#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 0.01 1.97 2.13 -1.26 -4.10 120.64 119.39 1pa4 n GLU 7 Ca 0.00 0.00 -0.01 0.00 0.66 0.00 0.00 57.16 57.81 1pa4 n GLU 7 Cb 0.00 0.00 -0.00 0.00 0.27 0.00 0.00 31.44 31.71 1pa4 n GLU 7 CO 0.00 0.00 0.00 -0.09 -0.41 0.00 0.00 177.13 176.63 1pa4 h ARG 8 N 0.00 -0.06 0.17 5.31 2.43 -2.04 -2.61 114.38 117.58 1pa4 h ARG 8 Ca 0.00 0.00 0.01 0.00 -0.81 0.00 0.00 59.98 59.18 1pa4 h ARG 8 Cb 0.00 0.01 -0.04 0.00 -0.42 0.00 0.00 29.97 29.52 1pa4 h ARG 8 CO 0.00 -0.04 -0.52 1.25 -1.51 0.00 0.00 179.97 179.15 1pa4 h LEU 9 N -0.31 -1.55 -0.69 3.80 5.85 -1.98 0.31 115.31 120.74 1pa4 h LEU 9 Ca -0.01 0.16 0.11 0.00 0.84 0.00 0.00 57.88 58.98 1pa4 h LEU 9 Cb 0.05 0.57 -0.12 0.00 0.37 0.00 0.00 40.66 41.52 1pa4 h LEU 9 CO 0.01 -0.57 -0.40 -0.08 -0.34 0.00 0.00 178.44 177.05 1pa4 h GLU 10 N -0.78 -0.14 -0.18 1.25 4.57 -1.84 1.71 114.58 119.16 1pa4 h GLU 10 Ca -0.01 0.01 0.05 0.00 -1.18 0.00 0.00 59.36 58.23 1pa4 h GLU 10 Cb 0.77 0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 29.39 1pa4 h GLU 10 CO -0.26 -0.10 0.14 -0.97 -1.18 0.00 0.00 179.01 176.65 1pa4 h ASN 11 N -0.15 0.00 -0.09 1.04 -0.73 -0.99 0.23 115.58 114.89 1pa4 h ASN 11 Ca 0.23 0.00 -0.13 0.00 1.87 0.00 0.00 56.30 58.26 1pa4 h ASN 11 Cb 0.56 0.00 -0.01 0.00 0.27 0.00 0.00 38.32 39.14 1pa4 h ASN 11 CO -0.76 0.00 -0.39 -0.78 -0.37 0.00 0.00 177.43 175.13 1pa4 h ASP 12 N 0.00 0.65 0.10 1.15 3.58 0.62 0.18 116.42 122.70 1pa4 h ASP 12 Ca 0.09 -0.29 -0.00 0.00 0.42 0.00 0.00 57.03 57.24 1pa4 h ASP 12 Cb 0.37 -0.18 0.00 0.00 1.72 0.00 0.00 39.33 41.24 1pa4 h ASP 12 CO -0.00 0.97 -0.05 0.40 -2.88 0.00 0.00 179.24 177.68 1pa4 h ILE 13 N 0.51 1.14 -0.31 2.25 2.04 0.24 0.17 117.51 123.54 1pa4 h ILE 13 Ca 0.05 -1.14 0.04 0.00 1.00 0.00 0.00 64.86 64.80 1pa4 h ILE 13 Cb 0.90 1.84 -0.04 0.00 -0.74 0.00 0.00 36.82 38.78 1pa4 h ILE 13 CO 0.08 0.27 0.09 0.40 0.00 0.00 0.00 178.15 178.99 1pa4 h ILE 14 N -0.68 0.89 0.00 -0.67 5.03 -1.00 0.76 117.51 121.84 1pa4 h ILE 14 Ca -0.01 -0.08 -0.01 0.00 -0.12 0.00 0.00 64.86 64.64 1pa4 h ILE 14 Cb 0.54 0.65 -0.00 0.00 -3.03 0.00 0.00 36.82 34.98 1pa4 h ILE 14 CO 0.02 0.04 -0.04 -0.09 -0.68 0.00 0.00 178.15 177.41 1pa4 h ARG 15 N 0.22 0.00 0.53 2.37 2.43 -0.68 -2.82 114.38 116.44 1pa4 h ARG 15 Ca 0.14 0.00 -0.03 0.00 -0.81 0.00 0.00 59.98 59.29 1pa4 h ARG 15 Cb 0.13 0.00 0.01 0.00 -0.42 0.00 0.00 29.97 29.68 1pa4 h ARG 15 CO -0.16 0.04 -0.26 1.25 -1.51 0.00 0.00 179.97 179.33 1pa4 h LEU 16 N 0.00 -0.60 -0.86 3.80 5.85 0.18 0.18 115.31 123.85 1pa4 h LEU 16 Ca -0.00 -0.03 0.05 0.00 0.84 0.00 0.00 57.88 58.74 1pa4 h LEU 16 Cb 0.44 0.16 -0.06 0.00 0.37 0.00 0.00 40.66 41.57 1pa4 h LEU 16 CO 0.00 -0.34 0.54 0.40 -0.34 0.00 0.00 178.44 178.71 1pa4 h ILE 17 N -0.85 1.08 0.17 4.05 1.08 -1.30 -2.11 117.51 119.63 1pa4 h ILE 17 Ca -0.07 -0.35 -0.01 0.00 -0.39 0.00 0.00 64.86 64.04 1pa4 h ILE 17 Cb 0.60 -0.02 -0.00 0.00 -3.07 0.00 0.00 36.82 34.33 1pa4 h ILE 17 CO 0.12 0.19 -0.11 -1.13 -0.69 0.00 0.00 178.15 176.52 1pa4 h ASN 18 N 1.02 -0.29 -1.34 1.72 -1.24 -1.28 0.13 115.58 114.30 1pa4 h ASN 18 Ca 0.36 