#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 -0.15 1.97 2.13 -1.26 -5.02 120.64 118.32 1pa4 n GLU 7 Ca 0.00 0.00 0.02 0.00 0.66 0.00 0.00 57.16 57.84 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 0.54 -0.41 0.00 0.00 177.13 177.26 1pa4 n ARG 8 N -2.75 -0.29 0.27 5.31 1.74 -1.26 0.18 116.66 119.85 1pa4 n ARG 8 Ca 0.00 0.19 0.17 0.00 -0.77 0.00 0.00 57.85 57.44 1pa4 n ARG 8 Cb 0.00 -0.36 0.92 0.00 -1.02 0.00 0.00 32.46 32.00 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 0.00 0.24 0.55 -0.00 -2.02 -2.52 115.31 111.56 1pa4 h LEU 9 Ca 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 57.88 57.88 1pa4 h LEU 9 Cb 0.13 0.00 -0.03 0.00 -0.00 0.00 0.00 40.66 40.77 1pa4 h LEU 9 CO 0.00 0.00 -0.39 -0.08 -0.00 0.00 0.00 178.44 177.97 1pa4 h GLU 10 N 0.00 -0.65 -0.03 0.17 4.81 -1.97 0.33 114.58 117.25 1pa4 h GLU 10 Ca 0.04 0.04 0.01 0.00 -0.13 0.00 0.00 59.36 59.32 1pa4 h GLU 10 Cb 0.24 0.15 -0.00 0.00 0.63 0.00 0.00 28.75 29.77 1pa4 h GLU 10 CO -0.00 -0.43 0.02 -0.97 -0.73 0.00 0.00 179.01 176.90 1pa4 h ASN 11 N -0.67 0.00 -0.11 1.04 -1.24 0.16 -1.32 115.58 113.44 1pa4 h ASN 11 Ca -0.03 0.00 -0.00 0.00 0.71 0.00 0.00 56.30 56.98 1pa4 h ASN 11 Cb 0.62 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 39.67 1pa4 h ASN 11 CO -0.13 0.00 0.06 -0.78 -1.29 0.00 0.00 177.43 175.29 1pa4 h ASP 12 N 0.00 0.13 0.78 1.15 1.82 -0.88 0.19 116.42 119.61 1pa4 h ASP 12 Ca 0.01 -0.07 -0.04 0.00 -0.39 0.00 0.00 57.03 56.55 1pa4 h ASP 12 Cb 0.06 -0.03 0.00 0.00 0.68 0.00 0.00 39.33 40.04 1pa4 h ASP 12 CO -0.00 0.17 -0.40 0.40 -1.61 0.00 0.00 179.24 177.80 1pa4 h ILE 13 N 0.09 0.19 -0.73 2.25 5.03 0.69 0.19 117.51 125.22 1pa4 h ILE 13 Ca 0.04 0.00 0.17 0.00 -0.12 0.00 0.00 64.86 64.94 1pa4 h ILE 13 Cb 0.06 0.19 -0.12 0.00 -3.03 0.00 0.00 36.82 33.92 1pa4 h ILE 13 CO -0.01 0.00 0.07 0.40 -0.68 0.00 0.00 178.15 177.94 1pa4 h ILE 14 N -1.07 0.42 0.00 -0.67 5.03 -1.28 1.49 117.51 121.42 1pa4 h ILE 14 Ca -0.10 -0.05 -0.02 0.00 -0.12 0.00 0.00 64.86 64.56 1pa4 h ILE 14 Cb 0.83 0.24 -0.00 0.00 -3.03 0.00 0.00 36.82 34.86 1pa4 h ILE 14 CO 0.16 0.03 -0.11 -0.09 -0.68 0.00 0.00 178.15 177.45 1pa4 h ARG 15 N 0.16 0.00 0.90 2.37 2.43 -0.24 -2.66 114.38 117.34 1pa4 h ARG 15 Ca 0.41 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 59.53 1pa4 h ARG 15 Cb 0.71 0.00 0.01 0.00 -0.42 0.00 0.00 29.97 30.27 1pa4 h ARG 15 CO -0.59 0.11 -0.43 1.25 -1.51 0.00 0.00 179.97 178.80 1pa4 h LEU 16 N 0.00 -1.02 -1.22 3.80 5.85 0.52 0.15 115.31 123.39 1pa4 h LEU 16 Ca -0.00 0.03 0.16 0.00 0.84 0.00 0.00 57.88 58.91 1pa4 h LEU 16 Cb 0.34 0.26 -0.08 0.00 0.37 0.00 0.00 40.66 41.56 1pa4 h LEU 16 CO 0.01 -0.68 0.60 0.40 -0.34 0.00 0.00 178.44 178.43 1pa4 h ILE 17 N -1.30 0.80 -0.75 4.05 1.08 -1.24 0.27 117.51 120.42 1pa4 h ILE 17 Ca -0.12 -0.25 -0.03 0.00 -0.39 0.00 0.00 64.86 64.07 1pa4 h ILE 17 Cb 0.93 0.02 -0.03 0.00 -3.07 0.00 0.00 36.82 34.67 1pa4 h ILE 17 CO 0.20 0.13 0.34 -1.13 -0.69 0.00 0.00 178.15 177.00 1pa4 h ASN 18 N 0.71 1.00 -0.98 1.72 -0.73 -1.13 0.55 115.58 116.72 1pa4 