#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pu3 s GLN 2 N 0.00 0.65 0.00 2.12 0.00 -1.26 -5.11 119.66 116.06 1pu3 s GLN 2 Ca 0.00 1.11 0.00 0.00 -0.00 0.00 0.00 55.36 56.47 1pu3 s GLN 2 Cb 0.00 0.13 0.00 0.00 0.00 0.00 0.00 33.01 33.14 1pu3 s GLN 2 CO 0.00 -0.15 0.00 -0.25 0.00 0.00 0.00 175.29 174.89 1pu3 n ASP 3 N 4.17 0.08 -0.33 12.60 9.92 -1.26 -4.70 116.55 137.03 1pu3 n ASP 3 Ca -0.20 -0.34 0.11 0.00 -0.53 0.00 0.00 54.79 53.83 1pu3 n ASP 3 Cb 0.58 0.00 0.28 0.00 -0.64 0.00 0.00 41.12 41.34 1pu3 n ASP 3 CO 0.00 0.00 0.00 -0.25 0.13 0.00 0.00 177.20 177.08 1pu3 h TRP 4 N 0.34 0.92 -0.25 1.24 -0.00 -1.81 0.52 115.95 116.91 1pu3 h TRP 4 Ca 0.00 0.03 -0.02 0.00 -0.00 0.00 0.00 58.89 58.90 1pu3 h TRP 4 Cb 0.00 -0.27 -0.01 0.00 -0.00 0.00 0.00 29.16 28.88 1pu3 h TRP 4 CO 0.00 0.19 0.07 -0.07 -0.00 0.00 0.00 178.44 178.63 1pu3 h LEU 5 N 0.68 0.38 -0.36 0.65 -0.00 -1.97 0.10 115.31 114.80 1pu3 h LEU 5 Ca 0.53 -0.22 -0.19 0.00 -0.00 0.00 0.00 57.88 58.00 1pu3 h LEU 5 Cb 0.82 -0.10 -0.00 0.00 -0.00 0.00 0.00 40.66 41.38 1pu3 h LEU 5 CO -0.39 0.51 -0.75 0.74 -0.00 0.00 0.00 178.44 178.55 1pu3 h THR 6 N 0.24 1.37 -0.82 0.22 2.02 -1.75 -3.10 112.91 111.08 1pu3 h THR 6 Ca 0.08 -2.13 0.09 0.00 0.77 0.00 0.00 66.41 65.22 1pu3 h THR 6 Cb 0.27 2.11 -0.07 0.00 -1.74 0.00 0.00 68.15 68.72 1pu3 h THR 6 CO -0.00 0.65 0.47 0.15 0.37 0.00 0.00 175.52 177.15 1pu3 h PHE 7 N 0.31 0.85 0.22 3.16 3.04 0.31 -2.60 116.94 122.22 1pu3 h PHE 7 Ca -0.04 0.03 -0.00 0.00 3.98 0.00 0.00 57.97 61.94 1pu3 h PHE 7 Cb 1.33 -0.26 -0.02 0.00 2.56 0.00 0.00 35.95 39.57 1pu3 h PHE 7 CO 0.05 0.35 -0.30 1.96 -2.02 0.00 0.00 178.31 178.35 1pu3 h GLN 8 N 0.78 -0.51 -0.98 1.11 4.20 -0.73 0.25 115.11 119.23 1pu3 h GLN 8 Ca 0.39 0.04 0.21 0.00 0.06 0.00 0.00 58.65 59.35 1pu3 h GLN 8 Cb 0.36 0.12 -0.09 0.00 0.30 0.00 0.00 27.48 28.17 1pu3 h GLN 8 CO -0.25 -0.34 0.62 0.87 -0.67 0.00 0.00 178.83 179.06 1pu3 h LYS 9 N -0.53 0.52 0.00 1.46 1.57 -1.52 0.55 116.57 118.62 1pu3 h LYS 9 Ca -0.03 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.72 1pu3 h LYS 9 Cb 0.48 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.67 1pu3 h LYS 9 CO -0.08 0.35 -1.09 1.63 -0.57 0.00 0.00 179.45 179.69 1pu3 n LYS 10 N -4.63 0.44 0.00 3.15 5.02 -1.00 -4.57 118.16 116.57 1pu3 n LYS 10 Ca 0.22 0.02 0.00 0.00 -2.02 0.00 0.00 58.31 56.54 1pu3 n LYS 10 Cb 0.70 -1.67 0.00 0.00 -0.02 0.00 0.00 35.03 34.03 1pu3 n LYS 10 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1pu3 n HIS 11 N -2.25 0.00 -3.36 2.13 8.25 0.85 -4.70 115.22 116.14 1pu3 n HIS 11 Ca 0.01 0.00 -0.45 0.00 -0.26 0.00 0.00 57.72 57.02 1pu3 n HIS 11 Cb 0.49 0.00 -0.07 0.00 1.12 0.00 0.00 29.99 31.53 1pu3 n HIS 11 CO 0.00 0.00 0.00 0.42 0.64 0.00 0.00 176.34 177.40 1pu3 s ILE 12 N -0.66 5.22 0.03 1.59 -1.09 0.18 0.37 121.20 126.85 1pu3 s ILE 12 Ca 0.00 -1.17 0.06 0.00 -2.23 0.00 0.00 60.65 57.31 1pu3 s ILE 12 Cb 0.00 -4.19 -0.03 0.00 -1.58 0.00 0.00 42.46 36.66 1pu3 s ILE 12 CO 0.00 -0.66 -0.13 0.28 -1.23 0.00 0.00 174.94 173.20 1pu3 s THR 13 N 1.65 3.15 -0.71 2.92 -1.32 -0.67 -4.78 115.64 115.87 1pu3 s THR 13 Ca 0.04 -1.04 0.14 0.00 -1.21 0.00 0.00 61.69 59.63 1pu3 s THR 13 Cb -0.26 -2.36 0.47 0.00 -1.51 0.00 0.00 72.50 68.85 1pu3 s THR 13 CO 0.06 0.34 1.39 -0.46 -2.21 0.00 0.00 174.62 173.74 1pu3 n ASN 14 N 1.50 3.65 -3.97 8.08 0.23 -1.26 -2.68 115.26 120.81 1pu3 n ASN 14 Ca -0.16 -2.45 -0.16 0.00 -0.53 0.00 0.00 54.58 51.29 1pu3 n ASN 14 Cb 0.52 -0.41 -0.14 0.00 -2.08 0.00 0.00 39.78 37.67 1pu3 n ASN 14 CO 0.00 0.00 0.00 0.28 -0.93 0.00 0.00 177.26 176.61 1pu3 s THR 15 N -1.81 0.42 0.36 5.53 -1.32 -1.26 -4.99 115.64 112.57 1pu3 s THR 15 Ca 0.36 -0.28 0.07 0.00 -1.21 0.00 0.00 61.69 60.63 1pu3 s THR 15 Cb 0.24 -0.37 0.15 0.00 -1.51 0.00 0.00 72.50 71.02 1pu3 s THR 15 CO 0.15 0.08 1.89 0.03 -2.21 0.00 0.00 174.62 174.57 1pu3 h ARG 16 N 5.92 0.35 -3.66 7.08 2.47 -1.96 -3.32 114.38 121.25 1pu3 h ARG 16 Ca -0.28 -0.08 -0.80 0.00 -1.26 0.00 0.00 59.98 57.56 1pu3 h ARG 16 Cb 1.19 -0.05 -0.27 0.00 -1.65 0.00 0.00 29.97 29.19 1pu3 h ARG 16 CO 0.50 0.45 0.49 0.34 0.56 0.00 0.00 179.97 182.30 1pu3 s ASP 17 N -6.83 7.28 0.08 7.04 -1.08 -1.26 -4.85 116.67 117.04 1pu3 s ASP 17 Ca -0.06 -3.50 -0.31 0.00 -0.52 0.00 0.00 52.55 48.16 1pu3 s ASP 17 Cb 0.15 -2.22 -0.07 0.00 -1.46 0.00 0.00 42.92 39.32 1pu3 s ASP 17 CO 0.75 -0.33 1.31 0.54 0.52 0.00 0.00 175.17 177.95 1pu3 s VAL 18 N -1.00 3.66 -1.45 1.11 0.11 -1.25 -4.90 120.40 116.69 1pu3 s VAL 18 Ca 0.31 1.18 -0.10 0.00 -2.93 0.00 0.00 61.98 60.43 1pu3 s VAL 18 Cb -0.10 -3.75 -0.07 0.00 -1.53 0.00 0.00 36.38 30.93 1pu3 s VAL 18 CO -0.08 0.08 2.67 -0.67 -3.33 0.00 0.00 175.10 173.77 1pu3 n ASP 19 N 4.12 7.13 -0.28 3.54 2.03 -1.26 -4.72 116.55 127.11 1pu3 n ASP 19 Ca 0.11 -2.57 0.05 0.00 0.52 0.00 0.00 54.79 52.90 1pu3 n ASP 19 Cb 0.44 -1.48 0.20 0.00 -0.72 0.00 0.00 41.12 39.56 1pu3 n ASP 19 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1pu3 h ASP 21 N 0.58 0.00 0.00 0.00 3.04 -1.88 0.23 116.42 118.39 1pu3 h ASP 21 Ca 0.43 0.00 -0.18 0.00 -3.24 0.00 0.00 57.03 54.04 1pu3 h ASP 21 Cb 0.58 0.00 -0.03 0.00 -1.04 0.00 0.00 39.33 38.85 1pu3 h ASP 21 CO -0.35 0.00 -1.52 -3.20 -2.04 0.00 0.00 179.24 172.13 1pu3 n ASN 22 N -3.23 1.75 -0.26 4.15 2.85 -0.12 -4.37 115.26 116.03 1pu3 n ASN 22 Ca -0.01 0.30 0.01 0.00 -0.11 0.00 0.00 54.58 54.76 1pu3 n ASN 22 Cb 0.30 -0.69 0.13 0.00 1.24 0.00 0.00 39.78 40.76 1pu3 n ASN 22 CO 0.00 0.00 0.00 0.40 -2.11 0.00 0.00 177.26 175.55 1pu3 h ILE 23 N -0.85 0.93 0.00 -1.44 2.04 -0.15 -0.63 117.51 117.40 1pu3 h ILE 23 Ca -0.27 -0.24 0.00 0.00 1.00 0.00 0.00 64.86 65.34 1pu3 h ILE 23 Cb 1.16 0.15 0.00 0.00 -0.74 0.00 0.00 36.82 37.38 1pu3 h ILE 23 CO -0.16 0.13 0.00 0.18 0.00 0.00 0.00 178.15 178.30 1pu3 n LEU 24 N -4.78 0.00 -0.52 1.44 4.77 0.78 -2.66 117.00 116.02 1pu3 n LEU 24 Ca 0.11 0.46 0.13 0.00 -0.03 0.00 0.00 56.01 56.67 1pu3 n LEU 24 Cb 0.23 -0.46 0.35 0.00 -2.33 0.00 0.00 43.42 41.21 1pu3 n LEU 24 CO 0.27 -0.04 0.71 -1.20 -1.33 0.00 0.00 177.39 175.81 1pu3 n SER 25 N -1.46 1.75 -4.45 -1.43 7.64 -0.25 -1.20 113.62 114.22 1pu3 n SER 25 Ca 0.08 -1.46 -0.29 0.00 1.01 0.00 0.00 58.87 58.21 1pu3 n SER 25 Cb 0.29 0.08 0.15 0.00 -1.01 0.00 0.00 64.21 63.72 1pu3 n SER 25 CO 0.00 0.00 0.00 0.42 -3.01 0.00 0.00 175.04 172.45 1pu3 s THR 26 N -2.17 2.02 -0.24 0.44 -4.23 -1.09 -4.67 115.64 105.71 1pu3 s THR 26 Ca 0.31 -0.03 0.26 0.00 -1.18 0.00 0.00 61.69 61.05 1pu3 s THR 26 Cb 0.20 -2.98 0.28 0.00 1.34 0.00 0.00 72.50 71.33 1pu3 s THR 26 CO 0.40 0.00 1.79 -1.13 -0.54 0.00 0.00 174.62 175.13 1pu3 h ASN 27 N -1.36 0.00 0.70 3.99 -1.24 -1.90 0.32 115.58 116.08 1pu3 h ASN 27 Ca -0.45 0.00 -0.03 0.00 0.71 0.00 0.00 56.30 56.53 1pu3 h ASN 27 Cb 1.27 0.00 -0.00 0.00 0.73 0.00 0.00 38.32 40.32 1pu3 h ASN 27 CO 0.49 0.00 -0.16 0.25 -1.29 0.00 0.00 177.43 176.71 1pu3 h LEU 28 N 0.00 0.00 0.00 0.34 5.85 -1.92 -3.37 115.31 116.21 1pu3 h LEU 28 Ca 0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 1pu3 h LEU 28 Cb 0.27 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.30 1pu3 h LEU 28 CO 0.00 0.16 -0.41 0.49 -0.34 0.00 0.00 178.44 178.34 1pu3 n PHE 29 N -3.45 0.00 -3.95 1.25 3.72 -0.93 -5.05 117.46 109.05 1pu3 n PHE 29 Ca -0.01 0.00 -0.40 0.00 -0.05 0.00 0.00 57.45 57.00 1pu3 n PHE 29 Cb 0.34 0.06 0.02 0.00 -0.94 0.00 0.00 39.48 38.96 1pu3 n PHE 29 CO 0.00 0.00 0.00 -2.39 -0.05 0.00 0.00 176.76 174.32 1pu3 n HIS 30 N -2.06 -1.62 -3.66 1.38 1.44 0.11 -2.96 115.22 107.85 1pu3 n HIS 30 Ca 0.00 0.29 -0.30 0.00 -2.01 0.00 0.00 57.72 55.70 1pu3 n HIS 30 Cb 0.21 -2.88 0.01 0.00 0.12 0.00 0.00 29.99 27.45 1pu3 n HIS 30 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 1pu3 s LYS 32 N -4.00 0.78 0.06 0.00 0.00 -1.16 -4.84 119.74 110.59 1pu3 s LYS 32 Ca 0.14 0.70 -0.33 0.00 0.00 0.00 0.00 55.97 56.47 1pu3 s LYS 32 Cb -0.01 -1.76 -0.18 0.00 0.00 0.00 0.00 37.83 35.87 1pu3 s LYS 32 CO 0.87 -2.53 1.50 -0.44 0.00 0.00 0.00 175.35 174.75 1pu3 h ASP 33 N -1.76 -1.07 -5.18 0.03 3.32 -1.93 -3.42 116.42 106.41 1pu3 h ASP 33 Ca -0.52 0.05 -0.06 0.00 0.02 0.00 0.00 57.03 56.52 1pu3 h ASP 33 Cb 1.31 0.29 -0.11 0.00 0.22 0.00 0.00 39.33 41.04 1pu3 h ASP 33 CO 0.55 -0.71 -0.12 -1.59 -1.72 0.00 0.00 179.24 175.65 1pu3 s LYS 34 N -5.63 1.33 -0.30 3.56 0.00 -1.26 -1.07 119.74 116.36 1pu3 s LYS 34 Ca -0.17 -1.04 -0.09 0.00 0.00 0.00 0.00 55.97 54.67 1pu3 s LYS 34 Cb 0.02 0.46 0.17 0.00 0.00 0.00 0.00 37.83 38.48 1pu3 s LYS 34 CO 0.53 -0.54 0.78 1.21 0.00 0.00 0.00 175.35 177.33 1pu3 s ASN 35 N -2.93 -0.98 -0.41 0.03 2.47 -0.62 -5.00 114.94 107.50 1pu3 s ASN 35 Ca 0.14 0.95 -0.25 0.00 0.42 0.00 0.00 52.86 54.12 1pu3 s ASN 35 Cb 0.01 1.96 0.02 0.00 -1.45 0.00 0.00 41.25 41.78 1pu3 s ASN 35 CO 0.00 -0.19 0.90 -0.89 -3.72 0.00 0.00 177.10 173.20 1pu3 s THR 36 N 2.80 4.56 0.23 -5.21 2.01 -1.26 -1.80 115.64 116.97 1pu3 s THR 36 Ca 0.05 0.93 -0.15 0.00 0.31 0.00 0.00 61.69 62.82 1pu3 s THR 36 Cb -0.11 -4.35 -0.08 0.00 0.01 0.00 0.00 72.50 67.96 1pu3 s THR 36 CO -0.18 -0.65 0.65 -0.36 -0.69 0.00 0.00 174.62 173.39 1pu3 s PHE 37 N 3.52 3.53 -0.23 4.92 0.40 0.14 -4.74 117.98 125.52 1pu3 s PHE 37 Ca 0.36 1.16 -0.02 0.00 -0.60 0.00 0.00 56.93 57.84 1pu3 s PHE 37 Cb -0.11 -2.47 0.01 0.00 0.51 0.00 0.00 43.02 40.96 1pu3 s PHE 37 CO 0.22 0.29 -0.07 0.42 0.70 0.00 0.00 175.22 176.78 1pu3 s ILE 38 N -1.67 2.97 -0.89 0.64 1.01 0.16 0.05 121.20 123.47 1pu3 s ILE 38 Ca 0.45 -0.84 -0.25 0.00 0.00 0.00 0.00 60.65 60.02 1pu3 s ILE 38 Cb -0.14 -2.43 0.03 0.00 0.01 0.00 0.00 42.46 39.94 1pu3 s ILE 38 CO 0.20 0.31 1.43 -0.47 0.00 0.00 0.00 174.94 176.40 1pu3 s TYR 39 N 1.37 2.36 -0.19 3.97 5.04 0.14 -1.66 117.35 128.38 1pu3 s TYR 39 Ca 0.03 -0.39 -0.35 0.00 -2.44 0.00 0.00 57.07 53.92 1pu3 s TYR 39 Cb -0.15 -4.61 0.14 0.00 0.35 0.00 0.00 41.96 37.68 1pu3 s TYR 39 CO -0.05 -2.00 1.23 0.45 -1.34 0.00 0.00 175.55 173.84 1pu3 s SER 40 N 4.81 -0.12 0.64 4.32 0.15 -1.09 -4.22 113.70 118.19 1pu3 s SER 40 Ca 0.44 -0.01 -0.15 0.00 0.70 0.00 0.00 55.95 56.94 1pu3 s SER 40 Cb -0.04 0.13 -0.01 0.00 -1.71 0.00 0.00 66.02 64.39 1pu3 s SER 40 CO 0.01 -0.22 1.09 -0.13 1.20 0.00 0.00 173.24 175.20 1pu3 s ARG 41 N -2.38 2.96 0.46 5.44 1.81 -1.26 -4.45 118.95 121.53 1pu3 s ARG 41 Ca 0.10 1.30 0.20 0.00 -1.72 0.00 0.00 55.73 55.60 1pu3 s ARG 41 Cb -0.01 -1.98 1.12 0.00 -0.45 0.00 0.00 34.95 33.64 1pu3 s ARG 41 CO -0.04 -1.11 1.99 -1.00 -0.68 0.00 0.00 175.30 174.45 1pu3 h PRO 42 N 0.09 0.00 0.22 3.54 0.13 -1.96 -3.17 132.00 130.85 1pu3 h PRO 42 Ca -0.46 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.65 1pu3 h PRO 42 Cb 1.24 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.37 1pu3 h PRO 42 CO 0.55 0.20 -0.11 0.93 -0.23 0.00 0.00 178.00 179.34 1pu3 h GLU 43 N 0.00 -0.29 0.00 0.86 4.39 -1.98 0.24 114.58 117.80 1pu3 h GLU 43 Ca -0.00 0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.72 1pu3 h GLU 43 Cb 0.41 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 29.13 1pu3 h GLU 43 CO 0.03 0.08 0.00 -1.00 -1.16 0.00 0.00 179.01 176.95 1pu3 h PRO 44 N -0.75 0.00 0.10 2.33 0.13 -1.97 0.24 132.00 132.07 1pu3 h PRO 44 Ca -0.03 0.00 -0.33 0.00 -0.87 0.00 0.00 66.00 64.77 1pu3 h PRO 44 Cb 0.50 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.61 1pu3 h PRO 44 CO 0.05 0.00 -1.82 0.28 -0.23 0.00 0.00 178.00 176.29 1pu3 h VAL 45 N 0.00 0.81 -0.04 1.56 2.07 -1.48 -3.32 116.25 115.84 1pu3 h VAL 45 Ca 0.00 -2.53 -0.11 0.00 0.82 0.00 0.00 66.70 64.88 1pu3 h VAL 45 Cb 0.14 2.55 -0.01 0.00 -1.52 0.00 0.00 31.29 32.45 1pu3 h VAL 45 CO 0.00 0.78 -0.47 0.50 0.02 0.00 0.00 177.57 178.40 1pu3 h LYS 46 N 0.06 0.09 0.00 1.57 3.64 0.32 -2.57 116.57 119.67 1pu3 h LYS 46 Ca -0.35 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 58.98 1pu3 h LYS 46 Cb 2.03 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 33.85 1pu3 h LYS 46 CO 0.11 0.54 -0.02 0.00 -2.27 0.00 0.00 179.45 177.80 1pu3 h ALA 47 N 1.45 1.10 -0.08 5.00 0.00 -0.68 0.45 119.26 126.50 1pu3 h ALA 47 Ca 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.84 1pu3 h ALA 47 Cb 0.86 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.63 1pu3 h ALA 47 CO 0.07 0.03 -0.16 0.82 0.00 0.00 0.00 179.25 180.01 1pu3 h ILE 48 N 0.00 1.16 -0.59 0.00 2.04 -1.55 -2.24 117.51 116.32 1pu3 h ILE 48 Ca -0.00 -0.73 0.00 0.00 1.00 0.00 0.00 64.86 65.13 1pu3 h ILE 48 Cb 0.20 1.28 0.00 0.00 -0.74 0.00 0.00 36.82 37.55 1pu3 h ILE 48 CO 0.00 0.22 0.00 0.00 0.00 0.00 0.00 178.15 178.37 1pu3 s LYS 50 N -1.72 4.02 0.00 0.00 2.20 -0.85 -1.47 119.74 121.93 1pu3 s LYS 50 Ca 0.47 2.51 0.00 0.00 -0.36 0.00 0.00 55.97 58.59 1pu3 s LYS 50 Cb 0.30 -4.18 0.00 0.00 -1.51 0.00 0.00 37.83 32.44 1pu3 s LYS 50 CO 0.23 -1.09 0.00 0.41 -0.36 0.00 0.00 175.35 174.55 1pu3 n GLY 51 N 4.67 0.66 3.26 5.54 0.00 -1.26 -5.02 105.19 113.04 1pu3 n GLY 51 Ca 0.21 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.79 1pu3 n GLY 51 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1pu3 s ILE 52 N -2.41 4.91 -0.14 -0.61 -1.09 -0.54 -4.88 121.20 116.44 1pu3 s ILE 52 Ca 0.00 -2.25 -0.22 0.00 -2.23 0.00 0.00 60.65 55.95 1pu3 s ILE 52 Cb 0.00 -4.11 -0.25 0.00 -1.58 0.00 0.00 42.46 36.52 1pu3 s ILE 52 CO 0.00 -0.92 0.55 0.40 -1.23 0.00 0.00 174.94 173.74 1pu3 h ILE 53 N 5.34 1.25 -3.52 2.92 5.03 -1.86 0.46 117.51 127.13 1pu3 h ILE 53 Ca -0.05 -2.34 -0.53 0.00 -0.12 0.00 0.00 64.86 61.82 1pu3 h ILE 53 Cb 1.04 2.81 -0.03 0.00 -3.03 0.00 0.00 36.82 37.61 1pu3 h ILE 53 CO 0.82 0.57 0.23 0.00 -0.68 0.00 0.00 178.15 179.09 1pu3 s ALA 54 N -2.37 3.36 -0.33 1.87 0.00 -1.26 0.43 121.76 123.45 1pu3 s ALA 54 Ca -0.21 0.41 -0.37 0.00 0.00 0.00 0.00 51.96 51.78 1pu3 s ALA 54 Cb 0.02 -3.07 -0.13 0.00 0.00 0.00 0.00 23.12 19.94 1pu3 s ALA 54 CO 0.70 0.12 2.08 -1.13 0.00 0.00 0.00 175.76 177.54 1pu3 n SER 55 N 2.32 2.13 -3.78 0.00 3.41 -1.23 -4.66 113.62 111.81 1pu3 n SER 55 Ca -0.02 0.60 -0.15 0.00 -0.26 0.00 0.00 58.87 59.04 1pu3 n SER 55 Cb 0.49 -1.21 -0.16 0.00 -0.26 0.00 0.00 64.21 63.07 1pu3 n SER 55 CO 0.00 0.00 0.00 -0.75 -0.16 0.00 0.00 175.04 174.13 1pu3 s LYS 56 N 5.55 -0.02 -0.28 4.33 2.20 0.29 -4.94 119.74 126.86 1pu3 s LYS 56 Ca 1.07 0.19 -0.27 0.00 -0.36 0.00 0.00 55.97 56.61 1pu3 s LYS 56 Cb -0.95 -0.22 0.01 0.00 -1.51 0.00 0.00 37.83 35.16 1pu3 s LYS 56 CO 0.54 -0.15 0.95 0.54 -0.36 0.00 0.00 175.35 176.87 1pu3 s ASN 57 N 0.99 6.88 -0.06 1.43 4.22 -1.26 0.08 114.94 127.22 1pu3 s ASN 57 Ca -0.08 1.02 0.05 0.00 -2.14 0.00 0.00 52.86 51.70 1pu3 s ASN 57 Cb -0.12 -2.49 -0.01 0.00 1.28 0.00 0.00 41.25 39.92 1pu3 s ASN 57 CO -0.03 -0.70 -0.22 0.68 -2.04 0.00 0.00 177.10 174.79 1pu3 s VAL 58 N 3.23 1.82 -0.06 3.54 -7.23 -0.45 -4.96 120.40 116.29 1pu3 s VAL 58 Ca 0.40 -0.92 -0.15 0.00 -1.81 0.00 0.00 61.98 59.49 1pu3 s VAL 58 Cb -0.14 -1.55 -0.05 0.00 0.56 0.00 0.00 36.38 35.20 1pu3 s VAL 58 CO 0.11 0.51 0.40 -0.22 -0.31 0.00 0.00 175.10 175.59 1pu3 s LEU 59 N -0.00 4.38 0.55 1.32 1.98 -1.26 -1.16 118.68 124.49 1pu3 s LEU 59 Ca -0.06 0.83 -0.19 0.00 -2.89 0.00 0.00 54.13 51.83 1pu3 s LEU 59 Cb -0.14 -2.57 -0.05 0.00 0.66 0.00 0.00 46.19 44.09 1pu3 s LEU 59 CO 0.04 0.20 1.09 0.42 -1.89 0.00 0.00 176.35 176.21 1pu3 s THR 60 N -0.36 3.44 -0.14 3.68 -4.23 -0.41 -4.94 115.64 112.68 1pu3 s THR 60 Ca 0.23 0.83 0.21 0.00 -1.18 0.00 0.00 61.69 61.78 1pu3 s THR 60 Cb -0.16 -3.32 0.22 0.00 1.34 0.00 0.00 72.50 70.58 1pu3 s THR 60 CO 0.11 -0.26 1.64 0.71 -0.54 0.00 0.00 174.62 176.28 1pu3 h THR 61 N 1.03 0.46 -3.38 3.99 1.35 -1.97 -3.43 112.91 110.97 1pu3 h THR 61 Ca -0.49 -1.43 -0.37 0.00 -0.55 0.00 0.00 66.41 63.56 1pu3 h THR 61 Cb 1.24 2.05 -0.16 0.00 -1.73 0.00 0.00 68.15 69.56 1pu3 h THR 61 CO 0.57 0.24 -0.73 -0.94 -0.25 0.00 0.00 175.52 174.41 1pu3 s SER 62 N -6.25 1.96 -0.11 5.36 1.04 -1.26 -5.05 113.70 109.39 1pu3 s SER 62 Ca 0.04 -0.94 -0.23 0.00 0.48 0.00 0.00 55.95 55.30 1pu3 s SER 62 Cb 0.08 -0.05 -0.03 0.00 0.10 0.00 0.00 66.02 66.12 1pu3 s SER 62 CO 0.68 -0.25 0.68 -1.61 0.98 0.00 0.00 173.24 173.72 1pu3 s GLU 63 N -3.35 4.37 0.35 4.02 8.01 -1.26 -4.07 118.70 126.76 1pu3 s GLU 63 Ca 0.15 0.80 0.07 0.00 0.01 0.00 0.00 54.97 56.00 1pu3 s GLU 63 Cb -0.01 -3.48 -0.01 0.00 -4.31 0.00 0.00 34.13 26.32 1pu3 s GLU 63 CO 0.02 -0.02 0.43 -0.06 0.01 0.00 0.00 175.26 175.64 1pu3 s PHE 64 N 1.12 3.02 -0.71 1.61 0.40 -0.36 -4.69 117.98 118.37 1pu3 s PHE 64 Ca 0.35 -0.27 -0.25 0.00 -0.60 0.00 0.00 56.93 56.16 1pu3 s PHE 64 Cb -0.17 -1.99 0.05 0.00 0.51 0.00 0.00 43.02 41.42 1pu3 s PHE 64 CO 0.15 -0.00 1.16 0.71 0.70 0.00 0.00 175.22 177.94 1pu3 s TYR 65 N -2.23 2.45 0.08 0.36 2.02 -1.26 -2.29 117.35 116.47 1pu3 s TYR 65 Ca 0.45 -0.27 0.01 0.00 -0.37 0.00 0.00 57.07 56.89 1pu3 s TYR 65 Cb -0.08 -4.50 -0.04 0.00 -0.40 0.00 0.00 41.96 36.94 1pu3 s TYR 65 CO 0.30 -1.90 0.21 -0.51 -1.57 0.00 0.00 175.55 172.07 1pu3 s LEU 66 N 5.04 4.29 -0.23 -1.29 1.43 0.10 0.26 118.68 128.28 1pu3 s LEU 66 Ca 0.30 0.22 -0.00 0.00 -1.03 0.00 0.00 54.13 53.62 1pu3 s LEU 66 Cb -0.11 -2.90 0.07 0.00 0.03 0.00 0.00 46.19 43.28 1pu3 s LEU 66 CO 0.13 0.15 -0.01 -0.44 0.23 0.00 0.00 176.35 176.41 1pu3 s SER 67 N -2.61 3.60 -0.37 2.29 0.01 0.11 -0.80 113.70 115.94 1pu3 s SER 67 Ca 0.34 -1.14 -0.20 0.00 1.31 0.00 0.00 55.95 56.26 1pu3 s SER 67 Cb -0.13 -0.98 0.01 0.00 0.21 0.00 0.00 66.02 65.13 1pu3 s SER 67 CO 0.27 -0.28 0.60 -1.81 0.41 0.00 0.00 173.24 172.43 1pu3 s ASP 68 N 1.55 6.37 -0.31 2.44 1.01 0.14 0.29 116.67 128.14 1pu3 s ASP 68 Ca -0.02 -0.03 -0.10 0.00 0.71 0.00 0.00 52.55 53.11 1pu3 s ASP 68 Cb -0.18 -2.31 -0.01 0.00 1.01 0.00 0.00 42.92 41.43 1pu3 s ASP 68 CO -0.09 -0.60 0.16 0.00 0.21 0.00 0.00 175.17 174.86 1pu3 s ASN 70 N 1.63 3.70 0.08 0.00 0.01 -0.93 -1.58 114.94 117.85 1pu3 s ASN 70 Ca 0.05 -0.91 -0.30 0.00 -0.71 0.00 0.00 52.86 50.98 1pu3 s ASN 70 Cb -0.17 -0.38 -0.05 0.00 0.41 0.00 0.00 41.25 41.06 1pu3 s ASN 70 CO 0.07 0.06 1.00 0.54 -1.51 0.00 0.00 177.10 177.26 1pu3 s VAL 71 N -2.22 4.51 0.00 1.60 0.11 -0.24 -0.84 120.40 123.32 1pu3 s VAL 71 Ca 0.27 1.96 0.00 0.00 -2.93 0.00 0.00 61.98 61.29 1pu3 s VAL 71 Cb -0.06 -4.26 0.00 0.00 -1.53 0.00 0.00 36.38 30.53 1pu3 s VAL 71 CO 0.14 0.24 0.00 0.35 -3.33 0.00 0.00 175.10 172.51 1pu3 n THR 72 N 3.20 0.00 1.24 5.04 -2.24 -0.16 -4.91 114.28 116.44 1pu3 n THR 72 Ca 0.04 0.00 0.14 0.00 -2.27 0.00 0.00 64.05 61.96 1pu3 n THR 72 Cb 0.49 0.00 0.51 0.00 -2.10 0.00 0.00 70.33 69.23 1pu3 n THR 72 CO 0.00 0.00 0.00 -0.24 -0.57 0.00 0.00 175.07 174.26 1pu3 n SER 73 N 0.00 0.49 -4.38 3.42 2.88 -1.26 -4.74 113.62 110.03 1pu3 n SER 73 Ca 0.00 -0.39 -0.33 0.00 -1.33 0.00 0.00 58.87 56.82 1pu3 n SER 73 Cb 0.00 -0.04 -0.14 0.00 -0.75 0.00 0.00 64.21 63.27 1pu3 n SER 73 CO 0.00 0.00 0.00 -0.60 -1.23 0.00 0.00 175.04 173.21 1pu3 s ARG 74 N -2.66 3.10 0.19 -1.46 3.52 -1.26 -5.09 118.95 115.29 1pu3 s ARG 74 Ca 0.22 -0.72 -0.32 0.00 -0.13 0.00 0.00 55.73 54.79 1pu3 s ARG 74 Cb 0.19 -2.52 -0.12 0.00 -1.56 0.00 0.00 34.95 30.95 1pu3 s ARG 74 CO 0.53 0.32 1.75 -1.25 -0.81 0.00 0.00 175.30 175.84 1pu3 s PRO 75 N 0.06 4.12 -1.31 5.12 0.04 -1.26 -1.75 135.00 140.02 1pu3 s PRO 75 Ca -0.06 2.61 0.00 0.00 0.04 0.00 0.00 61.00 63.60 1pu3 s PRO 75 Cb -0.15 -3.16 0.00 0.00 0.04 0.00 0.00 34.50 31.23 1pu3 s PRO 75 CO 0.05 -0.77 0.00 0.00 0.04 0.00 0.00 177.00 176.31 1pu3 s LYS 77 N -3.00 3.83 -0.02 0.00 2.47 -0.71 -4.93 119.74 117.38 1pu3 s LYS 77 Ca 0.00 -0.42 0.01 0.00 -1.56 0.00 0.00 55.97 54.00 1pu3 s LYS 77 Cb 0.00 -3.12 -0.03 0.00 -1.46 0.00 0.00 37.83 33.22 1pu3 s LYS 77 CO 0.00 0.21 -0.01 0.71 0.16 0.00 0.00 175.35 176.41 1pu3 s TYR 78 N 0.51 3.05 -0.12 4.03 2.02 -1.26 -0.99 117.35 124.60 1pu3 s TYR 78 Ca 0.01 0.08 -0.01 0.00 -0.37 0.00 0.00 57.07 56.78 1pu3 s TYR 78 Cb -0.13 -1.69 -0.02 0.00 -0.40 0.00 0.00 41.96 39.72 1pu3 s TYR 78 CO 0.02 0.44 -0.09 0.21 -1.57 0.00 0.00 175.55 174.55 1pu3 s LYS 79 N -1.36 3.26 -0.00 -0.62 2.47 -0.02 -4.83 119.74 118.64 1pu3 s LYS 79 Ca 0.17 -0.62 -0.25 0.00 -1.56 0.00 0.00 55.97 53.72 1pu3 s LYS 79 Cb -0.11 -2.68 -0.04 0.00 -1.46 0.00 0.00 37.83 33.54 1pu3 s LYS 79 CO 0.08 0.34 0.78 -1.17 0.16 0.00 0.00 175.35 175.54 1pu3 s LEU 80 N 0.03 4.39 -0.29 5.43 0.20 -1.26 -2.19 118.68 124.99 1pu3 s LEU 80 Ca -0.03 1.39 0.00 0.00 0.69 0.00 0.00 54.13 56.18 1pu3 s LEU 80 Cb -0.14 -3.23 0.09 0.00 -0.43 0.00 0.00 46.19 42.48 1pu3 s LEU 80 CO 0.04 -0.08 0.06 -0.75 -0.29 0.00 0.00 176.35 175.33 1pu3 s LYS 81 N 0.43 0.98 -0.34 1.98 2.20 -0.00 -4.96 119.74 120.03 1pu3 s LYS 81 Ca 0.40 -1.15 -0.18 0.00 -0.36 0.00 0.00 55.97 54.68 1pu3 s LYS 81 Cb -0.20 -2.31 -0.01 0.00 -1.51 0.00 0.00 37.83 33.81 1pu3 s LYS 81 CO 0.22 -0.89 0.53 0.15 -0.36 0.00 0.00 175.35 175.00 1pu3 s LYS 82 N 1.48 3.70 0.27 4.03 1.02 -1.26 0.25 119.74 129.22 1pu3 s LYS 82 Ca 0.07 -0.06 0.02 0.00 0.02 0.00 0.00 55.97 56.01 1pu3 s LYS 82 Cb -0.18 -3.78 -0.03 0.00 -0.52 0.00 0.00 37.83 33.32 1pu3 s LYS 82 CO -0.18 -0.61 0.24 -1.12 -0.92 0.00 0.00 175.35 172.76 1pu3 s SER 83 N 1.73 0.85 -0.16 2.83 0.01 0.02 -5.01 113.70 113.98 1pu3 s SER 83 Ca 0.20 -1.53 -0.02 0.00 1.31 0.00 0.00 55.95 55.90 1pu3 s SER 83 Cb -0.15 0.49 0.05 0.00 0.21 0.00 0.00 66.02 66.61 1pu3 s SER 83 CO 0.13 -0.98 0.02 -0.89 0.41 0.00 0.00 173.24 171.92 1pu3 s THR 84 N -3.76 0.56 0.12 1.44 2.01 -1.26 0.00 115.64 114.75 1pu3 s THR 84 Ca 0.38 -0.39 -0.15 0.00 0.31 0.00 0.00 61.69 61.85 1pu3 s THR 84 Cb 0.04 -0.93 0.03 0.00 0.01 0.00 0.00 72.50 71.65 1pu3 s THR 84 CO 0.19 -0.04 0.37 0.21 -0.69 0.00 0.00 174.62 174.66 1pu3 s ASN 85 N 1.86 -0.18 0.91 3.53 3.84 -0.97 -4.84 114.94 119.09 1pu3 s ASN 85 Ca 0.01 -0.38 -0.12 0.00 0.21 0.00 0.00 52.86 52.58 1pu3 s ASN 85 Cb -0.16 0.46 0.14 0.00 -0.55 0.00 0.00 41.25 41.14 1pu3 s ASN 85 CO -0.07 -0.84 1.11 -0.54 -2.79 0.00 0.00 177.10 173.97 1pu3 s LYS 86 N -3.82 1.13 -0.03 0.43 1.02 -1.26 -1.22 119.74 116.00 1pu3 s LYS 86 Ca 0.04 0.49 -0.25 0.00 0.02 0.00 0.00 55.97 56.27 1pu3 s LYS 86 Cb 0.02 -1.82 0.05 0.00 -0.52 0.00 0.00 37.83 35.56 1pu3 s LYS 86 CO -0.11 -2.25 0.54 -0.59 -0.92 0.00 0.00 175.35 172.02 1pu3 s PHE 87 N -3.12 -0.48 -0.26 3.18 -0.71 -1.26 0.85 117.98 116.17 1pu3 s PHE 87 Ca 0.64 0.78 -0.12 0.00 -1.04 0.00 0.00 56.93 57.18 1pu3 s PHE 87 Cb -0.16 0.30 -0.05 0.00 -1.21 0.00 0.00 43.02 41.90 1pu3 s PHE 87 CO 0.55 -0.54 0.23 0.00 -1.34 0.00 0.00 175.22 174.11 1pu3 s VAL 89 N 1.63 3.93 -0.55 0.00 -7.23 -0.31 -1.23 120.40 116.64 1pu3 s VAL 89 Ca 0.09 -0.66 -0.26 0.00 -1.81 0.00 0.00 61.98 59.34 1pu3 s VAL 89 Cb -0.15 -2.72 0.03 0.00 0.56 0.00 0.00 36.38 34.10 1pu3 s VAL 89 CO 0.09 0.40 1.05 -0.89 -0.31 0.00 0.00 175.10 175.44 1pu3 s THR 90 N -1.03 4.24 -0.11 5.32 2.01 0.13 -1.34 115.64 124.86 1pu3 s THR 90 Ca 0.18 0.64 -0.23 0.00 0.31 0.00 0.00 61.69 62.59 1pu3 s THR 90 Cb -0.11 -4.61 -0.03 0.00 0.01 0.00 0.00 72.50 67.76 1pu3 s THR 90 CO 0.08 -1.17 0.69 0.00 -0.69 0.00 0.00 174.62 173.53 1pu3 s GLU 92 N 1.18 0.32 -1.53 0.00 2.12 -0.30 -0.55 118.70 119.95 1pu3 s GLU 92 Ca 0.35 0.51 -0.02 0.00 0.36 0.00 0.00 54.97 56.17 1pu3 s GLU 92 Cb -0.17 