 1f96 n GLY 59 Ca -0.18 0.22 -0.00 0.00 0.00 0.00 0.00 46.02 46.05 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 0.08 0.00 1.61 1.85 -1.26 -0.24 116.66 118.70 1f96 n ARG 60 Ca 0.00 -0.09 0.00 0.00 -1.00 0.00 0.00 57.85 56.76 1f96 n ARG 60 Cb 0.00 0.12 0.00 0.00 -1.05 0.00 0.00 32.46 31.53 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 -0.09 0.00 -3.64 2.89 4.05 -1.26 -5.00 115.26 112.20 1f96 n ASN 61 Ca -0.01 0.00 -0.06 0.00 0.45 0.00 0.00 54.58 54.96 1f96 n ASN 61 Cb 0.48 0.00 -0.07 0.00 1.23 0.00 0.00 39.78 41.42 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 -0.40 -0.05 1.20 -0.71 -1.26 -5.16 117.98 111.60 1f96 s PHE 62 Ca 0.00 0.92 -0.06 0.00 -1.04 0.00 0.00 56.93 56.75 1f96 s PHE 62 Cb 0.00 0.36 -0.04 0.00 -1.21 0.00 0.00 43.02 42.13 1f96 s PHE 62 CO 0.00 -0.20 0.19 0.20 -1.34 0.00 0.00 175.22 174.08 1f96 s GLY 63 N 0.53 2.20 -0.05 1.99 0.00 -1.26 -5.10 107.32 105.62 1f96 s GLY 63 Ca 0.00 -0.65 -0.29 0.00 0.00 0.00 0.00 44.72 43.77 1f96 s GLY 63 CO -0.10 -0.46 0.65 -0.56 0.00 0.00 0.00 173.10 172.62 1f96 s SER 64 N -1.52 -0.62 -0.04 1.64 0.01 -1.26 -5.16 113.70 106.75 1f96 s SER 64 Ca 0.23 0.69 0.04 0.00 1.31 0.00 0.00 55.95 58.22 1f96 s SER 64 Cb -0.13 0.55 -0.00 0.00 0.21 0.00 0.00 66.02 66.65 1f96 s SER 64 CO 0.12 -0.58 -0.17 -0.47 0.41 0.00 0.00 173.24 172.55 1f96 s TYR 65 N -1.14 1.71 0.18 2.43 6.14 -1.26 -5.14 117.35 120.26 1f96 s TYR 65 Ca -0.11 -0.48 -0.16 0.00 0.64 0.00 0.00 57.07 56.96 1f96 s TYR 65 Cb -0.01 -1.15 0.02 0.00 0.42 0.00 0.00 41.96 41.25 1f96 s TYR 65 CO 0.09 -0.16 0.48 0.08 0.64 0.00 0.00 175.55 176.68 1f96 s VAL 66 N 0.01 0.04 0.18 3.14 1.01 -1.26 -5.18 120.40 118.34 1f96 s VAL 66 Ca -0.03 -0.83 0.10 0.00 0.00 0.00 0.00 61.98 61.22 1f96 s VAL 66 Cb -0.11 -1.56 -0.04 0.00 0.00 0.00 0.00 36.38 34.67 1f96 s VAL 66 CO 0.02 -0.16 -0.17 -0.89 0.00 0.00 0.00 175.10 173.89 1f96 s THR 67 N -3.88 2.75 -0.23 3.92 2.01 -1.26 -5.14 115.64 113.82 1f96 s THR 67 Ca 0.09 -1.81 -0.27 0.00 0.31 0.00 0.00 61.69 60.02 1f96 s THR 67 Cb -0.00 -2.33 0.10 0.00 0.01 0.00 0.00 72.50 70.27 1f96 s THR 67 CO -0.04 -0.08 0.86 -1.38 -0.69 0.00 0.00 174.62 173.29 1f96 s HIS 68 N -1.60 -0.61 0.50 4.92 -3.43 -1.26 -4.93 115.29 108.88 1f96 s HIS 68 Ca 0.22 1.38 -0.23 0.00 -0.80 0.00 0.00 55.06 55.63 1f96 s HIS 68 Cb -0.09 0.34 -0.07 0.00 -1.43 0.00 0.00 32.58 31.34 1f96 s HIS 68 CO 0.12 -0.36 1.33 -1.91 -2.00 0.00 0.00 174.74 171.92 1f96 n GLU 69 N 2.02 1.82 -1.57 -0.38 2.13 -1.23 -4.93 120.64 118.50 1f96 n GLU 69 Ca -0.14 0.66 -0.37 0.00 0.66 0.00 0.00 57.16 57.97 1f96 n GLU 69 Cb 