h ASN 18 Ca 0.49 -0.15 0.13 0.00 1.87 0.00 0.00 56.30 58.64 1pa4 h ASN 18 Cb 0.79 -0.26 -0.08 0.00 0.27 0.00 0.00 38.32 39.04 1pa4 h ASN 18 CO -0.25 0.87 0.62 -0.09 -0.37 0.00 0.00 177.43 178.21 1pa4 h ARG 19 N 1.06 0.88 0.06 6.67 1.12 0.25 0.14 114.38 124.55 1pa4 h ARG 19 Ca 0.26 -0.05 -0.26 0.00 -1.11 0.00 0.00 59.98 58.82 1pa4 h ARG 19 Cb 0.15 -0.20 0.01 0.00 -0.01 0.00 0.00 29.97 29.92 1pa4 h ARG 19 CO -0.03 0.58 -1.09 0.00 -3.11 0.00 0.00 179.97 176.33 1pa4 h THR 20 N 0.91 1.39 0.00 0.20 1.03 -0.97 -2.95 112.91 112.52 1pa4 h THR 20 Ca 0.49 -2.58 0.00 0.00 -0.01 0.00 0.00 66.41 64.32 1pa4 h THR 20 Cb 0.58 2.60 0.00 0.00 -1.07 0.00 0.00 68.15 70.25 1pa4 h THR 20 CO -0.26 0.77 0.00 0.52 -0.01 0.00 0.00 175.52 176.54 1pa4 n VAL 21 N -3.72 0.43 -0.06 0.00 0.31 0.12 -2.08 118.33 113.33 1pa4 n VAL 21 Ca -0.09 0.11 -0.11 0.00 -0.01 0.00 0.00 64.34 64.24 1pa4 n VAL 21 Cb 0.91 -0.83 -0.08 0.00 -0.91 0.00 0.00 33.84 32.94 1pa4 n VAL 21 CO 0.00 0.00 0.00 0.40 -1.32 0.00 0.00 176.83 175.91 1pa4 h ILE 22 N 0.00 0.00 -0.08 2.52 1.08 -0.62 -3.38 117.51 117.02 1pa4 h ILE 22 Ca 0.00 0.00 -0.18 0.00 -0.39 0.00 0.00 64.86 64.29 1pa4 h ILE 22 Cb 0.13 0.00 -0.21 0.00 -3.07 0.00 0.00 36.82 33.67 1pa4 h ILE 22 CO 0.00 0.00 -0.48 1.57 -0.69 0.00 0.00 178.15 178.55 1pa4 n HIS 23 N -4.72 -0.97 0.10 1.37 -0.00 -1.23 -4.89 115.22 104.88 1pa4 n HIS 23 Ca -0.04 -1.53 0.03 0.00 0.46 0.00 0.00 57.72 56.64 1pa4 n HIS 23 Cb 0.27 0.95 -0.05 0.00 -0.12 0.00 0.00 29.99 31.04 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 -1.00 1.76 -2.86 1.57 -0.58 -0.88 -4.73 120.64 113.91 1pa4 n GLU 24 Ca -0.13 -0.04 -0.42 0.00 -0.42 0.00 0.00 57.16 56.14 1pa4 n GLU 24 Cb 0.85 -1.04 0.01 0.00 -0.57 0.00 0.00 31.44 30.69 1pa4 n GLU 24 CO 0.00 0.00 0.00 -0.89 -0.48 0.00 0.00 177.13 175.76 1pa4 n ILE 25 N -1.54 5.52 -1.07 -3.67 2.08 -1.26 -5.01 119.36 114.42 1pa4 n ILE 25 Ca -0.00 -5.87 -0.35 0.00 0.56 0.00 0.00 62.75 57.08 1pa4 n ILE 25 Cb 0.15 -1.94 -0.01 0.00 -0.75 0.00 0.00 39.64 37.09 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 -1.11 0.00 1.39 4.01 -1.26 -0.29 117.16 120.94 1pa4 n TYR 26 Ca 0.33 0.62 0.00 0.00 -0.16 0.00 0.00 57.90 58.68 1pa4 n TYR 26 Cb 0.31 -1.47 0.00 0.00 -0.31 0.00 0.00 39.34 37.87 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 1.74 0.00 -2.66 7.72 5.15 -1.26 -4.70 115.26 121.25 1pa4 n ASN 27 Ca 0.11 0.00 -0.02 0.00 -0.60 0.00 0.00 54.58 54.08 1pa4 n ASN 27 Cb 0.27 0.00 -0.01 0.00 -0.53 0.00 0.00 39.78 39.50 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 -2.00 -2.47 0.00 1.20 2.13 0.61 -5.01 120.64 115.10 1pa4 n GLU 28 Ca 0.00 1.95 0.00 0.00 0.66 0.00 0.00 57.16 59.77 1pa4 n GLU 28 Cb 0.00 -2.42 0.00 0.00 0.27 0.00 0.00 31.44 29.29 1pa4 n GLU 28 CO 0.00 0.00 0.00 2.41 -0.41 0.00 0.00 177.13 179.13 1pa4 n THR 29 N 2.14 0.00 -0.68 6.31 -1.04 -1.26 -4.86 114.28 114.88 1pa4 n THR 29 Ca -0.12 0.00 0.51 0.00 -2.04 0.00 0.00 64.05 62.40 1pa4 n THR 29 Cb 0.19 0.00 0.79 0.00 -1.82 0.00 0.00 70.33 69.49 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 -1.83 0.00 0.25 12.58 0.24 -1.26 0.30 118.33 128.61 1pa4 n VAL 30 Ca 0.00 1.45 0.15 0.00 -2.04 0.00 0.00 64.34 63.90 1pa4 n VAL 30 Cb 0.00 -2.42 0.67 0.00 -1.47 0.00 0.00 33.84 30.62 1pa4 n VAL 30 CO 0.00 0.00 0.00 0.50 -2.14 0.00 0.00 176.83 175.19 1pa4 h LYS 31 N 0.00 0.00 0.10 7.34 3.64 -1.90 1.25 116.57 127.00 1pa4 h LYS 31 Ca 0.91 0.00 -0.27 0.00 -1.27 0.00 0.00 60.65 60.02 1pa4 h LYS 31 Cb 3.67 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 35.49 1pa4 h LYS 31 CO -0.01 0.00 -1.27 0.00 -2.27 0.00 0.00 179.45 175.90 1pa4 h THR 32 N 0.00 1.45 0.00 1.00 1.03 0.41 -3.39 112.91 113.41 1pa4 h THR 32 Ca 0.07 -3.06 0.00 0.00 -0.01 0.00 0.00 66.41 63.41 1pa4 h THR 32 Cb 1.06 2.88 0.00 0.00 -1.07 0.00 0.00 68.15 71.02 1pa4 h THR 32 CO -0.00 0.88 0.00 0.61 -0.01 0.00 0.00 175.52 177.00 1pa4 n GLY 33 N 1.53 -0.92 0.88 2.99 0.00 0.43 -3.99 105.19 106.11 1pa4 n GLY 33 Ca -0.09 0.20 0.00 0.00 0.00 0.00 0.00 46.02 46.13 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 -0.30 0.00 0.00 1.61 -0.00 -1.01 0.84 115.22 116.36 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 -1.33 0.00 0.00 -0.12 0.00 0.00 29.99 28.54 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 -0.81 0.00 -2.30 3.57 0.31 -0.81 -4.38 118.33 113.90 1pa4 n VAL 35 Ca 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 64.34 64.16 1pa4 n VAL 35 Cb 0.29 0.00 -0.02 0.00 -0.91 0.00 0.00 33.84 33.21 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 -0.90 -0.70 0.00 2.52 5.66 -1.26 -3.34 114.28 116.26 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 -2.32 0.00 0.00 -1.55 0.00 0.00 70.33 66.46 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 -3.52 0.00 -1.33 1.09 8.25 -1.26 -5.03 115.22 113.42 1pa4 n HIS 37 Ca -0.20 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.26 1pa4 n HIS 37 Cb 0.64 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.75 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 -0.64 -3.15 -3.75 1.59 0.31 -1.24 -4.89 118.33 106.56 1pa4 n VAL 38 Ca 0.00 1.49 -0.29 0.00 -0.01 0.00 0.00 64.34 65.53 1pa4 n VAL 38 Cb 0.00 -2.28 -0.13 0.00 -0.91 0.00 0.00 33.84 30.52 1pa4 n VAL 38 CO 0.00 0.00 0.00 -0.54 -1.32 0.00 0.00 176.83 174.97 1pa4 s LYS 39 N -4.83 1.59 -0.87 5.55 -0.14 0.25 -4.89 119.74 116.40 1pa4 s LYS 39 Ca 0.00 -2.38 -0.25 0.00 -1.36 0.00 0.00 55.97 51.98 1pa4 s LYS 39 Cb 0.00 -2.60 -0.07 0.00 -1.68 0.00 0.00 37.83 33.48 1pa4 s LYS 39 CO 0.00 -1.21 2.07 -0.51 -0.76 0.00 0.00 175.35 174.95 1pa4 s LEU 40 N -0.15 3.09 -0.07 3.17 2.01 -1.26 -2.57 118.68 122.90 1pa4 s LEU 40 Ca 0.21 -0.46 -0.23 0.00 0.01 0.00 0.00 54.13 53.66 1pa4 s LEU 40 Cb -0.17 -2.56 -0.04 0.00 0.01 0.00 0.00 46.19 43.43 1pa4 s LEU 40 CO -0.06 -3.05 0.67 -0.44 1.01 0.00 0.00 176.35 174.48 1pa4 s SER 41 N 8.82 6.96 0.00 2.29 0.01 0.68 -4.39 113.70 128.07 1pa4 s SER 41 Ca 0.76 1.15 0.00 0.00 1.31 0.00 0.00 55.95 59.17 1pa4 s SER 41 Cb -0.08 -2.40 0.00 0.00 0.21 0.00 0.00 66.02 63.75 1pa4 s SER 41 CO 0.02 -0.09 0.00 -0.67 0.41 0.00 0.00 173.24 172.91 1pa4 n ASP 42 N 3.71 0.00 0.00 2.44 