#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 4.55 0.00 3.17 -0.21 -1.26 -5.05 119.66 120.85 1pu3 s GLN 2 Ca 0.00 1.30 0.00 0.00 0.02 0.00 0.00 55.36 56.68 1pu3 s GLN 2 Cb 0.00 -2.75 0.00 0.00 1.00 0.00 0.00 33.01 31.26 1pu3 s GLN 2 CO 0.00 0.26 0.00 -0.40 -2.12 0.00 0.00 175.29 173.03 1pu3 n ASP 3 N 0.47 0.12 -0.30 5.90 5.75 -1.26 -4.76 116.55 122.46 1pu3 n ASP 3 Ca 0.02 -0.84 0.10 0.00 -0.01 0.00 0.00 54.79 54.06 1pu3 n ASP 3 Cb 0.50 0.00 0.27 0.00 -1.03 0.00 0.00 41.12 40.86 1pu3 n ASP 3 CO 0.00 0.00 0.00 -0.25 -0.11 0.00 0.00 177.20 176.84 1pu3 h TRP 4 N 0.84 0.75 -0.33 2.11 2.91 -1.83 0.34 115.95 120.74 1pu3 h TRP 4 Ca 0.00 0.04 0.03 0.00 1.13 0.00 0.00 58.89 60.08 1pu3 h TRP 4 Cb 0.00 -0.19 -0.03 0.00 -0.51 0.00 0.00 29.16 28.43 1pu3 h TRP 4 CO 0.00 0.09 0.15 -0.07 -1.03 0.00 0.00 178.44 177.58 1pu3 h LEU 5 N 0.54 0.21 0.03 0.65 -0.00 -1.97 0.19 115.31 114.96 1pu3 h LEU 5 Ca 0.52 0.02 -0.24 0.00 -0.00 0.00 0.00 57.88 58.18 1pu3 h LEU 5 Cb 0.86 -0.02 -0.01 0.00 -0.00 0.00 0.00 40.66 41.49 1pu3 h LEU 5 CO -0.44 0.16 -1.10 0.74 -0.00 0.00 0.00 178.44 177.81 1pu3 h THR 6 N 0.32 1.60 -0.72 0.22 2.02 -1.77 -3.18 112.91 111.40 1pu3 h THR 6 Ca 0.14 -3.19 0.09 0.00 0.77 0.00 0.00 66.41 64.22 1pu3 h THR 6 Cb 0.07 2.86 -0.07 0.00 -1.74 0.00 0.00 68.15 69.27 1pu3 h THR 6 CO -0.11 0.92 0.37 0.15 0.37 0.00 0.00 175.52 177.22 1pu3 h PHE 7 N 0.04 0.66 0.36 3.16 3.04 0.15 -1.68 116.94 122.67 1pu3 h PHE 7 Ca -0.07 0.03 -0.00 0.00 3.98 0.00 0.00 57.97 61.91 1pu3 h PHE 7 Cb 1.84 -0.19 -0.03 0.00 2.56 0.00 0.00 35.95 40.13 1pu3 h PHE 7 CO 0.03 0.25 -0.44 1.96 -2.02 0.00 0.00 178.31 178.10 1pu3 h GLN 8 N 0.63 -0.81 -0.92 1.11 4.20 -0.65 0.11 115.11 118.78 1pu3 h GLN 8 Ca 0.35 0.06 0.21 0.00 0.06 0.00 0.00 58.65 59.32 1pu3 h GLN 8 Cb 0.34 0.18 -0.12 0.00 0.30 0.00 0.00 27.48 28.19 1pu3 h GLN 8 CO -0.25 -0.54 0.47 0.87 -0.67 0.00 0.00 178.83 178.71 1pu3 h LYS 9 N -0.84 0.50 0.00 1.46 1.79 -1.39 0.46 116.57 118.54 1pu3 h LYS 9 Ca -0.03 -0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.41 1pu3 h LYS 9 Cb 0.76 -0.11 0.00 0.00 -1.58 0.00 0.00 32.23 31.30 1pu3 h LYS 9 CO -0.11 0.33 -0.95 1.63 -1.08 0.00 0.00 179.45 179.27 1pu3 n LYS 10 N -4.95 0.29 0.00 3.15 5.02 -0.69 -4.48 118.16 116.50 1pu3 n LYS 10 Ca 0.23 0.02 0.00 0.00 -2.02 0.00 0.00 58.31 56.53 1pu3 n LYS 10 Cb 0.64 -1.61 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 -2.00 0.00 -3.70 2.13 8.25 0.34 -4.75 115.22 115.49 1pu3 n