#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 0.32 0.00 1.64 1.02 -1.26 -5.03 120.64 117.34 1pa4 n GLU 7 Ca 0.00 -1.11 0.00 0.00 -0.02 0.00 0.00 57.16 56.03 1pa4 n GLU 7 Cb 0.00 -0.59 0.00 0.00 -0.02 0.00 0.00 31.44 30.83 1pa4 n GLU 7 CO 0.00 0.00 0.00 2.89 1.18 0.00 0.00 177.13 181.20 1pa4 n ARG 8 N 1.90 0.00 -0.31 3.49 1.85 -1.26 -0.51 116.66 121.82 1pa4 n ARG 8 Ca 0.07 0.00 0.15 0.00 -1.00 0.00 0.00 57.85 57.07 1pa4 n ARG 8 Cb 0.66 -0.04 0.32 0.00 -1.05 0.00 0.00 32.46 32.36 1pa4 n ARG 8 CO 0.00 0.00 0.00 1.37 -0.01 0.00 0.00 177.63 178.99 1pa4 h LEU 9 N 0.00 -0.06 -0.19 2.89 -0.00 -1.99 -0.35 115.31 115.62 1pa4 h LEU 9 Ca 0.00 0.22 0.02 0.00 -0.00 0.00 0.00 57.88 58.12 1pa4 h LEU 9 Cb 0.00 0.31 -0.03 0.00 -0.00 0.00 0.00 40.66 40.94 1pa4 h LEU 9 CO 0.00 -0.22 -0.21 -0.33 -0.00 0.00 0.00 178.44 177.68 1pa4 h GLU 10 N 0.15 -0.12 -0.09 0.17 4.39 -1.98 1.24 114.58 118.34 1pa4 h GLU 10 Ca 0.59 0.01 0.03 0.00 0.34 0.00 0.00 59.36 60.33 1pa4 h GLU 10 Cb 1.25 0.03 -0.00 0.00 -0.10 0.00 0.00 28.75 29.92 1pa4 h GLU 10 CO -0.72 -0.08 0.35 -0.97 -1.16 0.00 0.00 179.01 176.43 1pa4 h ASN 11 N -0.13 0.00 -0.07 1.42 -0.73 0.88 0.45 115.58 117.41 1pa4 h ASN 11 Ca 0.03 0.00 -0.09 0.00 1.87 0.00 0.00 56.30 58.11 1pa4 h ASN 11 Cb 0.21 0.00 0.00 0.00 0.27 0.00 0.00 38.32 38.81 1pa4 h ASN 11 CO -0.25 0.00 -0.32 -0.78 -0.37 0.00 0.00 177.43 175.72 1pa4 h ASP 12 N 0.00 0.40 -0.33 1.15 3.58 0.22 0.17 116.42 121.61 1pa4 h ASP 12 Ca 0.04 -0.65 -0.15 0.00 0.42 0.00 0.00 57.03 56.70 1pa4 h ASP 12 Cb 0.75 -0.12 -0.00 0.00 1.72 0.00 0.00 39.33 41.68 1pa4 h ASP 12 CO -0.00 0.98 -0.37 0.40 -2.88 0.00 0.00 179.24 177.37 1pa4 h ILE 13 N -0.16 1.28 0.37 2.25 5.03 0.39 0.11 117.51 126.79 1pa4 h ILE 13 Ca -0.02 -1.54 -0.02 0.00 -0.12 0.00 0.00 64.86 63.16 1pa4 h ILE 13 Cb 0.97 1.50 0.00 0.00 -3.03 0.00 0.00 36.82 36.27 1pa4 h ILE 13 CO 0.07 0.51 -0.18 0.40 -0.68 0.00 0.00 178.15 178.26 1pa4 h ILE 14 N 0.62 0.64 0.00 -0.67 5.03 -0.64 -2.03 117.51 120.45 1pa4 h ILE 14 Ca 0.05 -0.30 0.00 0.00 -0.12 0.00 0.00 64.86 64.49 1pa4 h ILE 14 Cb 0.96 0.79 0.00 0.00 -3.03 0.00 0.00 36.82 35.54 1pa4 h ILE 14 CO 0.09 0.06 0.00 -1.14 -0.68 0.00 0.00 178.15 176.48 1pa4 n ARG 15 N -5.24 0.16 0.03 2.37 0.63 0.59 -2.37 116.66 112.83 1pa4 n ARG 15 Ca -0.10 0.48 -0.01 0.00 -0.92 0.00 0.00 57.85 57.29 1pa4 n ARG 15 Cb 0.26 -1.85 -0.01 0.00 0.45 0.00 0.00 32.46 31.30 1pa4 n ARG 15 CO 0.00 0.00 0.00 -0.07 -2.51 0.00 0.00 177.63 175.05 1pa4 h LEU 16 N 0.00 -0.07 -2.04 6.15 3.38 -0.03 0.28 115.31 122.98 1pa4 h LEU 16 Ca 0.00 0.00 0.13 0.00 0.09 0.00 0.00 57.88 58.10 1pa4 h LEU 16 Cb 0.24 0.02 -0.02 0.00 0.09 0.00 0.00 40.66 40.99 1pa4 h LEU 16 CO 0.00 -0.03 0.36 0.40 0.09 0.00 0.00 178.44 179.26 1pa4 h ILE 17 N -0.12 0.60 0.05 1.22 1.08 -1.45 -1.90 117.51 116.99 1pa4 h ILE 17 Ca -0.01 0.00 -0.00 0.00 -0.39 0.00 0.00 64.86 64.46 1pa4 h ILE 17 Cb 0.07 0.73 0.00 0.00 -3.07 0.00 0.00 36.82 34.55 1pa4 h ILE 17 CO 0.01 0.00 -0.02 -1.13 -0.69 0.00 0.00 178.15 176.32 1pa4 h ASN 18 N 0.00 -0.06 -0.92 1.72 -1.24 -1.40 -2.12 115.58 111.56 1pa4 h ASN 18 Ca 0.21 0.00 0.27 0.00 0.71 0.00 0.00 56.30 57.48 1pa4 h ASN 18 