2.03 -1.26 -2.82 116.55 120.64 1pa4 n ASP 42 Ca -0.02 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.29 1pa4 n ASP 42 Cb 0.51 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.91 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 0.00 -0.61 1.67 2.03 -1.26 -4.98 116.55 117.38 1pa4 n ASP 43 Ca 0.00 0.00 -0.02 0.00 0.52 0.00 0.00 54.79 55.29 1pa4 n ASP 43 Cb 0.00 0.24 -0.02 0.00 -0.72 0.00 0.00 41.12 40.62 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 -2.19 -0.26 -0.08 -2.67 -0.00 -1.24 -4.94 117.00 105.62 1pa4 n LEU 44 Ca 0.00 -0.53 -0.08 0.00 -0.00 0.00 0.00 56.01 55.39 1pa4 n LEU 44 Cb 0.00 0.00 -0.13 0.00 -0.00 0.00 0.00 43.42 43.29 1pa4 n LEU 44 CO 0.00 0.77 -1.03 0.18 -0.00 0.00 0.00 177.39 177.31 1pa4 n LEU 45 N 0.00 0.09 -3.79 1.47 4.77 -1.24 -4.53 117.00 113.77 1pa4 n LEU 45 Ca -0.07 -0.00 -0.29 0.00 -0.03 0.00 0.00 56.01 55.61 1pa4 n LEU 45 Cb 0.36 0.36 -0.13 0.00 -2.33 0.00 0.00 43.42 41.68 1pa4 n LEU 45 CO -0.04 0.41 -0.21 -1.00 -1.33 0.00 0.00 177.39 175.23 1pa4 s HIS 46 N -2.39 2.49 -0.42 -1.77 3.76 -1.13 -3.75 115.29 112.08 1pa4 s HIS 46 Ca -0.09 -2.76 -0.15 0.00 -0.15 0.00 0.00 55.06 51.92 1pa4 s HIS 46 Cb 0.05 -2.23 0.03 0.00 1.11 0.00 0.00 32.58 31.54 1pa4 s HIS 46 CO 0.66 -0.75 0.32 0.08 -0.85 0.00 0.00 174.74 174.20 1pa4 s VAL 47 N -0.06 5.24 -0.56 -0.90 1.01 -1.26 -0.23 120.40 123.64 1pa4 s VAL 47 Ca 0.19 -0.75 -0.17 0.00 0.00 0.00 0.00 61.98 61.25 1pa4 s VAL 47 Cb -0.21 -3.96 0.12 0.00 0.00 0.00 0.00 36.38 32.32 1pa4 s VAL 47 CO -0.03 -0.36 0.57 -0.89 0.00 0.00 0.00 175.10 174.39 1pa4 s THR 48 N 1.67 5.06 0.13 3.92 2.01 -1.06 0.06 115.64 127.42 1pa4 s THR 48 Ca 0.05 -1.28 -0.28 0.00 0.31 0.00 0.00 61.69 60.49 1pa4 s THR 48 Cb -0.20 -4.38 -0.07 0.00 0.01 0.00 0.00 72.50 67.86 1pa4 s THR 48 CO 0.09 -0.95 0.87 0.68 -0.69 0.00 0.00 174.62 174.62 1pa4 s VAL 49 N 2.01 4.46 -2.07 3.82 -7.23 0.35 -0.58 120.40 121.16 1pa4 s VAL 49 Ca 0.06 1.88 0.23 0.00 -1.81 0.00 0.00 61.98 62.34 1pa4 s VAL 49 Cb -0.27 -4.23 0.00 0.00 0.56 0.00 0.00 36.38 32.44 1pa4 s VAL 49 CO 0.04 0.40 1.11 -1.22 -0.31 0.00 0.00 175.10 175.12 1pa4 n TYR 50 N 2.33 0.00 0.00 2.82 4.02 -1.26 0.11 117.16 125.19 1pa4 n TYR 50 Ca -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.88 1pa4 n TYR 50 Cb 0.49 -0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.81 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 0.02 0.00 0.00 7.72 4.77 -1.21 -4.13 117.00 124.17 1pa4 n LEU 51 Ca 0.09 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.07 1pa4 n LEU 51 Cb 0.47 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.56 1pa4 n LEU 51 CO 0.28 0.00 0.00 -0.67 -1.33 0.00 0.00 177.39 175.67 1pa4 n ASP 52 N 0.58 -1.91 0.00 -1.43 -0.08 -1.24 -1.93 116.55 110.54 1pa4 n ASP 52 Ca 0.00 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.28 1pa4 n ASP 52 Cb 0.00 -0.46 0.00 0.00 2.34 0.00 0.00 41.12 43.00 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 0.00 -0.91 -1.06 0.00 4.02 -1.26 -4.64 117.16 113.32 1pa4 n TYR 54 Ca 0.00 -3.25 -0.02 0.00 -0.01 0.00 0.00 