HIS 11 Ca 0.02 0.00 -0.38 0.00 -0.26 0.00 0.00 57.72 57.10 1pu3 n HIS 11 Cb 0.44 0.00 -0.12 0.00 1.12 0.00 0.00 29.99 31.43 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 -0.29 4.35 0.12 1.59 -1.09 0.15 0.39 121.20 126.42 1pu3 s ILE 12 Ca 0.00 -0.53 0.07 0.00 -2.23 0.00 0.00 60.65 57.96 1pu3 s ILE 12 Cb 0.00 -3.22 -0.04 0.00 -1.58 0.00 0.00 42.46 37.62 1pu3 s ILE 12 CO 0.00 0.07 -0.17 0.28 -1.23 0.00 0.00 174.94 173.89 1pu3 s THR 13 N 1.57 1.55 -0.77 2.92 -1.32 -0.86 -4.78 115.64 113.95 1pu3 s THR 13 Ca 0.04 -1.65 0.13 0.00 -1.21 0.00 0.00 61.69 58.99 1pu3 s THR 13 Cb -0.17 -1.56 0.38 0.00 -1.51 0.00 0.00 72.50 69.64 1pu3 s THR 13 CO 0.05 -0.25 1.31 0.59 -2.21 0.00 0.00 174.62 174.11 1pu3 n ASN 14 N 0.75 3.24 -4.23 8.08 5.03 -1.26 -3.00 115.26 123.87 1pu3 n ASN 14 Ca -0.17 -2.26 -0.16 0.00 0.87 0.00 0.00 54.58 52.87 1pu3 n ASN 14 Cb 0.55 -0.32 -0.11 0.00 -1.02 0.00 0.00 39.78 38.89 1pu3 n ASN 14 CO 0.00 0.00 0.00 0.28 -1.83 0.00 0.00 177.26 175.71 1pu3 s THR 15 N -1.46 1.19 -0.13 3.41 -1.32 -1.26 -5.00 115.64 111.08 1pu3 s THR 15 Ca 0.29 -1.83 -0.28 0.00 -1.21 0.00 0.00 61.69 58.66 1pu3 s THR 15 Cb 0.18 -1.61 -0.25 0.00 -1.51 0.00 0.00 72.50 69.31 1pu3 s THR 15 CO 0.15 -0.57 0.82 0.03 -2.21 0.00 0.00 174.62 172.84 1pu3 h ARG 16 N 3.25 -0.00 -4.17 7.08 2.47 -1.98 -3.39 114.38 117.64 1pu3 h ARG 16 Ca -0.38 0.00 -0.77 0.00 -1.26 0.00 0.00 59.98 57.58 1pu3 h ARG 16 Cb 1.19 0.00 -0.22 0.00 -1.65 0.00 0.00 29.97 29.29 1pu3 h ARG 16 CO 0.56 0.93 1.03 -0.40 0.56 0.00 0.00 179.97 182.64 1pu3 n ASP 17 N -4.64 5.38 -4.72 7.04 5.75 -1.26 -4.77 116.55 119.32 1pu3 n ASP 17 Ca -0.10 -3.02 -0.42 0.00 -0.01 0.00 0.00 54.79 51.24 1pu3 n ASP 17 Cb 0.45 -1.48 -0.03 0.00 -1.03 0.00 0.00 41.12 39.03 1pu3 n ASP 17 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 1pu3 s VAL 18 N 0.25 2.90 -1.14 2.12 0.11 -1.26 -4.90 120.40 118.48 1pu3 s VAL 18 Ca 0.38 0.67 -0.22 0.00 -2.93 0.00 0.00 61.98 59.88 1pu3 s VAL 18 Cb -0.05 -3.43 -0.02 0.00 -1.53 0.00 0.00 36.38 31.36 1pu3 s VAL 18 CO -0.03 0.06 1.82 -0.62 -3.33 0.00 0.00 175.10 173.01 1pu3 s ASP 19 N 0.97 5.73 0.17 3.54 -1.08 -1.26 -4.78 116.67 119.95 1pu3 s ASP 19 Ca 0.66 -1.67 -0.17 0.00 -0.52 0.00 0.00 52.55 50.85 1pu3 s ASP 19 Cb -0.41 -2.58 0.10 0.00 -1.46 0.00 0.00 42.92 38.57 1pu3 s ASP 19 CO 0.33 -2.30 1.68 0.00 0.52 0.00 0.00 175.17 175.40 1pu3 h ASP 21 N 0.03 0.92 0.00 0.00 3.32 -1.87 0.26 116.42 119.08 1pu3 h ASP 21 Ca 0.19 0.03 -0.06 0.00 