Cb 0.92 0.02 -0.04 0.00 0.73 0.00 0.00 38.32 39.95 1pa4 h ASN 18 CO -0.00 -0.02 1.09 -0.09 -1.29 0.00 0.00 177.43 177.12 1pa4 h ARG 19 N -0.10 0.00 -0.04 6.67 1.12 0.01 1.69 114.38 123.72 1pa4 h ARG 19 Ca -0.01 0.00 -0.09 0.00 -1.11 0.00 0.00 59.98 58.78 1pa4 h ARG 19 Cb 0.05 0.00 0.01 0.00 -0.01 0.00 0.00 29.97 30.02 1pa4 h ARG 19 CO 0.01 0.00 -0.31 1.15 -3.11 0.00 0.00 179.97 177.71 1pa4 h THR 20 N 0.00 1.46 0.00 0.20 2.02 -1.22 0.42 112.91 115.79 1pa4 h THR 20 Ca 0.44 -1.82 -0.09 0.00 0.77 0.00 0.00 66.41 65.71 1pa4 h THR 20 Cb 2.62 2.50 -0.01 0.00 -1.74 0.00 0.00 68.15 71.52 1pa4 h THR 20 CO -0.00 0.51 -0.43 0.58 0.37 0.00 0.00 175.52 176.55 1pa4 h VAL 21 N -0.28 1.02 0.17 3.16 2.07 0.30 2.66 116.25 125.35 1pa4 h VAL 21 Ca -0.03 -1.64 -0.25 0.00 0.82 0.00 0.00 66.70 65.60 1pa4 h VAL 21 Cb 1.00 1.96 0.03 0.00 -1.52 0.00 0.00 31.29 32.76 1pa4 h VAL 21 CO 0.06 0.42 -1.10 0.16 0.02 0.00 0.00 177.57 177.13 1pa4 h ILE 22 N 0.00 1.39 -0.04 4.57 -0.00 -0.41 -3.26 117.51 119.77 1pa4 h ILE 22 Ca -0.00 -2.56 0.00 0.00 -0.00 0.00 0.00 64.86 62.29 1pa4 h ILE 22 Cb 0.93 3.05 0.00 0.00 -0.00 0.00 0.00 36.82 40.80 1pa4 h ILE 22 CO 0.06 0.75 0.00 0.00 -0.00 0.00 0.00 178.15 178.95 1pa4 n HIS 23 N -3.94 0.03 -3.12 0.16 1.44 0.15 -4.91 115.22 105.03 1pa4 n HIS 23 Ca -0.15 -0.01 0.00 0.00 -2.01 0.00 0.00 57.72 55.55 1pa4 n HIS 23 Cb 0.94 0.00 0.00 0.00 0.12 0.00 0.00 29.99 31.05 1pa4 n HIS 23 CO 0.00 0.00 0.00 -1.91 -2.81 0.00 0.00 176.34 171.62 1pa4 n GLU 24 N 0.73 0.00 -0.87 -1.40 4.07 0.89 -4.90 120.64 119.17 1pa4 n GLU 24 Ca 0.17 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.27 1pa4 n GLU 24 Cb 0.47 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.85 1pa4 n GLU 24 CO 0.00 0.00 0.00 -0.89 -0.06 0.00 0.00 177.13 176.18 1pa4 n ILE 25 N 0.00 0.00 -3.60 6.31 2.08 -1.25 -3.68 119.36 119.22 1pa4 n ILE 25 Ca 0.00 0.00 -0.19 0.00 0.56 0.00 0.00 62.75 63.12 1pa4 n ILE 25 Cb 0.00 -0.59 -0.03 0.00 -0.75 0.00 0.00 39.64 38.27 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 -2.18 -0.67 -4.13 1.39 4.01 -1.26 0.26 117.16 114.58 1pa4 n TYR 26 Ca 0.00 0.22 -0.28 0.00 -0.16 0.00 0.00 57.90 57.68 1pa4 n TYR 26 Cb 0.23 -1.45 -0.09 0.00 -0.31 0.00 0.00 39.34 37.72 1pa4 n TYR 26 CO 0.00 0.00 0.00 -1.71 -0.46 0.00 0.00 176.86 174.69 1pa4 n ASN 27 N -1.13 0.76 0.00 7.72 2.85 -1.24 -4.84 115.26 119.37 1pa4 n ASN 27 Ca -0.13 -1.14 0.00 0.00 -0.11 0.00 0.00 54.58 53.20 1pa4 n ASN 27 Cb 0.34 -1.42 0.00 0.00 1.24 0.00 0.00 39.78 39.94 1pa4 n ASN 27 CO 0.00 0.00 0.00 1.21 -2.11 0.00 0.00 177.26 176.36 1pa4 n GLU 28 N -4.18 0.00 0.00 1.20 2.13 0.72 -4.95 120.64 115.56 1pa4 n GLU 28 Ca -0.28 0.34 0.00 0.00 0.66 0.00 0.00 57.16 57.89 1pa4 n GLU 28 Cb 0.62 -1.34 0.00 0.00 0.27 0.00 0.00 31.44 30.98 1pa4 n GLU 28 CO 0.00 0.00 0.00 -2.37 -0.41 0.00 0.00 177.13 174.35 1pa4 n THR 29 N -1.53 0.00 -0.26 6.31 5.66 -1.26 -4.91 114.28 118.28 1pa4 n THR 29 Ca 0.00 0.00 0.32 0.00 -3.05 0.00 0.00 64.05 61.32 1pa4 n THR 29 Cb 0.00 0.00 0.55 0.00 -1.55 0.00 0.00 70.33 69.33 1pa4 n THR 29 CO 0.00 0.00 0.00 -0.37 -3.05 0.00 0.00 175.07 171.65 1pa4 h VAL 30 N 0.00 0.06 0.00 1.08 -1.51 -1.85 2.01 