#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pa4 n GLU 7 N 0.00 0.00 0.00 -1.58 1.02 -1.26 -4.95 120.64 113.87 1pa4 n GLU 7 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 1pa4 n GLU 7 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.42 1pa4 n GLU 7 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1pa4 n ARG 8 N -1.33 0.00 -0.32 3.49 1.74 -1.26 -0.78 116.66 118.20 1pa4 n ARG 8 Ca 0.00 0.00 0.21 0.00 -0.77 0.00 0.00 57.85 57.29 1pa4 n ARG 8 Cb 0.00 0.00 0.41 0.00 -1.02 0.00 0.00 32.46 31.85 1pa4 n ARG 8 CO 0.00 0.00 0.00 1.37 -1.52 0.00 0.00 177.63 177.48 1pa4 h LEU 9 N 0.00 0.09 -0.19 0.55 -0.00 -2.02 -0.57 115.31 113.17 1pa4 h LEU 9 Ca 0.00 0.23 0.02 0.00 -0.00 0.00 0.00 57.88 58.13 1pa4 h LEU 9 Cb 0.00 0.29 -0.02 0.00 -0.00 0.00 0.00 40.66 40.92 1pa4 h LEU 9 CO 0.00 -0.27 -0.12 -0.08 -0.00 0.00 0.00 178.44 177.97 1pa4 h GLU 10 N 0.14 -0.01 -1.13 0.17 4.81 -1.92 1.25 114.58 117.89 1pa4 h GLU 10 Ca 0.68 0.00 0.31 0.00 -0.13 0.00 0.00 59.36 60.22 1pa4 h GLU 10 Cb 1.56 0.00 -0.08 0.00 0.63 0.00 0.00 28.75 30.86 1pa4 h GLU 10 CO -0.73 -0.01 0.76 -0.97 -0.73 0.00 0.00 179.01 177.32 1pa4 h ASN 11 N -0.01 0.27 -0.21 1.04 -1.24 0.69 0.71 115.58 116.82 1pa4 h ASN 11 Ca 0.03 0.06 -0.00 0.00 0.71 0.00 0.00 56.30 57.10 1pa4 h ASN 11 Cb 0.09 0.02 -0.01 0.00 0.73 0.00 0.00 38.32 39.15 1pa4 h ASN 11 CO -0.19 0.03 0.13 -0.78 -1.29 0.00 0.00 177.43 175.33 1pa4 h ASP 12 N 0.22 0.26 -0.81 1.15 1.82 0.17 0.20 116.42 119.43 1pa4 h ASP 12 Ca 0.61 -0.06 -0.01 0.00 -0.39 0.00 0.00 57.03 57.19 1pa4 h ASP 12 Cb 1.90 -0.07 -0.04 0.00 0.68 0.00 0.00 39.33 41.80 1pa4 h ASP 12 CO -0.21 0.24 0.48 0.40 -1.61 0.00 0.00 179.24 178.54 1pa4 h ILE 13 N 0.26 1.23 -0.38 2.25 2.04 0.36 0.18 117.51 123.45 1pa4 h ILE 13 Ca 0.08 -0.51 -0.00 0.00 1.00 0.00 0.00 64.86 65.43 1pa4 h ILE 13 Cb 0.03 0.10 -0.02 0.00 -0.74 0.00 0.00 36.82 36.20 1pa4 h ILE 13 CO -0.01 0.24 0.24 0.40 0.00 0.00 0.00 178.15 179.01 1pa4 h ILE 14 N 1.11 1.12 0.00 -0.67 5.03 -0.58 -1.05 117.51 122.47 1pa4 h ILE 14 Ca 0.29 -0.26 -0.04 0.00 -0.12 0.00 0.00 64.86 64.74 1pa4 h ILE 14 Cb -0.03 0.60 -0.01 0.00 -3.03 0.00 0.00 36.82 34.36 1pa4 h ILE 14 CO -0.05 0.12 -0.17 -0.09 -0.68 0.00 0.00 178.15 177.28 1pa4 h ARG 15 N 0.50 0.00 0.68 2.37 2.43 0.00 -2.65 114.38 117.72 1pa4 h ARG 15 Ca 0.14 0.00 -0.03 0.00 -0.81 0.00 0.00 59.98 59.27 1pa4 h ARG 15 Cb -0.02 0.00 0.01 0.00 -0.42 0.00 0.00 29.97 29.54 1pa4 h ARG 15 CO -0.03 0.17 -0.33 -0.07 -1.51 0.00 0.00 179.97 178.20 1pa4 h LEU 16 N 0.00 -0.77 -1.57 3.80 4.07 0.65 0.13 115.31 121.61 1pa4 h LEU 16 Ca -0.00 0.03 0.21 0.00 0.08 0.00 0.00 57.88 58.19 1pa4 h LEU 16 Cb 0.48 0.20 -0.06 0.00 1.08 0.00 0.00 40.66 42.36 1pa4 h LEU 16 CO 0.02 -0.49 0.60 0.40 -1.08 0.00 0.00 178.44 177.89 1pa4 h ILE 17 N -1.04 0.67 0.15 1.22 1.08 -1.35 0.75 117.51 118.99 1pa4 h ILE 17 Ca -0.09 -0.12 -0.01 0.00 -0.39 0.00 0.00 64.86 64.25 1pa4 h ILE 17 Cb 0.70 0.28 0.00 0.00 -3.07 0.00 0.00 36.82 34.73 1pa4 h ILE 17 CO 0.15 0.07 -0.07 -1.13 -0.69 0.00 0.00 178.15 176.48 1pa4 h ASN 18 N 0.36 -0.17 -1.10 1.72 -1.24 -1.16 -1.64 115.58 112.34 1pa4 h ASN 18 Ca 0.46 -0.15 0.32 0.00 0.71 0.00 0.00 56.30 57.63 1pa4 h ASN 18 Cb 