57.90 54.62 1pa4 n TYR 54 Cb 0.00 0.03 -0.01 0.00 -0.02 0.00 0.00 39.34 39.34 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 1.73 -3.33 -1.42 7.72 5.15 -1.04 -2.83 115.26 121.24 1pa4 n ASN 55 Ca 0.21 0.05 -0.14 0.00 -0.60 0.00 0.00 54.58 54.10 1pa4 n ASN 55 Cb 0.53 -1.00 -0.03 0.00 -0.53 0.00 0.00 39.78 38.75 1pa4 n ASN 55 CO 0.00 0.00 0.00 0.54 1.40 0.00 0.00 177.26 179.20 1pa4 n ARG 56 N -2.83 -1.09 0.12 1.20 1.74 -1.26 -4.87 116.66 109.68 1pa4 n ARG 56 Ca -0.02 0.82 0.03 0.00 -0.77 0.00 0.00 57.85 57.91 1pa4 n ARG 56 Cb 0.08 -5.04 0.01 0.00 -1.02 0.00 0.00 32.46 26.49 1pa4 n ARG 56 CO 0.00 0.00 0.00 0.93 -1.52 0.00 0.00 177.63 177.04 1pa4 h GLU 57 N 0.00 0.00 0.00 5.56 5.08 -1.88 -3.32 114.58 120.02 1pa4 h GLU 57 Ca -0.32 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.04 1pa4 h GLU 57 Cb 1.13 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.38 1pa4 h GLU 57 CO 0.41 0.42 0.00 1.04 -1.00 0.00 0.00 179.01 179.89 1pa4 n GLN 58 N -3.14 -0.08 -0.29 2.33 1.13 -1.26 -4.76 117.38 111.29 1pa4 n GLN 58 Ca 0.00 -0.63 0.01 0.00 -1.94 0.00 0.00 57.00 54.45 1pa4 n GLN 58 Cb 0.74 -0.92 0.08 0.00 0.11 0.00 0.00 30.24 30.25 1pa4 n GLN 58 CO 0.00 0.00 0.00 0.97 -1.44 0.00 0.00 177.06 176.59 1pa4 h ILE 59 N 0.24 0.14 -1.16 5.09 6.09 -1.94 1.34 117.51 127.31 1pa4 h ILE 59 Ca 0.00 0.00 0.44 0.00 -1.37 0.00 0.00 64.86 63.93 1pa4 h ILE 59 Cb 0.19 0.14 -0.16 0.00 0.47 0.00 0.00 36.82 37.46 1pa4 h ILE 59 CO 0.00 0.00 0.68 -0.78 -3.07 0.00 0.00 178.15 174.98 1pa4 h ASP 60 N -0.03 0.27 0.19 2.19 3.58 -1.86 1.91 116.42 122.68 1pa4 h ASP 60 Ca 0.37 0.22 -0.26 0.00 0.42 0.00 0.00 57.03 57.78 1pa4 h ASP 60 Cb 0.60 0.23 0.03 0.00 1.72 0.00 0.00 39.33 41.91 1pa4 h ASP 60 CO -0.85 -0.37 -1.14 0.03 -2.88 0.00 0.00 179.24 174.03 1pa4 h ARG 61 N 0.00 0.41 0.34 0.28 2.47 0.13 -2.15 114.38 115.87 1pa4 h ARG 61 Ca 0.86 -0.70 -0.02 0.00 -1.26 0.00 0.00 59.98 58.86 1pa4 h ARG 61 Cb 2.49 0.26 0.00 0.00 -1.65 0.00 0.00 29.97 31.08 1pa4 h ARG 61 CO -0.65 1.34 -0.16 0.28 0.56 0.00 0.00 179.97 181.33 1pa4 h VAL 62 N -0.13 0.00 -1.00 2.04 2.07 0.35 -0.40 116.25 119.17 1pa4 h VAL 62 Ca -0.20 -0.13 0.20 0.00 0.82 0.00 0.00 66.70 67.39 1pa4 h VAL 62 Cb 1.89 0.00 -0.10 0.00 -1.52 0.00 0.00 31.29 31.56 1pa4 h VAL 62 CO 0.21 0.00 0.62 0.58 0.02 0.00 0.00 177.57 178.99 1pa4 h VAL 63 N -0.59 0.67 -0.45 2.57 2.07 0.21 0.65 116.25 121.38 1pa4 h VAL 63 Ca -0.05 -0.23 -0.02 0.00 0.82 0.00 0.00 66.70 67.22 1pa4 h VAL 63 Cb 0.35 -0.05 -0.02 0.00 -1.52 0.00 0.00 31.29 30.05 1pa4 h VAL 63 CO 0.08 0.12 0.18 1.23 0.02 0.00 0.00 177.57 179.20 1pa4 h GLY 64 N 0.67 0.68 0.93 2.17 0.00 -1.31 -1.95 103.07 104.25 1pa4 h GLY 64 Ca 0.57 -0.32 -0.21 0.00 0.00 0.00 0.00 47.33 47.37 1pa4 h GLY 64 CO -0.35 0.31 -0.85 0.00 0.00 0.00 0.00 176.54 175.64 1pa4 h ALA 65 N 1.57 0.03 -0.13 3.60 0.00 0.19 -3.14 119.26 121.38 1pa4 h ALA 65 Ca 0.16 -0.66 0.04 0.00 0.00 0.00 0.00 54.91 54.44 1pa4 h ALA 65 Cb 0.12 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1pa4 h ALA 65 CO -0.02 0.48 0.21 0.74 0.00 0.00 0.00 179.25 