0.02 0.39 0.00 0.71 0.00 0.00 56.30 57.78 1pa4 h ASN 18 Cb 0.10 0.09 -0.05 0.00 0.73 0.00 0.00 38.32 39.19 1pa4 h ASN 18 CO -0.15 -0.17 1.22 -0.09 -1.29 0.00 0.00 177.43 176.96 1pa4 h ARG 19 N -0.27 0.00 0.11 6.67 9.65 -0.48 0.20 114.38 130.27 1pa4 h ARG 19 Ca -0.02 0.00 -0.01 0.00 -1.10 0.00 0.00 59.98 58.85 1pa4 h ARG 19 Cb 0.22 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.80 1pa4 h ARG 19 CO 0.01 0.00 -0.05 1.15 2.80 0.00 0.00 179.97 183.88 1pa4 h THR 20 N 0.00 0.00 -1.01 0.20 2.02 -0.57 -3.24 112.91 110.32 1pa4 h THR 20 Ca 0.64 -0.51 0.29 0.00 0.77 0.00 0.00 66.41 67.60 1pa4 h THR 20 Cb 3.08 0.00 -0.04 0.00 -1.74 0.00 0.00 68.15 69.45 1pa4 h THR 20 CO -0.01 0.00 1.03 0.58 0.37 0.00 0.00 175.52 177.50 1pa4 h VAL 21 N -0.66 0.12 0.00 3.16 2.07 0.20 0.75 116.25 121.89 1pa4 h VAL 21 Ca -0.02 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.50 1pa4 h VAL 21 Cb 0.12 0.19 0.00 0.00 -1.52 0.00 0.00 31.29 30.07 1pa4 h VAL 21 CO 0.03 0.00 0.00 -0.38 0.02 0.00 0.00 177.57 177.24 1pa4 n ILE 22 N -3.50 0.00 -0.97 4.57 5.41 -0.38 -0.91 119.36 123.57 1pa4 n ILE 22 Ca 0.22 1.09 -0.23 0.00 1.00 0.00 0.00 62.75 64.83 1pa4 n ILE 22 Cb 1.35 -2.07 0.08 0.00 -0.71 0.00 0.00 39.64 38.29 1pa4 n ILE 22 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 176.55 177.96 1pa4 n HIS 23 N -0.83 2.34 0.14 1.39 8.25 -0.53 -3.19 115.22 122.79 1pa4 n HIS 23 Ca 0.00 -2.21 0.00 0.00 -0.26 0.00 0.00 57.72 55.25 1pa4 n HIS 23 Cb 0.00 -1.08 0.00 0.00 1.12 0.00 0.00 29.99 30.03 1pa4 n HIS 23 CO 0.00 0.00 0.00 -1.91 0.64 0.00 0.00 176.34 175.07 1pa4 n GLU 24 N -0.40 0.00 -1.25 -0.41 4.07 0.25 -4.89 120.64 118.01 1pa4 n GLU 24 Ca 0.45 0.00 -0.25 0.00 -0.06 0.00 0.00 57.16 57.31 1pa4 n GLU 24 Cb 0.83 0.00 0.14 0.00 -0.06 0.00 0.00 31.44 32.35 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 -3.37 3.21 -1.57 6.31 2.08 -0.09 -4.94 119.36 120.99 1pa4 n ILE 25 Ca 0.00 -2.55 -0.46 0.00 0.56 0.00 0.00 62.75 60.30 1pa4 n ILE 25 Cb 0.00 -0.73 -0.02 0.00 -0.75 0.00 0.00 39.64 38.14 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 -1.04 1.13 -3.34 1.39 4.01 -0.24 -2.27 117.16 116.80 1pa4 n TYR 26 Ca 0.56 0.72 -0.13 0.00 -0.16 0.00 0.00 57.90 58.89 1pa4 n TYR 26 Cb 1.19 -2.23 0.00 0.00 -0.31 0.00 0.00 39.34 37.99 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 1.52 -1.72 0.00 7.72 5.15 -1.26 -4.81 115.26 121.86 1pa4 n ASN 27 Ca 0.12 -0.43 0.00 0.00 -0.60 0.00 0.00 54.58 53.67 1pa4 n ASN 27 Cb 0.29 -0.60 0.00 0.00 -0.53 0.00 0.00 39.78 38.94 1pa4 n ASN 27 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 1pa4 n GLU 28 N -1.79 0.00 0.02 1.20 -0.58 -0.96 -5.12 120.64 113.41 1pa4 n GLU 28 Ca -0.09 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.65 1pa4 n GLU 28 Cb 0.25 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.12 1pa4 n GLU 28 CO 0.00 0.00 0.00 2.41 -0.48 0.00 0.00 177.13 179.06 1pa4 n THR 29 N -1.81 0.00 -0.04 2.62 -1.04 -1.26 -4.92 114.28 107.82 1pa4 n THR 29 Ca 0.00 0.00 0.23 0.00 -2.04 0.00 0.00 64.05 62.24 1pa4 n THR 29 Cb 0.00 0.00 0.52 0.00 -1.82 0.00 0.00 70.33 69.03 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 