#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 -0.84 0.00 1.64 4.71 -1.26 -3.78 120.64 121.11 1pa4 n GLU 7 Ca 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 57.16 57.23 1pa4 n GLU 7 Cb 0.00 -2.70 0.00 0.00 -1.01 0.00 0.00 31.44 27.73 1pa4 n GLU 7 CO 0.00 0.00 0.00 0.54 0.09 0.00 0.00 177.13 177.76 1pa4 n ARG 8 N -2.57 0.00 -0.31 3.49 1.74 -1.26 -0.50 116.66 117.25 1pa4 n ARG 8 Ca 0.06 0.00 0.08 0.00 -0.77 0.00 0.00 57.85 57.23 1pa4 n ARG 8 Cb 0.26 0.00 0.25 0.00 -1.02 0.00 0.00 32.46 31.95 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 0.59 -0.71 0.55 -0.00 -2.00 -2.08 115.31 111.66 1pa4 h LEU 9 Ca 0.00 0.09 0.06 0.00 -0.00 0.00 0.00 57.88 58.04 1pa4 h LEU 9 Cb 0.00 -0.00 -0.08 0.00 -0.00 0.00 0.00 40.66 40.57 1pa4 h LEU 9 CO 0.00 0.24 -0.42 1.21 -0.00 0.00 0.00 178.44 179.47 1pa4 n GLU 10 N -4.85 -0.31 0.18 0.17 4.07 -0.11 -0.28 120.64 119.51 1pa4 n GLU 10 Ca 0.18 1.25 -0.14 0.00 -0.06 0.00 0.00 57.16 58.39 1pa4 n GLU 10 Cb 0.46 -1.85 -0.07 0.00 -0.06 0.00 0.00 31.44 29.93 1pa4 n GLU 10 CO 0.00 0.00 0.00 -0.97 -0.06 0.00 0.00 177.13 176.10 1pa4 h ASN 11 N 0.00 -0.81 -0.85 4.31 -0.73 -0.10 -1.24 115.58 116.16 1pa4 h ASN 11 Ca 0.11 0.08 0.19 0.00 1.87 0.00 0.00 56.30 58.55 1pa4 h ASN 11 Cb 0.29 0.28 -0.16 0.00 0.27 0.00 0.00 38.32 39.00 1pa4 h ASN 11 CO -0.66 -0.42 -0.13 -0.67 -0.37 0.00 0.00 177.43 175.18 1pa4 n ASP 12 N -5.41 -0.23 0.09 1.15 -0.08 0.54 0.18 116.55 112.78 1pa4 n ASP 12 Ca -0.09 1.45 -0.13 0.00 -1.51 0.00 0.00 54.79 54.52 1pa4 n ASP 12 Cb 0.32 -0.47 -0.08 0.00 2.34 0.00 0.00 41.12 43.23 1pa4 n ASP 12 CO 0.00 0.00 0.00 0.40 0.12 0.00 0.00 177.20 177.72 1pa4 h ILE 13 N 0.00 0.94 -0.01 5.18 2.04 0.15 0.67 117.51 126.49 1pa4 h ILE 13 Ca 0.44 -0.29 0.02 0.00 1.00 0.00 0.00 64.86 66.04 1pa4 h ILE 13 Cb 0.77 1.12 -0.06 0.00 -0.74 0.00 0.00 36.82 37.92 1pa4 h ILE 13 CO -0.85 0.07 -0.53 0.40 0.00 0.00 0.00 178.15 177.24 1pa4 h ILE 14 N -0.31 0.01 0.00 -0.67 5.03 0.30 0.66 117.51 122.53 1pa4 h ILE 14 Ca -0.02 0.00 0.00 0.00 -0.12 0.00 0.00 64.86 64.72 1pa4 h ILE 14 Cb 0.25 0.01 0.00 0.00 -3.03 0.00 0.00 36.82 34.05 1pa4 h ILE 14 CO 0.03 0.00 0.00 -0.09 -0.68 0.00 0.00 178.15 177.41 1pa4 h ARG 15 N -0.66 0.00 0.22 2.37 2.43 0.05 -2.68 114.38 116.11 1pa4 h ARG 15 Ca 0.02 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.18 1pa4 h ARG 15 Cb 0.72 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.27 1pa4 h ARG 15 CO -0.36 0.00 -0.11 1.25 -1.51 0.00 0.00 179.97 179.24 1pa4 h LEU 16 N 0.00 -0.25 -1.85 3.80 5.85 0.28 0.15 115.31 123.29 1pa4 h LEU 16 Ca 0.00 0.01 0.21 0.00 0.84 0.00 0.00 57.88 58.94 1pa4 h LEU 16 Cb 0.03 0.07 -0.04 0.00 0.37 0.00 0.00 40.66 41.08 1pa4 h LEU 16 CO 0.00 -0.14 0.56 0.40 -0.34 0.00 0.00 178.44 178.92 1pa4 h ILE 17 N -0.39 0.64 0.20 4.05 1.08 -1.14 0.63 117.51 122.57 1pa4 h ILE 17 Ca -0.03 -0.05 -0.01 0.00 -0.39 0.00 0.00 64.86 64.38 1pa4 h ILE 17 Cb 0.23 0.50 0.00 0.00 -3.07 0.00 0.00 36.82 34.48 1pa4 h ILE 17 CO 0.05 0.02 -0.09 0.78 -0.69 0.00 0.00 178.15 178.22 1pa4 h ASN 18 N 0.13 -0.22 -1.13 1.72 4.21 -1.37 0.92 115.58 119.84 1pa4 h ASN 18 Ca 0.39 -0.19 0.32 0.00 1.21 0.00 0.00 56.30 