180.66 1pa4 h PHE 66 N -0.00 0.00 0.00 0.00 -1.00 -0.01 -1.81 116.94 114.12 1pa4 h PHE 66 Ca -0.12 0.00 -0.02 0.00 2.81 0.00 0.00 57.97 60.63 1pa4 h PHE 66 Cb 1.57 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 41.12 1pa4 h PHE 66 CO 0.14 0.00 -0.04 -1.71 -1.61 0.00 0.00 178.31 175.10 1pa4 n ASN 67 N -3.48 4.50 0.00 2.17 5.15 -0.77 -2.73 115.26 120.09 1pa4 n ASN 67 Ca 0.00 -2.21 0.00 0.00 -0.60 0.00 0.00 54.58 51.77 1pa4 n ASN 67 Cb 0.31 -0.99 0.00 0.00 -0.53 0.00 0.00 39.78 38.57 1pa4 n ASN 67 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1pa4 n GLN 68 N 1.73 0.00 0.24 1.20 10.64 -0.86 -4.93 117.38 125.39 1pa4 n GLN 68 Ca 0.05 0.00 0.14 0.00 -1.83 0.00 0.00 57.00 55.37 1pa4 n GLN 68 Cb 0.47 0.00 0.38 0.00 -0.86 0.00 0.00 30.24 30.24 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 -0.17 2.61 0.00 -1.22 -3.09 119.26 118.39 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 0.64 1.57 0.00 0.00 0.00 179.25 181.46 1pa4 h LYS 70 N 0.00 0.00 0.17 0.00 2.10 -1.78 0.31 116.57 117.36 1pa4 h LYS 70 Ca 0.00 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.64 1pa4 h LYS 70 Cb 0.79 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.12 1pa4 h LYS 70 CO 0.00 0.00 -0.08 0.78 -2.00 0.00 0.00 179.45 178.15 1pa4 h GLY 71 N 0.00 -0.24 1.10 0.07 0.00 -1.86 0.36 103.07 102.50 1pa4 h GLY 71 Ca 0.08 0.09 -0.18 0.00 0.00 0.00 0.00 47.33 47.32 1pa4 h GLY 71 CO -0.00 -0.09 -0.53 -0.39 0.00 0.00 0.00 176.54 175.53 1pa4 h VAL 72 N -0.32 1.29 0.44 4.60 -1.51 -0.68 -2.33 116.25 117.74 1pa4 h VAL 72 Ca -0.02 -1.72 -0.01 0.00 -1.23 0.00 0.00 66.70 63.71 1pa4 h VAL 72 Cb 0.25 1.72 -0.02 0.00 -2.13 0.00 0.00 31.29 31.11 1pa4 h VAL 72 CO 0.04 0.56 -0.35 -0.26 -1.23 0.00 0.00 177.57 176.32 1pa4 h PHE 73 N 0.57 -0.94 -0.15 5.19 0.04 -1.23 0.39 116.94 120.81 1pa4 h PHE 73 Ca 0.01 -0.00 0.04 0.00 2.80 0.00 0.00 57.97 60.82 1pa4 h PHE 73 Cb 1.14 0.35 -0.01 0.00 2.20 0.00 0.00 35.95 39.64 1pa4 h PHE 73 CO 0.08 -0.51 0.12 0.77 -0.60 0.00 0.00 178.31 178.17 1pa4 h SER 74 N -0.79 0.00 0.93 2.17 0.02 -0.33 0.25 113.55 115.80 1pa4 h SER 74 Ca -0.04 0.00 -0.08 0.00 -0.84 0.00 0.00 61.79 60.83 1pa4 h SER 74 Cb 0.68 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.21 1pa4 h SER 74 CO -0.01 0.00 -0.38 -0.09 -1.14 0.00 0.00 176.83 175.21 1pa4 h ARG 75 N 0.00 0.00 0.54 3.45 2.43 -0.70 0.32 114.38 120.43 1pa4 h ARG 75 Ca 0.07 0.00 -0.03 0.00 -0.81 0.00 0.00 59.98 59.22 1pa4 h ARG 75 Cb 0.31 0.00 0.01 0.00 -0.42 0.00 0.00 29.97 29.87 1pa4 h ARG 75 CO -0.00 0.38 -0.26 0.28 -1.51 0.00 0.00 179.97 178.86 1pa4 h VAL 76 N 0.00 0.34 -0.21 0.20 2.07 0.16 0.12 116.25 118.93 1pa4 h VAL 76 Ca -0.00 -0.36 -0.13 0.00 0.82 0.00 0.00 66.70 67.03 1pa4 h VAL 76 Cb 0.95 0.45 0.00 0.00 -1.52 0.00 0.00 31.29 31.17 1pa4 h VAL 76 CO 0.05 0.04 -0.37 -0.07 0.02 0.00 0.00 177.57 177.25 1pa4 h LEU 77 N -0.99 0.68 -0.94 2.57 4.07 -1.54 -3.04 115.31 116.12 1pa4 h LEU 77 Ca -0.07 -0.54 0.14 0.00 0.08 0.00 0.00 57.88 57.49 1pa4 h LEU 77 Cb 0.63 -0.19 -0.09 0.00 1.08 0.00 0.00 40.66 42.09 1pa4 h LEU 