1.22 0.04 -0.05 0.00 0.73 0.00 0.00 38.32 40.26 1pa4 h ASN 18 CO -0.16 0.05 0.79 -0.09 -1.29 0.00 0.00 177.43 176.73 1pa4 h ARG 19 N -0.40 0.02 0.21 6.67 1.12 0.17 -1.44 114.38 120.73 1pa4 h ARG 19 Ca -0.02 -0.00 -0.01 0.00 -1.11 0.00 0.00 59.98 58.84 1pa4 h ARG 19 Cb 0.32 -0.00 0.00 0.00 -0.01 0.00 0.00 29.97 30.27 1pa4 h ARG 19 CO 0.03 0.01 -0.10 1.15 -3.11 0.00 0.00 179.97 177.96 1pa4 h THR 20 N 0.02 0.00 -1.84 0.20 2.02 -0.90 -3.20 112.91 109.21 1pa4 h THR 20 Ca 0.53 -0.52 0.54 0.00 0.77 0.00 0.00 66.41 67.73 1pa4 h THR 20 Cb 2.07 0.00 -0.08 0.00 -1.74 0.00 0.00 68.15 68.40 1pa4 h THR 20 CO -0.02 0.00 1.32 0.52 0.37 0.00 0.00 175.52 177.71 1pa4 n VAL 21 N -4.20 -0.01 -2.13 3.16 0.31 -0.61 -2.01 118.33 112.84 1pa4 n VAL 21 Ca -0.04 1.40 -0.39 0.00 -0.01 0.00 0.00 64.34 65.31 1pa4 n VAL 21 Cb 0.11 -2.34 -0.03 0.00 -0.91 0.00 0.00 33.84 30.67 1pa4 n VAL 21 CO 0.00 0.00 0.00 -0.63 -1.32 0.00 0.00 176.83 174.88 1pa4 s ILE 22 N -4.74 3.42 0.00 2.52 -1.09 -0.78 -1.76 121.20 118.77 1pa4 s ILE 22 Ca -0.05 0.25 0.00 0.00 -2.23 0.00 0.00 60.65 58.62 1pa4 s ILE 22 Cb 0.25 -4.11 0.00 0.00 -1.58 0.00 0.00 42.46 37.02 1pa4 s ILE 22 CO 0.83 -1.07 0.00 1.57 -1.23 0.00 0.00 174.94 175.04 1pa4 n HIS 23 N 12.12 0.00 -4.50 3.97 -0.00 -1.24 -4.99 115.22 120.58 1pa4 n HIS 23 Ca 0.17 0.00 -0.32 0.00 0.46 0.00 0.00 57.72 58.04 1pa4 n HIS 23 Cb 0.51 0.00 -0.05 0.00 -0.12 0.00 0.00 29.99 30.34 1pa4 n HIS 23 CO 0.00 0.00 0.00 -1.21 0.46 0.00 0.00 176.34 175.59 1pa4 s GLU 24 N -0.55 2.23 -0.16 1.57 0.41 -0.72 -4.97 118.70 116.52 1pa4 s GLU 24 Ca 0.00 -2.32 -0.01 0.00 -0.41 0.00 0.00 54.97 52.23 1pa4 s GLU 24 Cb 0.00 -1.70 0.00 0.00 -1.78 0.00 0.00 34.13 30.65 1pa4 s GLU 24 CO 0.00 -0.49 0.03 -0.89 -0.49 0.00 0.00 175.26 173.42 1pa4 n ILE 25 N -1.47 -6.87 -1.51 -1.63 2.08 -1.26 -4.63 119.36 104.08 1pa4 n ILE 25 Ca -0.15 0.86 -0.59 0.00 0.56 0.00 0.00 62.75 63.43 1pa4 n ILE 25 Cb 0.66 -5.46 -0.09 0.00 -0.75 0.00 0.00 39.64 34.01 1pa4 n ILE 25 CO 0.00 0.00 0.00 -1.22 0.56 0.00 0.00 176.55 175.89 1pa4 n TYR 26 N 0.26 1.36 -2.68 1.39 4.02 -1.26 -3.21 117.16 117.05 1pa4 n TYR 26 Ca 0.01 1.01 -0.03 0.00 -0.01 0.00 0.00 57.90 58.88 1pa4 n TYR 26 Cb 0.02 -1.96 -0.02 0.00 -0.02 0.00 0.00 39.34 37.36 1pa4 n TYR 26 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 176.86 174.14 1pa4 n ASN 27 N 3.10 -4.70 -3.76 7.72 5.15 -1.26 -4.69 115.26 116.82 1pa4 n ASN 27 Ca 0.26 1.39 -0.53 0.00 -0.60 0.00 0.00 54.58 55.09 1pa4 n ASN 27 Cb -0.03 -5.24 -0.08 0.00 -0.53 0.00 0.00 39.78 33.90 1pa4 n ASN 27 CO 0.00 0.00 0.00 1.21 1.40 0.00 0.00 177.26 179.87 1pa4 n GLU 28 N 1.17 0.00 0.04 1.20 0.00 -1.20 -4.72 120.64 117.14 1pa4 n GLU 28 Ca -0.19 0.00 0.00 0.00 0.00 0.00 0.00 57.16 56.97 1pa4 n GLU 28 Cb 0.30 -1.20 0.00 0.00 0.00 0.00 0.00 31.44 30.54 1pa4 n GLU 28 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.13 179.54 1pa4 n THR 29 N 2.89 0.00 0.30 6.31 -1.04 -1.26 -4.85 114.28 116.63 1pa4 n THR 29 Ca 0.23 0.00 0.15 0.00 -2.04 0.00 0.00 64.05 62.39 1pa4 n THR 29 Cb -0.03 -0.07 0.78 0.00 -1.82 0.00 0.00 70.33 69.19 1pa4 n THR 29 CO 0.00 0.00 0.00 -0.37 -0.64 0.00 0.00 175.07 174.06 1pa4 h VAL 30 N 0.00 0.00 0.00 12.58 -1.51 -1.84 0.41 116.25 125.89 1pa4 h VAL 30 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.47 1pa4 h VAL 30 Cb 0.00 0.64 0.00 0.00 -2.13 0.00 0.00 31.29 29.80 1pa4 h VAL 30 CO 0.00 0.00 0.05 0.50 -1.23 0.00 0.00 177.57 176.89 1pa4 h LYS 31 N 0.00 0.00 0.00 5.19 3.64 -1.93 0.27 116.57 123.74 1pa4 h LYS 31 Ca 0.00 0.00 -0.28 0.00 -1.27 0.00 0.00 60.65 59.10 1pa4 h LYS 31 Cb 0.54 0.00 -0.05 0.00 -0.41 0.00 0.00 32.23 32.31 1pa4 h LYS 31 CO 0.00 0.00 -1.89 -2.37 -2.27 0.00 0.00 179.45 172.92 1pa4 n THR 32 N -2.41 1.38 0.00 1.00 5.66 0.14 -4.69 114.28 115.36 1pa4 n THR 32 Ca -0.02 -0.78 0.00 0.00 -3.05 0.00 0.00 64.05 60.20 1pa4 n THR 32 Cb 0.09 -0.74 0.00 0.00 -1.55 0.00 0.00 70.33 68.13 1pa4 n THR 32 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1pa4 n GLY 33 N 1.57 0.00 1.33 1.09 0.00 0.94 -4.25 105.19 105.87 1pa4 n GLY 33 Ca -0.20 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.82 1pa4 n GLY 33 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 1pa4 n HIS 34 N 0.00 0.00 -1.26 1.61 -0.00 -1.26 -1.75 115.22 112.56 1pa4 n HIS 34 Ca 0.00 0.00 -0.33 0.00 0.46 0.00 0.00 57.72 57.85 1pa4 n HIS 34 Cb 0.00 -1.33 0.11 0.00 -0.12 0.00 0.00 29.99 28.65 1pa4 n HIS 34 CO 0.00 0.00 0.00 0.08 0.46 0.00 0.00 176.34 176.88 1pa4 s VAL 35 N -0.35 2.55 0.00 3.57 1.01 -1.26 -2.76 120.40 123.16 1pa4 s VAL 35 Ca 0.00 0.23 0.00 0.00 0.00 0.00 0.00 61.98 62.21 1pa4 s VAL 35 Cb 0.00 -2.63 0.00 0.00 0.00 0.00 0.00 36.38 33.75 1pa4 s VAL 35 CO 0.00 -0.19 0.59 1.07 0.00 0.00 0.00 175.10 176.57 1pa4 n THR 36 N -3.20 0.30 0.10 3.92 5.66 -1.26 -4.88 114.28 114.92 1pa4 n THR 36 Ca 0.12 -0.34 0.00 0.00 -3.05 0.00 0.00 64.05 60.78 1pa4 n THR 36 Cb 0.51 0.97 0.00 0.00 -1.55 0.00 0.00 70.33 70.26 1pa4 n THR 36 CO 0.00 0.00 0.00 1.57 -3.05 0.00 0.00 175.07 173.59 1pa4 n HIS 37 N -0.15 -2.14 -3.18 1.09 -0.00 -1.26 -5.10 115.22 104.48 1pa4 n HIS 37 Ca 0.00 0.46 -0.00 0.00 0.46 0.00 0.00 57.72 58.64 1pa4 n HIS 37 Cb 0.36 1.12 -0.00 0.00 -0.12 0.00 0.00 29.99 31.35 1pa4 n HIS 37 CO 0.00 0.00 0.00 1.55 0.46 0.00 0.00 176.34 178.35 1pa4 n VAL 38 N -3.06 -2.03 -2.70 3.57 3.14 -1.23 -4.82 118.33 111.19 1pa4 n VAL 38 Ca 0.00 0.48 -0.42 0.00 -2.96 0.00 0.00 64.34 61.44 1pa4 n VAL 38 Cb 0.00 -3.00 -0.03 0.00 -1.06 0.00 0.00 33.84 29.75 1pa4 n VAL 38 CO 0.00 0.00 0.00 -0.75 -6.46 0.00 0.00 176.83 169.62 1pa4 s LYS 39 N -0.94 4.52 -0.37 1.45 2.36 -0.86 -4.84 119.74 121.07 1pa4 s LYS 39 Ca -0.00 1.41 -0.21 0.00 -2.55 0.00 0.00 55.97 54.63 1pa4 s LYS 39 Cb 0.00 -3.48 0.01 0.00 -1.05 0.00 0.00 37.83 33.30 1pa4 s LYS 39 CO 0.01 -0.12 0.65 -0.51 1.55 0.00 0.00 175.35 176.92 1pa4 s LEU 40 N 1.29 4.27 -0.48 5.43 2.01 -1.26 -1.48 118.68 128.46 1pa4 s LEU 40 Ca 0.51 0.11 -0.24 0.00 0.01 0.00 0.00 54.13 54.52 1pa4 s LEU 40 Cb -0.20 -2.80 0.03 0.00 0.01 0.00 0.00 46.19 43.23 1pa4 s LEU 40 CO 0.25 -0.63 0.84 -0.55 1.01 0.00 0.00 176.35 177.28 1pa4 s SER 41 N 1.82 6.41 0.00 2.29 0.15 0.11 -4.51 113.70 119.97 1pa4 s SER 41 Ca 0.25 -0.14 0.00 0.00 0.70 0.00 0.00 55.95 56.76 1pa4 s SER 41 Cb -0.14 -2.41 0.00 0.00 -1.71 0.00 0.00 66.02 61.76 1pa4 s SER 41 CO 0.16 -1.01 0.00 -0.67 1.20 0.00 0.00 173.24 172.92 1pa4 n ASP 42 N 6.95 0.00 0.04 