#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 2.48 -4.09 -3.54 0.00 9.92 -1.26 -4.98 116.55 115.08 1f96 n ASP 3 Ca 0.09 -0.59 0.02 0.00 -0.53 0.00 0.00 54.79 53.78 1f96 n ASP 3 Cb 0.38 -5.04 -0.06 0.00 -0.64 0.00 0.00 41.12 35.76 1f96 n ASP 3 CO 0.00 0.00 0.00 -0.60 0.13 0.00 0.00 177.20 176.73 1f96 s ARG 4 N -5.84 0.12 0.00 -1.24 3.00 -1.06 -4.86 118.95 109.07 1f96 s ARG 4 Ca 0.28 0.23 0.00 0.00 -1.00 0.00 0.00 55.73 55.25 1f96 s ARG 4 Cb -0.13 0.06 0.00 0.00 0.00 0.00 0.00 34.95 34.89 1f96 s ARG 4 CO 0.73 -0.03 0.00 1.17 0.00 0.00 0.00 175.30 177.17 1f96 n LYS 5 N 3.63 0.00 -1.56 5.12 3.00 -1.26 -4.80 118.16 122.29 1f96 n LYS 5 Ca -0.15 0.00 -0.56 0.00 -0.00 0.00 0.00 58.31 57.61 1f96 n LYS 5 Cb 0.56 0.00 -0.07 0.00 0.00 0.00 0.00 35.03 35.52 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 -0.99 -2.13 -2.66 3.14 0.00 -1.26 -4.93 120.51 111.67 1f96 n ALA 6 Ca 0.00 0.55 -0.37 0.00 0.00 0.00 0.00 53.44 53.62 1f96 n ALA 6 Cb 0.00 -1.94 -0.06 0.00 0.00 0.00 0.00 19.45 17.45 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 0.41 5.23 0.14 0.00 -7.23 -0.17 -4.89 120.40 113.90 1f96 s VAL 7 Ca 0.88 0.61 -0.30 0.00 -1.81 0.00 0.00 61.98 61.36 1f96 s VAL 7 Cb -1.11 -3.62 -0.07 0.00 0.56 0.00 0.00 36.38 32.15 1f96 s VAL 7 CO 0.53 0.53 1.08 -0.63 -0.31 0.00 0.00 175.10 176.29 1f96 s ILE 8 N -0.58 4.06 -0.05 -0.62 1.09 -1.26 -0.81 121.20 123.03 1f96 s ILE 8 Ca 0.20 1.71 0.02 0.00 -1.10 0.00 0.00 60.65 61.48 1f96 s ILE 8 Cb -0.14 -4.09 -0.04 0.00 -1.06 0.00 0.00 42.46 37.12 1f96 s ILE 8 CO 0.08 0.26 -0.01 1.17 -0.10 0.00 0.00 174.94 176.34 1f96 n LYS 9 N 2.68 1.85 -2.71 2.79 3.00 0.93 -4.89 118.16 121.81 1f96 n LYS 9 Ca 0.03 0.01 -0.08 0.00 -0.00 0.00 0.00 58.31 58.28 1f96 n LYS 9 Cb 0.47 -1.11 0.10 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 -2.39 -1.35 -4.75 3.14 3.02 -0.69 -4.98 115.26 107.27 1f96 n ASN 10 Ca -0.08 -2.66 -0.41 0.00 -0.03 0.00 0.00 54.58 51.40 1f96 n ASN 10 Cb 0.62 0.83 0.01 0.00 -0.61 0.00 0.00 39.78 40.63 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 -0.38 1.97 -2.82 5.41 0.00 -1.26 -3.44 120.51 119.99 1f96 n ALA 11 Ca 0.01 0.30 -0.08 0.00 0.00 0.00 0.00 53.44 53.67 1f96 n ALA 11 Cb 0.82 -2.37 0.02 0.00 0.00 0.00 0.00 19.45 17.92 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 0.24 -2.83 -0.69 0.00 8.00 0.26 -4.91 116.55 116.63 1f96 n ASP 12 Ca 0.04 -3.05 0.00 0.00 0.71 0.00 0.00 54.79 52.48 1f96 n ASP 12 Cb 0.39 1.52 0.00 0.00 -0.02 0.00 0.00 41.12 43.02 1f96 n ASP 12 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04 1f96 n MET 13 N 2.25 0.00 -0.74 -1.24 2.81 -1.24 -0.61 117.12 118.35 1f96 n MET 13 Ca 0.15 0.00 -0.11 0.00 -1.81 0.00 0.00 57.70 55.92 1f96 n MET 13 Cb 0.59 0.00 0.03 0.00 -0.71 0.00 0.00 33.22 33.13 1f96 n MET 13 CO 