77 CO 0.12 1.09 0.55 0.00 -1.08 0.00 0.00 178.44 179.12 1pa4 h ALA 78 N 0.61 1.45 -1.73 1.53 0.00 -0.39 0.39 119.26 121.11 1pa4 h ALA 78 Ca 0.01 0.06 0.51 0.00 0.00 0.00 0.00 54.91 55.49 1pa4 h ALA 78 Cb 0.96 -0.11 -0.08 0.00 0.00 0.00 0.00 17.79 18.56 1pa4 h ALA 78 CO 0.08 0.04 1.23 1.58 0.00 0.00 0.00 179.25 182.19 1pa4 n HIS 79 N -4.75 0.11 0.00 0.00 -0.00 0.41 -3.14 115.22 107.85 1pa4 n HIS 79 Ca 0.19 0.11 0.00 0.00 -0.00 0.00 0.00 57.72 58.02 1pa4 n HIS 79 Cb 0.43 -0.56 0.00 0.00 -0.00 0.00 0.00 29.99 29.86 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 -3.90 0.00 0.00 0.26 3.02 0.39 -4.95 115.26 110.08 1pa4 n ASN 80 Ca 0.40 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.95 1pa4 n ASN 80 Cb 1.79 -0.00 0.00 0.00 -0.61 0.00 0.00 39.78 40.96 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 -1.93 0.00 0.00 3.41 4.32 0.11 -4.81 117.00 118.10 1pa4 n LEU 81 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 55.99 1pa4 n LEU 81 Cb 0.00 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 41.80 1pa4 n LEU 81 CO 0.00 0.00 0.00 0.00 -1.22 0.00 0.00 177.39 176.17 1pa4 n TYR 82 N 0.00 0.00 -0.64 -1.77 4.19 -1.19 -4.95 117.16 112.80 1pa4 n TYR 82 Ca 0.00 0.00 0.08 0.00 3.31 0.00 0.00 57.90 61.29 1pa4 n TYR 82 Cb 0.00 0.02 -0.04 0.00 0.49 0.00 0.00 39.34 39.81 1pa4 n TYR 82 CO 0.00 0.00 0.00 -0.11 0.91 0.00 0.00 176.86 177.66 1pa4 n LEU 83 N 0.00 -0.43 -0.04 2.98 0.00 -1.26 -0.67 117.00 117.59 1pa4 n LEU 83 Ca 0.00 0.99 -0.01 0.00 0.00 0.00 0.00 56.01 56.99 1pa4 n LEU 83 Cb 0.00 -1.72 -0.01 0.00 0.00 0.00 0.00 43.42 41.69 1pa4 n LEU 83 CO 0.00 -1.15 0.23 0.00 0.00 0.00 0.00 177.39 176.47 1pa4 n ALA 84 N -2.96 -0.06 -0.66 1.96 0.00 -1.26 -1.35 120.51 116.19 1pa4 n ALA 84 Ca -0.03 0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.48 1pa4 n ALA 84 Cb 0.30 0.18 0.00 0.00 0.00 0.00 0.00 19.45 19.93 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 -2.86 0.00 -2.50 0.00 4.01 -1.26 -4.98 118.16 110.57 1pa4 n LYS 85 Ca 0.00 0.36 -0.02 0.00 -0.51 0.00 0.00 58.31 58.14 1pa4 n LYS 85 Cb 0.02 -1.17 -0.02 0.00 -0.51 0.00 0.00 35.03 33.35 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 -1.26 -3.53 -1.07 7.82 0.00 0.16 -4.81 120.51 117.82 1pa4 n ALA 86 Ca 0.00 1.23 -0.36 0.00 0.00 0.00 0.00 53.44 54.30 1pa4 n ALA 86 Cb 0.00 -2.41 -0.02 0.00 0.00 0.00 0.00 19.45 17.02 1pa4 n ALA 86 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.50 179.05 1pa4 n VAL 87 N 1.01 1.41 -0.26 0.00 3.14 -1.25 -4.87 118.33 117.52 1pa4 n VAL 87 Ca -0.17 -0.39 0.00 0.00 -2.96 0.00 0.00 64.34 60.82 1pa4 n VAL 87 Cb 0.27 0.00 0.00 0.00 -1.06 0.00 0.00 33.84 33.05 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 0.81 0.00 -1.89 1.45 6.02 -1.25 -4.49 117.38 118.03 1pa4 n GLN 88 Ca 0.13 -0.31 0.00 0.00 -0.01 0.00 0.00 57.00 56.81 1pa4 n GLN 88 Cb 0.21 -0.79 0.00 0.00 1.02 0.00 0.00 30.24 30.68 1pa4 n GLN 88 CO 0.00 0.00 0.00 -0.89 -1.01 0.00 0.00 177.06 175.16 1pa4 n ILE 89 N -0.09 -5.90 -4.46 5.09 5.41 -1.26 -4.25 119.36 113.90 1pa4 n ILE 89 Ca 0.00 2.69 -0.33 0.00 