0.07 0.01 0.00 0.26 0.00 0.00 34.13 34.29 1pu3 s GLU 92 CO 0.15 -0.09 0.16 0.09 -0.54 0.00 0.00 175.26 175.03 1pu3 n ASN 93 N 3.47 -5.33 -1.50 -1.70 3.02 0.17 -1.56 115.26 111.83 1pu3 n ASN 93 Ca -0.18 -0.05 -0.13 0.00 -0.03 0.00 0.00 54.58 54.19 1pu3 n ASN 93 Cb 0.56 -4.42 -0.01 0.00 -0.61 0.00 0.00 39.78 35.30 1pu3 n ASN 93 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1pu3 n GLN 94 N -3.23 -1.06 -3.79 3.52 6.02 0.16 -4.88 117.38 114.12 1pu3 n GLN 94 Ca -0.18 0.65 -0.13 0.00 -0.01 0.00 0.00 57.00 57.33 1pu3 n GLN 94 Cb 0.65 -4.88 -0.13 0.00 1.02 0.00 0.00 30.24 26.90 1pu3 n GLN 94 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1pu3 s ALA 95 N -2.66 -0.47 -0.44 -1.58 0.00 -0.60 -4.46 121.76 111.55 1pu3 s ALA 95 Ca 0.00 0.64 -0.27 0.00 0.00 0.00 0.00 51.96 52.33 1pu3 s ALA 95 Cb 0.00 -0.39 -0.05 0.00 0.00 0.00 0.00 23.12 22.68 1pu3 s ALA 95 CO 0.00 -0.12 2.20 -2.14 0.00 0.00 0.00 175.76 175.70 1pu3 s PRO 96 N 0.42 2.53 -0.02 0.00 0.02 -1.26 -1.15 135.00 135.55 1pu3 s PRO 96 Ca -0.03 1.37 0.16 0.00 0.02 0.00 0.00 61.00 62.53 1pu3 s PRO 96 Cb -0.04 -4.46 -0.25 0.00 0.02 0.00 0.00 34.50 29.77 1pu3 s PRO 96 CO -0.02 -2.79 0.38 1.33 -0.33 0.00 0.00 177.00 175.57 1pu3 n VAL 97 N 7.73 0.00 -4.05 3.83 0.24 -0.60 -4.09 118.33 121.40 1pu3 n VAL 97 Ca 0.31 -0.35 -0.08 0.00 -2.04 0.00 0.00 64.34 62.17 1pu3 n VAL 97 Cb 0.52 0.21 -0.10 0.00 -1.47 0.00 0.00 33.84 32.99 1pu3 n VAL 97 CO 0.00 0.00 0.00 -1.00 -2.14 0.00 0.00 176.83 173.69 1pu3 s HIS 98 N -3.07 0.46 -0.12 6.34 3.76 -1.16 -4.13 115.29 117.37 1pu3 s HIS 98 Ca -0.05 -0.82 -0.00 0.00 -0.15 0.00 0.00 55.06 54.04 1pu3 s HIS 98 Cb 0.11 -0.33 -0.02 0.00 1.11 0.00 0.00 32.58 33.45 1pu3 s HIS 98 CO 0.67 -0.27 -0.11 0.12 -0.85 0.00 0.00 174.74 174.30 1pu3 s PHE 99 N -2.82 2.84 -0.01 1.40 5.36 -1.26 0.21 117.98 123.69 1pu3 s PHE 99 Ca -0.02 -0.48 -0.01 0.00 -0.96 0.00 0.00 56.93 55.45 1pu3 s PHE 99 Cb -0.00 -1.83 -0.00 0.00 -0.34 0.00 0.00 43.02 40.84 1pu3 s PHE 99 CO -0.06 -0.10 -0.02 0.28 -1.46 0.00 0.00 175.22 173.86 1pu3 n VAL 100 N 3.30 0.12 -3.66 3.12 0.31 -0.37 -4.89 118.33 116.27 1pu3 n VAL 100 Ca -0.18 0.47 0.04 0.00 -0.01 0.00 0.00 64.34 64.67 1pu3 n VAL 100 Cb 0.53 -1.57 0.00 0.00 -0.91 0.00 0.00 33.84 31.88 1pu3 n VAL 100 CO 0.00 0.00 0.00 -0.83 -1.32 0.00 0.00 176.83 174.68 1pu3 s GLY 101 N -2.95 -0.44 0.18 2.92 0.00 -1.17 -4.99 107.32 100.87 1pu3 s GLY 101 Ca -0.02 0.79 0.02 0.00 0.00 0.00 0.00 44.72 45.51 1pu3 s GLY 101 CO 0.03 1.77 0.33 -1.34 0.00 0.00 0.00 173.10 173.88 1pu3 s VAL 102 N -2.00 5.28 0.00 1.40 -7.23 -1.26 0.44 120.40 117.03 1pu3 s VAL 102 Ca 0.19 -0.68 0.00 0.00 -1.81 0.00 0.00 61.98 59.68 1pu3 s VAL 102 Cb 0.06 -3.77 0.00 0.00 0.56 0.00 0.00 36.38 33.23 1pu3 s VAL 102 CO -0.06 -0.17 0.00 0.61 -0.31 0.00 0.00 175.10 175.17 1pu3 n GLY 103 N -0.78 2.02 3.47 2.32 0.00 0.25 -4.89 105.19 107.57 1pu3 n GLY 103 Ca -0.07 -0.49 -0.15 0.00 0.00 0.00 0.00 46.02 45.31 1pu3 n GLY 103 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1pu3 s SER 104 N 0.00 1.02 0.00 1.61 1.04 -1.26 -4.65 113.70 111.46 1pu3 s SER 104 Ca 0.00 -1.53 0.00 0.00 0.48 0.00 0.00 55.95 54.90 1pu3 s SER 104 Cb 0.00 0.65 0.00 0.00 0.10 0.00 0.00 66.02 66.77 1pu3 s SER 104 CO 0.00 -1.28 0.42 0.00 0.98 0.00 0.00 173.24 173.37