58.03 1pa4 h ASN 18 Cb 1.35 0.06 -0.09 0.00 -1.12 0.00 0.00 38.32 38.51 1pa4 h ASN 18 CO -0.06 0.07 0.74 0.03 -1.29 0.00 0.00 177.43 176.92 1pa4 h ARG 19 N -0.53 0.26 0.11 0.81 2.47 0.17 -1.08 114.38 116.59 1pa4 h ARG 19 Ca -0.03 -0.02 -0.01 0.00 -1.26 0.00 0.00 59.98 58.67 1pa4 h ARG 19 Cb 0.40 -0.06 0.00 0.00 -1.65 0.00 0.00 29.97 28.66 1pa4 h ARG 19 CO 0.04 0.17 -0.05 0.00 0.56 0.00 0.00 179.97 180.69 1pa4 h THR 20 N 0.27 0.41 -1.08 2.04 1.03 -1.11 -3.22 112.91 111.24 1pa4 h THR 20 Ca 0.64 -1.14 0.31 0.00 -0.01 0.00 0.00 66.41 66.21 1pa4 h THR 20 Cb 1.86 0.75 -0.04 0.00 -1.07 0.00 0.00 68.15 69.64 1pa4 h THR 20 CO -0.28 0.13 1.04 0.52 -0.01 0.00 0.00 175.52 176.92 1pa4 n VAL 21 N -4.85 0.00 0.00 0.00 0.31 0.29 -1.84 118.33 112.23 1pa4 n VAL 21 Ca -0.04 1.07 0.00 0.00 -0.01 0.00 0.00 64.34 65.36 1pa4 n VAL 21 Cb 0.16 -1.87 0.00 0.00 -0.91 0.00 0.00 33.84 31.22 1pa4 n VAL 21 CO 0.00 0.00 0.00 -0.38 -1.32 0.00 0.00 176.83 175.13 1pa4 n ILE 22 N -3.08 0.00 -1.52 2.52 2.08 -0.87 -2.65 119.36 115.85 1pa4 n ILE 22 Ca 0.24 0.27 -0.33 0.00 0.56 0.00 0.00 62.75 63.50 1pa4 n ILE 22 Cb 1.36 -0.91 0.03 0.00 -0.75 0.00 0.00 39.64 39.37 1pa4 n ILE 22 CO 0.00 0.00 0.00 1.57 0.56 0.00 0.00 176.55 178.68 1pa4 n HIS 23 N 0.00 2.56 0.06 1.39 -0.00 -0.97 -4.34 115.22 113.92 1pa4 n HIS 23 Ca 0.00 -2.39 0.00 0.00 0.46 0.00 0.00 57.72 55.79 1pa4 n HIS 23 Cb 0.00 -1.27 0.00 0.00 -0.12 0.00 0.00 29.99 28.60 1pa4 n HIS 23 CO 0.00 0.00 0.00 0.39 0.46 0.00 0.00 176.34 177.19 1pa4 n GLU 24 N -0.22 0.00 -1.10 1.57 4.71 -0.77 -4.88 120.64 119.96 1pa4 n GLU 24 Ca 0.52 0.00 -0.33 0.00 -0.01 0.00 0.00 57.16 57.34 1pa4 n GLU 24 Cb 0.47 -0.12 -0.03 0.00 -1.01 0.00 0.00 31.44 30.75 1pa4 n GLU 24 CO 0.00 0.00 0.00 -0.89 0.09 0.00 0.00 177.13 176.33 1pa4 n ILE 25 N -3.06 2.97 -1.51 -3.67 2.08 -1.08 -4.87 119.36 110.21 1pa4 n ILE 25 Ca 0.00 -1.99 -0.38 0.00 0.56 0.00 0.00 62.75 60.95 1pa4 n ILE 25 Cb 0.00 -2.36 -0.12 0.00 -0.75 0.00 0.00 39.64 36.41 1pa4 n ILE 25 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 1pa4 n TYR 26 N 4.87 0.75 0.00 1.39 9.36 -1.26 -1.57 117.16 130.70 1pa4 n TYR 26 Ca 0.56 0.28 0.00 0.00 3.32 0.00 0.00 57.90 62.05 1pa4 n TYR 26 Cb 0.24 -2.32 0.00 0.00 -0.63 0.00 0.00 39.34 36.63 1pa4 n TYR 26 CO 0.00 0.00 0.00 0.09 0.22 0.00 0.00 176.86 177.17 1pa4 n ASN 27 N 11.75 0.00 -2.88 2.98 3.02 -1.26 -4.91 115.26 123.95 1pa4 n ASN 27 Ca 0.58 0.00 -0.17 0.00 -0.03 0.00 0.00 54.58 54.97 1pa4 n ASN 27 Cb 0.18 0.00 -0.00 0.00 -0.61 0.00 0.00 39.78 39.35 1pa4 n ASN 27 CO 0.00 0.00 0.00 -1.84 -2.62 0.00 0.00 177.26 172.80 1pa4 n GLU 28 N 0.00 -2.90 0.00 3.52 0.28 -0.61 -4.87 120.64 116.07 1pa4 n GLU 28 Ca 0.00 0.51 0.00 0.00 -0.16 0.00 0.00 57.16 57.51 1pa4 n GLU 28 Cb 0.00 -5.17 0.00 0.00 1.43 0.00 0.00 31.44 27.70 1pa4 n GLU 28 CO 0.00 0.00 0.00 2.41 -0.16 0.00 0.00 177.13 179.38 1pa4 n THR 29 N -3.62 0.00 0.09 3.84 -1.04 -1.26 -3.86 114.28 108.42 1pa4 n THR 29 Ca -0.08 0.43 0.05 0.00 -2.04 0.00 0.00 64.05 62.41 1pa4 n THR 29 Cb 0.57 -1.29 0.27 0.00 -1.82 0.00 0.00 70.33 68.06 1pa4 n THR 29 CO 0.00 0.00 0.00 1.33 -0.64 0.00 0.00 175.07 175.76 1pa4 n VAL 30 N -1.81 