5.45 2.03 -1.26 -2.66 116.55 127.10 1pa4 n ASP 42 Ca 0.03 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.34 1pa4 n ASP 42 Cb 0.48 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.88 1pa4 n ASP 42 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1pa4 n ASP 43 N 3.99 -0.74 -0.44 1.67 2.03 -1.26 -4.96 116.55 116.84 1pa4 n ASP 43 Ca 0.00 0.24 0.00 0.00 0.52 0.00 0.00 54.79 55.55 1pa4 n ASP 43 Cb 0.00 0.94 0.00 0.00 -0.72 0.00 0.00 41.12 41.34 1pa4 n ASP 43 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 1pa4 n LEU 44 N -2.58 0.00 0.08 -2.67 4.77 -1.25 -4.94 117.00 110.41 1pa4 n LEU 44 Ca 0.00 -0.92 -0.04 0.00 -0.03 0.00 0.00 56.01 55.02 1pa4 n LEU 44 Cb 0.00 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.07 1pa4 n LEU 44 CO 0.00 0.58 0.12 -0.07 -1.33 0.00 0.00 177.39 176.69 1pa4 h LEU 45 N 0.00 -0.24 -8.49 2.23 3.38 -1.53 -3.13 115.31 107.53 1pa4 h LEU 45 Ca 0.00 0.01 -0.53 0.00 0.09 0.00 0.00 57.88 57.45 1pa4 h LEU 45 Cb 1.18 0.06 -0.25 0.00 0.09 0.00 0.00 40.66 41.74 1pa4 h LEU 45 CO 0.00 0.19 -0.82 -1.00 0.09 0.00 0.00 178.44 176.90 1pa4 s HIS 46 N -2.47 1.62 -0.34 1.13 3.76 -1.15 -0.71 115.29 117.13 1pa4 s HIS 46 Ca -0.04 -0.38 -0.00 0.00 -0.15 0.00 0.00 55.06 54.49 1pa4 s HIS 46 Cb 0.00 -0.95 0.11 0.00 1.11 0.00 0.00 32.58 32.85 1pa4 s HIS 46 CO 0.13 0.09 0.13 0.08 -0.85 0.00 0.00 174.74 174.32 1pa4 s VAL 47 N -0.87 0.90 -1.18 -0.90 1.01 -1.18 0.05 120.40 118.22 1pa4 s VAL 47 Ca 0.05 -1.62 -0.20 0.00 0.00 0.00 0.00 61.98 60.21 1pa4 s VAL 47 Cb -0.09 -1.67 0.05 0.00 0.00 0.00 0.00 36.38 34.68 1pa4 s VAL 47 CO 0.02 -0.74 1.65 -0.89 0.00 0.00 0.00 175.10 175.14 1pa4 s THR 48 N 1.36 4.00 -0.44 3.92 2.01 -0.55 -0.96 115.64 124.99 1pa4 s THR 48 Ca 0.12 -1.42 -0.29 0.00 0.31 0.00 0.00 61.69 60.41 1pa4 s THR 48 Cb -0.19 -5.09 0.02 0.00 0.01 0.00 0.00 72.50 67.25 1pa4 s THR 48 CO -0.19 -1.92 1.18 0.68 -0.69 0.00 0.00 174.62 173.68 1pa4 s VAL 49 N 4.95 4.20 0.36 3.82 -7.23 -0.77 -2.03 120.40 123.70 1pa4 s VAL 49 Ca 0.52 1.25 0.17 0.00 -1.81 0.00 0.00 61.98 62.11 1pa4 s VAL 49 Cb 0.02 -4.49 0.15 0.00 0.56 0.00 0.00 36.38 32.62 1pa4 s VAL 49 CO 0.01 -0.87 1.88 1.88 -0.31 0.00 0.00 175.10 177.70 1pa4 h TYR 50 N 9.30 0.00 -3.47 2.82 -1.99 -1.90 0.17 116.97 121.91 1pa4 h TYR 50 Ca -0.24 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.49 1pa4 h TYR 50 Cb 1.07 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.80 1pa4 h TYR 50 CO 0.95 0.30 -0.84 1.28 -0.00 0.00 0.00 178.16 179.85 1pa4 n LEU 51 N -3.96 -3.05 -2.93 3.88 4.77 -1.25 -3.92 117.00 110.55 1pa4 n LEU 51 Ca -0.02 2.84 -0.13 0.00 -0.03 0.00 0.00 56.01 58.67 1pa4 n LEU 51 Cb 0.37 -2.67 -0.00 0.00 -2.33 0.00 0.00 43.42 38.78 1pa4 n LEU 51 CO 0.36 0.18 0.00 -0.67 -1.33 0.00 0.00 177.39 175.94 1pa4 n ASP 52 N -0.59 -2.04 -3.01 -1.43 2.03 -1.11 -4.85 116.55 105.54 1pa4 n ASP 52 Ca 0.00 -2.96 0.00 0.00 0.52 0.00 0.00 54.79 52.35 1pa4 n ASP 52 Cb 0.00 0.96 0.00 0.00 -0.72 0.00 0.00 41.12 41.36 1pa4 n ASP 52 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1pa4 h TYR 54 N 0.00 -0.95 0.00 0.00 -1.99 -1.83 -3.40 116.97 108.80 1pa4 h TYR 54 Ca 0.00 0.05 -0.09 0.00 2.00 0.00 0.00 58.73 60.69 1pa4 h TYR 54 Cb 0.00 0.46 -0.09 0.00 2.00 0.00 0.00 36.73 39.10 1pa4 h TYR 54 CO 0.00 -0.24 -0.17 -1.71 -0.00 0.00 0.00 178.16 176.04 1pa4 n ASN 55 N -4.16 -0.77 0.00 3.88 5.15 -1.26 -4.94 115.26 113.16 1pa4 n ASN 55 Ca -0.01 -1.51 0.00 0.00 -0.60 0.00 0.00 54.58 52.47 1pa4 n ASN 55 Cb 0.17 0.31 0.00 0.00 -0.53 0.00 0.00 39.78 39.73 1pa4 n ASN 55 CO 0.00 0.00 0.00 -1.14 1.40 0.00 0.00 177.26 177.52 1pa4 n ARG 56 N -0.49 0.00 0.05 1.20 3.00 -1.26 -4.83 116.66 114.33 1pa4 n ARG 56 Ca -0.14 0.00 0.13 0.00 -0.00 0.00 0.00 57.85 57.84 1pa4 n ARG 56 Cb 0.63 -2.61 0.45 0.00 0.00 0.00 0.00 32.46 30.93 1pa4 n ARG 56 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.63 176.78 1pa4 n GLU 57 N -2.00 0.15 0.00 -0.14 -0.00 -1.26 -3.40 120.64 113.98 1pa4 n GLU 57 Ca 0.00 0.10 0.00 0.00 -0.00 0.00 0.00 57.16 57.26 1pa4 n GLU 57 Cb 0.00 -1.65 0.00 0.00 -0.00 0.00 0.00 31.44 29.79 1pa4 n GLU 57 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.13 178.07 1pa4 n GLN 58 N -1.90 3.59 -0.19 3.44 -0.06 -1.26 -4.73 117.38 116.27 1pa4 n GLN 58 Ca 0.06 -0.20 -0.04 0.00 -2.00 0.00 0.00 57.00 54.82 1pa4 n GLN 58 Cb 0.39 -0.69 0.02 0.00 -4.06 0.00 0.00 30.24 25.91 1pa4 n GLN 58 CO 0.00 0.00 0.00 0.97 -0.20 0.00 0.00 177.06 177.83 1pa4 h ILE 59 N 0.01 0.25 -1.28 1.69 6.09 -1.94 0.84 117.51 123.17 1pa4 h ILE 59 Ca 0.00 0.00 0.45 0.00 -1.37 0.00 0.00 64.86 63.94 1pa4 h ILE 59 Cb 0.01 0.25 -0.15 0.00 0.47 0.00 0.00 36.82 37.40 1pa4 h ILE 59 CO 0.00 0.00 0.80 0.44 -3.07 0.00 0.00 178.15 176.32 1pa4 h ASP 60 N -0.12 0.24 0.12 2.19 5.19 -1.85 1.92 116.42 124.11 1pa4 h ASP 60 Ca 0.25 0.17 -0.18 0.00 -0.62 0.00 0.00 57.03 56.65 1pa4 h ASP 60 Cb 0.52 0.18 0.02 0.00 0.18 0.00 0.00 39.33 40.22 1pa4 h ASP 60 CO -0.64 -0.28 -0.82 0.03 -3.12 0.00 0.00 179.24 174.41 1pa4 h ARG 61 N 0.03 0.26 0.40 3.56 2.47 0.23 -2.42 114.38 118.91 1pa4 h ARG 61 Ca 0.86 -0.44 -0.02 0.00 -1.26 0.00 0.00 59.98 59.12 1pa4 h ARG 61 Cb 2.62 0.16 0.00 0.00 -1.65 0.00 0.00 29.97 31.11 1pa4 h ARG 61 CO -0.52 1.21 -0.19 0.28 0.56 0.00 0.00 179.97 181.31 1pa4 h VAL 62 N -0.44 0.00 -0.75 2.04 2.07 0.35 0.20 116.25 119.72 1pa4 h VAL 62 Ca -0.15 -0.12 0.17 0.00 0.82 0.00 0.00 66.70 67.41 1pa4 h VAL 62 Cb 1.59 0.00 -0.12 0.00 -1.52 0.00 0.00 31.29 31.24 1pa4 h VAL 62 CO 0.12 0.00 0.17 0.58 0.02 0.00 0.00 177.57 178.46 1pa4 h VAL 63 N -0.66 0.48 -0.01 2.57 2.07 0.23 1.02 116.25 121.95 1pa4 h VAL 63 Ca -0.05 -0.08 0.00 0.00 0.82 0.00 0.00 66.70 67.38 1pa4 h VAL 63 Cb 0.41 0.21 -0.00 0.00 -1.52 0.00 0.00 31.29 30.39 1pa4 h VAL 63 CO 0.09 0.05 0.01 1.23 0.02 0.00 0.00 177.57 178.96 1pa4 h GLY 64 N 0.25 0.01 0.87 2.17 0.00 -1.39 -1.76 103.07 103.22 1pa4 h GLY 64 Ca 0.43 -0.00 -0.20 0.00 0.00 0.00 0.00 47.33 47.56 1pa4 h GLY 64 CO -0.54 0.00 -0.80 0.00 0.00 0.00 0.00 176.54 175.21 1pa4 h ALA 65 N 1.99 0.03 -0.23 3.60 0.00 0.30 -3.17 119.26 121.78 1pa4 h ALA 65 Ca 0.00 -0.64 0.07 0.00 0.00 0.00 0.00 54.91 54.34 1pa4 h ALA 65 Cb -0.00 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 1pa4 h ALA 65 CO -0.00 0.44 0.25 0.74 0.00 0.00 0.00 179.25 180.68 1pa4 h PHE 66 N -0.06 0.00 0.75 0.00 -1.00 0.37 0.61 116.94 117.62 1pa4 h PHE 66 Ca -0.11 0.00 -0.04 0.00 2.81 0.00 0.00 57.97 60.63 1pa4 