0.02 0.00 0.00 57.03 57.21 1pu3 h ASP 21 Cb 0.29 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 39.67 1pu3 h ASP 21 CO -0.38 0.54 -0.41 -1.13 -1.72 0.00 0.00 179.24 176.14 1pu3 h ASN 22 N 1.03 0.00 -0.73 6.45 -1.24 -1.87 -3.28 115.58 115.93 1pu3 h ASN 22 Ca 0.44 -0.41 -0.02 0.00 0.71 0.00 0.00 56.30 57.02 1pu3 h ASN 22 Cb 0.30 0.00 -0.04 0.00 0.73 0.00 0.00 38.32 39.32 1pu3 h ASN 22 CO -0.21 0.94 0.38 0.40 -1.29 0.00 0.00 177.43 177.65 1pu3 h ILE 23 N -1.00 1.23 0.00 2.57 2.04 -0.64 -0.93 117.51 120.78 1pu3 h ILE 23 Ca -0.08 -0.60 0.00 0.00 1.00 0.00 0.00 64.86 65.18 1pu3 h ILE 23 Cb 0.71 0.25 0.00 0.00 -0.74 0.00 0.00 36.82 37.03 1pu3 h ILE 23 CO -0.05 0.26 0.00 0.18 0.00 0.00 0.00 178.15 178.54 1pu3 n LEU 24 N -4.34 0.00 0.00 1.44 4.77 0.91 -2.84 117.00 116.95 1pu3 n LEU 24 Ca 0.07 0.50 0.14 0.00 -0.03 0.00 0.00 56.01 56.70 1pu3 n LEU 24 Cb 0.12 -0.50 0.71 0.00 -2.33 0.00 0.00 43.42 41.41 1pu3 n LEU 24 CO 0.38 -0.02 1.00 -0.24 -1.33 0.00 0.00 177.39 177.18 1pu3 n SER 25 N -1.50 0.00 -4.73 -1.43 2.88 -0.35 -0.90 113.62 107.59 1pu3 n SER 25 Ca 0.07 0.09 -0.29 0.00 -1.33 0.00 0.00 58.87 57.41 1pu3 n SER 25 Cb 0.32 -0.36 0.14 0.00 -0.75 0.00 0.00 64.21 63.56 1pu3 n SER 25 CO 0.00 0.00 0.00 0.42 -1.23 0.00 0.00 175.04 174.23 1pu3 s THR 26 N -2.73 1.99 -1.12 2.46 -4.23 -1.13 -4.77 115.64 106.10 1pu3 s THR 26 Ca 0.23 0.00 0.25 0.00 -1.18 0.00 0.00 61.69 60.99 1pu3 s THR 26 Cb 0.20 -2.75 0.28 0.00 1.34 0.00 0.00 72.50 71.56 1pu3 s THR 26 CO 0.48 0.00 1.83 -3.20 -0.54 0.00 0.00 174.62 173.19 1pu3 n ASN 27 N -3.80 0.00 0.02 3.99 2.85 -1.26 -0.06 115.26 117.01 1pu3 n ASN 27 Ca 0.07 0.33 -0.12 0.00 -0.11 0.00 0.00 54.58 54.75 1pu3 n ASN 27 Cb 0.59 -0.44 0.01 0.00 1.24 0.00 0.00 39.78 41.18 1pu3 n ASN 27 CO 0.00 0.00 0.00 0.25 -2.11 0.00 0.00 177.26 175.40 1pu3 h LEU 28 N 0.00 0.64 0.00 1.20 5.85 -1.91 -3.35 115.31 117.74 1pu3 h LEU 28 Ca 0.00 -0.40 -0.24 0.00 0.84 0.00 0.00 57.88 58.07 1pu3 h LEU 28 Cb 0.38 -0.19 -0.05 0.00 0.37 0.00 0.00 40.66 41.18 1pu3 h LEU 28 CO 0.00 1.15 -1.93 0.49 -0.34 0.00 0.00 178.44 177.82 1pu3 n PHE 29 N -3.89 0.00 -2.51 1.25 3.72 -1.15 -5.02 117.46 109.87 1pu3 n PHE 29 Ca -0.05 0.00 -0.17 0.00 -0.05 0.00 0.00 57.45 57.18 1pu3 n PHE 29 Cb 0.70 -0.64 0.01 0.00 -0.94 0.00 0.00 39.48 38.60 1pu3 n PHE 29 CO 0.00 0.00 0.00 1.58 -0.05 0.00 0.00 176.76 178.29 1pu3 n HIS 30 N -2.74 -1.06 -3.42 1.38 -0.00 0.92 -3.13 115.22 107.16 1pu3 n HIS 30 Ca -0.26 0.15 -0.19 