1.28 0.36 12.58 0.24 -1.26 -0.33 118.33 129.39 1pa4 n VAL 30 Ca 0.00 0.63 0.04 0.00 -2.04 0.00 0.00 64.34 62.97 1pa4 n VAL 30 Cb 0.00 -1.63 0.19 0.00 -1.47 0.00 0.00 33.84 30.94 1pa4 n VAL 30 CO 0.00 0.00 0.00 1.17 -2.14 0.00 0.00 176.83 175.86 1pa4 n LYS 31 N -1.83 0.11 -0.09 7.34 4.81 -1.25 -1.28 118.16 125.96 1pa4 n LYS 31 Ca -0.01 0.22 -0.14 0.00 -0.87 0.00 0.00 58.31 57.52 1pa4 n LYS 31 Cb 0.10 -1.50 -0.14 0.00 0.02 0.00 0.00 35.03 33.51 1pa4 n LYS 31 CO 0.00 0.00 0.00 -2.37 1.17 0.00 0.00 177.40 176.20 1pa4 n THR 32 N -1.30 1.48 0.00 3.15 5.66 0.55 -4.84 114.28 118.98 1pa4 n THR 32 Ca 0.04 -0.74 0.00 0.00 -3.05 0.00 0.00 64.05 60.30 1pa4 n THR 32 Cb 0.06 -0.95 0.00 0.00 -1.55 0.00 0.00 70.33 67.89 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 1.93 -1.57 0.69 1.09 0.00 -0.40 -4.66 105.19 102.27 1pa4 n GLY 33 Ca -0.36 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.66 1pa4 n GLY 33 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1pa4 n HIS 34 N 0.00 0.00 -1.46 1.61 -0.00 0.15 -4.43 115.22 111.08 1pa4 n HIS 34 Ca 0.00 0.00 -0.35 0.00 -0.00 0.00 0.00 57.72 57.37 1pa4 n HIS 34 Cb 0.00 -1.26 0.09 0.00 -0.00 0.00 0.00 29.99 28.82 1pa4 n HIS 34 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 176.34 176.42 1pa4 s VAL 35 N 0.00 2.04 -0.41 1.59 1.01 -1.19 -3.94 120.40 119.50 1pa4 s VAL 35 Ca 0.00 0.02 0.04 0.00 0.00 0.00 0.00 61.98 62.04 1pa4 s VAL 35 Cb 0.00 -2.75 0.01 0.00 0.00 0.00 0.00 36.38 33.65 1pa4 s VAL 35 CO 0.00 -0.01 0.50 0.35 0.00 0.00 0.00 175.10 175.94 1pa4 n THR 36 N -2.53 0.00 0.11 3.92 -2.24 -1.26 -4.88 114.28 107.39 1pa4 n THR 36 Ca 0.15 -0.48 0.00 0.00 -2.27 0.00 0.00 64.05 61.45 1pa4 n THR 36 Cb 0.49 1.06 0.00 0.00 -2.10 0.00 0.00 70.33 69.78 1pa4 n THR 36 CO 0.00 0.00 0.00 1.57 -0.57 0.00 0.00 175.07 176.07 1pa4 n HIS 37 N -0.13 -2.22 -1.12 4.78 -0.00 -1.26 -5.16 115.22 110.12 1pa4 n HIS 37 Ca 0.02 0.48 0.00 0.00 0.46 0.00 0.00 57.72 58.68 1pa4 n HIS 37 Cb 0.09 1.15 0.00 0.00 -0.12 0.00 0.00 29.99 31.11 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 -3.09 -6.48 -3.43 3.57 3.14 -1.26 -4.92 118.33 105.86 1pa4 n VAL 38 Ca 0.00 1.41 -0.44 0.00 -2.96 0.00 0.00 64.34 62.35 1pa4 n VAL 38 Cb 0.00 -3.34 -0.06 0.00 -1.06 0.00 0.00 33.84 29.37 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 -2.14 2.78 0.77 1.45 2.36 -0.14 -4.93 119.74 119.90 1pa4 s LYS 39 Ca 0.00 -1.78 -0.11 0.00 -2.55 0.00 0.00 55.97 51.53 1pa4 s LYS 39 Cb 0.00 -4.13 0.05 0.00 -1.05 0.00 0.00 37.83 32.70 1pa4 s LYS 39 CO 0.00 -1.27 1.09 -0.51 1.55 0.00 0.00 175.35 176.21 1pa4 s LEU 40 N 1.40 3.01 -0.20 5.43 2.01 -1.26 -0.77 118.68 128.29 1pa4 s LEU 40 Ca 0.05 1.79 -0.09 0.00 0.01 0.00 0.00 54.13 55.89 1pa4 s LEU 40 Cb -0.27 -4.49 0.08 0.00 0.01 0.00 0.00 46.19 41.51 1pa4 s LEU 40 CO 0.01 -2.00 0.47 -0.44 1.01 0.00 0.00 176.35 175.39 1pa4 s SER 41 N -3.44 -0.52 0.00 2.29 0.01 0.81 -4.88 113.70 107.98 1pa4 s SER 41 Ca 0.61 1.06 0.00 0.00 1.31 0.00 0.00 55.95 58.93 1pa4 s SER 41 Cb -0.17 1.20 0.00 0.00 0.21 0.00 0.00 66.02 67.26 1pa4 s SER 41 CO 0.56 -0.22 0.00 -0.67 0.41 0.00 0.00 173.24 173.32 1pa4 n ASP 42 N 4.81 0.00 0.09 2.44 -0.08 -1.26 -2.66 116.55 119.89 1pa4 n ASP 42 Ca -0.16 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.12 1pa4 n ASP 42 Cb 0.53 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.99 1pa4 n ASP 42 CO 0.00 0.00 0.00 -0.90 0.12 0.00 0.00 177.20 176.42 1pa4 n ASP 43 N 4.20 -1.55 -0.47 1.67 5.75 -1.26 -4.97 116.55 119.92 1pa4 n ASP 43 Ca 0.00 0.50 0.00 0.00 -0.01 0.00 0.00 54.79 55.28 1pa4 n ASP 43 Cb 0.00 1.68 0.00 0.00 -1.03 0.00 0.00 41.12 41.77 1pa4 n ASP 43 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1pa4 n LEU 44 N -2.94 0.00 -0.07 -2.12 -0.00 -1.25 -4.96 117.00 105.66 1pa4 n LEU 44 Ca 0.00 -0.97 -0.04 0.00 -0.00 0.00 0.00 56.01 55.00 1pa4 n LEU 44 Cb 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 43.42 43.41 1pa4 n LEU 44 CO 0.00 0.83 -0.27 -0.07 -0.00 0.00 0.00 177.39 177.88 1pa4 h LEU 45 N 0.00 0.00 -8.59 1.47 3.38 -1.78 -3.40 115.31 106.39 1pa4 h LEU 45 Ca 0.00 0.00 -0.68 0.00 0.09 0.00 0.00 57.88 57.29 1pa4 h LEU 45 Cb 1.07 0.00 -0.22 0.00 0.09 0.00 0.00 40.66 41.61 1pa4 h LEU 45 CO 0.00 0.69 -0.53 -1.00 0.09 0.00 0.00 178.44 177.69 1pa4 s HIS 46 N -2.08 3.19 -0.31 1.13 3.76 -1.09 -2.24 115.29 117.66 1pa4 s HIS 46 Ca -0.11 -0.50 0.02 0.00 -0.15 0.00 0.00 55.06 54.32 1pa4 s HIS 46 Cb 0.02 -2.39 0.09 0.00 1.11 0.00 0.00 32.58 31.41 1pa4 s HIS 46 CO 0.17 -0.44 0.04 0.08 -0.85 0.00 0.00 174.74 173.73 1pa4 s VAL 47 N 1.64 1.85 -0.96 -0.90 1.01 -1.24 -0.13 120.40 121.67 1pa4 s VAL 47 Ca 0.05 -1.93 -0.24 0.00 0.00 0.00 0.00 61.98 59.86 1pa4 s VAL 47 Cb -0.17 -2.31 0.04 0.00 0.00 0.00 0.00 36.38 33.94 1pa4 s VAL 47 CO 0.07 -0.51 1.46 -0.89 0.00 0.00 0.00 175.10 175.24 1pa4 s THR 48 N 1.14 3.84 -0.26 3.92 2.01 0.05 0.26 115.64 126.60 1pa4 s THR 48 Ca 0.07 -0.52 -0.20 0.00 0.31 0.00 0.00 61.69 61.35 1pa4 s THR 48 Cb -0.19 -4.94 -0.02 0.00 0.01 0.00 0.00 72.50 67.36 1pa4 s THR 48 CO -0.12 -1.84 0.59 0.68 -0.69 0.00 0.00 174.62 173.25 1pa4 s VAL 49 N 5.54 5.01 0.12 3.82 -7.23 0.13 -0.96 120.40 126.82 1pa4 s VAL 49 Ca 0.46 1.02 -0.01 0.00 -1.81 0.00 0.00 61.98 61.64 1pa4 s VAL 49 Cb -0.02 -3.91 -0.20 0.00 0.56 0.00 0.00 36.38 32.81 1pa4 s VAL 49 CO -0.05 0.03 1.28 1.88 -0.31 0.00 0.00 175.10 177.93 1pa4 h TYR 50 N 7.97 0.44 0.00 2.82 -1.99 -1.87 0.33 116.97 124.66 1pa4 h TYR 50 Ca -0.27 -0.26 0.00 0.00 2.00 0.00 0.00 58.73 60.19 1pa4 h TYR 50 Cb 1.13 -0.04 0.00 0.00 2.00 0.00 0.00 36.73 39.82 1pa4 h TYR 50 CO 0.76 1.12 0.00 1.28 -0.00 0.00 0.00 178.16 181.32 1pa4 n LEU 51 N -3.63 0.00 -3.83 3.88 4.77 -1.26 -3.94 117.00 112.99 1pa4 n LEU 51 Ca -0.06 0.00 -0.36 0.00 -0.03 0.00 0.00 56.01 55.56 1pa4 n LEU 51 Cb 0.89 0.00 0.03 0.00 -2.33 0.00 0.00 43.42 42.01 1pa4 n LEU 51 CO 0.51 0.00 -0.11 -0.67 -1.33 0.00 0.00 177.39 175.78 1pa4 n ASP 52 N 2.71 -4.91 -4.52 -1.43 -0.08 -1.25 0.30 116.55 107.37 1pa4 n ASP 52 Ca 0.00 -1.10 -0.43 0.00 -1.51 0.00 0.00 54.79 51.75 1pa4 n ASP 52 Cb 0.00 -2.60 0.00 0.00 2.34 0.00 0.00 41.12 40.86 1pa4 n ASP 52 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1pa4 n TYR 54 N 6.97 -2.05 0.00 0.00 4.02 -1.26 -2.88 117.16 121.96 1pa4 n TYR 54 Ca 0.43 0.85 0.00 0.00 -0.01 0.00 0.00 57.90 59.17 1pa4 n TYR 54 Cb 