116.25 116.04 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 0.10 0.00 0.00 -2.13 0.00 0.00 31.29 29.26 1pa4 h VAL 30 CO 0.00 0.00 0.31 0.50 -1.23 0.00 0.00 177.57 177.15 1pa4 h LYS 31 N 0.00 0.00 0.08 5.19 3.64 -1.92 0.77 116.57 124.33 1pa4 h LYS 31 Ca 0.53 0.00 -0.30 0.00 -1.27 0.00 0.00 60.65 59.61 1pa4 h LYS 31 Cb 2.82 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 34.62 1pa4 h LYS 31 CO -0.01 0.00 -1.55 0.00 -2.27 0.00 0.00 179.45 175.62 1pa4 h THR 32 N 0.00 1.11 0.00 1.00 1.03 0.28 -3.40 112.91 112.93 1pa4 h THR 32 Ca 0.00 -2.80 0.00 0.00 -0.01 0.00 0.00 66.41 63.60 1pa4 h THR 32 Cb 0.61 2.68 0.00 0.00 -1.07 0.00 0.00 68.15 70.37 1pa4 h THR 32 CO 0.00 0.78 0.00 0.61 -0.01 0.00 0.00 175.52 176.90 1pa4 n GLY 33 N 1.64 -1.65 2.45 2.99 0.00 0.27 -3.86 105.19 107.03 1pa4 n GLY 33 Ca -0.16 0.35 0.00 0.00 0.00 0.00 0.00 46.02 46.21 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 -0.69 0.00 0.00 1.61 -0.00 -1.26 0.11 115.22 114.99 1pa4 n HIS 34 Ca 0.00 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.18 1pa4 n HIS 34 Cb 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 29.87 1pa4 n HIS 34 CO 0.00 0.00 0.00 0.28 0.46 0.00 0.00 176.34 177.08 1pa4 n VAL 35 N 0.00 0.00 -2.02 3.57 0.31 -1.26 -4.47 118.33 114.46 1pa4 n VAL 35 Ca 0.00 0.00 -0.21 0.00 -0.01 0.00 0.00 64.34 64.12 1pa4 n VAL 35 Cb 0.00 0.00 -0.05 0.00 -0.91 0.00 0.00 33.84 32.88 1pa4 n VAL 35 CO 0.00 0.00 0.00 1.07 -1.32 0.00 0.00 176.83 176.58 1pa4 n THR 36 N 0.00 -0.51 0.00 2.52 5.66 -1.26 -3.99 114.28 116.69 1pa4 n THR 36 Ca 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.00 1pa4 n THR 36 Cb 0.00 -2.50 0.00 0.00 -1.55 0.00 0.00 70.33 66.28 1pa4 n THR 36 CO 0.00 0.00 0.00 1.41 -3.05 0.00 0.00 175.07 173.43 1pa4 n HIS 37 N -3.22 0.00 -1.90 1.09 8.25 -1.26 -5.06 115.22 113.12 1pa4 n HIS 37 Ca -0.23 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.23 1pa4 n HIS 37 Cb 0.69 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.80 1pa4 n HIS 37 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 1pa4 n VAL 38 N -0.41 -5.91 -3.40 1.59 0.31 -1.23 -4.97 118.33 104.31 1pa4 n VAL 38 Ca 0.00 2.73 -0.18 0.00 -0.01 0.00 0.00 64.34 66.89 1pa4 n VAL 38 Cb 0.00 -3.57 -0.10 0.00 -0.91 0.00 0.00 33.84 29.26 1pa4 n VAL 38 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 1pa4 s LYS 39 N -2.35 0.35 0.01 5.55 2.47 -0.15 -4.93 119.74 120.70 1pa4 s LYS 39 Ca 0.00 -0.24 -0.24 0.00 -1.56 0.00 0.00 55.97 53.93 1pa4 s LYS 39 Cb 0.00 -0.68 -0.05 0.00 -1.46 0.00 0.00 37.83 35.64 1pa4 s LYS 39 CO 0.00 -1.05 0.73 -1.17 0.16 0.00 0.00 175.35 174.02 1pa4 s LEU 40 N 2.25 4.41 0.37 5.43 0.20 -1.26 -0.31 118.68 129.77 1pa4 s LEU 40 Ca 0.10 1.35 -0.05 0.00 0.69 0.00 0.00 54.13 56.23 1pa4 s LEU 40 Cb -0.14 -3.16 0.02 0.00 -0.43 0.00 0.00 46.19 42.48 1pa4 s LEU 40 CO -0.30 -0.01 0.57 -0.94 -0.29 0.00 0.00 176.35 175.38 1pa4 s SER 41 N 0.14 0.81 -1.48 3.68 1.04 -1.02 -4.87 113.70 112.00 1pa4 s SER 41 Ca 0.38 -1.46 -0.00 0.00 0.48 0.00 0.00 55.95 55.34 1pa4 s SER 41 Cb -0.20 0.73 0.00 0.00 0.10 0.00 0.00 66.02 66.66 1pa4 s SER 41 CO 0.21 -1.44 0.03 0.47 0.98 0.00 0.00 173.24 173.50 1pa4 n ASP 