0.11 0.00 12.58 -1.51 -1.85 1.74 116.25 127.32 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 0.24 0.00 0.00 -2.13 0.00 0.00 31.29 29.40 1pa4 h VAL 30 CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 177.57 177.51 1pa4 n LYS 31 N -3.29 0.08 -0.05 5.19 3.00 -1.26 -0.21 118.16 121.62 1pa4 n LYS 31 Ca 0.15 0.04 -0.04 0.00 -0.00 0.00 0.00 58.31 58.46 1pa4 n LYS 31 Cb 1.14 -1.50 -0.10 0.00 0.00 0.00 0.00 35.03 34.57 1pa4 n LYS 31 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.40 175.03 1pa4 n THR 32 N -1.04 0.68 0.00 3.15 5.66 0.59 -4.87 114.28 118.45 1pa4 n THR 32 Ca 0.02 -0.48 0.00 0.00 -3.05 0.00 0.00 64.05 60.54 1pa4 n THR 32 Cb 0.01 -0.50 0.00 0.00 -1.55 0.00 0.00 70.33 68.29 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 2.14 0.59 0.00 1.09 0.00 0.71 -4.56 105.19 105.16 1pa4 n GLY 33 Ca -0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.85 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 0.30 1.61 -0.00 -0.10 -4.60 115.22 112.42 1pa4 n HIS 34 Ca 0.00 0.00 -0.17 0.00 -0.00 0.00 0.00 57.72 57.55 1pa4 n HIS 34 Cb 0.00 -0.59 -0.08 0.00 -0.00 0.00 0.00 29.99 29.31 1pa4 n HIS 34 CO 0.00 0.00 0.00 0.28 -0.00 0.00 0.00 176.34 176.62 1pa4 h VAL 35 N 0.00 0.42 0.00 1.59 2.07 -1.74 -3.05 116.25 115.53 1pa4 h VAL 35 Ca 0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 1pa4 h VAL 35 Cb 0.00 0.42 0.00 0.00 -1.52 0.00 0.00 31.29 30.19 1pa4 h VAL 35 CO 0.00 0.00 0.00 0.35 0.02 0.00 0.00 177.57 177.94 1pa4 n THR 36 N -5.42 0.00 -2.74 2.57 -2.24 -1.26 -3.80 114.28 101.39 1pa4 n THR 36 Ca -0.12 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.66 1pa4 n THR 36 Cb 0.32 0.00 0.01 0.00 -2.10 0.00 0.00 70.33 68.56 1pa4 n THR 36 CO 0.00 0.00 0.00 -2.28 -0.57 0.00 0.00 175.07 172.22 1pa4 s HIS 37 N -0.47 -0.34 0.35 4.78 2.46 -1.26 -5.03 115.29 115.77 1pa4 s HIS 37 Ca 0.00 0.00 -0.26 0.00 0.47 0.00 0.00 55.06 55.27 1pa4 s HIS 37 Cb 0.00 0.06 -0.09 0.00 -0.13 0.00 0.00 32.58 32.42 1pa4 s HIS 37 CO 0.00 -0.24 1.08 0.54 -2.47 0.00 0.00 174.74 173.64 1pa4 s VAL 38 N 1.69 3.58 -0.53 0.89 0.11 -1.26 -4.22 120.40 120.67 1pa4 s VAL 38 Ca 0.17 1.37 0.00 0.00 -2.93 0.00 0.00 61.98 60.59 1pa4 s VAL 38 Cb 0.06 -3.78 0.14 0.00 -1.53 0.00 0.00 36.38 31.26 1pa4 s VAL 38 CO -0.14 0.16 0.30 -0.75 -3.33 0.00 0.00 175.10 171.34 1pa4 s LYS 39 N -2.06 2.17 0.43 1.54 2.36 0.89 -4.97 119.74 120.10 1pa4 s LYS 39 Ca 0.52 -2.37 -0.24 0.00 -2.55 0.00 0.00 55.97 51.34 1pa4 s LYS 39 Cb -0.27 -3.52 -0.11 0.00 -1.05 0.00 0.00 37.83 32.88 1pa4 s LYS 39 CO 0.34 -1.11 0.91 1.28 1.55 0.00 0.00 175.35 178.31 1pa4 n LEU 40 N 3.63 2.08 -3.67 5.43 7.99 -1.26 -2.11 117.00 129.10 1pa4 n LEU 40 Ca 0.05 1.00 -0.08 0.00 -0.01 0.00 0.00 56.01 56.97 1pa4 n LEU 40 Cb 0.37 -1.30 -0.09 0.00 -0.11 0.00 0.00 43.42 42.29 1pa4 n LEU 40 CO 0.32 -1.81 0.11 -0.55 -1.51 0.00 0.00 177.39 173.95 1pa4 s SER 41 N -0.82 -0.56 -0.23 -1.43 0.15 0.46 -4.85 113.70 106.42 1pa4 s SER 41 Ca 0.64 1.11 0.00 0.00 0.70 0.00 0.00 55.95 58.40 1pa4 s SER 41 Cb -0.56 1.27 0.00 0.00 -1.71 0.00 0.00 66.02 65.02 1pa4 s SER 41 CO 0.56 -0.22 0.00 -0.67 1.20 0.00 