0.56 -2.52 0.06 0.00 0.27 0.00 0.00 31.44 29.81 1f96 n GLU 69 CO 0.00 0.00 0.00 0.25 -0.41 0.00 0.00 177.13 176.97 1f96 n THR 70 N -0.72 3.65 -3.31 6.31 -2.24 -1.26 -2.69 114.28 114.02 1f96 n THR 70 Ca 0.09 -0.48 -0.21 0.00 -2.27 0.00 0.00 64.05 61.18 1f96 n THR 70 Cb 0.43 -1.13 0.06 0.00 -2.10 0.00 0.00 70.33 67.58 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 -1.21 -6.26 -2.74 -0.78 4.76 -1.26 -4.92 118.16 105.75 1f96 n LYS 71 Ca 0.14 0.75 -0.09 0.00 -2.87 0.00 0.00 58.31 56.25 1f96 n LYS 71 Cb 0.48 -5.48 0.09 0.00 -1.84 0.00 0.00 35.03 28.28 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 -4.62 -2.51 -3.68 2.13 8.25 -1.06 -4.70 115.22 109.04 1f96 n HIS 72 Ca -0.02 -2.17 -0.14 0.00 -0.26 0.00 0.00 57.72 55.13 1f96 n HIS 72 Cb 0.57 1.48 -0.08 0.00 1.12 0.00 0.00 29.99 33.07 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 0.03 -0.61 -0.25 4.41 5.36 -0.92 -2.69 117.98 123.31 1f96 s PHE 73 Ca 0.23 1.47 -0.26 0.00 -0.96 0.00 0.00 56.93 57.41 1f96 s PHE 73 Cb 0.33 0.22 0.10 0.00 -0.34 0.00 0.00 43.02 43.33 1f96 s PHE 73 CO -0.06 -0.31 0.92 -1.50 -1.46 0.00 0.00 175.22 172.80 1f96 s ILE 74 N 0.21 0.00 -0.01 3.12 2.07 -0.38 0.72 121.20 126.93 1f96 s ILE 74 Ca -0.01 0.00 0.00 0.00 -1.41 0.00 0.00 60.65 59.23 1f96 s ILE 74 Cb -0.04 -1.00 0.01 0.00 0.13 0.00 0.00 42.46 41.56 1f96 s ILE 74 CO 0.01 0.00 0.01 -0.47 -1.91 0.00 0.00 174.94 172.58 1f96 s TYR 75 N 0.03 0.03 -0.28 3.50 6.14 -1.23 -1.76 117.35 123.79 1f96 s TYR 75 Ca 0.01 0.04 -0.24 0.00 0.64 0.00 0.00 57.07 57.52 1f96 s TYR 75 Cb -0.04 -0.11 0.10 0.00 0.42 0.00 0.00 41.96 42.33 1f96 s TYR 75 CO -0.02 -0.04 0.90 -0.59 0.64 0.00 0.00 175.55 176.44 1f96 s PHE 76 N 0.41 -0.62 0.50 4.97 -0.12 -0.46 -0.55 117.98 122.11 1f96 s PHE 76 Ca -0.03 1.49 -0.18 0.00 -0.05 0.00 0.00 56.93 58.16 1f96 s PHE 76 Cb -0.05 0.34 -0.08 0.00 -0.63 0.00 0.00 43.02 42.59 1f96 s PHE 76 CO -0.01 -0.30 0.98 0.71 -0.05 0.00 0.00 175.22 176.55 1f96 s TYR 77 N 0.39 3.37 -0.26 3.49 2.02 -0.01 -1.38 117.35 124.96 1f96 s TYR 77 Ca 0.01 1.51 -0.16 0.00 -0.37 0.00 0.00 57.07 58.06 1f96 s TYR 77 Cb -0.05 -2.83 0.07 0.00 -0.40 0.00 0.00 41.96 38.76 1f96 s TYR 77 CO -0.04 -0.37 0.65 -1.17 -1.57 0.00 0.00 175.55 173.04 1f96 s LEU 78 N -3.86 -0.78 0.00 -1.29 2.96 -0.80 -0.77 118.68 114.14 1f96 s LEU 78 Ca 0.60 1.41 0.00 0.00 -0.22 0.00 0.00 54.13 55.92 1f96 s LEU 78 Cb -0.10 2.24 0.00 0.00 0.50 0.00 0.00 46.19 48.83 1f96 s LEU 78 CO 0.27 -0.23 0.00 0.61 -1.32 0.00 0.00 176.35 175.68 1f96 n GLY 79 N 4.06 0.49 0.00 7.98 0.00 -1.26 -1.69 105.19 114.76 1f96 n GLY 79 Ca -0.19 