h PHE 66 Cb 1.52 0.00 0.01 0.00 3.61 0.00 0.00 35.95 41.09 1pa4 h PHE 66 CO 0.15 0.00 -0.36 -0.91 -1.61 0.00 0.00 178.31 175.58 1pa4 h ASN 67 N 0.00 -0.85 1.22 2.17 2.35 -1.38 0.27 115.58 119.36 1pa4 h ASN 67 Ca 0.11 0.02 -0.09 0.00 -0.55 0.00 0.00 56.30 55.79 1pa4 h ASN 67 Cb 0.61 0.22 -0.01 0.00 0.05 0.00 0.00 38.32 39.19 1pa4 h ASN 67 CO -0.00 -0.59 -0.44 0.06 -1.65 0.00 0.00 177.43 174.80 1pa4 h GLN 68 N -1.04 0.00 -0.00 0.81 3.07 -1.44 -2.70 115.11 113.81 1pa4 h GLN 68 Ca -0.10 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.64 1pa4 h GLN 68 Cb 0.78 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.34 1pa4 h GLN 68 CO 0.17 0.44 -0.00 0.00 0.09 0.00 0.00 178.83 179.53 1pa4 n ALA 69 N -2.25 2.64 0.20 0.06 0.00 0.21 -3.24 120.51 118.12 1pa4 n ALA 69 Ca 0.01 -0.19 0.07 0.00 0.00 0.00 0.00 53.44 53.33 1pa4 n ALA 69 Cb 0.64 -1.51 0.35 0.00 0.00 0.00 0.00 19.45 18.93 1pa4 n ALA 69 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 1pa4 n LYS 70 N -1.06 0.09 -0.05 0.00 4.81 0.94 -1.60 118.16 121.29 1pa4 n LYS 70 Ca 0.21 0.50 -0.00 0.00 -0.87 0.00 0.00 58.31 58.16 1pa4 n LYS 70 Cb 0.15 -1.74 -0.00 0.00 0.02 0.00 0.00 35.03 33.46 1pa4 n LYS 70 CO 0.00 0.00 0.00 0.78 1.17 0.00 0.00 177.40 179.35 1pa4 h GLY 71 N 0.75 0.00 0.66 3.14 0.00 -1.79 -2.77 103.07 103.07 1pa4 h GLY 71 Ca 0.00 0.00 0.04 0.00 0.00 0.00 0.00 47.33 47.37 1pa4 h GLY 71 CO 0.00 0.00 0.09 -0.39 0.00 0.00 0.00 176.54 176.24 1pa4 h VAL 72 N -0.96 0.87 0.10 4.60 -1.51 -1.75 -0.44 116.25 117.16 1pa4 h VAL 72 Ca 0.00 -0.08 0.02 0.00 -1.23 0.00 0.00 66.70 65.42 1pa4 h VAL 72 Cb 0.00 0.63 -0.05 0.00 -2.13 0.00 0.00 31.29 29.75 1pa4 h VAL 72 CO 0.00 0.04 -0.41 -0.26 -1.23 0.00 0.00 177.57 175.71 1pa4 h PHE 73 N 0.22 -1.16 -0.53 5.19 0.04 -1.46 0.66 116.94 119.90 1pa4 h PHE 73 Ca 0.15 0.03 0.15 0.00 2.80 0.00 0.00 57.97 61.10 1pa4 h PHE 73 Cb 0.15 0.50 -0.02 0.00 2.20 0.00 0.00 35.95 38.77 1pa4 h PHE 73 CO -0.16 -0.51 0.38 0.77 -0.60 0.00 0.00 178.31 178.19 1pa4 h SER 74 N -0.64 0.02 -0.02 2.17 0.02 -1.17 0.34 113.55 114.27 1pa4 h SER 74 Ca 0.03 0.00 -0.09 0.00 -0.84 0.00 0.00 61.79 60.89 1pa4 h SER 74 Cb 0.67 -0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.19 1pa4 h SER 74 CO -0.25 0.01 -0.23 -0.09 -1.14 0.00 0.00 176.83 175.13 1pa4 h ARG 75 N 0.03 0.41 0.15 3.45 2.43 0.80 -2.01 114.38 119.65 1pa4 h ARG 75 Ca 0.25 -0.14 0.00 0.00 -0.81 0.00 0.00 59.98 59.28 1pa4 h ARG 75 Cb 0.97 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 30.46 1pa4 h ARG 75 CO -0.01 0.62 -0.33 0.28 -1.51 0.00 0.00 179.97 179.03 1pa4 h VAL 76 N 0.37 0.00 0.00 0.20 2.07 0.84 0.26 116.25 119.99 1pa4 h VAL 76 Ca 0.06 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.58 1pa4 h VAL 76 Cb 0.61 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.38 1pa4 h VAL 76 CO 0.04 0.00 -0.00 -0.07 0.02 0.00 0.00 177.57 177.56 1pa4 h LEU 77 N -0.52 0.00 -0.88 2.57 4.07 -1.56 0.70 115.31 119.69 1pa4 h LEU 77 Ca -0.02 0.00 -0.09 0.00 0.08 0.00 0.00 57.88 57.86 1pa4 h LEU 77 Cb 0.50 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 42.22 1pa4 h LEU 77 CO -0.13 0.00 -0.12 0.00 -1.08 0.00 0.00 178.44 177.10 1pa4 h ALA 78 N 2.00 1.05 -0.21 1.53 0.00 -0.13 -1.77 119.26 121.74 1pa4 h ALA 78 Ca -0.00 -0.31 0.06 0.00 0.00 0.00 0.00 54.91 54.66 1pa4 h ALA 78 Cb 0.00 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 1pa4 h ALA 78 CO 0.00 0.58 0.56 1.25 0.00 0.00 0.00 179.25 181.64 1pa4 h HIS 79 N 0.63 0.00 0.00 0.00 6.17 0.19 -3.16 115.15 118.98 1pa4 h HIS 79 Ca 0.11 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.19 1pa4 h HIS 79 Cb 0.58 0.00 0.00 0.00 2.52 0.00 0.00 27.41 30.51 1pa4 h HIS 79 CO 0.03 0.00 0.00 0.09 0.71 0.00 0.00 177.93 178.76 1pa4 n ASN 80 N -3.07 0.00 -2.80 3.26 3.02 -0.73 -5.06 115.26 109.88 1pa4 n ASN 80 Ca 0.03 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.58 1pa4 n ASN 80 Cb 0.66 -0.04 0.00 0.00 -0.61 0.00 0.00 39.78 39.79 1pa4 n ASN 80 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 1pa4 n LEU 81 N -1.54 0.00 -2.68 3.41 4.32 -0.78 -5.08 117.00 114.65 1pa4 n LEU 81 Ca 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 56.01 55.94 1pa4 n LEU 81 Cb 0.00 0.00 0.07 0.00 -1.62 0.00 0.00 43.42 41.87 1pa4 n LEU 81 CO 0.00 -0.28 0.51 0.00 -1.22 0.00 0.00 177.39 176.40 1pa4 n TYR 82 N -0.86 -1.07 -3.60 -1.77 4.11 -1.26 -4.52 117.16 108.19 1pa4 n TYR 82 Ca 0.00 -0.88 -0.13 0.00 -0.00 0.00 0.00 57.90 56.89 1pa4 n TYR 82 Cb 0.00 1.18 -0.07 0.00 -0.00 0.00 0.00 39.34 40.45 1pa4 n TYR 82 CO 0.00 0.00 0.00 -1.17 -0.00 0.00 0.00 176.86 175.69 1pa4 s LEU 83 N -0.08 -0.58 0.00 -3.48 0.20 -1.26 -5.08 118.68 108.39 1pa4 s LEU 83 Ca 0.27 0.97 0.00 0.00 0.69 0.00 0.00 54.13 56.06 1pa4 s LEU 83 Cb 0.20 2.21 0.00 0.00 -0.43 0.00 0.00 46.19 48.17 1pa4 s LEU 83 CO -0.11 -0.31 1.00 0.00 -0.29 0.00 0.00 176.35 176.64 1pa4 n ALA 84 N 1.89 -0.33 -1.96 5.97 0.00 -1.26 -3.08 120.51 121.74 1pa4 n ALA 84 Ca -0.14 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 52.88 1pa4 n ALA 84 Cb 0.56 0.16 0.00 0.00 0.00 0.00 0.00 19.45 20.17 1pa4 n ALA 84 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1pa4 n LYS 85 N -2.31 2.99 0.00 0.00 4.76 -1.26 -3.41 118.16 118.92 1pa4 n LYS 85 Ca 0.00 -2.82 0.00 0.00 -2.87 0.00 0.00 58.31 52.62 1pa4 n LYS 85 Cb 0.00 -3.29 0.00 0.00 -1.84 0.00 0.00 35.03 29.90 1pa4 n LYS 85 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1pa4 n ALA 86 N 6.32 0.06 -2.56 7.82 0.00 -1.18 -5.14 120.51 125.83 1pa4 n ALA 86 Ca 0.50 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.86 1pa4 n ALA 86 Cb 0.40 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.75 1pa4 n ALA 86 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 1pa4 s VAL 87 N -1.40 0.16 0.00 0.00 -7.23 -1.21 -3.44 120.40 107.29 1pa4 s VAL 87 Ca 0.00 -1.30 0.00 0.00 -1.81 0.00 0.00 61.98 58.87 1pa4 s VAL 87 Cb 0.00 -0.94 0.00 0.00 0.56 0.00 0.00 36.38 36.00 1pa4 s VAL 87 CO 0.00 -0.72 0.00 0.00 -0.31 0.00 0.00 175.10 174.07 1pa4 n GLN 88 N 0.76 0.00 -3.85 4.82 6.02 0.11 -4.82 117.38 120.41 1pa4 n GLN 88 Ca -0.19 0.00 -0.32 0.00 -0.01 0.00 0.00 57.00 56.48 1pa4 n GLN 88 Cb 0.58 0.00 -0.05 0.00 1.02 0.00 0.00 30.24 31.80 1pa4 n GLN 88 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1pa4 s ILE 89 N -1.29 5.36 -0.08 5.09 1.01 -1.26 -3.11 121.20 126.91 1pa4 s ILE 89 Ca 0.00 -0.16 0.02 0.00 0.00 0.00 0.00 60.65 60.52 1pa4 s ILE 89 Cb 