0.00 173.24 174.12 1pa4 n ASP 42 N 4.84 -3.28 0.00 5.45 -0.08 -1.26 -0.21 116.55 122.01 1pa4 n ASP 42 Ca -0.16 0.05 0.00 0.00 -1.51 0.00 0.00 54.79 53.17 1pa4 n ASP 42 Cb 0.53 -0.97 0.00 0.00 2.34 0.00 0.00 41.12 43.02 1pa4 n ASP 42 CO 0.00 0.00 0.00 -0.67 0.12 0.00 0.00 177.20 176.65 1pa4 n ASP 43 N 1.53 0.00 0.00 1.67 2.03 -1.26 -3.52 116.55 117.00 1pa4 n ASP 43 Ca -0.02 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.29 1pa4 n ASP 43 Cb 0.07 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.47 1pa4 n ASP 43 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1pa4 n LEU 44 N 0.00 0.00 -0.67 -2.67 -0.00 -1.17 -4.96 117.00 107.54 1pa4 n LEU 44 Ca 0.00 0.00 0.51 0.00 -0.00 0.00 0.00 56.01 56.52 1pa4 n LEU 44 Cb 0.00 0.00 0.78 0.00 -0.00 0.00 0.00 43.42 44.20 1pa4 n LEU 44 CO 0.00 0.00 1.42 0.18 -0.00 0.00 0.00 177.39 178.99 1pa4 n LEU 45 N 0.00 0.02 -3.75 1.47 4.77 -1.23 -2.61 117.00 115.67 1pa4 n LEU 45 Ca 0.00 1.01 -0.30 0.00 -0.03 0.00 0.00 56.01 56.69 1pa4 n LEU 45 Cb 0.00 -0.50 -0.14 0.00 -2.33 0.00 0.00 43.42 40.44 1pa4 n LEU 45 CO 0.00 -1.02 -0.31 -1.00 -1.33 0.00 0.00 177.39 173.73 1pa4 s HIS 46 N -4.84 1.94 -0.47 -1.77 3.76 0.71 -4.01 115.29 110.61 1pa4 s HIS 46 Ca -0.05 -2.01 -0.17 0.00 -0.15 0.00 0.00 55.06 52.68 1pa4 s HIS 46 Cb 0.26 -1.85 0.05 0.00 1.11 0.00 0.00 32.58 32.16 1pa4 s HIS 46 CO 0.86 -0.86 0.49 0.08 -0.85 0.00 0.00 174.74 174.45 1pa4 s VAL 47 N 1.25 5.07 -0.79 -0.90 1.01 -1.07 -0.40 120.40 124.56 1pa4 s VAL 47 Ca 0.12 -0.66 -0.26 0.00 0.00 0.00 0.00 61.98 61.18 1pa4 s VAL 47 Cb -0.19 -4.16 0.03 0.00 0.00 0.00 0.00 36.38 32.06 1pa4 s VAL 47 CO -0.17 -0.61 1.34 -0.89 0.00 0.00 0.00 175.10 174.77 1pa4 s THR 48 N 2.13 3.74 -0.09 3.92 2.01 -0.90 -0.29 115.64 126.15 1pa4 s THR 48 Ca 0.10 0.18 -0.22 0.00 0.31 0.00 0.00 61.69 62.07 1pa4 s THR 48 Cb -0.20 -4.90 -0.04 0.00 0.01 0.00 0.00 72.50 67.37 1pa4 s THR 48 CO 0.10 -1.83 0.65 0.68 -0.69 0.00 0.00 174.62 173.53 1pa4 s VAL 49 N 5.77 5.07 -1.05 3.82 -7.23 -0.43 -0.08 120.40 126.27 1pa4 s VAL 49 Ca 0.39 1.32 -0.02 0.00 -1.81 0.00 0.00 61.98 61.85 1pa4 s VAL 49 Cb -0.07 -3.98 0.31 0.00 0.56 0.00 0.00 36.38 33.20 1pa4 s VAL 49 CO 0.11 0.25 1.65 -1.22 -0.31 0.00 0.00 175.10 175.57 1pa4 n TYR 50 N 3.92 2.51 -0.46 2.82 4.02 -1.25 -2.13 117.16 126.58 1pa4 n TYR 50 Ca -0.02 -2.58 0.38 0.00 -0.01 0.00 0.00 57.90 55.67 1pa4 n TYR 50 Cb 0.51 -1.22 0.62 0.00 -0.02 0.00 0.00 39.34 39.24 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 0.62 0.15 -4.05 7.72 4.77 -1.16 -3.55 117.00 121.50 1pa4 n LEU 51 Ca 0.36 1.16 -0.45 0.00 -0.03 0.00 0.00 56.01 57.05 1pa4 n LEU 51 Cb 0.30 -0.57 0.02 0.00 -2.33 0.00 0.00 43.42 40.84 1pa4 n LEU 51 CO 0.62 -1.24 -0.17 -0.67 -1.33 0.00 0.00 177.39 174.60 1pa4 n ASP 52 N -4.32 -4.24 -3.30 -1.43 2.03 -1.20 -0.92 116.55 103.19 1pa4 n ASP 52 Ca 0.36 -1.27 -0.18 0.00 0.52 0.00 0.00 54.79 54.22 1pa4 n ASP 52 Cb 1.46 -1.70 0.18 0.00 -0.72 0.00 0.00 41.12 40.34 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 -4.65 0.13 0.15 0.00 4.02 -1.26 -4.59 117.16 110.96 1pa4 n TYR 54 Ca 0.08 1.07 0.00 0.00 -0.01 0.00 0.00 