0.44 -2.39 0.00 0.00 -0.02 0.00 0.00 39.34 37.37 1pa4 n TYR 54 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 176.86 175.94 1pa4 n ASN 55 N -1.98 0.00 0.00 7.72 3.02 -1.26 -2.71 115.26 120.05 1pa4 n ASN 55 Ca -0.26 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.29 1pa4 n ASN 55 Cb 0.66 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.83 1pa4 n ASN 55 CO 0.00 0.00 0.00 -2.11 -2.62 0.00 0.00 177.26 172.53 1pa4 n ARG 56 N 0.00 0.00 0.18 3.52 -4.01 -1.14 -4.92 116.66 110.30 1pa4 n ARG 56 Ca 0.00 0.00 0.10 0.00 -1.04 0.00 0.00 57.85 56.91 1pa4 n ARG 56 Cb 0.00 0.00 0.11 0.00 -3.04 0.00 0.00 32.46 29.53 1pa4 n ARG 56 CO 0.00 0.00 0.00 0.93 -3.04 0.00 0.00 177.63 175.52 1pa4 h GLU 57 N 0.00 0.00 0.00 2.89 5.08 -1.61 -3.32 114.58 117.62 1pa4 h GLU 57 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1pa4 h GLU 57 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1pa4 h GLU 57 CO 0.00 0.08 0.00 1.04 -1.00 0.00 0.00 179.01 179.13 1pa4 n GLN 58 N -3.04 0.37 -0.17 2.33 3.00 -1.26 -4.81 117.38 113.79 1pa4 n GLN 58 Ca 0.03 -0.59 -0.05 0.00 -0.01 0.00 0.00 57.00 56.38 1pa4 n GLN 58 Cb 0.57 -0.76 0.01 0.00 0.00 0.00 0.00 30.24 30.07 1pa4 n GLN 58 CO 0.00 0.00 0.00 0.97 0.00 0.00 0.00 177.06 178.03 1pa4 h ILE 59 N 0.90 0.24 -1.20 5.09 6.09 -1.77 0.89 117.51 127.75 1pa4 h ILE 59 Ca 0.00 0.00 0.39 0.00 -1.37 0.00 0.00 64.86 63.88 1pa4 h ILE 59 Cb 0.46 0.24 -0.13 0.00 0.47 0.00 0.00 36.82 37.86 1pa4 h ILE 59 CO 0.00 0.00 0.75 -0.78 -3.07 0.00 0.00 178.15 175.05 1pa4 h ASP 60 N -0.15 0.32 0.05 2.19 1.82 -1.87 1.88 116.42 120.65 1pa4 h ASP 60 Ca 0.23 0.15 -0.06 0.00 -0.39 0.00 0.00 57.03 56.96 1pa4 h ASP 60 Cb 0.52 0.13 0.01 0.00 0.68 0.00 0.00 39.33 40.67 1pa4 h ASP 60 CO -0.62 -0.17 -0.28 0.03 -1.61 0.00 0.00 179.24 176.60 1pa4 h ARG 61 N 0.15 0.10 0.23 0.28 2.47 0.21 -2.20 114.38 115.63 1pa4 h ARG 61 Ca 0.78 -0.17 -0.01 0.00 -1.26 0.00 0.00 59.98 59.32 1pa4 h ARG 61 Cb 2.26 0.06 0.00 0.00 -1.65 0.00 0.00 29.97 30.65 1pa4 h ARG 61 CO -0.47 1.08 -0.11 0.28 0.56 0.00 0.00 179.97 181.31 1pa4 h VAL 62 N -0.78 0.00 -0.76 2.04 2.07 0.38 0.28 116.25 119.47 1pa4 h VAL 62 Ca -0.05 -0.05 0.17 0.00 0.82 0.00 0.00 66.70 67.60 1pa4 h VAL 62 Cb 1.22 0.00 -0.12 0.00 -1.52 0.00 0.00 31.29 30.87 1pa4 h VAL 62 CO 0.05 0.00 0.14 0.58 0.02 0.00 0.00 177.57 178.36 1pa4 h VAL 63 N -0.36 0.44 -0.83 2.57 2.07 0.24 1.63 116.25 122.01 1pa4 h VAL 63 Ca -0.03 -0.07 0.03 0.00 0.82 0.00 0.00 66.70 67.44 1pa4 h VAL 63 Cb 0.24 0.20 -0.04 0.00 -1.52 0.00 0.00 31.29 30.17 1pa4 h VAL 63 CO 0.05 0.04 0.54 1.23 0.02 0.00 0.00 177.57 179.46 1pa4 h GLY 64 N 0.22 1.17 1.23 2.17 0.00 -1.34 -1.81 103.07 104.70 1pa4 h GLY 64 Ca 0.44 -0.41 -0.29 0.00 0.00 0.00 0.00 47.33 47.07 1pa4 h GLY 64 CO -0.57 0.37 -1.16 0.00 0.00 0.00 0.00 176.54 175.18 1pa4 h ALA 65 N 1.51 0.05 -0.15 3.60 0.00 0.39 -3.13 119.26 121.53 1pa4 h ALA 65 Ca 0.32 -0.74 0.04 0.00 0.00 0.00 0.00 54.91 54.53 1pa4 h ALA 65 Cb -0.02 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 1pa4 h ALA 65 CO -0.09 0.69 0.23 0.74 0.00 0.00 0.00 179.25 180.83 1pa4 h PHE 66 N 0.33 0.00 0.65 0.00 -1.00 0.27 -0.31 116.94 116.89 1pa4 