0.00 -3.59 0.01 0.00 0.01 0.00 0.00 42.46 38.89 1pa4 s ILE 89 CO 0.00 0.23 -0.15 -2.28 0.00 0.00 0.00 174.94 172.74 1pa4 s HIS 90 N -1.43 1.79 0.13 3.97 2.46 -0.13 -4.79 115.29 117.29 1pa4 s HIS 90 Ca 0.32 -0.73 -0.30 0.00 0.47 0.00 0.00 55.06 54.82 1pa4 s HIS 90 Cb -0.13 -1.28 -0.06 0.00 -0.13 0.00 0.00 32.58 30.98 1pa4 s HIS 90 CO 0.22 -0.35 0.96 -0.59 -2.47 0.00 0.00 174.74 172.52 1pa4 s PHE 91 N 0.69 3.83 0.03 3.88 -0.12 -1.26 -1.85 117.98 123.18 1pa4 s PHE 91 Ca -0.13 1.81 -0.00 0.00 -0.05 0.00 0.00 56.93 58.55 1pa4 s PHE 91 Cb -0.16 -3.06 -0.03 0.00 -0.63 0.00 0.00 43.02 39.15 1pa4 s PHE 91 CO 0.03 0.20 -0.03 0.08 -0.05 0.00 0.00 175.22 175.46 1pa4 s VAL 92 N -0.17 0.17 -0.00 -2.49 1.01 0.59 -4.84 120.40 114.67 1pa4 s VAL 92 Ca 0.46 -1.18 -0.00 0.00 0.00 0.00 0.00 61.98 61.26 1pa4 s VAL 92 Cb -0.24 -0.64 -0.00 0.00 0.00 0.00 0.00 36.38 35.50 1pa4 s VAL 92 CO 0.30 -0.64 -0.00 0.29 0.00 0.00 0.00 175.10 175.06 1pa4 n LYS 93 N 1.16 0.00 -2.71 2.72 5.02 -1.25 -3.73 118.16 119.37 1pa4 n LYS 93 Ca -0.21 0.00 -0.06 0.00 -2.02 0.00 0.00 58.31 56.02 1pa4 n LYS 93 Cb 0.57 -0.58 0.07 0.00 -0.02 0.00 0.00 35.03 35.07 1pa4 n LYS 93 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1pa4 n ASP 94 N -2.92 -2.08 -2.06 4.39 2.03 -1.26 -4.82 116.55 109.82 1pa4 n ASP 94 Ca -0.00 -2.67 -0.20 0.00 0.52 0.00 0.00 54.79 52.44 1pa4 n ASP 94 Cb 0.50 1.39 -0.04 0.00 -0.72 0.00 0.00 41.12 42.25 1pa4 n ASP 94 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1pa4 n LYS 95 N 1.29 -1.63 0.00 -0.67 4.01 -1.26 -1.83 118.16 118.07 1pa4 n LYS 95 Ca 0.04 1.04 0.00 0.00 -0.51 0.00 0.00 58.31 58.88 1pa4 n LYS 95 Cb 0.68 -5.58 0.00 0.00 -0.51 0.00 0.00 35.03 29.62 1pa4 n LYS 95 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1pa4 n ALA 96 N -0.69 0.00 0.00 7.82 0.00 -1.26 -3.45 120.51 122.93 1pa4 n ALA 96 Ca -0.22 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.22 1pa4 n ALA 96 Cb 0.66 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.11 1pa4 n ALA 96 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.50 177.94 1pa4 n ILE 97 N 0.00 0.00 -1.72 0.00 -5.35 -0.76 -4.95 119.36 106.58 1pa4 n ILE 97 Ca 0.00 0.00 -0.01 0.00 -0.27 0.00 0.00 62.75 62.47 1pa4 n ILE 97 Cb 0.00 -0.04 -0.00 0.00 -1.74 0.00 0.00 39.64 37.86 1pa4 n ILE 97 CO 0.00 0.00 0.00 -0.67 -1.76 0.00 0.00 176.55 174.12 1pa4 n ASP 98 N -1.96 -1.73 0.00 7.28 2.03 -1.13 -4.96 116.55 116.09 1pa4 n ASP 98 Ca 0.00 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.31 1pa4 n ASP 98 Cb 0.00 -0.64 0.00 0.00 -0.72 0.00 0.00 41.12 39.76 1pa4 n ASP 98 CO 0.00 0.00 0.00 -3.20 -1.92 0.00 0.00 177.20 172.08 1pa4 n ASN 99 N 1.88 0.00 0.01 1.67 2.85 -1.26 -5.11 115.26 115.30 1pa4 n ASN 99 Ca -0.01 0.00 -0.01 0.00 -0.11 0.00 0.00 54.58 54.45 1pa4 n ASN 99 Cb 0.36 0.00 -0.00 0.00 1.24 0.00 0.00 39.78 41.38 1pa4 n ASN 99 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1pa4 n ALA 100 N -3.00 2.48 -0.23 5.20 0.00 -1.26 -5.16 120.51 118.54 1pa4 n ALA 100 Ca 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 53.44 53.32 1pa4 n ALA 100 Cb 0.00 0.12 0.00 0.00 0.00 0.00 0.00 19.45 19.57 1pa4 n ALA 100 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50