57.90 59.04 1pa4 n TYR 54 Cb 0.36 -0.89 0.00 0.00 -0.02 0.00 0.00 39.34 38.79 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 -5.33 -2.30 0.00 7.72 2.85 -1.26 -5.05 115.26 111.89 1pa4 n ASN 55 Ca 0.11 0.57 0.00 0.00 -0.11 0.00 0.00 54.58 55.15 1pa4 n ASN 55 Cb 0.38 2.28 0.00 0.00 1.24 0.00 0.00 39.78 43.68 1pa4 n ASN 55 CO 0.00 0.00 0.00 -2.11 -2.11 0.00 0.00 177.26 173.04 1pa4 n ARG 56 N -3.17 0.00 0.00 1.20 -4.01 -1.26 -4.93 116.66 104.49 1pa4 n ARG 56 Ca 0.00 0.00 0.04 0.00 -1.04 0.00 0.00 57.85 56.85 1pa4 n ARG 56 Cb 0.00 0.00 0.20 0.00 -3.04 0.00 0.00 32.46 29.62 1pa4 n ARG 56 CO 0.00 0.00 0.00 -0.85 -3.04 0.00 0.00 177.63 173.74 1pa4 n GLU 57 N -0.39 0.03 -0.02 2.89 0.28 -1.26 -1.13 120.64 121.04 1pa4 n GLU 57 Ca 0.00 0.32 0.08 0.00 -0.16 0.00 0.00 57.16 57.39 1pa4 n GLU 57 Cb 0.00 -1.50 -0.15 0.00 1.43 0.00 0.00 31.44 31.22 1pa4 n GLU 57 CO 0.00 0.00 0.00 0.94 -0.16 0.00 0.00 177.13 177.91 1pa4 n GLN 58 N -1.46 0.64 -0.17 3.44 7.27 -1.26 -4.46 117.38 121.37 1pa4 n GLN 58 Ca 0.03 -0.16 -0.04 0.00 0.07 0.00 0.00 57.00 56.89 1pa4 n GLN 58 Cb 0.10 -1.46 0.02 0.00 2.41 0.00 0.00 30.24 31.31 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 0.00 0.27 -1.36 1.69 6.09 -1.49 0.78 117.51 123.49 1pa4 h ILE 59 Ca -0.05 0.00 0.46 0.00 -1.37 0.00 0.00 64.86 63.90 1pa4 h ILE 59 Cb 1.02 0.27 -0.14 0.00 0.47 0.00 0.00 36.82 38.44 1pa4 h ILE 59 CO 0.00 0.00 0.87 -0.78 -3.07 0.00 0.00 178.15 175.18 1pa4 h ASP 60 N -0.14 0.21 0.01 2.19 1.82 -1.78 1.82 116.42 120.55 1pa4 h ASP 60 Ca 0.24 0.15 -0.00 0.00 -0.39 0.00 0.00 57.03 57.03 1pa4 h ASP 60 Cb 0.51 0.15 0.00 0.00 0.68 0.00 0.00 39.33 40.67 1pa4 h ASP 60 CO -0.61 -0.24 -0.00 0.03 -1.61 0.00 0.00 179.24 176.80 1pa4 h ARG 61 N 0.03 -0.01 0.39 0.28 3.08 0.21 -1.82 114.38 116.54 1pa4 h ARG 61 Ca 0.86 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 60.90 1pa4 h ARG 61 Cb 2.75 0.00 0.00 0.00 0.08 0.00 0.00 29.97 32.81 1pa4 h ARG 61 CO -0.46 0.68 -0.19 0.28 -1.07 0.00 0.00 179.97 179.22 1pa4 h VAL 62 N -0.98 0.00 -0.79 2.04 2.07 0.18 0.58 116.25 119.35 1pa4 h VAL 62 Ca -0.00 -0.03 0.16 0.00 0.82 0.00 0.00 66.70 67.66 1pa4 h VAL 62 Cb 0.70 0.00 -0.11 0.00 -1.52 0.00 0.00 31.29 30.36 1pa4 h VAL 62 CO 0.00 0.00 0.30 0.58 0.02 0.00 0.00 177.57 178.48 1pa4 h VAL 63 N -0.56 0.59 -0.24 2.57 2.07 0.23 0.91 116.25 121.82 1pa4 h VAL 63 Ca -0.05 -0.14 -0.03 0.00 0.82 0.00 0.00 66.70 67.30 1pa4 h VAL 63 Cb 0.41 0.14 -0.01 0.00 -1.52 0.00 0.00 31.29 30.30 1pa4 h VAL 63 CO 0.09 0.07 0.02 1.23 0.02 0.00 0.00 177.57 179.00 1pa4 h GLY 64 N 0.41 0.38 0.95 2.17 0.00 -1.19 -2.15 103.07 103.63 1pa4 h GLY 64 Ca 0.45 -0.19 -0.22 0.00 0.00 0.00 0.00 47.33 47.37 1pa4 h GLY 64 CO -0.45 0.18 -0.89 0.00 0.00 0.00 0.00 176.54 175.38 1pa4 h ALA 65 N 1.68 0.03 -0.23 3.60 0.00 0.56 -3.16 119.26 121.73 1pa4 h ALA 65 Ca 0.08 -0.67 0.07 0.00 0.00 0.00 0.00 54.91 54.39 1pa4 h ALA 65 Cb 0.21 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 1pa4 h ALA 65 CO 0.00 0.50 0.24 0.74 0.00 0.00 0.00 179.25 180.74 1pa4 h PHE 66 N 0.03 0.00 0.49 0.00 -1.00 0.98 0.16 116.94 117.60 1pa4 h PHE 66 Ca -0.13 0.00 -0.02 