0.00 0.46 0.00 0.00 57.72 57.88 1pu3 n HIS 30 Cb 0.87 -3.51 0.04 0.00 -0.12 0.00 0.00 29.99 27.26 1pu3 n HIS 30 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 1pu3 s LYS 32 N -4.75 0.92 0.09 0.00 -2.85 -1.18 -4.74 119.74 107.23 1pu3 s LYS 32 Ca 0.33 0.08 -0.25 0.00 -1.00 0.00 0.00 55.97 55.13 1pu3 s LYS 32 Cb -0.08 -1.83 -0.15 0.00 -2.06 0.00 0.00 37.83 33.71 1pu3 s LYS 32 CO 0.80 -2.30 1.71 0.22 0.10 0.00 0.00 175.35 175.88 1pu3 h ASP 33 N -1.57 -0.19 -5.06 0.03 3.58 -1.94 -3.44 116.42 107.83 1pu3 h ASP 33 Ca -0.48 0.01 -0.02 0.00 0.42 0.00 0.00 57.03 56.96 1pu3 h ASP 33 Cb 1.31 0.06 -0.11 0.00 1.72 0.00 0.00 39.33 42.31 1pu3 h ASP 33 CO 0.55 -0.12 0.06 -1.59 -2.88 0.00 0.00 179.24 175.26 1pu3 s LYS 34 N -6.16 1.31 -0.18 0.28 0.00 -1.26 -1.24 119.74 112.48 1pu3 s LYS 34 Ca -0.14 -0.74 -0.10 0.00 0.00 0.00 0.00 55.97 54.99 1pu3 s LYS 34 Cb 0.06 0.53 0.06 0.00 0.00 0.00 0.00 37.83 38.48 1pu3 s LYS 34 CO 0.65 -0.55 0.43 1.21 0.00 0.00 0.00 175.35 177.09 1pu3 s ASN 35 N -2.83 -0.54 -0.28 0.03 2.47 0.11 -4.99 114.94 108.91 1pu3 s ASN 35 Ca 0.06 0.93 -0.11 0.00 0.42 0.00 0.00 52.86 54.16 1pu3 s ASN 35 Cb -0.01 0.82 -0.05 0.00 -1.45 0.00 0.00 41.25 40.56 1pu3 s ASN 35 CO -0.07 -0.19 0.19 -0.89 -3.72 0.00 0.00 177.10 172.42 1pu3 s THR 36 N 1.33 5.29 0.11 -5.21 2.01 -1.26 -0.25 115.64 117.65 1pu3 s THR 36 Ca -0.09 0.16 -0.07 0.00 0.31 0.00 0.00 61.69 62.00 1pu3 s THR 36 Cb -0.08 -3.52 -0.06 0.00 0.01 0.00 0.00 72.50 68.86 1pu3 s THR 36 CO -0.12 0.25 0.38 -0.36 -0.69 0.00 0.00 174.62 174.08 1pu3 s PHE 37 N 1.76 3.52 -0.30 4.92 0.40 0.27 -4.74 117.98 123.80 1pu3 s PHE 37 Ca 0.07 0.65 -0.08 0.00 -0.60 0.00 0.00 56.93 56.97 1pu3 s PHE 37 Cb -0.16 -2.07 0.00 0.00 0.51 0.00 0.00 43.02 41.30 1pu3 s PHE 37 CO 0.11 0.47 0.12 0.42 0.70 0.00 0.00 175.22 177.04 1pu3 s ILE 38 N -1.54 4.31 -0.89 0.64 1.01 0.16 -0.47 121.20 124.41 1pu3 s ILE 38 Ca 0.37 -0.55 -0.25 0.00 0.00 0.00 0.00 60.65 60.23 1pu3 s ILE 38 Cb -0.13 -3.21 0.03 0.00 0.01 0.00 0.00 42.46 39.17 1pu3 s ILE 38 CO 0.21 0.07 1.45 -0.47 0.00 0.00 0.00 174.94 176.21 1pu3 s TYR 39 N 1.56 2.34 -0.02 3.97 5.04 0.18 -2.03 117.35 128.39 1pu3 s TYR 39 Ca 0.04 -0.37 -0.17 0.00 -2.44 0.00 0.00 57.07 54.13 1pu3 s TYR 39 Cb -0.17 -4.59 0.06 0.00 0.35 0.00 0.00 41.96 37.60 1pu3 s TYR 39 CO 0.04 -1.99 0.76 0.45 -1.34 0.00 0.00 175.55 173.47 1pu3 n SER 40 N 9.66 -0.67 -4.93 4.32 2.88 -1.16 -4.28 113.62 119.43 1pu3 n SER 40 Ca 0.22 -1.11 -0.27 0.00 -1.33 