42 N -1.56 -5.12 -2.84 7.02 8.00 -1.26 -2.25 116.55 118.55 1pa4 n ASP 42 Ca -0.01 -0.03 -0.03 0.00 0.71 0.00 0.00 54.79 55.43 1pa4 n ASP 42 Cb 0.61 -4.19 0.00 0.00 -0.02 0.00 0.00 41.12 37.52 1pa4 n ASP 42 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 1pa4 n ASP 43 N -1.35 -7.28 -4.06 -2.24 8.00 -1.26 -3.20 116.55 105.16 1pa4 n ASP 43 Ca -0.20 0.13 -0.28 0.00 0.71 0.00 0.00 54.79 55.15 1pa4 n ASP 43 Cb 0.65 -4.92 -0.07 0.00 -0.02 0.00 0.00 41.12 36.76 1pa4 n ASP 43 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1pa4 n LEU 44 N -1.21 -0.73 -0.06 0.64 -0.00 -1.21 -4.78 117.00 109.65 1pa4 n LEU 44 Ca 0.04 -1.10 -0.07 0.00 -0.00 0.00 0.00 56.01 54.88 1pa4 n LEU 44 Cb 0.47 -1.36 -0.08 0.00 -0.00 0.00 0.00 43.42 42.45 1pa4 n LEU 44 CO 0.46 0.44 -0.89 0.18 -0.00 0.00 0.00 177.39 177.58 1pa4 n LEU 45 N -4.14 0.92 -3.64 1.47 4.77 -0.95 -4.76 117.00 110.67 1pa4 n LEU 45 Ca -0.26 -0.02 -0.08 0.00 -0.03 0.00 0.00 56.01 55.62 1pa4 n LEU 45 Cb 0.59 0.04 -0.09 0.00 -2.33 0.00 0.00 43.42 41.62 1pa4 n LEU 45 CO 0.72 0.42 0.04 -1.00 -1.33 0.00 0.00 177.39 176.23 1pa4 s HIS 46 N -2.27 -0.84 -0.33 -1.77 3.76 -1.12 -3.45 115.29 109.26 1pa4 s HIS 46 Ca -0.10 1.54 -0.13 0.00 -0.15 0.00 0.00 55.06 56.22 1pa4 s HIS 46 Cb 0.04 0.32 -0.02 0.00 1.11 0.00 0.00 32.58 34.03 1pa4 s HIS 46 CO 0.42 -0.51 0.27 0.54 -0.85 0.00 0.00 174.74 174.60 1pa4 s VAL 47 N 2.63 5.26 -0.94 -0.90 0.11 -1.26 -2.42 120.40 122.87 1pa4 s VAL 47 Ca -0.01 -0.10 -0.24 0.00 -2.93 0.00 0.00 61.98 58.71 1pa4 s VAL 47 Cb -0.12 -3.72 0.04 0.00 -1.53 0.00 0.00 36.38 31.05 1pa4 s VAL 47 CO -0.13 0.00 1.46 -0.89 -3.33 0.00 0.00 175.10 172.21 1pa4 s THR 48 N 1.80 3.83 -0.24 5.04 2.01 0.58 0.91 115.64 129.58 1pa4 s THR 48 Ca 0.08 -0.47 -0.22 0.00 0.31 0.00 0.00 61.69 61.38 1pa4 s THR 48 Cb -0.17 -4.93 -0.01 0.00 0.01 0.00 0.00 72.50 67.40 1pa4 s THR 48 CO 0.11 -1.82 0.72 0.68 -0.69 0.00 0.00 174.62 173.61 1pa4 s VAL 49 N 5.62 4.93 -1.07 3.82 -7.23 -0.04 -0.97 120.40 125.45 1pa4 s VAL 49 Ca 0.46 1.33 -0.03 0.00 -1.81 0.00 0.00 61.98 61.93 1pa4 s VAL 49 Cb -0.02 -4.02 0.30 0.00 0.56 0.00 0.00 36.38 33.20 1pa4 s VAL 49 CO -0.04 0.00 1.68 -1.22 -0.31 0.00 0.00 175.10 175.22 1pa4 n TYR 50 N 5.68 2.49 -1.46 2.82 4.02 -1.26 -0.51 117.16 128.94 1pa4 n TYR 50 Ca 0.02 -2.58 -0.57 0.00 -0.01 0.00 0.00 57.90 54.76 1pa4 n TYR 50 Cb 0.49 -1.27 -0.08 0.00 -0.02 0.00 0.00 39.34 38.45 1pa4 n TYR 50 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 176.86 177.13 1pa4 n LEU 51 N 0.82 0.76 0.00 7.72 4.77 -1.22 -4.32 117.00 125.53 1pa4 n LEU 51 Ca 0.37 1.03 0.00 0.00 -0.03 0.00 0.00 56.01 57.38 1pa4 n LEU 51 Cb 0.30 -0.78 0.00 0.00 -2.33 0.00 0.00 43.42 40.61 1pa4 n LEU 51 CO 0.64 -0.99 0.14 -0.67 -1.33 0.00 0.00 177.39 175.18 1pa4 n ASP 52 N 2.88 0.54 0.00 -1.43 2.03 -1.21 -4.81 116.55 114.56 1pa4 n ASP 52 Ca 0.24 -0.77 0.00 0.00 0.52 0.00 0.00 54.79 54.78 1pa4 n ASP 52 Cb -0.02 0.42 0.00 0.00 -0.72 0.00 0.00 41.12 40.80 1pa4 n ASP 52 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1pa4 n TYR 54 N 4.47 1.35 -1.57 0.00 4.02 -1.26 -4.55 117.16 119.62 1pa4 n TYR 54 Ca 0.00 -1.87 0.00 0.00 -0.01 0.00 0.00 57.90 56.02 