0.00 2.81 0.00 0.00 57.97 60.63 1pa4 h PHE 66 Cb 1.60 0.00 0.00 0.00 3.61 0.00 0.00 35.95 41.17 1pa4 h PHE 66 CO 0.14 0.00 -0.23 -0.97 -1.61 0.00 0.00 178.31 175.64 1pa4 h ASN 67 N 0.00 -0.56 1.01 2.17 -0.73 -1.37 0.85 115.58 116.96 1pa4 h ASN 67 Ca 0.11 -0.02 0.00 0.00 1.87 0.00 0.00 56.30 58.26 1pa4 h ASN 67 Cb 0.60 0.14 0.00 0.00 0.27 0.00 0.00 38.32 39.33 1pa4 h ASN 67 CO -0.00 -0.33 0.00 0.00 -0.37 0.00 0.00 177.43 176.72 1pa4 n GLN 68 N -5.34 0.10 -0.30 6.67 10.64 -0.61 -2.25 117.38 126.29 1pa4 n GLN 68 Ca -0.12 0.17 0.09 0.00 -1.83 0.00 0.00 57.00 55.31 1pa4 n GLN 68 Cb 0.29 -1.64 0.25 0.00 -0.86 0.00 0.00 30.24 28.28 1pa4 n GLN 68 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1pa4 n ALA 69 N -1.62 2.34 0.61 2.61 0.00 0.48 -4.31 120.51 120.61 1pa4 n ALA 69 Ca 0.05 -1.27 0.07 0.00 0.00 0.00 0.00 53.44 52.29 1pa4 n ALA 69 Cb 0.32 -0.72 0.34 0.00 0.00 0.00 0.00 19.45 19.39 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 1.12 0.12 -0.00 0.00 4.81 0.29 -2.73 118.16 121.77 1pa4 n LYS 70 Ca 0.19 0.19 -0.02 0.00 -0.87 0.00 0.00 58.31 57.81 1pa4 n LYS 70 Cb 0.56 -1.50 -0.01 0.00 0.02 0.00 0.00 35.03 34.10 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 2.43 -0.11 0.66 3.14 0.00 -1.81 -2.50 103.07 104.88 1pa4 h GLY 71 Ca 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 47.33 47.35 1pa4 h GLY 71 CO 0.00 -0.04 -0.49 -0.39 0.00 0.00 0.00 176.54 175.62 1pa4 h VAL 72 N -0.97 0.03 -0.51 4.60 -1.51 -1.87 0.29 116.25 116.31 1pa4 h VAL 72 Ca -0.01 0.00 0.10 0.00 -1.23 0.00 0.00 66.70 65.56 1pa4 h VAL 72 Cb 0.08 0.03 -0.10 0.00 -2.13 0.00 0.00 31.29 29.17 1pa4 h VAL 72 CO 0.02 0.00 -0.27 -0.26 -1.23 0.00 0.00 177.57 175.83 1pa4 h PHE 73 N -1.09 -0.70 -0.46 5.19 0.04 -1.70 0.48 116.94 118.70 1pa4 h PHE 73 Ca -0.08 0.06 0.04 0.00 2.80 0.00 0.00 57.97 60.79 1pa4 h PHE 73 Cb 0.91 0.38 -0.03 0.00 2.20 0.00 0.00 35.95 39.42 1pa4 h PHE 73 CO -0.19 -0.34 0.31 0.66 -0.60 0.00 0.00 178.31 178.15 1pa4 h SER 74 N -0.15 0.39 -0.33 2.17 4.64 -1.18 0.13 113.55 119.22 1pa4 h SER 74 Ca 0.23 -0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 61.53 1pa4 h SER 74 Cb 0.51 -0.09 -0.02 0.00 -0.31 0.00 0.00 62.40 62.49 1pa4 h SER 74 CO -0.59 0.26 0.16 -0.09 -0.87 0.00 0.00 176.83 175.70 1pa4 h ARG 75 N 0.45 0.52 -0.29 4.77 2.43 0.37 -0.17 114.38 122.45 1pa4 h ARG 75 Ca 0.19 -0.06 0.06 0.00 -0.81 0.00 0.00 59.98 59.37 1pa4 h ARG 75 Cb 0.20 -0.10 -0.08 0.00 -0.42 0.00 0.00 29.97 29.57 1pa4 h ARG 75 CO -0.05 0.42 -0.36 0.28 -1.51 0.00 0.00 179.97 178.76 1pa4 h VAL 76 N 0.52 0.21 -0.17 0.20 2.07 0.03 0.11 116.25 119.22 1pa4 h VAL 76 Ca 0.13 0.00 -0.16 0.00 0.82 0.00 0.00 66.70 67.50 1pa4 h VAL 76 Cb 0.08 0.21 -0.01 0.00 -1.52 0.00 0.00 31.29 30.06 1pa4 h VAL 76 CO -0.02 0.00 -0.55 -0.07 0.02 0.00 0.00 177.57 176.95 1pa4 h LEU 77 N -0.34 0.57 -0.78 2.57 4.07 -1.55 -3.05 115.31 116.81 1pa4 h LEU 77 Ca 0.13 -0.30 0.18 0.00 0.08 0.00 0.00 57.88 57.97 1pa4 h LEU 77 Cb 0.56 -0.16 -0.12 0.00 1.08 0.00 0.00 40.66 42.01 1pa4 h LEU 77 CO -0.48 1.00 0.15 0.00 -1.08 0.00 0.00 178.44 178.04 1pa4 h ALA 78 N 1.01 0.99 -0.96 1.53 0.00 0.79 