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 45.82 1f96 n GLY 79 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1f96 n GLN 80 N 0.00 0.00 -3.64 1.61 10.64 -1.26 -5.15 117.38 119.58 1f96 n GLN 80 Ca 0.00 0.00 -0.12 0.00 -1.83 0.00 0.00 57.00 55.05 1f96 n GLN 80 Cb 0.00 0.00 -0.07 0.00 -0.86 0.00 0.00 30.24 29.31 1f96 n GLN 80 CO 0.00 0.00 0.00 0.14 -1.83 0.00 0.00 177.06 175.37 1f96 s VAL 81 N 0.00 -0.00 0.27 -0.39 -7.23 -0.68 -4.87 120.40 107.49 1f96 s VAL 81 Ca 0.00 0.00 -0.29 0.00 -1.81 0.00 0.00 61.98 59.88 1f96 s VAL 81 Cb 0.00 -0.95 -0.09 0.00 0.56 0.00 0.00 36.38 35.90 1f96 s VAL 81 CO 0.00 0.00 1.25 0.00 -0.31 0.00 0.00 175.10 176.04 1f96 s ALA 82 N 0.67 3.48 -0.08 1.32 0.00 0.67 -1.90 121.76 125.92 1f96 s ALA 82 Ca -0.02 1.11 0.05 0.00 0.00 0.00 0.00 51.96 53.09 1f96 s ALA 82 Cb -0.05 -3.44 -0.00 0.00 0.00 0.00 0.00 23.12 19.63 1f96 s ALA 82 CO -0.04 -0.48 -0.23 0.42 0.00 0.00 0.00 175.76 175.44 1f96 s ILE 83 N -0.68 1.93 -0.01 0.00 1.01 -0.48 -1.99 121.20 120.98 1f96 s ILE 83 Ca 0.51 -0.97 0.05 0.00 0.00 0.00 0.00 60.65 60.23 1f96 s ILE 83 Cb -0.36 -1.66 -0.01 0.00 0.01 0.00 0.00 42.46 40.44 1f96 s ILE 83 CO 0.44 0.53 -0.15 -0.22 0.00 0.00 0.00 174.94 175.55 1f96 s LEU 84 N 0.17 2.02 -0.17 2.97 2.96 0.14 -1.36 118.68 125.41 1f96 s LEU 84 Ca -0.12 -0.27 -0.15 0.00 -0.22 0.00 0.00 54.13 53.37 1f96 s LEU 84 Cb -0.16 -0.76 0.04 0.00 0.50 0.00 0.00 46.19 45.81 1f96 s LEU 84 CO 0.06 0.18 0.45 -0.22 -1.32 0.00 0.00 176.35 175.50 1f96 s LEU 85 N -0.33 0.26 -0.29 -0.68 2.96 -0.72 -1.76 118.68 118.11 1f96 s LEU 85 Ca 0.05 0.90 -0.19 0.00 -0.22 0.00 0.00 54.13 54.67 1f96 s LEU 85 Cb -0.06 1.52 0.16 0.00 0.50 0.00 0.00 46.19 48.32 1f96 s LEU 85 CO -0.00 -0.16 1.12 0.72 -1.32 0.00 0.00 176.35 176.71 1f96 s PHE 86 N 0.33 -0.36 0.09 5.38 -0.71 -0.68 -1.26 117.98 120.78 1f96 s PHE 86 Ca -0.01 0.77 0.02 0.00 -1.04 0.00 0.00 56.93 56.67 1f96 s PHE 86 Cb -0.03 0.30 -0.04 0.00 -1.21 0.00 0.00 43.02 42.04 1f96 s PHE 86 CO -0.01 -0.18 0.17 -1.59 -1.34 0.00 0.00 175.22 172.28 1f96 s LYS 87 N 0.84 3.18 -0.07 1.99 -2.85 -1.09 -0.20 119.74 121.54 1f96 s LYS 87 Ca -0.04 -0.61 0.03 0.00 -1.00 0.00 0.00 55.97 54.36 1f96 s LYS 87 Cb -0.04 -2.87 0.01 0.00 -2.06 0.00 0.00 37.83 32.87 1f96 s LYS 87 CO -0.12 0.56 -0.16 0.45 0.10 0.00 0.00 175.35 176.18 1f96 s SER 88 N -2.67 2.18 0.00 0.03 0.15 0.18 -3.53 113.70 110.04 1f96 s SER 88 Ca 0.32 -0.38 0.00 0.00 0.70 0.00 0.00 55.95 56.60 1f96 s SER 88 Cb -0.12 -0.94 0.00 0.00 -1.71 0.00 0.00 66.02 63.25 1f96 s SER 88 CO 0.25 0.09 0.49 0.61 1.20 0.00 0.00 173.24 175.88