1pa4 n TYR 54 Cb 0.00 -1.11 0.00 0.00 -0.02 0.00 0.00 39.34 38.21 1pa4 n TYR 54 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 176.86 174.14 1pa4 n ASN 55 N 0.73 -1.22 0.00 7.72 2.85 0.54 -3.60 115.26 122.28 1pa4 n ASN 55 Ca 0.35 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.82 1pa4 n ASN 55 Cb 0.59 -0.32 0.00 0.00 1.24 0.00 0.00 39.78 41.29 1pa4 n ASN 55 CO 0.00 0.00 0.00 0.54 -2.11 0.00 0.00 177.26 175.69 1pa4 n ARG 56 N -0.38 -0.83 0.18 1.20 3.00 -0.07 -4.78 116.66 114.97 1pa4 n ARG 56 Ca 0.00 0.21 0.12 0.00 -0.01 0.00 0.00 57.85 58.17 1pa4 n ARG 56 Cb 0.32 -4.16 0.17 0.00 0.00 0.00 0.00 32.46 28.79 1pa4 n ARG 56 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.63 178.56 1pa4 h GLU 57 N 0.57 0.00 0.00 5.56 5.08 -1.82 -3.26 114.58 120.71 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 0.41 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.66 1pa4 h GLU 57 CO 0.00 0.00 0.00 0.94 -1.00 0.00 0.00 179.01 178.95 1pa4 n GLN 58 N -2.86 1.39 0.02 2.33 7.27 -1.26 -4.73 117.38 119.54 1pa4 n GLN 58 Ca 0.03 -1.07 -0.10 0.00 0.07 0.00 0.00 57.00 55.93 1pa4 n GLN 58 Cb 0.52 -0.97 -0.04 0.00 2.41 0.00 0.00 30.24 32.16 1pa4 n GLN 58 CO 0.00 0.00 0.00 0.97 0.07 0.00 0.00 177.06 178.10 1pa4 h ILE 59 N 0.12 0.49 -1.09 1.69 6.09 -1.90 0.19 117.51 123.10 1pa4 h ILE 59 Ca 0.00 0.00 0.43 0.00 -1.37 0.00 0.00 64.86 63.92 1pa4 h ILE 59 Cb 0.34 0.49 -0.16 0.00 0.47 0.00 0.00 36.82 37.95 1pa4 h ILE 59 CO 0.00 0.00 0.64 -0.90 -3.07 0.00 0.00 178.15 174.82 1pa4 n ASP 60 N -5.34 0.30 0.08 2.19 5.75 -1.26 0.21 116.55 118.46 1pa4 n ASP 60 Ca -0.04 1.53 -0.22 0.00 -0.01 0.00 0.00 54.79 56.05 1pa4 n ASP 60 Cb 0.26 -0.75 -0.15 0.00 -1.03 0.00 0.00 41.12 39.45 1pa4 n ASP 60 CO 0.00 0.00 0.00 0.03 -0.11 0.00 0.00 177.20 177.12 1pa4 h ARG 61 N 0.00 0.37 0.65 0.11 2.47 -1.30 -2.58 114.38 114.10 1pa4 h ARG 61 Ca 0.84 -0.63 -0.03 0.00 -1.26 0.00 0.00 59.98 58.89 1pa4 h ARG 61 Cb 2.38 0.24 0.01 0.00 -1.65 0.00 0.00 29.97 30.94 1pa4 h ARG 61 CO -0.65 1.30 -0.31 0.28 0.56 0.00 0.00 179.97 181.15 1pa4 h VAL 62 N -0.20 0.00 -0.77 2.04 2.07 0.47 0.16 116.25 120.02 1pa4 h VAL 62 Ca -0.20 -0.14 0.17 0.00 0.82 0.00 0.00 66.70 67.35 1pa4 h VAL 62 Cb 1.82 0.00 -0.11 0.00 -1.52 0.00 0.00 31.29 31.48 1pa4 h VAL 62 CO 0.18 0.00 0.22 0.58 0.02 0.00 0.00 177.57 178.58 1pa4 h VAL 63 N -1.02 0.51 -0.25 2.57 2.07 0.22 0.99 116.25 121.35 1pa4 h VAL 63 Ca -0.09 -0.11 -0.02 0.00 0.82 0.00 0.00 66.70 67.30 1pa4 h VAL 63 Cb 0.67 0.18 -0.01 0.00 -1.52 0.00 0.00 31.29 30.61 1pa4 h VAL 63 CO 0.15 0.06 0.05 1.23 0.02 0.00 0.00 177.57 179.07 1pa4 h GLY 64 N 0.31 0.37 0.95 2.17 0.00 -1.34 -1.92 103.07 103.61 1pa4 h GLY 64 Ca 0.44 -0.18 -0.22 0.00 0.00 0.00 0.00 47.33 47.38 1pa4 h GLY 64 CO -0.51 0.17 -0.88 0.00 0.00 0.00 0.00 176.54 175.33 1pa4 h ALA 65 N 1.72 0.03 -0.02 3.60 0.00 0.34 -3.13 119.26 121.79 1pa4 h ALA 65 Ca 0.08 -0.66 0.01 0.00 0.00 0.00 0.00 54.91 54.34 1pa4 h ALA 65 Cb 0.15 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.01 1pa4 h ALA 65 CO -0.00 0.49 0.07 0.74 0.00 0.00 0.00 179.25 180.55 1pa4 h PHE 66 N 0.02 0.00 0.00 0.00 -1.00 0.11 -2.42 116.94 113.65 1pa4 h PHE 66 