1.33 119.26 123.96 1pa4 h ALA 78 Ca 0.01 0.20 0.28 0.00 0.00 0.00 0.00 54.91 55.40 1pa4 h ALA 78 Cb 1.08 0.30 -0.04 0.00 0.00 0.00 0.00 17.79 19.13 1pa4 h ALA 78 CO 0.10 -0.39 0.84 1.25 0.00 0.00 0.00 179.25 181.05 1pa4 h HIS 79 N 0.21 0.00 0.00 0.00 -0.00 -0.76 -1.78 115.15 112.83 1pa4 h HIS 79 Ca 0.45 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.82 1pa4 h HIS 79 Cb 0.81 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.22 1pa4 h HIS 79 CO -0.30 0.00 -0.37 0.09 -0.00 0.00 0.00 177.93 177.34 1pa4 n ASN 80 N -3.81 1.34 0.00 3.26 4.13 0.44 -4.95 115.26 115.67 1pa4 n ASN 80 Ca 0.20 0.54 0.00 0.00 1.68 0.00 0.00 54.58 57.00 1pa4 n ASN 80 Cb 1.16 -0.78 0.00 0.00 -1.54 0.00 0.00 39.78 38.62 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 -4.00 0.00 0.00 3.41 7.99 -0.17 -5.09 117.00 119.13 1pa4 n LEU 81 Ca -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 56.01 55.95 1pa4 n LEU 81 Cb 0.19 0.00 0.00 0.00 -0.11 0.00 0.00 43.42 43.50 1pa4 n LEU 81 CO 0.08 0.00 0.00 -1.22 -1.51 0.00 0.00 177.39 174.74 1pa4 n TYR 82 N 0.00 0.00 -2.04 -1.77 4.01 -1.12 -4.88 117.16 111.36 1pa4 n TYR 82 Ca 0.00 0.00 -0.34 0.00 -0.16 0.00 0.00 57.90 57.40 1pa4 n TYR 82 Cb 0.00 0.00 0.02 0.00 -0.31 0.00 0.00 39.34 39.05 1pa4 n TYR 82 CO 0.00 0.00 0.00 -1.17 -0.46 0.00 0.00 176.86 175.23 1pa4 s LEU 83 N 0.00 3.56 -0.08 7.72 0.20 -1.26 -4.78 118.68 124.05 1pa4 s LEU 83 Ca 0.00 2.01 -0.24 0.00 0.69 0.00 0.00 54.13 56.59 1pa4 s LEU 83 Cb 0.00 -4.56 -0.30 0.00 -0.43 0.00 0.00 46.19 40.91 1pa4 s LEU 83 CO 0.00 -1.33 0.85 0.00 -0.29 0.00 0.00 176.35 175.58 1pa4 h ALA 84 N 0.61 -0.06 0.00 5.97 0.00 -1.96 -2.91 119.26 120.91 1pa4 h ALA 84 Ca -0.48 -0.66 -0.00 0.00 0.00 0.00 0.00 54.91 53.77 1pa4 h ALA 84 Cb 1.24 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 19.12 1pa4 h ALA 84 CO 0.56 0.29 -0.01 1.57 0.00 0.00 0.00 179.25 181.66 1pa4 h LYS 85 N -0.55 0.00 0.00 0.00 5.09 -1.97 0.43 116.57 119.57 1pa4 h LYS 85 Ca -0.11 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.63 1pa4 h LYS 85 Cb 1.47 0.00 0.00 0.00 0.10 0.00 0.00 32.23 33.80 1pa4 h LYS 85 CO 0.11 0.01 -0.34 0.00 -2.09 0.00 0.00 179.45 177.13 1pa4 h ALA 86 N 1.99 0.82 -1.14 0.07 0.00 -1.94 -3.47 119.26 115.60 1pa4 h ALA 86 Ca -0.00 0.00 0.18 0.00 0.00 0.00 0.00 54.91 55.09 1pa4 h ALA 86 Cb 0.04 0.00 -0.31 0.00 0.00 0.00 0.00 17.79 17.52 1pa4 h ALA 86 CO 0.00 0.00 0.84 0.54 0.00 0.00 0.00 179.25 180.63 1pa4 s VAL 87 N -3.25 0.00 -0.25 0.00 0.11 0.15 -4.53 120.40 112.63 1pa4 s VAL 87 Ca 0.05 0.00 -0.31 0.00 -2.93 0.00 0.00 61.98 58.79 1pa4 s VAL 87 Cb 0.07 -1.00 0.17 0.00 -1.53 0.00 0.00 36.38 34.09 1pa4 s VAL 87 CO 0.71 0.00 1.27 -1.58 -3.33 0.00 0.00 175.10 172.16 1pa4 s GLN 88 N -0.16 0.20 -0.27 1.54 0.74 -1.21 -3.94 119.66 116.57 1pa4 s GLN 88 Ca 0.07 0.02 -0.29 0.00 0.05 0.00 0.00 55.36 55.21 1pa4 s GLN 88 Cb -0.04 0.09 0.01 0.00 1.10 0.00 0.00 33.01 34.17 1pa4 s GLN 88 CO -0.13 -0.07 1.09 0.42 -0.55 0.00 0.00 175.29 176.05 1pa4 s ILE 89 N -1.28 4.55 -0.12 -2.34 1.01 -1.26 -3.55 121.20 118.22 1pa4 s ILE 89 Ca 0.07 1.83 -0.15 0.00 0.00 0.00 0.00 60.65 62.40 1pa4 s