0.00 0.00 0.00 0.43 1.51 0.00 0.00 175.97 177.91 1f96 n SER 14 N -0.94 5.85 0.00 7.83 7.64 -1.26 -4.89 113.62 127.85 1f96 n SER 14 Ca 0.00 -2.84 0.00 0.00 1.01 0.00 0.00 58.87 57.04 1f96 n SER 14 Cb 0.00 -1.03 0.00 0.00 -1.01 0.00 0.00 64.21 62.17 1f96 n SER 14 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1f96 n GLU 15 N 0.61 0.00 -0.32 1.43 1.02 -1.26 -4.17 120.64 117.94 1f96 n GLU 15 Ca 0.21 0.00 -0.02 0.00 -0.02 0.00 0.00 57.16 57.33 1f96 n GLU 15 Cb 0.59 0.00 0.10 0.00 -0.02 0.00 0.00 31.44 32.11 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 1.10 0.10 3.49 4.11 -1.99 -1.18 114.58 120.21 1f96 h GLU 16 Ca 0.00 -0.07 -0.00 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 0.73 -0.05 0.52 0.07 0.00 0.00 179.01 180.28 1f96 h MET 17 N 1.14 -0.13 -0.70 1.06 2.86 -1.94 -1.15 114.93 116.07 1f96 h MET 17 Ca 0.34 0.01 -0.01 0.00 -2.06 0.00 0.00 59.70 57.98 1f96 h MET 17 Cb -0.05 0.03 -0.03 0.00 0.06 0.00 0.00 31.60 31.60 1f96 h MET 17 CO -0.10 -0.06 0.39 -0.56 1.06 0.00 0.00 176.91 177.64 1f96 h GLN 18 N -0.16 0.96 -0.76 1.72 3.07 -1.85 -1.01 115.11 117.08 1f96 h GLN 18 Ca -0.01 -0.10 -0.02 0.00 0.09 0.00 0.00 58.65 58.61 1f96 h GLN 18 Cb 0.13 -0.19 -0.04 0.00 0.08 0.00 0.00 27.48 27.45 1f96 h GLN 18 CO 0.02 0.70 0.41 0.37 0.09 0.00 0.00 178.83 180.43 1f96 h GLN 19 N 0.97 1.06 -0.37 0.06 4.15 -0.87 0.16 115.11 120.27 1f96 h GLN 19 Ca 0.25 -0.13 -0.12 0.00 0.77 0.00 0.00 58.65 59.42 1f96 h GLN 19 Cb 0.01 -0.21 -0.01 0.00 0.21 0.00 0.00 27.48 27.48 1f96 h GLN 19 CO -0.04 0.79 -0.26 0.22 -1.93 0.00 0.00 178.83 177.61 1f96 h ASP 20 N 1.05 0.77 -0.35 -0.69 1.82 -0.56 0.11 116.42 118.57 1f96 h ASP 20 Ca 0.27 -0.29 -0.09 0.00 -0.39 0.00 0.00 57.03 56.52 1f96 h ASP 20 Cb 0.04 -0.21 -0.01 0.00 0.68 0.00 0.00 39.33 39.83 1f96 h ASP 20 CO -0.04 0.99 -0.15 0.28 -1.61 0.00 0.00 179.24 178.70 1f96 h SER 21 N 0.65 0.74 -0.28 2.28 0.02 -0.70 0.66 113.55 116.92 1f96 h SER 21 Ca 0.08 -0.40 -0.04 0.00 -0.84 0.00 0.00 61.79 60.60 1f96 h SER 21 Cb 0.77 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 63.09 1f96 h SER 21 CO 0.06 0.97 0.03 0.58 -1.14 0.00 0.00 176.83 177.34 1f96 h VAL 22 N 0.51 1.24 -0.36 2.27 2.07 -0.58 0.25 116.25 121.65 1f96 h VAL 22 Ca 0.08 -0.84 -0.11 0.00 0.82 0.00 0.00 66.70 66.65 1f96 h VAL 22 Cb 0.68 1.24 -0.01 0.00 -1.52 0.00 0.00 31.29 31.68 1f96 h VAL 22 CO 0.05 0.27 -0.21 -0.08 0.02 0.00 0.00 177.57 177.62 1f96 h GLU 23 N 0.29 0.78 -0.33 1.57 4.57 -0.93 -2.01 114.58 118.51 1f96 h GLU 23 Ca 0.08 -0.36 -0.05 0.00 -1.18 0.00 0.00 59.36 57.86 1f96 h GLU 23 Cb 0.37 -0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 28.93 1f96 h GLU 23 CO 0.01 0.98 -0.02 0.00 -1.18 0.00 0.00 179.01 178.80 1f96 h ALA 25 N 1.50 0.67 -0.49 0.00 0.00 -0.32 -2.25 119.26 118.36 1f96 h ALA 