h PHE 66 Ca -0.16 0.00 -0.03 0.00 2.81 0.00 0.00 57.97 60.58 1pa4 h PHE 66 Cb 1.82 0.00 0.01 0.00 3.61 0.00 0.00 35.95 41.39 1pa4 h PHE 66 CO 0.11 0.00 -0.31 -0.97 -1.61 0.00 0.00 178.31 175.53 1pa4 h ASN 67 N 0.00 -0.74 0.22 2.17 -1.24 -1.29 -2.11 115.58 112.59 1pa4 h ASN 67 Ca 0.07 0.03 0.00 0.00 0.71 0.00 0.00 56.30 57.11 1pa4 h ASN 67 Cb 0.54 0.19 0.00 0.00 0.73 0.00 0.00 38.32 39.78 1pa4 h ASN 67 CO -0.00 -0.50 0.00 0.00 -1.29 0.00 0.00 177.43 175.64 1pa4 n GLN 68 N -4.50 0.42 0.06 6.67 6.02 -0.87 -2.15 117.38 123.03 1pa4 n GLN 68 Ca -0.11 0.06 -0.07 0.00 -0.01 0.00 0.00 57.00 56.87 1pa4 n GLN 68 Cb 0.34 -1.50 -0.12 0.00 1.02 0.00 0.00 30.24 29.99 1pa4 n GLN 68 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1pa4 h ALA 69 N 3.06 0.38 -1.53 -1.58 0.00 -0.57 -3.25 119.26 115.77 1pa4 h ALA 69 Ca 0.00 -0.94 0.44 0.00 0.00 0.00 0.00 54.91 54.41 1pa4 h ALA 69 Cb 0.11 -0.11 -0.06 0.00 0.00 0.00 0.00 17.79 17.73 1pa4 h ALA 69 CO 0.00 1.26 1.33 0.87 0.00 0.00 0.00 179.25 182.71 1pa4 h LYS 70 N 0.00 0.00 0.59 0.00 1.57 -0.87 0.64 116.57 118.50 1pa4 h LYS 70 Ca -0.03 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.72 1pa4 h LYS 70 Cb 1.78 0.00 0.01 0.00 0.08 0.00 0.00 32.23 34.10 1pa4 h LYS 70 CO 0.13 0.00 -0.28 0.78 -0.57 0.00 0.00 179.45 179.50 1pa4 h GLY 71 N 0.00 -0.83 0.89 3.86 0.00 -1.79 0.35 103.07 105.56 1pa4 h GLY 71 Ca 0.73 0.31 -0.01 0.00 0.00 0.00 0.00 47.33 48.36 1pa4 h GLY 71 CO -0.01 -0.30 0.07 -0.39 0.00 0.00 0.00 176.54 175.91 1pa4 h VAL 72 N -1.13 1.14 0.63 4.60 -1.51 -0.15 0.11 116.25 119.94 1pa4 h VAL 72 Ca -0.08 -0.42 -0.02 0.00 -1.23 0.00 0.00 66.70 64.95 1pa4 h VAL 72 Cb 0.61 1.13 -0.01 0.00 -2.13 0.00 0.00 31.29 30.89 1pa4 h VAL 72 CO 0.13 0.13 -0.47 -0.26 -1.23 0.00 0.00 177.57 175.87 1pa4 h PHE 73 N 0.11 -1.27 -0.10 5.19 0.04 -0.50 0.18 116.94 120.59 1pa4 h PHE 73 Ca 0.05 -0.00 0.03 0.00 2.80 0.00 0.00 57.97 60.85 1pa4 h PHE 73 Cb 0.15 0.47 -0.00 0.00 2.20 0.00 0.00 35.95 38.77 1pa4 h PHE 73 CO -0.02 -0.67 0.13 1.03 -0.60 0.00 0.00 178.31 178.18 1pa4 h SER 74 N -1.06 0.00 0.85 2.17 0.87 -0.27 0.26 113.55 116.37 1pa4 h SER 74 Ca -0.08 0.00 -0.18 0.00 -1.23 0.00 0.00 61.79 60.30 1pa4 h SER 74 Cb 0.88 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 62.82 1pa4 h SER 74 CO 0.03 0.00 -0.86 -0.09 -0.53 0.00 0.00 176.83 175.38 1pa4 h ARG 75 N 0.00 0.00 0.22 2.24 2.43 0.42 -1.79 114.38 117.89 1pa4 h ARG 75 Ca 0.05 -0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.22 1pa4 h ARG 75 Cb 0.31 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 29.84 1pa4 h ARG 75 CO -0.00 0.86 -0.23 0.28 -1.51 0.00 0.00 179.97 179.36 1pa4 h VAL 76 N 0.00 0.50 -0.03 0.20 2.07 0.25 0.96 116.25 120.19 1pa4 h VAL 76 Ca -0.01 0.00 -0.12 0.00 0.82 0.00 0.00 66.70 67.39 1pa4 h VAL 76 Cb 1.51 0.50 -0.01 0.00 -1.52 0.00 0.00 31.29 31.77 1pa4 h VAL 76 CO 0.11 0.00 -0.54 -0.07 0.02 0.00 0.00 177.57 177.09 1pa4 h LEU 77 N -0.49 0.10 -0.98 2.57 4.07 -1.60 -2.85 115.31 116.13 1pa4 h LEU 77 Ca 0.00 -0.05 0.06 0.00 0.08 0.00 0.00 57.88 57.97 1pa4 h LEU 77 Cb 0.46 -0.03 -0.06 0.00 1.08 0.00 0.00 40.66 42.11 1pa4 h LEU 77 CO -0.06 0.62 0.63 0.00 -1.08 0.00 0.00 178.44 178.55 1pa4 h ALA 78 N 1.38 1.35 -1.85 1.53 0.00 -0.56 -0.58 119.26 120.53 1pa4 h ALA 78 Ca -0.00 -0.03 0.54 0.00 0.00 0.00 0.00 54.91 55.42 1pa4 h ALA 78 Cb 0.98 -0.31 -0.08 0.00 0.00 0.00 0.00 17.79 18.38 1pa4 h ALA 78 CO 0.08 0.45 1.32 1.58 0.00 0.00 0.00 179.25 182.68 1pa4 n HIS 79 N -4.51 0.04 0.00 0.00 -0.00 0.26 -2.72 115.22 108.29 1pa4 n HIS 79 Ca 0.15 0.04 0.00 0.00 -0.00 0.00 0.00 57.72 57.90 1pa4 n HIS 79 Cb 0.16 -0.51 0.00 0.00 -0.00 0.00 0.00 29.99 29.64 1pa4 n HIS 79 CO 0.00 0.00 0.00 0.09 -0.00 0.00 0.00 176.34 176.43 1pa4 n ASN 80 N -3.86 0.00 -4.75 0.26 4.13 -0.31 -5.01 115.26 105.72 1pa4 n ASN 80 Ca 0.42 0.00 -0.37 0.00 1.68 0.00 0.00 54.58 56.31 1pa4 n ASN 80 Cb 1.89 -0.12 0.03 0.00 -1.54 0.00 0.00 39.78 40.04 1pa4 n ASN 80 CO 0.00 0.00 0.00 -0.76 0.28 0.00 0.00 177.26 176.78 1pa4 s LEU 81 N -3.48 3.76 -0.11 3.41 2.01 -0.71 -4.95 118.68 118.61 1pa4 s LEU 81 Ca 0.00 2.51 0.24 0.00 0.01 0.00 0.00 54.13 56.89 1pa4 s LEU 81 Cb 0.00 -4.45 0.46 0.00 0.01 0.00 0.00 46.19 42.21 1pa4 s LEU 81 CO 0.00 -1.53 1.15 0.00 1.01 0.00 0.00 176.35 176.98 1pa4 n TYR 82 N -1.29 0.55 -4.28 0.29 4.11 -1.26 -4.18 117.16 111.10 1pa4 n TYR 82 Ca 0.12 -1.21 -0.23 0.00 -0.00 0.00 0.00 57.90 56.58 1pa4 n TYR 82 Cb 0.48 -0.19 -0.07 0.00 -0.00 0.00 0.00 39.34 39.56 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 -1.66 3.23 0.00 -3.48 0.20 -1.26 -5.04 118.68 110.67 1pa4 s LEU 83 Ca 0.32 -0.61 0.00 0.00 0.69 0.00 0.00 54.13 54.52 1pa4 s LEU 83 Cb 0.36 -1.76 0.00 0.00 -0.43 0.00 0.00 46.19 44.36 1pa4 s LEU 83 CO -0.11 0.00 0.20 0.00 -0.29 0.00 0.00 176.35 176.15 1pa4 n ALA 84 N -0.87 0.00 -1.22 5.97 0.00 -1.26 -2.05 120.51 121.08 1pa4 n ALA 84 Ca -0.07 0.00 -0.21 0.00 0.00 0.00 0.00 53.44 53.16 1pa4 n ALA 84 Cb 0.59 0.07 -0.11 0.00 0.00 0.00 0.00 19.45 20.00 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 -0.35 2.52 -0.02 0.00 4.01 -1.26 -4.13 118.16 118.92 1pa4 n LYS 85 Ca 0.00 -1.65 -0.10 0.00 -0.51 0.00 0.00 58.31 56.06 1pa4 n LYS 85 Cb 0.00 -2.20 -0.14 0.00 -0.51 0.00 0.00 35.03 32.18 1pa4 n LYS 85 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1pa4 n ALA 86 N 2.25 1.45 -3.04 7.82 0.00 -0.87 -4.99 120.51 123.13 1pa4 n ALA 86 Ca 0.51 -0.79 -0.09 0.00 0.00 0.00 0.00 53.44 53.07 1pa4 n ALA 86 Cb 0.69 -0.80 -0.06 0.00 0.00 0.00 0.00 19.45 19.28 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 -2.59 0.01 0.00 0.00 -7.23 -1.26 -4.47 120.40 104.86 1pa4 s VAL 87 Ca -0.06 -1.45 0.00 0.00 -1.81 0.00 0.00 61.98 58.65 1pa4 s VAL 87 Cb 0.08 -2.19 0.00 0.00 0.56 0.00 0.00 36.38 34.83 1pa4 s VAL 87 CO 0.82 -0.03 0.00 0.00 -0.31 0.00 0.00 175.10 175.58 1pa4 n GLN 88 N -0.36 0.00 -2.42 4.82 10.64 -0.95 -5.00 117.38 124.11 1pa4 n GLN 88 Ca -0.02 0.00 -0.42 0.00 -1.83 0.00 0.00 57.00 54.73 1pa4 n GLN 88 Cb 0.62 0.00 -0.03 0.00 -0.86 0.00 0.00 30.24 29.98 1pa4 n GLN 88 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.06 175.65 1pa4 s ILE 89 N 0.00 4.11 -0.04 -0.39 1.01 -1.26 -3.72 121.20 120.91 1pa4 s ILE 89 Ca 0.00 1.48 -0.15 0.00 0.00 0.00 0.00 60.65 61.98 1pa4 s ILE 89 Cb 0.00 -3.95 -0.05 0.00 0.01 0.00 0.00 42.46 38.47 1pa4 