0.00 0.00 58.87 56.38 1pu3 n SER 40 Cb 0.50 1.04 -0.03 0.00 -0.75 0.00 0.00 64.21 64.96 1pu3 n SER 40 CO 0.00 0.00 0.00 -0.13 -1.23 0.00 0.00 175.04 173.68 1pu3 s ARG 41 N -2.01 3.42 0.47 -1.46 1.81 -1.26 -4.48 118.95 115.44 1pu3 s ARG 41 Ca 0.18 -0.58 0.13 0.00 -1.72 0.00 0.00 55.73 53.74 1pu3 s ARG 41 Cb -0.00 -2.97 1.10 0.00 -0.45 0.00 0.00 34.95 32.63 1pu3 s ARG 41 CO -0.01 0.54 2.08 -1.00 -0.68 0.00 0.00 175.30 176.23 1pu3 h PRO 42 N 2.33 0.25 0.37 3.54 0.13 -1.97 -3.01 132.00 133.63 1pu3 h PRO 42 Ca -0.48 -0.02 -0.02 0.00 -0.87 0.00 0.00 66.00 64.62 1pu3 h PRO 42 Cb 1.19 -0.06 0.00 0.00 0.13 0.00 0.00 31.00 32.26 1pu3 h PRO 42 CO 0.70 0.17 -0.18 0.93 -0.23 0.00 0.00 178.00 179.39 1pu3 h GLU 43 N 0.26 -0.47 0.00 0.86 4.39 -1.98 0.30 114.58 117.94 1pu3 h GLU 43 Ca 0.11 0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.85 1pu3 h GLU 43 Cb 0.13 0.11 0.00 0.00 -0.10 0.00 0.00 28.75 28.89 1pu3 h GLU 43 CO -0.02 -0.15 0.00 -1.00 -1.16 0.00 0.00 179.01 176.67 1pu3 h PRO 44 N -0.88 0.00 0.10 2.33 0.13 -1.98 0.51 132.00 132.20 1pu3 h PRO 44 Ca -0.05 0.00 -0.33 0.00 -0.87 0.00 0.00 66.00 64.75 1pu3 h PRO 44 Cb 0.54 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.65 1pu3 h PRO 44 CO 0.08 0.00 -1.81 0.28 -0.23 0.00 0.00 178.00 176.33 1pu3 h VAL 45 N 0.00 0.82 0.00 1.56 2.07 -1.37 -3.29 116.25 116.03 1pu3 h VAL 45 Ca 0.00 -2.54 -0.09 0.00 0.82 0.00 0.00 66.70 64.89 1pu3 h VAL 45 Cb 0.12 2.56 -0.01 0.00 -1.52 0.00 0.00 31.29 32.44 1pu3 h VAL 45 CO 0.00 0.78 -0.41 0.50 0.02 0.00 0.00 177.57 178.46 1pu3 h LYS 46 N 0.06 0.00 0.00 1.57 3.64 0.17 -2.45 116.57 119.56 1pu3 h LYS 46 Ca -0.34 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.04 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 0.41 0.00 0.00 -2.27 0.00 0.00 179.45 177.70 1pu3 h ALA 47 N 1.59 1.00 0.00 5.00 0.00 -1.01 -1.41 119.26 124.43 1pu3 h ALA 47 Ca -0.00 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 54.87 1pu3 h ALA 47 Cb 0.82 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.60 1pu3 h ALA 47 CO 0.05 0.00 -0.19 0.82 0.00 0.00 0.00 179.25 179.93 1pu3 h ILE 48 N 0.00 1.02 -0.59 0.00 2.04 -1.51 -2.07 117.51 116.41 1pu3 h ILE 48 Ca 0.00 -0.69 0.00 0.00 1.00 0.00 0.00 64.86 65.17 1pu3 h ILE 48 Cb 0.34 1.38 0.00 0.00 -0.74 0.00 0.00 36.82 37.81 1pu3 h ILE 48 CO 0.00 0.19 0.00 0.00 0.00 0.00 0.00 178.15 178.34 1pu3 s LYS 50 N -1.72 3.28 0.00 0.00 2.20 -0.78 -1.36 119.74 121.36 1pu3 s LYS 50 Ca 0.47 1.92 