25 Ca 0.10 -0.41 0.02 0.00 0.00 0.00 0.00 54.91 54.63 1f96 h ALA 25 Cb 0.35 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 1f96 h ALA 25 CO 0.01 0.68 0.29 1.15 0.00 0.00 0.00 179.25 181.38 1f96 h THR 26 N 0.83 1.04 -0.77 0.00 2.02 -0.84 -1.67 112.91 113.52 1f96 h THR 26 Ca 0.10 -0.20 0.02 0.00 0.77 0.00 0.00 66.41 67.10 1f96 h THR 26 Cb 0.84 0.41 -0.04 0.00 -1.74 0.00 0.00 68.15 67.63 1f96 h THR 26 CO 0.07 0.11 0.50 1.56 0.37 0.00 0.00 175.52 178.13 1f96 h GLN 27 N 0.58 0.98 -0.61 6.66 4.20 -1.27 -2.10 115.11 123.54 1f96 h GLN 27 Ca 0.20 -0.06 0.11 0.00 0.06 0.00 0.00 58.65 58.96 1f96 h GLN 27 Cb 0.03 -0.22 -0.09 0.00 0.30 0.00 0.00 27.48 27.50 1f96 h GLN 27 CO -0.10 0.65 0.14 0.00 -0.67 0.00 0.00 178.83 178.85 1f96 h ALA 28 N 1.30 0.73 0.23 3.87 0.00 -0.71 0.76 119.26 125.44 1f96 h ALA 28 Ca 0.29 0.13 -0.01 0.00 0.00 0.00 0.00 54.91 55.32 1f96 h ALA 28 Cb -0.06 0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.89 1f96 h ALA 28 CO -0.08 -0.29 -0.14 -0.07 0.00 0.00 0.00 179.25 178.66 1f96 h LEU 29 N 0.28 -0.36 -1.58 0.00 3.38 -0.83 0.84 115.31 117.04 1f96 h LEU 29 Ca 0.32 0.02 -0.03 0.00 0.09 0.00 0.00 57.88 58.28 1f96 h LEU 29 Cb 0.47 0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.32 1f96 h LEU 29 CO -0.40 -0.23 -0.08 -0.33 0.09 0.00 0.00 178.44 177.49 1f96 h GLU 30 N -0.36 0.16 0.14 1.13 5.08 -0.91 -1.63 114.58 118.20 1f96 h GLU 30 Ca -0.02 -0.03 -0.29 0.00 -1.00 0.00 0.00 59.36 58.02 1f96 h GLU 30 Cb 0.30 -0.03 0.02 0.00 0.50 0.00 0.00 28.75 29.54 1f96 h GLU 30 CO 0.02 0.26 -1.26 0.87 -1.00 0.00 0.00 179.01 177.90 1f96 h LYS 31 N 0.16 0.44 0.00 2.33 1.57 0.11 -3.46 116.57 117.72 1f96 h LYS 31 Ca 0.04 -0.66 0.00 0.00 -1.87 0.00 0.00 60.65 58.16 1f96 h LYS 31 Cb 0.26 0.23 0.00 0.00 0.08 0.00 0.00 32.23 32.80 1f96 h LYS 31 CO 0.01 1.29 0.00 0.66 -0.57 0.00 0.00 179.45 180.85 1f96 n TYR 32 N -3.67 -1.72 -2.61 -1.35 4.01 0.28 -5.03 117.16 107.07 1f96 n TYR 32 Ca -0.11 0.32 -0.19 0.00 -0.16 0.00 0.00 57.90 57.76 1f96 n TYR 32 Cb 1.01 0.95 0.01 0.00 -0.31 0.00 0.00 39.34 41.00 1f96 n TYR 32 CO 0.00 0.00 0.00 -1.71 -0.46 0.00 0.00 176.86 174.69 1f96 n ASN 33 N -2.89 -5.46 -2.00 7.72 5.15 -0.57 -4.88 115.26 112.33 1f96 n ASN 33 Ca 0.00 -0.12 -0.10 0.00 -0.60 0.00 0.00 54.58 53.76 1f96 n ASN 33 Cb 0.00 -4.42 0.28 0.00 -0.53 0.00 0.00 39.78 35.11 1f96 n ASN 33 CO 0.00 0.00 0.00 -0.38 1.40 0.00 0.00 177.26 178.28 1f96 n ILE 34 N -4.18 2.98 0.00 -1.44 2.08 -1.26 -4.96 119.36 112.58 1f96 n ILE 34 Ca -0.17 -1.75 0.00 0.00 0.56 0.00 0.00 62.75 61.39 1f96 n ILE 34 Cb 0.64 -0.38 0.00 0.00 -0.75 0.00 0.00 39.64 39.15 1f96 n ILE 34 CO 0.00 0.00 0.00 -0.62 0.56 0.00 0.00 176.55 176.49 1f96 n GLU 35 N -0.42 0.00 0.24 0.38 1.02 -1.26 -3.41 120.64 117.20 1f96 n GLU 35 Ca 0.45 0.00 -0.16 0.00 -0.02 0.00 0.00 57.16 57.43 1f96 n GLU 35 Cb 1.43 0.00 -0.08 0.00 -0.02 0.00 0.00 31.44 32.77 1f96 n GLU 35 CO 0.00 0.00 0.00 -0.22 1.18 0.00 0.00 177.13 178.09 1f96 h LYS 36 N 0.00 -0.55 -0.72 3.49 3.64 -1.93 -2.82 116.57 117.69 1f96 h LYS 36 Ca 0.00 0.04 0.13 0.00 -1.27 0.00 0.00 60.65 59.54 1f96 h LYS 36 Cb 0.00 0.12 -0.05 0.00 -0.41 0.00 0.00 32.23 31.90 1f96 h LYS 36 CO 0.00 -0.36 0.48 -0.44 -2.27 0.00 0.00 179.45 176.86 1f96 h ASP 37 N -0.57 0.44 0.69 4.20 3.32 -1.96 -2.46 116.42 120.07 1f96 h ASP 37 Ca -0.05 0.02 -0.03 0.00 0.02 0.00 0.00 57.03 56.99 1f96 h ASP 37 Cb 0.44 -0.07 -0.01 0.00 0.22 0.00 0.00 39.33 39.91 1f96 h ASP 37 CO 0.08 0.24 -0.46 0.40 -1.72 0.00 0.00 179.24 177.78 1f96 h ILE 38 N 0.48 0.08 0.00 0.35 5.03 -1.78 -2.43 117.51 119.23 1f96 h ILE 38 Ca 0.35 0.00 -0.02 0.00 -0.12 0.00 0.00 64.86 65.07 1f96 h ILE 38 Cb 0.69 0.08 -0.00 0.00 -3.03 0.00 0.00 36.82 34.56 1f96 h ILE 38 CO -0.11 0.00 -0.08 0.00 -0.68 0.00 0.00 178.15 177.28 1f96 h ALA 39 N -0.94 1.52 0.52 1.87 0.00 -1.45 -2.33 119.26 118.46 1f96 h ALA 39 Ca -0.09 -0.07 -0.03 0.00 0.00 0.00 0.00 54.91 54.72 1f96 h ALA 39 Cb 0.89 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.67 1f96 h ALA 39 CO 0.07 0.10 -0.25 0.00 0.00 0.00 0.00 179.25 179.17 1f96 h ALA 40 N 1.92 -0.89 -0.18 0.00 0.00 -1.07 -2.10 119.26 116.95 1f96 h ALA 40 Ca -0.00 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 54.74 1f96 h ALA 40 Cb 0.18 0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1f96 h ALA 40 CO 0.01 -0.84 0.05 1.12 0.00 0.00 0.00 179.25 179.59 1f96 h HIS 41 N -0.92 0.29 -0.38 0.00 2.07 -1.45 -2.56 115.15 112.21 1f96 h HIS 41 Ca -0.07 -0.03 0.05 0.00 -2.85 0.00 0.00 60.37 57.47 1f96 h HIS 41 Cb 0.53 -0.08 -0.05 0.00 2.57 0.00 0.00 27.41 30.38 1f96 h HIS 41 CO 0.04 0.40 0.10 0.82 -3.07 0.00 0.00 177.93 176.22 1f96 h ILE 42 N 0.10 0.83 0.02 6.12 2.04 -1.54 -1.31 117.51 123.77 1f96 h ILE 42 Ca 0.06 -0.08 0.01 0.00 1.00 0.00 0.00 64.86 65.84 1f96 h ILE 42 Cb 0.26 0.58 -0.01 0.00 -0.74 0.00 0.00 36.82 36.91 1f96 h ILE 42 CO -0.00 0.04 -0.04 0.50 0.00 0.00 0.00 178.15 178.65 1f96 h LYS 43 N 0.23 -0.08 -0.66 2.37 3.64 -1.35 -2.44 116.57 118.28 1f96 h LYS 43 Ca 0.18 0.01 0.07 0.00 -1.27 0.00 0.00 60.65 59.64 1f96 h LYS 43 Cb 0.20 0.02 -0.06 0.00 -0.41 0.00 0.00 32.23 31.98 1f96 h LYS 43 CO -0.22 -0.06 0.33 0.87 -2.27 0.00 0.00 179.45 178.10 1f96 h LYS 44 N -0.09 0.58 -0.36 1.90 1.57 -1.14 -0.57 116.57 118.46 1f96 h LYS 44 Ca 0.01 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 58.79 1f96 h LYS 44 Cb 0.10 -0.13 -0.03 0.00 0.08 0.00 0.00 32.23 32.25 1f96 h LYS 44 CO -0.03 0.38 0.17 0.93 -0.57 0.00 0.00 179.45 180.33 1f96 h GLU 45 N 0.60 0.34 -0.42 3.15 5.08 -1.00 -1.29 114.58 121.03 1f96 h GLU 45 Ca 0.31 -0.02 -0.06 0.00 -1.00 0.00 0.00 59.36 58.59 1f96 h GLU 45 Cb 0.28 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.43 1f96 h GLU 45 CO -0.23 0.22 0.02 0.74 -1.00 0.00 0.00 179.01 178.76 1f96 h PHE 46 N 0.35 0.79 -0.74 4.33 0.04 -0.95 0.16 116.94 120.92 1f96 h PHE 46 Ca 0.16 -0.13 0.01 0.00 2.80 0.00 0.00 57.97 60.81 1f96 h PHE 46 Cb 0.08 -0.21 -0.04 0.00 2.20 0.00 0.00 35.95 37.99 1f96 h PHE 46 CO -0.11 0.78 0.49 -0.44 -0.60 0.00 0.00 178.31 178.43 1f96 h ASP 47 N 0.57 0.85 0.06 2.17 5.19 -0.86 0.38 116.42 124.78 1f96 h ASP 47 Ca 0.12 -0.02 -0.25 0.00 -0.62 0.00 0.00 57.03 56.26 1f96 h ASP 47 Cb 0.46 -0.21 0.02 0.00 0.18 0.00 0.00 39.33 39.78 1f96 h ASP 47 CO 0.02 0.61 -1.04 0.50 -3.12 0.00 0.00 179.24 176.21 1f96 h LYS 48 N 1.00 0.59 0.06 3.56 1.63 -1.16 -1.70 116.57 120.54 1f96 h LYS 48 Ca 0.27 -0.72 -0.00 0.00 -0.85 0.00 0.00 60.65 59.35 1f96 h LYS 48 Cb -0.11 0.22 0.00 0.00 -0.60 0.00 0.00 32.23 31.75 1f96 h LYS 48 CO -0.06 1.31 -0.03 0.87 -3.45 0.00 0.00 179.45 178.09 1f96 h LYS 49 N 0.19 -0.07 0.00 1.90 1.79 -0.54 -3.38 116.57 116.46 1f96 h LYS 49 Ca -0.15 0.01 0.00 0.00 -2.18 0.00 0.00 60.65 58.33 1f96 h LYS 49 Cb 1.72 0.02 0.00 0.00 -1.58 0.00 0.00 32.23 32.39 1f96 h LYS 49 CO 0.20 -0.05 0.00 1.88 -1.08 0.00 0.00 179.45 180.40 1f96 h TYR 50 N -0.53 0.00 0.00 -1.35 -1.99 -0.48 -3.50 116.97 109.12 1f96 h TYR 50 Ca -0.01 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.72 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 0.01 0.00 0.00 0.09 -0.00 0.00 0.00 178.16 178.26 1f96 n ASN 51 N -2.76 -0.19 -4.48 3.88 5.03 -0.41 -4.98 115.26 111.35 1f96 n ASN 51 Ca 0.05 0.00 -0.28 0.00 0.87 0.00 0.00 54.58 55.21 1f96 n ASN 51 Cb 0.49 0.24 0.26 0.00 -1.02 0.00 0.00 39.78 39.74 1f96 n ASN 51 CO 0.00 0.00 0.00 -2.16 -1.83 0.00 0.00 177.26 173.27 1f96 s PRO 52 N -5.00 -1.06 -0.26 3.52 0.04 -0.83 -4.52 135.00 126.89 1f96 s PRO 52 Ca 0.00 0.86 0.00 0.00 0.04 0.00 0.00 61.00 61.90 1f96 s PRO 52 Cb 0.00 -1.53 0.04 0.00 0.04 0.00 0.00 34.50 33.05 1f96 s PRO 52 CO 0.00 -3.83 -0.08 -0.08 0.04 0.00 0.00 177.00 173.05 1f96 s THR 53 N -2.43 2.55 -0.01 1.26 -1.32 -0.85 -4.73 115.64 110.12 1f96 s THR 53 Ca 0.69 -1.32 -0.21 0.00 -1.21 0.00 0.00 61.69 59.64 1f96 s THR 53 Cb -0.25 -2.38 -0.05 0.00 -1.51 0.00 0.00 72.50 68.30 1f96 s THR 53 CO 0.65 0.09 0.62 0.26 -2.21 0.00 0.00 174.62 174.02 1f96 s TRP 54 N 1.22 3.67 -0.14 9.09 0.52 -1.26 0.47 118.94 132.51 1f96 s TRP 54 Ca -0.04 1.22 -0.03 0.00 0.02 0.00 0.00 56.10 57.27 1f96 s TRP 54 Cb -0.18 -2.64 -0.03 0.00 -1.15 0.00 0.00 33.47 29.47 1f96 s TRP 54 CO -0.05 0.32 -0.04 -1.01 0.02 0.00 0.00 176.95 176.19 1f96 s HIS 55 N -0.07 3.02 0.02 -1.98 3.76 0.10 -4.90 115.29 115.24 1f96 s HIS 55 Ca 0.32 -0.23 0.01 0.00 -0.15 0.00 0.00 55.06 55.01 1f96 s HIS 55 Cb -0.18 -1.91 -0.02 0.00 1.11 0.00 0.00 32.58 31.58 1f96 s HIS 55 CO 0.18 0.04 -0.05 0.00 -0.85 0.00 0.00 174.74 174.05 1f96 s ILE 57 N -1.05 0.02 -0.15 0.00 1.01 -0.81 -4.98 121.20 115.25 1f96 s ILE 57 Ca -0.08 -0.19 -0.12 0.00 0.00 0.00 0.00 60.65 60.26 1f96 s ILE 57 Cb -0.08 -0.66 0.05 0.00 0.01 0.00 0.00 42.46 41.78 1f96 s ILE 57 CO -0.00 -0.10 0.39 -0.69 0.00 0.00 0.00 174.94 174.53 1f96 s VAL 58 N -0.58 -0.01 0.00 2.92 1.01 -1.26 0.07 120.40 122.56 1f96 s VAL 58 Ca -0.07 0.04 0.00 0.00 0.00 0.00 0.00 61.98 61.95 1f96 s VAL 58 Cb -0.04 -0.56 0.00 0.00 0.00 0.00 0.00 36.38 35.79 1f96 s VAL 58 CO 0.03 0.02 0.00 0.61 0.00 0.00 0.00 175.10 175.76 1f96 n GLY 59 N 3.43 -0.77 1.74 4.51 0.00 -0.84 -4.68 105.19 108.58 1f96 n GLY 59 Ca -0.17 0.19 -0.01 0.00 0.00 0.00 0.00 46.02 46.03 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 0.36 0.00 1.61 1.85 -1.26 -0.96 116.66 118.26 1f96 n ARG 60 Ca 0.00 -0.34 0.00 0.00 -1.00 0.00 0.00 57.85 56.51 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 -0.41 0.00 -3.65 2.89 4.05 -1.26 -5.03 115.26 111.85 1f96 n ASN 61 Ca -0.05 0.00 -0.01 0.00 0.45 0.00 0.00 54.58 54.97 1f96 n ASN 61 Cb 0.59 0.00 -0.06 0.00 1.23 0.00 0.00 39.78 41.54 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 -0.34 -0.05 1.20 -0.71 -1.26 -5.15 117.98 111.67 1f96 s PHE 62 Ca 0.00 0.69 -0.14 0.00 -1.04 0.00 0.00 56.93 56.44 1f96 s PHE 62 Cb 0.00 0.23 -0.05 0.00 -1.21 0.00 0.00 43.02 41.99 1f96 s PHE 62 CO 0.00 -0.17 0.38 0.20 -1.34 0.00 0.00 175.22 174.29 1f96 s GLY 63 N 1.10 2.40 -0.01 1.99 0.00 -1.26 -5.09 107.32 106.45 1f96 s GLY 63 Ca -0.07 -0.29 -0.07 0.00 0.00 0.00 0.00 44.72 44.29 1f96 s GLY 63 CO -0.12 0.22 0.14 -1.35 0.00 0.00 0.00 173.10 171.99 1f96 s SER 64 N -0.62 -0.03 -0.05 1.64 1.04 -1.26 -5.15 113.70 109.28 1f96 s SER 64 Ca 0.22 -0.06 0.03 0.00 0.48 0.00 0.00 55.95 56.62 1f96 s SER 64 Cb -0.15 0.24 0.00 0.00 0.10 0.00 0.00 66.02 66.21 1f96 s SER 64 CO 0.11 -0.28 -0.15 -0.47 0.98 0.00 0.00 173.24 173.43 1f96 s TYR 65 N -0.98 1.53 0.25 5.02 6.14 -1.26 -5.14 117.35 122.91 1f96 s TYR 65 Ca -0.11 -0.47 -0.17 0.00 0.64 0.00 0.00 57.07 56.96 1f96 s TYR 65 Cb -0.06 -1.06 0.01 0.00 0.42 0.00 0.00 41.96 41.27 1f96 s TYR 65 CO 0.01 -0.19 0.58 0.08 0.64 0.00 0.00 175.55 176.67 1f96 s VAL 66 N 0.24 0.01 0.07 3.14 1.01 -1.26 -5.18 120.40 118.43 1f96 s VAL 66 Ca -0.07 -1.11 0.09 0.00 0.00 0.00 0.00 61.98 60.89 1f96 s VAL 66 Cb -0.12 -1.98 -0.03 0.00 0.00 0.00 0.00 36.38 34.24 1f96 s VAL 66 CO 0.02 -0.02 -0.23 -0.89 0.00 0.00 0.00 175.10 173.98 1f96 s THR 67 N -3.95 2.42 -0.23 3.92 2.01 -1.26 -5.14 115.64 113.42 1f96 s THR 67 Ca 0.15 -1.43 -0.26 0.00 0.31 0.00 0.00 61.69 60.46 1f96 s THR 67 Cb -0.03 -2.01 0.08 0.00 0.01 0.00 0.00 72.50 70.55 1f96 s THR 67 CO 0.06 0.27 0.77 -1.38 -0.69 