1.00 0.00 0.00 62.75 66.11 1pa4 n ILE 89 Cb 0.06 -3.51 -0.15 0.00 -0.71 0.00 0.00 39.64 35.33 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 -2.00 2.78 0.45 1.39 2.46 0.11 -4.96 115.29 115.51 1pa4 s HIS 90 Ca 0.00 -1.15 -0.22 0.00 0.47 0.00 0.00 55.06 54.16 1pa4 s HIS 90 Cb 0.00 -1.90 -0.08 0.00 -0.13 0.00 0.00 32.58 30.47 1pa4 s HIS 90 CO 0.00 -0.54 1.06 -0.59 -2.47 0.00 0.00 174.74 172.21 1pa4 s PHE 91 N 0.91 3.08 0.19 3.88 -0.12 -1.26 -0.49 117.98 124.17 1pa4 s PHE 91 Ca -0.04 1.60 -0.15 0.00 -0.05 0.00 0.00 56.93 58.29 1pa4 s PHE 91 Cb -0.15 -3.15 0.02 0.00 -0.63 0.00 0.00 43.02 39.11 1pa4 s PHE 91 CO -0.02 -0.87 0.47 0.08 -0.05 0.00 0.00 175.22 174.83 1pa4 s VAL 92 N -1.77 0.03 0.05 -2.49 1.01 0.31 -4.82 120.40 112.71 1pa4 s VAL 92 Ca 0.63 -0.95 0.00 0.00 0.00 0.00 0.00 61.98 61.66 1pa4 s VAL 92 Cb -0.21 -1.67 0.00 0.00 0.00 0.00 0.00 36.38 34.50 1pa4 s VAL 92 CO 0.25 -0.15 0.00 2.29 0.00 0.00 0.00 175.10 177.49 1pa4 n LYS 93 N -0.31 0.00 -2.70 2.72 2.85 -1.26 -3.84 118.16 115.62 1pa4 n LYS 93 Ca -0.09 0.00 -0.07 0.00 -1.05 0.00 0.00 58.31 57.10 1pa4 n LYS 93 Cb 0.62 -0.38 0.11 0.00 -0.65 0.00 0.00 35.03 34.73 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 -3.09 -1.49 -4.22 -5.58 2.03 -1.26 -4.62 116.55 98.33 1pa4 n ASP 94 Ca 0.00 -2.57 -0.37 0.00 0.52 0.00 0.00 54.79 52.36 1pa4 n ASP 94 Cb 0.26 0.86 -0.05 0.00 -0.72 0.00 0.00 41.12 41.47 1pa4 n ASP 94 CO 0.00 0.00 0.00 1.17 -1.92 0.00 0.00 177.20 176.45 1pa4 n LYS 95 N -0.47 -0.64 -3.42 -0.67 4.81 -1.26 -0.68 118.16 115.84 1pa4 n LYS 95 Ca -0.01 0.07 -0.17 0.00 -0.87 0.00 0.00 58.31 57.33 1pa4 n LYS 95 Cb 0.84 -3.07 0.03 0.00 0.02 0.00 0.00 35.03 32.84 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 -4.76 -2.57 -3.38 3.14 0.00 -1.26 -1.89 120.51 109.78 1pa4 n ALA 96 Ca -0.24 -0.10 -0.17 0.00 0.00 0.00 0.00 53.44 52.93 1pa4 n ALA 96 Cb 0.64 -2.95 0.00 0.00 0.00 0.00 0.00 19.45 17.13 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 -2.95 -2.08 -4.18 0.00 -6.64 0.14 0.27 119.36 103.92 1pa4 n ILE 97 Ca -0.10 -0.02 -0.32 0.00 -1.77 0.00 0.00 62.75 60.54 1pa4 n ILE 97 Cb 0.58 -1.85 -0.08 0.00 -1.44 0.00 0.00 39.64 36.85 1pa4 n ILE 97 CO 0.00 0.00 0.00 0.47 -1.77 0.00 0.00 176.55 175.25 1pa4 n ASP 98 N -1.54 0.01 -3.95 7.28 8.00 -0.43 0.15 116.55 126.07 1pa4 n ASP 98 Ca -0.21 -1.15 -0.32 0.00 0.71 0.00 0.00 54.79 53.83 1pa4 n ASP 98 Cb 0.45 -1.44 0.01 0.00 -0.02 0.00 0.00 41.12 40.13 1pa4 n ASP 98 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 1pa4 n ASN 99 N -2.43 -2.77 -4.69 -2.24 4.13 0.75 -4.90 115.26 103.10 1pa4 n ASN 99 Ca -0.16 -0.88 -0.23 0.00 1.68 0.00 0.00 54.58 54.99 1pa4 n ASN 99 Cb 0.56 -1.06 -0.07 0.00 -1.54 0.00 0.00 39.78 37.66 1pa4 n ASN 99 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1pa4 s ALA 100 N -3.95 3.34 0.00 5.41 0.00 0.12 -5.12 121.76 121.56 1pa4 s ALA 100 Ca 0.32 -1.76 0.00 0.00 0.00 0.00 0.00 51.96 50.52 1pa4 s ALA 100 Cb -0.18 -0.73 0.00 0.00 0.00 0.00 0.00 23.12 22.22 1pa4 s ALA 100 CO 0.66 0.13 0.00 -0.12 0.00 0.00 0.00 175.76 176.43