0.00 0.00 -0.36 0.00 0.00 55.97 58.00 1pu3 s LYS 50 Cb 0.29 -4.31 0.00 0.00 -1.51 0.00 0.00 37.83 32.31 1pu3 s LYS 50 CO 0.23 -1.94 0.00 0.41 -0.36 0.00 0.00 175.35 173.70 1pu3 n GLY 51 N 5.55 0.45 3.27 5.54 0.00 -1.26 -5.04 105.19 113.70 1pu3 n GLY 51 Ca 0.27 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.00 5.01 -0.16 -0.61 -1.09 -0.46 -4.89 121.20 116.98 1pu3 s ILE 52 Ca 0.00 -2.24 -0.21 0.00 -2.23 0.00 0.00 60.65 55.97 1pu3 s ILE 52 Cb 0.00 -4.17 -0.19 0.00 -1.58 0.00 0.00 42.46 36.53 1pu3 s ILE 52 CO 0.00 -0.93 0.38 0.40 -1.23 0.00 0.00 174.94 173.56 1pu3 h ILE 53 N 5.30 1.10 -3.54 2.92 5.03 -1.87 0.43 117.51 126.88 1pu3 h ILE 53 Ca -0.05 -2.03 -0.52 0.00 -0.12 0.00 0.00 64.86 62.15 1pu3 h ILE 53 Cb 1.04 2.28 0.03 0.00 -3.03 0.00 0.00 36.82 37.15 1pu3 h ILE 53 CO 0.82 0.37 0.61 0.00 -0.68 0.00 0.00 178.15 179.28 1pu3 s ALA 54 N -2.36 3.49 -0.48 1.87 0.00 -1.26 0.19 121.76 123.21 1pu3 s ALA 54 Ca -0.21 1.09 -0.33 0.00 0.00 0.00 0.00 51.96 52.51 1pu3 s ALA 54 Cb 0.01 -3.45 -0.12 0.00 0.00 0.00 0.00 23.12 19.56 1pu3 s ALA 54 CO 0.54 -0.48 2.31 0.45 0.00 0.00 0.00 175.76 178.58 1pu3 n SER 55 N 2.10 1.86 -3.68 0.00 2.88 -1.25 -4.63 113.62 110.89 1pu3 n SER 55 Ca 0.04 0.20 -0.12 0.00 -1.33 0.00 0.00 58.87 57.66 1pu3 n SER 55 Cb 0.43 -1.27 -0.12 0.00 -0.75 0.00 0.00 64.21 62.50 1pu3 n SER 55 CO 0.00 0.00 0.00 -0.75 -1.23 0.00 0.00 175.04 173.06 1pu3 s LYS 56 N 7.05 0.21 -0.02 -1.46 2.20 0.69 -4.96 119.74 123.45 1pu3 s LYS 56 Ca 1.12 0.74 -0.30 0.00 -0.36 0.00 0.00 55.97 57.17 1pu3 s LYS 56 Cb -0.80 -0.00 -0.03 0.00 -1.51 0.00 0.00 37.83 35.49 1pu3 s LYS 56 CO 0.45 -0.24 1.02 0.54 -0.36 0.00 0.00 175.35 176.76 1pu3 s ASN 57 N 2.07 7.30 -0.04 1.43 4.22 -1.26 -0.14 114.94 128.51 1pu3 s ASN 57 Ca -0.03 1.68 0.05 0.00 -2.14 0.00 0.00 52.86 52.42 1pu3 s ASN 57 Cb -0.11 -2.57 -0.01 0.00 1.28 0.00 0.00 41.25 39.84 1pu3 s ASN 57 CO -0.10 -0.34 -0.19 0.68 -2.04 0.00 0.00 177.10 175.11 1pu3 s VAL 58 N 1.29 1.58 -0.03 3.54 -7.23 0.73 -4.92 120.40 115.36 1pu3 s VAL 58 Ca 0.52 -0.82 -0.14 0.00 -1.81 0.00 0.00 61.98 59.73 1pu3 s VAL 58 Cb -0.21 -1.34 -0.05 0.00 0.56 0.00 0.00 36.38 35.33 1pu3 s VAL 58 CO 0.26 0.45 0.38 -0.22 -0.31 0.00 0.00 175.10 175.66 1pu3 s LEU 59 N -0.14 4.44 0.68 1.32 1.98 -1.26 -1.12 118.68 124.59 1pu3 s LEU 59 Ca -0.01 0.89 -0.14 0.00 -2.89 0.00 0.00 54.13 51.99 1pu3 s LEU 59 Cb -0.11 -2.54 0.01 0.00 0.66 0.00 0.00 46.19 44.22 1pu3 s LEU 59 CO 0.02 0.30 1.09 0.42 -1.89 