ILE 89 Cb -0.01 -4.32 -0.05 0.00 0.01 0.00 0.00 42.46 38.09 1pa4 s ILE 89 CO -0.05 -0.32 0.38 -2.28 0.00 0.00 0.00 174.94 172.67 1pa4 s HIS 90 N 3.47 3.52 0.07 3.97 2.46 0.60 -4.93 115.29 124.45 1pa4 s HIS 90 Ca 0.46 0.76 -0.27 0.00 0.47 0.00 0.00 55.06 56.49 1pa4 s HIS 90 Cb -0.14 -2.41 -0.06 0.00 -0.13 0.00 0.00 32.58 29.84 1pa4 s HIS 90 CO 0.11 0.28 0.84 -0.59 -2.47 0.00 0.00 174.74 172.91 1pa4 s PHE 91 N 0.28 3.77 0.09 3.88 -0.12 -1.26 -1.32 117.98 123.30 1pa4 s PHE 91 Ca 0.21 1.59 0.02 0.00 -0.05 0.00 0.00 56.93 58.71 1pa4 s PHE 91 Cb -0.14 -2.90 -0.04 0.00 -0.63 0.00 0.00 43.02 39.31 1pa4 s PHE 91 CO 0.08 0.25 -0.08 0.08 -0.05 0.00 0.00 175.22 175.50 1pa4 s VAL 92 N -0.06 0.75 0.00 -2.49 1.01 -0.91 -4.88 120.40 113.82 1pa4 s VAL 92 Ca 0.41 -1.74 0.00 0.00 0.00 0.00 0.00 61.98 60.65 1pa4 s VAL 92 Cb -0.22 -1.45 0.00 0.00 0.00 0.00 0.00 36.38 34.72 1pa4 s VAL 92 CO 0.25 -0.72 0.00 2.29 0.00 0.00 0.00 175.10 176.92 1pa4 n LYS 93 N 0.32 0.00 0.19 2.72 2.85 -1.26 -4.19 118.16 118.79 1pa4 n LYS 93 Ca -0.15 0.00 0.14 0.00 -1.05 0.00 0.00 58.31 57.25 1pa4 n LYS 93 Cb 0.59 -0.07 0.45 0.00 -0.65 0.00 0.00 35.03 35.35 1pa4 n LYS 93 CO 0.00 0.00 0.00 -0.44 -0.05 0.00 0.00 177.40 176.91 1pa4 h ASP 94 N 0.00 0.00 0.00 -5.58 3.32 -1.96 -3.46 116.42 108.73 1pa4 h ASP 94 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1pa4 h ASP 94 Cb 0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 1pa4 h ASP 94 CO 0.00 0.00 0.00 1.17 -1.72 0.00 0.00 179.24 178.69 1pa4 n LYS 95 N -2.70 0.00 -2.74 3.56 4.81 -1.26 -1.54 118.16 118.28 1pa4 n LYS 95 Ca 0.03 0.00 -0.09 0.00 -0.87 0.00 0.00 58.31 57.38 1pa4 n LYS 95 Cb 0.37 0.00 0.09 0.00 0.02 0.00 0.00 35.03 35.51 1pa4 n LYS 95 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1pa4 n ALA 96 N 0.00 -0.51 -2.05 3.14 0.00 -1.26 -4.92 120.51 114.91 1pa4 n ALA 96 Ca 0.00 -1.52 -0.18 0.00 0.00 0.00 0.00 53.44 51.74 1pa4 n ALA 96 Cb 0.00 -1.14 -0.03 0.00 0.00 0.00 0.00 19.45 18.28 1pa4 n ALA 96 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 1pa4 n ILE 97 N 0.28 -0.54 -3.93 0.00 5.41 -1.23 -0.25 119.36 119.08 1pa4 n ILE 97 Ca 0.06 0.00 -0.25 0.00 1.00 0.00 0.00 62.75 63.56 1pa4 n ILE 97 Cb 0.71 -2.30 -0.02 0.00 -0.71 0.00 0.00 39.64 37.33 1pa4 n ILE 97 CO 0.00 0.00 0.00 0.47 0.00 0.00 0.00 176.55 177.02 1pa4 n ASP 98 N -1.17 -0.46 0.00 4.38 8.00 -0.59 -4.50 116.55 122.21 1pa4 n ASP 98 Ca -0.20 -1.00 0.00 0.00 0.71 0.00 0.00 54.79 54.30 1pa4 n ASP 98 Cb 0.63 -3.10 0.00 0.00 -0.02 0.00 0.00 41.12 38.63 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 -2.98 0.00 -3.73 -2.24 5.15 -0.95 -5.12 115.26 105.39 1pa4 n ASN 99 Ca -0.31 0.00 -0.09 0.00 -0.60 0.00 0.00 54.58 53.59 1pa4 n ASN 99 Cb 0.68 0.02 -0.02 0.00 -0.53 0.00 0.00 39.78 39.93 1pa4 n ASN 99 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1pa4 s ALA 100 N -1.00 -1.27 0.00 5.20 0.00 0.65 -4.97 121.76 120.37 1pa4 s ALA 100 Ca 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 51.96 51.87 1pa4 s ALA 100 Cb 0.00 0.87 0.00 0.00 0.00 0.00 0.00 23.12 23.99 1pa4 s ALA 100 CO 0.00 -0.93 0.00 -0.12 0.00 0.00 0.00 175.76 174.71