Ca -0.13 0.00 -0.04 0.00 2.81 0.00 0.00 57.97 60.61 1pa4 h PHE 66 Cb 1.59 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 41.13 1pa4 h PHE 66 CO 0.14 0.00 -0.07 -1.71 -1.61 0.00 0.00 178.31 175.06 1pa4 n ASN 67 N -3.27 4.54 0.00 2.17 2.85 -0.77 -2.64 115.26 118.14 1pa4 n ASN 67 Ca -0.02 -2.24 0.00 0.00 -0.11 0.00 0.00 54.58 52.21 1pa4 n ASN 67 Cb 0.14 -1.03 0.00 0.00 1.24 0.00 0.00 39.78 40.13 1pa4 n ASN 67 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1pa4 n GLN 68 N 1.84 0.00 0.22 1.20 10.64 -1.00 -4.93 117.38 125.35 1pa4 n GLN 68 Ca 0.10 0.00 0.14 0.00 -1.83 0.00 0.00 57.00 55.41 1pa4 n GLN 68 Cb 0.52 0.00 0.38 0.00 -0.86 0.00 0.00 30.24 30.28 1pa4 n GLN 68 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1pa4 h ALA 69 N 0.00 1.00 -0.18 2.61 0.00 -1.32 -3.10 119.26 118.27 1pa4 h ALA 69 Ca 0.00 0.00 0.05 0.00 0.00 0.00 0.00 54.91 54.96 1pa4 h ALA 69 Cb 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1pa4 h ALA 69 CO 0.00 0.00 0.62 -0.22 0.00 0.00 0.00 179.25 179.65 1pa4 h LYS 70 N 0.00 0.00 -0.19 0.00 3.64 -1.78 0.31 116.57 118.56 1pa4 h LYS 70 Ca 0.00 0.00 0.02 0.00 -1.27 0.00 0.00 60.65 59.40 1pa4 h LYS 70 Cb 0.78 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.58 1pa4 h LYS 70 CO 0.00 0.00 0.07 0.78 -2.27 0.00 0.00 179.45 178.03 1pa4 h GLY 71 N 0.00 0.23 1.19 5.01 0.00 -1.86 0.35 103.07 107.99 1pa4 h GLY 71 Ca 0.09 -0.05 -0.27 0.00 0.00 0.00 0.00 47.33 47.10 1pa4 h GLY 71 CO -0.00 0.04 -1.06 -0.39 0.00 0.00 0.00 176.54 175.12 1pa4 h VAL 72 N 0.17 1.29 -0.67 4.60 -1.51 -0.67 -2.27 116.25 117.18 1pa4 h VAL 72 Ca 0.08 -2.28 0.07 0.00 -1.23 0.00 0.00 66.70 63.34 1pa4 h VAL 72 Cb 0.04 2.45 -0.06 0.00 -2.13 0.00 0.00 31.29 31.59 1pa4 h VAL 72 CO -0.07 0.70 0.35 -0.26 -1.23 0.00 0.00 177.57 177.06 1pa4 h PHE 73 N 0.35 0.63 0.00 5.19 0.04 -1.16 0.34 116.94 122.32 1pa4 h PHE 73 Ca -0.14 0.03 -0.13 0.00 2.80 0.00 0.00 57.97 60.53 1pa4 h PHE 73 Cb 1.72 -0.18 -0.02 0.00 2.20 0.00 0.00 35.95 39.67 1pa4 h PHE 73 CO 0.11 0.26 -0.63 0.77 -0.60 0.00 0.00 178.31 178.23 1pa4 h SER 74 N 0.62 0.00 0.30 2.17 0.02 -0.35 -2.95 113.55 113.36 1pa4 h SER 74 Ca 0.31 0.00 -0.13 0.00 -0.84 0.00 0.00 61.79 61.13 1pa4 h SER 74 Cb 0.27 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.80 1pa4 h SER 74 CO -0.22 0.63 -0.53 -0.09 -1.14 0.00 0.00 176.83 175.47 1pa4 h ARG 75 N 0.00 0.25 -0.12 3.45 2.43 -0.48 -1.02 114.38 118.90 1pa4 h ARG 75 Ca -0.01 -0.15 0.03 0.00 -0.81 0.00 0.00 59.98 59.04 1pa4 h ARG 75 Cb 1.13 0.01 -0.06 0.00 -0.42 0.00 0.00 29.97 30.63 1pa4 h ARG 75 CO 0.08 0.72 -0.54 0.28 -1.51 0.00 0.00 179.97 179.00 1pa4 h VAL 76 N 0.20 0.00 -0.10 0.20 2.07 -0.22 -0.42 116.25 117.98 1pa4 h VAL 76 Ca 0.00 0.00 -0.13 0.00 0.82 0.00 0.00 66.70 67.39 1pa4 h VAL 76 Cb 0.99 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 30.75 1pa4 h VAL 76 CO 0.08 0.00 -0.52 -0.07 0.02 0.00 0.00 177.57 177.08 1pa4 h LEU 77 N -0.59 0.30 -0.93 2.57 4.07 -1.66 -2.98 115.31 116.09 1pa4 h LEU 77 Ca 0.03 -0.15 0.26 0.00 0.08 0.00 0.00 57.88 58.10 1pa4 h LEU 77 Cb 0.68 -0.08 -0.14 0.00 1.08 0.00 0.00 40.66 42.19 1pa4 h LEU 77 CO -0.42 0.76 0.37 0.00 -1.08 0.00 0.00 