0.00 0.00 176.35 176.29 1pu3 s THR 60 N -0.89 3.40 -0.39 3.68 -4.23 -1.00 -4.95 115.64 111.26 1pu3 s THR 60 Ca 0.23 0.58 0.23 0.00 -1.18 0.00 0.00 61.69 61.55 1pu3 s THR 60 Cb -0.16 -3.11 0.24 0.00 1.34 0.00 0.00 72.50 70.81 1pu3 s THR 60 CO 0.12 -0.47 1.45 0.71 -0.54 0.00 0.00 174.62 175.89 1pu3 h THR 61 N -0.28 0.00 -4.39 3.99 1.35 -1.97 -3.46 112.91 108.15 1pu3 h THR 61 Ca -0.46 -0.99 -0.18 0.00 -0.55 0.00 0.00 66.41 64.23 1pu3 h THR 61 Cb 1.24 1.85 -0.15 0.00 -1.73 0.00 0.00 68.15 69.36 1pu3 h THR 61 CO 0.54 0.00 -0.63 -0.44 -0.25 0.00 0.00 175.52 174.74 1pu3 s SER 62 N -5.96 0.29 0.21 5.36 0.01 -1.26 -5.12 113.70 107.23 1pu3 s SER 62 Ca 0.05 -1.19 -0.29 0.00 1.31 0.00 0.00 55.95 55.84 1pu3 s SER 62 Cb 0.06 0.31 -0.08 0.00 0.21 0.00 0.00 66.02 66.51 1pu3 s SER 62 CO 0.70 -0.74 0.90 -1.61 0.41 0.00 0.00 173.24 172.90 1pu3 s GLU 63 N -4.04 4.77 0.36 12.44 8.01 -1.26 -4.26 118.70 134.71 1pu3 s GLU 63 Ca 0.24 1.40 0.08 0.00 0.01 0.00 0.00 54.97 56.69 1pu3 s GLU 63 Cb 0.07 -3.29 -0.04 0.00 -4.31 0.00 0.00 34.13 26.56 1pu3 s GLU 63 CO 0.02 0.50 0.18 -0.06 0.01 0.00 0.00 175.26 175.90 1pu3 s PHE 64 N -1.04 2.70 -0.61 1.61 0.40 0.87 -4.74 117.98 117.17 1pu3 s PHE 64 Ca 0.40 -0.42 -0.24 0.00 -0.60 0.00 0.00 56.93 56.07 1pu3 s PHE 64 Cb -0.25 -1.75 0.05 0.00 0.51 0.00 0.00 43.02 41.58 1pu3 s PHE 64 CO 0.30 0.26 0.97 0.71 0.70 0.00 0.00 175.22 178.17 1pu3 s TYR 65 N -2.46 2.71 0.12 0.36 2.02 -1.26 -0.95 117.35 117.90 1pu3 s TYR 65 Ca 0.39 -0.25 0.04 0.00 -0.37 0.00 0.00 57.07 56.88 1pu3 s TYR 65 Cb -0.02 -4.20 -0.04 0.00 -0.40 0.00 0.00 41.96 37.31 1pu3 s TYR 65 CO 0.23 -1.52 0.13 -0.51 -1.57 0.00 0.00 175.55 172.31 1pu3 s LEU 66 N 4.11 3.89 -0.22 -1.29 1.43 0.17 0.51 118.68 127.28 1pu3 s LEU 66 Ca 0.27 -0.03 -0.00 0.00 -1.03 0.00 0.00 54.13 53.33 1pu3 s LEU 66 Cb -0.14 -2.52 0.06 0.00 0.03 0.00 0.00 46.19 43.62 1pu3 s LEU 66 CO 0.15 0.11 -0.02 -0.44 0.23 0.00 0.00 176.35 176.38 1pu3 s SER 67 N -2.81 3.50 -0.51 2.29 0.01 0.38 -0.49 113.70 116.07 1pu3 s SER 67 Ca 0.31 -1.04 -0.22 0.00 1.31 0.00 0.00 55.95 56.31 1pu3 s SER 67 Cb -0.11 -0.98 0.04 0.00 0.21 0.00 0.00 66.02 65.18 1pu3 s SER 67 CO 0.24 -0.26 0.78 -1.81 0.41 0.00 0.00 173.24 172.60 1pu3 s ASP 68 N 1.55 6.30 -0.26 2.44 1.01 0.15 -0.57 116.67 127.30 1pu3 s ASP 68 Ca -0.04 -0.52 -0.20 0.00 0.71 0.00 0.00 52.55 52.50 1pu3 s ASP 68 Cb -0.18 -2.37 -0.02 0.00 1.01 0.00 0.00 42.92 41.36 1pu3 s ASP 68 CO -0.07 -1.03 0.59 0.00 0.21 0.00 