s ILE 89 CO 0.00 0.06 0.41 -2.28 0.00 0.00 0.00 174.94 173.13 1pa4 s HIS 90 N 1.66 3.66 -0.16 3.97 2.46 0.14 -4.89 115.29 122.13 1pa4 s HIS 90 Ca 0.58 0.93 -0.10 0.00 0.47 0.00 0.00 55.06 56.94 1pa4 s HIS 90 Cb -0.28 -2.34 -0.05 0.00 -0.13 0.00 0.00 32.58 29.78 1pa4 s HIS 90 CO 0.26 0.51 0.16 -0.59 -2.47 0.00 0.00 174.74 172.62 1pa4 s PHE 91 N -0.59 3.50 0.17 3.88 -0.12 -1.26 -0.70 117.98 122.86 1pa4 s PHE 91 Ca 0.23 0.46 -0.08 0.00 -0.05 0.00 0.00 56.93 57.50 1pa4 s PHE 91 Cb -0.16 -2.11 -0.01 0.00 -0.63 0.00 0.00 43.02 40.11 1pa4 s PHE 91 CO 0.12 0.45 0.27 0.08 -0.05 0.00 0.00 175.22 176.09 1pa4 s VAL 92 N -0.17 0.06 0.00 -2.49 1.01 0.11 -4.87 120.40 114.05 1pa4 s VAL 92 Ca 0.12 -1.51 0.00 0.00 0.00 0.00 0.00 61.98 60.60 1pa4 s VAL 92 Cb -0.12 -1.97 0.00 0.00 0.00 0.00 0.00 36.38 34.30 1pa4 s VAL 92 CO 0.01 -0.26 0.00 2.29 0.00 0.00 0.00 175.10 177.15 1pa4 n LYS 93 N -0.22 0.00 -2.07 2.72 2.85 -1.25 -3.88 118.16 116.30 1pa4 n LYS 93 Ca -0.06 0.00 -0.01 0.00 -1.05 0.00 0.00 58.31 57.19 1pa4 n LYS 93 Cb 0.63 -0.20 0.05 0.00 -0.65 0.00 0.00 35.03 34.86 1pa4 n LYS 93 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 177.40 173.88 1pa4 n ASP 94 N -2.21 -0.70 0.26 -5.58 2.03 -1.26 -4.82 116.55 104.28 1pa4 n ASP 94 Ca 0.00 -1.55 0.13 0.00 0.52 0.00 0.00 54.79 53.88 1pa4 n ASP 94 Cb 0.03 0.37 0.73 0.00 -0.72 0.00 0.00 41.12 41.54 1pa4 n ASP 94 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 1pa4 h LYS 95 N 0.53 0.00 -0.28 -0.67 1.79 -1.98 0.62 116.57 116.58 1pa4 h LYS 95 Ca -0.22 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.25 1pa4 h LYS 95 Cb 1.14 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.79 1pa4 h LYS 95 CO -0.09 0.11 0.00 0.00 -1.08 0.00 0.00 179.45 178.39 1pa4 n ALA 96 N -2.29 2.52 -3.95 3.86 0.00 -1.26 -4.84 120.51 114.54 1pa4 n ALA 96 Ca -0.02 -0.08 -0.28 0.00 0.00 0.00 0.00 53.44 53.06 1pa4 n ALA 96 Cb 0.23 -1.00 -0.00 0.00 0.00 0.00 0.00 19.45 18.68 1pa4 n ALA 96 CO 0.00 0.00 0.00 1.51 0.00 0.00 0.00 177.50 179.01 1pa4 n ILE 97 N -0.27 -2.68 -0.79 0.00 0.13 0.21 -4.79 119.36 111.18 1pa4 n ILE 97 Ca 0.01 -0.29 -0.09 0.00 -1.10 0.00 0.00 62.75 61.29 1pa4 n ILE 97 Cb 0.10 -2.70 -0.03 0.00 -0.84 0.00 0.00 39.64 36.17 1pa4 n ILE 97 CO 0.00 0.00 0.00 0.47 2.80 0.00 0.00 176.55 179.82 1pa4 n ASP 98 N -2.90 5.68 0.00 9.51 8.00 -1.25 -3.40 116.55 132.19 1pa4 n ASP 98 Ca -0.15 -2.64 0.00 0.00 0.71 0.00 0.00 54.79 52.70 1pa4 n ASP 98 Cb 0.61 -1.19 0.00 0.00 -0.02 0.00 0.00 41.12 40.52 1pa4 n ASP 98 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 1pa4 n ASN 99 N 1.40 0.00 0.00 -2.24 5.15 -1.26 -5.07 115.26 113.24 1pa4 n ASN 99 Ca 0.20 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 54.18 1pa4 n ASN 99 Cb 0.61 0.15 0.00 0.00 -0.53 0.00 0.00 39.78 40.01 1pa4 n ASN 99 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1pa4 n ALA 100 N -1.72 -0.06 1.38 5.20 0.00 -1.22 -5.28 120.51 118.81 1pa4 n ALA 100 Ca 0.00 0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.55 1pa4 n ALA 100 Cb 0.00 -0.06 0.65 0.00 0.00 0.00 0.00 19.45 20.04 1pa4 n ALA 100 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 177.50 177.38