178.44 178.08 1pa4 h ALA 78 N 1.24 1.53 -1.87 1.53 0.00 0.26 0.85 119.26 122.81 1pa4 h ALA 78 Ca 0.01 0.20 0.55 0.00 0.00 0.00 0.00 54.91 55.67 1pa4 h ALA 78 Cb 0.99 0.24 -0.08 0.00 0.00 0.00 0.00 17.79 18.94 1pa4 h ALA 78 CO 0.08 -0.48 1.34 1.58 0.00 0.00 0.00 179.25 181.77 1pa4 n HIS 79 N -5.14 0.05 0.00 0.00 -0.00 -0.32 -2.75 115.22 107.06 1pa4 n HIS 79 Ca 0.25 0.05 0.00 0.00 0.46 0.00 0.00 57.72 58.48 1pa4 n HIS 79 Cb 0.78 -0.52 0.00 0.00 -0.12 0.00 0.00 29.99 30.13 1pa4 n HIS 79 CO 0.00 0.00 0.00 0.09 0.46 0.00 0.00 176.34 176.89 1pa4 n ASN 80 N -3.90 0.00 -3.13 0.26 4.13 0.29 -5.05 115.26 107.86 1pa4 n ASN 80 Ca 0.43 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.69 1pa4 n ASN 80 Cb 1.92 -0.18 0.00 0.00 -1.54 0.00 0.00 39.78 39.98 1pa4 n ASN 80 CO 0.00 0.00 0.00 0.18 0.28 0.00 0.00 177.26 177.72 1pa4 n LEU 81 N -1.96 0.00 -3.67 3.41 7.99 -0.62 -5.09 117.00 117.07 1pa4 n LEU 81 Ca 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 56.01 55.95 1pa4 n LEU 81 Cb 0.00 0.00 -0.02 0.00 -0.11 0.00 0.00 43.42 43.29 1pa4 n LEU 81 CO 0.00 -0.92 0.69 -0.47 -1.51 0.00 0.00 177.39 175.18 1pa4 s TYR 82 N -0.62 -0.21 0.00 -1.77 5.04 -1.26 -4.52 117.35 114.01 1pa4 s TYR 82 Ca 0.00 -0.04 0.00 0.00 -2.44 0.00 0.00 57.07 54.59 1pa4 s TYR 82 Cb 0.00 0.61 0.00 0.00 0.35 0.00 0.00 41.96 42.92 1pa4 s TYR 82 CO 0.00 -0.75 0.00 -0.11 -1.34 0.00 0.00 175.55 173.35 1pa4 n LEU 83 N -0.40 0.00 0.00 6.97 0.00 -1.26 -4.09 117.00 118.23 1pa4 n LEU 83 Ca -0.07 0.00 0.00 0.00 0.00 0.00 0.00 56.01 55.94 1pa4 n LEU 83 Cb 0.61 0.00 0.00 0.00 0.00 0.00 0.00 43.42 44.03 1pa4 n LEU 83 CO 0.13 0.00 0.00 0.00 0.00 0.00 0.00 177.39 177.52 1pa4 n ALA 84 N 0.51 0.00 -0.00 1.96 0.00 -1.26 -4.93 120.51 116.79 1pa4 n ALA 84 Ca 0.00 0.00 0.22 0.00 0.00 0.00 0.00 53.44 53.66 1pa4 n ALA 84 Cb 0.00 0.00 0.72 0.00 0.00 0.00 0.00 19.45 20.17 1pa4 n ALA 84 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1pa4 h LYS 85 N 0.00 0.00 0.00 0.00 1.79 -1.97 1.38 116.57 117.77 1pa4 h LYS 85 Ca 0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 1pa4 h LYS 85 Cb 0.00 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.65 1pa4 h LYS 85 CO 0.00 0.00 0.00 0.00 -1.08 0.00 0.00 179.45 178.37 1pa4 h ALA 86 N 1.60 1.00 0.00 3.86 0.00 -1.91 -3.44 119.26 120.38 1pa4 h ALA 86 Ca 0.27 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.18 1pa4 h ALA 86 Cb 1.19 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.98 1pa4 h ALA 86 CO -0.00 0.00 0.00 1.55 0.00 0.00 0.00 179.25 180.80 1pa4 n VAL 87 N -2.44 0.00 -1.75 0.00 3.14 0.47 -4.57 118.33 113.18 1pa4 n VAL 87 Ca -0.00 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.38 1pa4 n VAL 87 Cb 0.13 0.00 0.00 0.00 -1.06 0.00 0.00 33.84 32.91 1pa4 n VAL 87 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1pa4 n GLN 88 N 0.00 0.00 -1.68 1.45 10.64 -1.16 -4.50 117.38 122.13 1pa4 n GLN 88 Ca 0.00 -0.48 0.00 0.00 -1.83 0.00 0.00 57.00 54.69 1pa4 n GLN 88 Cb 0.00 -0.30 0.00 0.00 -0.86 0.00 0.00 30.24 29.08 1pa4 n GLN 88 CO 0.00 0.00 0.00 -0.89 -1.83 0.00 0.00 177.06 174.34 1pa4 n ILE 89 N 0.00 -4.60 -3.98 -0.39 5.41 -1.26 -4.71 119.36 109.83 1pa4 n ILE 