0.00 0.00 174.62 173.65 1f96 s HIS 68 N -0.93 -0.70 0.54 4.92 -3.43 -1.26 -4.88 115.29 109.53 1f96 s HIS 68 Ca 0.14 1.64 -0.19 0.00 -0.80 0.00 0.00 55.06 55.84 1f96 s HIS 68 Cb -0.10 0.31 -0.06 0.00 -1.43 0.00 0.00 32.58 31.30 1f96 s HIS 68 CO 0.05 -0.39 1.10 -1.83 -2.00 0.00 0.00 174.74 171.67 1f96 s GLU 69 N 0.07 3.44 0.68 -0.38 -1.05 -1.26 -4.99 118.70 115.21 1f96 s GLU 69 Ca -0.01 1.52 -0.17 0.00 -0.15 0.00 0.00 54.97 56.16 1f96 s GLU 69 Cb -0.04 -2.03 0.00 0.00 -0.44 0.00 0.00 34.13 31.63 1f96 s GLU 69 CO 0.01 -0.76 1.19 0.25 0.95 0.00 0.00 175.26 176.89 1f96 n THR 70 N -1.31 3.97 -3.20 1.83 -2.24 -1.26 -3.01 114.28 109.06 1f96 n THR 70 Ca 0.11 -0.43 -0.19 0.00 -2.27 0.00 0.00 64.05 61.27 1f96 n THR 70 Cb 0.51 -1.34 0.05 0.00 -2.10 0.00 0.00 70.33 67.46 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 -2.04 -5.58 -2.69 -0.78 4.76 -1.26 -4.91 118.16 105.66 1f96 n LYS 71 Ca 0.15 0.70 -0.06 0.00 -2.87 0.00 0.00 58.31 56.22 1f96 n LYS 71 Cb 0.49 -5.24 0.09 0.00 -1.84 0.00 0.00 35.03 28.52 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 -4.44 -1.98 -3.56 2.13 8.25 -0.77 -4.67 115.22 110.18 1f96 n HIS 72 Ca -0.03 -1.63 -0.15 0.00 -0.26 0.00 0.00 57.72 55.66 1f96 n HIS 72 Cb 0.57 1.49 -0.06 0.00 1.12 0.00 0.00 29.99 33.11 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 0.17 -0.59 -0.26 4.41 2.19 0.22 -3.01 117.98 121.11 1f96 s PHE 73 Ca 0.18 1.15 -0.26 0.00 0.33 0.00 0.00 56.93 58.33 1f96 s PHE 73 Cb 0.30 0.39 0.10 0.00 -1.31 0.00 0.00 43.02 42.50 1f96 s PHE 73 CO -0.08 -0.47 0.91 -1.50 1.83 0.00 0.00 175.22 175.91 1f96 s ILE 74 N -0.77 0.00 -0.03 3.12 2.07 0.08 0.92 121.20 126.60 1f96 s ILE 74 Ca -0.06 0.00 0.01 0.00 -1.41 0.00 0.00 60.65 59.19 1f96 s ILE 74 Cb -0.01 -1.00 0.02 0.00 0.13 0.00 0.00 42.46 41.60 1f96 s ILE 74 CO 0.05 0.00 -0.01 -0.47 -1.91 0.00 0.00 174.94 172.60 1f96 s TYR 75 N 0.14 0.33 -0.25 3.50 5.04 -1.22 -1.71 117.35 123.17 1f96 s TYR 75 Ca 0.01 -0.02 -0.26 0.00 -2.44 0.00 0.00 57.07 54.37 1f96 s TYR 75 Cb -0.05 -0.38 0.07 0.00 0.35 0.00 0.00 41.96 41.96 1f96 s TYR 75 CO -0.03 -0.11 0.74 -0.59 -1.34 0.00 0.00 175.55 174.22 1f96 s PHE 76 N 0.81 -0.75 0.45 4.97 -0.12 -0.75 -0.05 117.98 122.54 1f96 s PHE 76 Ca -0.08 1.79 -0.21 0.00 -0.05 0.00 0.00 56.93 58.38 1f96 s PHE 76 Cb -0.11 0.29 -0.10 0.00 -0.63 0.00 0.00 43.02 42.47 1f96 s PHE 76 CO -0.01 -0.39 0.99 0.71 -0.05 0.00 0.00 175.22 176.47 1f96 s TYR 77 N 0.21 3.18 -0.28 3.49 1.51 0.01 -1.26 117.35 124.20 1f96 s TYR 77 Ca -0.01 1.60 -0.25 0.00 -1.01 0.00 0.00 57.07 57.40 1f96 s TYR 77 Cb -0.04 -2.96 0.14 0.00 -0.11 0.00 0.00 41.96 38.98 1f96 s TYR 77 CO 0.01 -0.44 1.11 -1.17 -1.11 0.00 0.00 175.55 173.95 1f96 s LEU 78 N -3.27 -0.37 -1.47 -1.29 2.96 0.13 -1.00 118.68 114.37 1f96 s LEU 78 Ca 0.64 0.70 -0.11 0.00 -0.22 0.00 0.00 54.13 55.14 1f96 s LEU 78 Cb -0.13 1.74 0.06 0.00 0.50 0.00 0.00 46.19 48.36 1f96 s LEU 78 CO 0.17 -0.14 0.98 0.61 -1.32 0.00 0.00 176.35 176.65 1f96 n GLY 79 N 2.01 -0.47 3.20 7.98 0.00 -1.26 -1.06 105.19 115.59 1f96 n GLY 79 Ca -0.12 0.19 -0.23 0.00 0.00 0.00 0.00 46.02 45.86 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 -4.68 -4.96 -3.64 1.61 6.02 -1.26 -4.96 117.38 105.51 1f96 n GLN 80 Ca -0.02 0.80 -0.10 0.00 -0.01 0.00 0.00 57.00 57.67 1f96 n GLN 80 Cb 0.55 -5.65 -0.07 0.00 1.02 0.00 0.00 30.24 26.09 1f96 n GLN 80 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 177.06 176.19 1f96 s VAL 81 N -3.15 -0.00 0.07 5.09 -7.23 -0.22 -4.88 120.40 110.07 1f96 s VAL 81 Ca 0.37 0.01 -0.31 0.00 -1.81 0.00 0.00 61.98 60.24 1f96 s VAL 81 Cb -0.17 -0.96 -0.06 0.00 0.56 0.00 0.00 36.38 35.74 1f96 s VAL 81 CO 0.46 0.00 1.25 0.00 -0.31 0.00 0.00 175.10 176.50 1f96 s ALA 82 N 1.19 3.44 -0.07 1.32 0.00 -0.13 -0.70 121.76 126.81 1f96 s ALA 82 Ca -0.07 0.91 0.02 0.00 0.00 0.00 0.00 51.96 52.82 1f96 s ALA 82 Cb -0.05 -3.47 -0.03 0.00 0.00 0.00 0.00 23.12 19.57 1f96 s ALA 82 CO -0.12 -0.48 -0.11 0.42 0.00 0.00 0.00 175.76 175.47 1f96 s ILE 83 N 1.10 3.38 0.01 0.00 1.01 -0.39 -1.99 121.20 124.31 1f96 s ILE 83 Ca 0.60 -0.60 0.05 0.00 0.00 0.00 0.00 60.65 60.70 1f96 s ILE 83 Cb -0.31 -2.36 -0.02 0.00 0.01 0.00 0.00 42.46 39.78 1f96 s ILE 83 CO 0.29 0.59 -0.16 -0.22 0.00 0.00 0.00 174.94 175.44 1f96 s LEU 84 N -0.66 2.08 -0.24 2.97 2.96 0.11 -1.81 118.68 124.09 1f96 s LEU 84 Ca 0.10 -0.35 -0.21 0.00 -0.22 0.00 0.00 54.13 53.45 1f96 s LEU 84 Cb -0.11 -0.79 0.06 0.00 0.50 0.00 0.00 46.19 45.85 1f96 s LEU 84 CO 0.01 0.16 0.63 -0.22 -1.32 0.00 0.00 176.35 175.62 1f96 s LEU 85 N -0.62 -0.49 0.00 -0.68 2.96 -0.70 -1.92 118.68 117.23 1f96 s LEU 85 Ca 0.05 1.30 0.00 0.00 -0.22 0.00 0.00 54.13 55.26 1f96 s LEU 85 Cb -0.07 2.18 0.00 0.00 0.50 0.00 0.00 46.19 48.80 1f96 s LEU 85 CO 0.00 -0.22 0.00 2.22 -1.32 0.00 0.00 176.35 177.03 1f96 n PHE 86 N 3.00 0.00 -2.66 5.38 1.16 -0.63 -0.74 117.46 122.98 1f96 n PHE 86 Ca -0.15 0.00 -0.21 0.00 -1.87 0.00 0.00 57.45 55.22 1f96 n PHE 86 Cb 0.56 0.00 0.04 0.00 -1.61 0.00 0.00 39.48 38.47 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 -0.12 2.52 -0.05 3.97 0.00 -1.16 0.01 119.74 124.91 1f96 s LYS 87 Ca 0.00 -0.83 -0.03 0.00 0.00 0.00 0.00 55.97 55.11 1f96 s LYS 87 Cb 0.00 -2.50 0.02 0.00 0.00 0.00 0.00 37.83 35.36 1f96 s LYS 87 CO 0.00 -0.72 0.11 0.45 0.00 0.00 0.00 175.35 175.18 1f96 s SER 88 N -4.44 -0.08 0.00 0.03 0.15 0.18 -4.26 113.70 105.27 1f96 s SER 88 Ca 0.58 0.21 0.00 0.00 0.70 0.00 0.00 55.95 57.44 1f96 s SER 88 Cb -0.10 0.16 0.00 0.00 -1.71 0.00 0.00 66.02 64.37 1f96 s SER 88 CO 0.38 -0.09 0.00 0.61 1.20 0.00 0.00 173.24 175.35