89 Ca 0.00 2.15 -0.35 0.00 1.00 0.00 0.00 62.75 65.55 1pa4 n ILE 89 Cb 0.57 -3.12 -0.11 0.00 -0.71 0.00 0.00 39.64 36.27 1pa4 n ILE 89 CO 0.00 0.00 0.00 -2.28 0.00 0.00 0.00 176.55 174.27 1pa4 s HIS 90 N -4.24 3.18 -0.26 1.39 5.65 0.26 -4.67 115.29 116.59 1pa4 s HIS 90 Ca 0.00 -0.10 -0.13 0.00 0.25 0.00 0.00 55.06 55.08 1pa4 s HIS 90 Cb 0.00 -2.12 -0.04 0.00 -1.18 0.00 0.00 32.58 29.24 1pa4 s HIS 90 CO 0.00 -0.02 0.28 0.12 -0.65 0.00 0.00 174.74 174.47 1pa4 s PHE 91 N 0.75 3.25 0.18 3.88 5.36 -1.26 -0.86 117.98 129.29 1pa4 s PHE 91 Ca 0.03 0.29 0.11 0.00 -0.96 0.00 0.00 56.93 56.40 1pa4 s PHE 91 Cb -0.13 -2.46 -0.04 0.00 -0.34 0.00 0.00 43.02 40.05 1pa4 s PHE 91 CO 0.02 -0.15 -0.23 0.08 -1.46 0.00 0.00 175.22 173.48 1pa4 s VAL 92 N 1.77 2.24 0.00 3.12 1.01 0.34 -4.89 120.40 123.98 1pa4 s VAL 92 Ca 0.11 -1.99 0.00 0.00 0.00 0.00 0.00 61.98 60.10 1pa4 s VAL 92 Cb -0.16 -2.06 0.00 0.00 0.00 0.00 0.00 36.38 34.17 1pa4 s VAL 92 CO 0.10 -0.14 0.00 2.29 0.00 0.00 0.00 175.10 177.35 1pa4 n LYS 93 N 0.32 0.00 -2.69 2.72 2.85 -1.26 -3.42 118.16 116.67 1pa4 n LYS 93 Ca -0.13 0.00 -0.06 0.00 -1.05 0.00 0.00 58.31 57.07 1pa4 n LYS 93 Cb 0.56 -0.05 0.10 0.00 -0.65 0.00 0.00 35.03 34.99 1pa4 n LYS 93 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 1pa4 n ASP 94 N -2.05 -1.11 -2.20 -5.58 8.00 -1.26 -4.82 116.55 107.53 1pa4 n ASP 94 Ca 0.00 -2.45 -0.20 0.00 0.71 0.00 0.00 54.79 52.85 1pa4 n ASP 94 Cb 0.00 0.64 -0.07 0.00 -0.02 0.00 0.00 41.12 41.67 1pa4 n ASP 94 CO 0.00 0.00 0.00 2.29 -0.39 0.00 0.00 177.20 179.10 1pa4 n LYS 95 N -0.65 2.11 0.00 -1.24 2.85 -1.26 -4.21 118.16 115.77 1pa4 n LYS 95 Ca -0.03 -1.71 0.00 0.00 -1.05 0.00 0.00 58.31 55.52 1pa4 n LYS 95 Cb 0.85 -1.95 0.00 0.00 -0.65 0.00 0.00 35.03 33.28 1pa4 n LYS 95 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1pa4 n ALA 96 N 1.27 0.00 -2.34 0.58 0.00 -1.26 -5.03 120.51 113.73 1pa4 n ALA 96 Ca 0.41 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 53.84 1pa4 n ALA 96 Cb 0.65 0.00 0.02 0.00 0.00 0.00 0.00 19.45 20.13 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 -1.92 0.00 -2.12 0.00 0.13 -1.26 -4.94 119.36 109.24 1pa4 n ILE 97 Ca 0.00 -0.23 -0.06 0.00 -1.10 0.00 0.00 62.75 61.37 1pa4 n ILE 97 Cb 0.00 0.53 -0.01 0.00 -0.84 0.00 0.00 39.64 39.32 1pa4 n ILE 97 CO 0.00 0.00 0.00 -0.67 2.80 0.00 0.00 176.55 178.68 1pa4 n ASP 98 N -0.35 -2.13 -4.16 9.51 2.03 -1.26 -0.73 116.55 119.46 1pa4 n ASP 98 Ca -0.06 0.30 -0.41 0.00 0.52 0.00 0.00 54.79 55.14 1pa4 n ASP 98 Cb 0.56 -1.98 -0.02 0.00 -0.72 0.00 0.00 41.12 38.96 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 -1.10 -2.25 0.00 1.67 2.85 -1.26 -4.75 115.26 110.42 1pa4 n ASN 99 Ca -0.07 -1.29 0.00 0.00 -0.11 0.00 0.00 54.58 53.12 1pa4 n ASN 99 Cb 0.45 -1.69 0.00 0.00 1.24 0.00 0.00 39.78 39.78 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 -4.88 2.11 -0.73 5.20 0.00 0.09 -5.25 120.51 117.05 1pa4 n ALA 100 Ca -0.19 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.25 1pa4 n ALA 100 Cb 0.61 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.06 1pa4 n ALA 100 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 177.50 177.38