0.00 175.17 174.88 1pu3 s ASN 70 N 1.51 0.60 0.52 0.00 2.20 -1.18 0.09 114.94 118.68 1pu3 s ASN 70 Ca 0.24 -0.09 -0.21 0.00 -0.94 0.00 0.00 52.86 51.87 1pu3 s ASN 70 Cb -0.15 -0.07 -0.06 0.00 -2.00 0.00 0.00 41.25 38.97 1pu3 s ASN 70 CO 0.09 0.06 1.15 0.54 -2.94 0.00 0.00 177.10 176.00 1pu3 s VAL 71 N -0.12 3.10 0.00 3.54 0.11 -0.38 -1.90 120.40 124.76 1pu3 s VAL 71 Ca 0.02 0.73 0.00 0.00 -2.93 0.00 0.00 61.98 59.80 1pu3 s VAL 71 Cb -0.02 -3.32 0.00 0.00 -1.53 0.00 0.00 36.38 31.51 1pu3 s VAL 71 CO -0.00 -0.10 0.00 0.35 -3.33 0.00 0.00 175.10 172.01 1pu3 n THR 72 N -1.05 0.00 -0.09 5.04 -2.24 -0.86 -4.90 114.28 110.18 1pu3 n THR 72 Ca 0.10 0.00 -0.10 0.00 -2.27 0.00 0.00 64.05 61.78 1pu3 n THR 72 Cb 0.50 0.00 -0.11 0.00 -2.10 0.00 0.00 70.33 68.62 1pu3 n THR 72 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 1pu3 n SER 73 N 0.00 1.83 -4.89 3.42 3.41 -1.26 -4.96 113.62 111.17 1pu3 n SER 73 Ca 0.00 -0.05 -0.33 0.00 -0.26 0.00 0.00 58.87 58.23 1pu3 n SER 73 Cb 0.00 0.32 -0.05 0.00 -0.26 0.00 0.00 64.21 64.22 1pu3 n SER 73 CO 0.00 0.00 0.00 -0.13 -0.16 0.00 0.00 175.04 174.75 1pu3 s ARG 74 N -2.38 3.63 0.02 4.33 0.52 -1.26 -5.06 118.95 118.76 1pu3 s ARG 74 Ca -0.16 -0.04 -0.30 0.00 -0.52 0.00 0.00 55.73 54.70 1pu3 s ARG 74 Cb 0.06 -2.95 -0.05 0.00 0.52 0.00 0.00 34.95 32.52 1pu3 s ARG 74 CO 0.54 0.54 1.25 -1.25 0.02 0.00 0.00 175.30 176.40 1pu3 s PRO 75 N -2.24 4.38 -1.21 3.54 0.04 -1.26 -2.36 135.00 135.88 1pu3 s PRO 75 Ca 0.35 1.80 0.00 0.00 0.04 0.00 0.00 61.00 63.20 1pu3 s PRO 75 Cb -0.13 -3.43 0.00 0.00 0.04 0.00 0.00 34.50 30.98 1pu3 s PRO 75 CO 0.21 -0.38 0.00 0.00 0.04 0.00 0.00 177.00 176.87 1pu3 s LYS 77 N -2.93 3.41 0.31 0.00 2.47 -1.00 -4.81 119.74 117.19 1pu3 s LYS 77 Ca 0.00 -0.61 0.10 0.00 -1.56 0.00 0.00 55.97 53.90 1pu3 s LYS 77 Cb 0.00 -3.04 -0.06 0.00 -1.46 0.00 0.00 37.83 33.28 1pu3 s LYS 77 CO 0.00 -0.19 -0.10 0.71 0.16 0.00 0.00 175.35 175.93 1pu3 s TYR 78 N 1.48 2.43 0.23 4.03 1.51 -1.26 -2.03 117.35 123.73 1pu3 s TYR 78 Ca 0.06 -0.40 0.09 0.00 -1.01 0.00 0.00 57.07 55.81 1pu3 s TYR 78 Cb -0.14 -1.26 -0.04 0.00 -0.11 0.00 0.00 41.96 40.41 1pu3 s TYR 78 CO -0.03 0.61 -0.06 0.15 -1.11 0.00 0.00 175.55 175.11 1pu3 s LYS 79 N -3.61 2.14 -0.18 -0.62 -0.14 -0.80 -4.84 119.74 111.69 1pu3 s LYS 79 Ca 0.32 -1.37 -0.08 0.00 -1.36 0.00 0.00 55.97 53.48 1pu3 s LYS 79 Cb -0.02 -2.13 -0.04 0.00 -1.68 0.00 0.00 37.83 33.96 1pu3 s LYS 79 CO 0.17 0.40 0.09 -0.51 -0.76 0.00 0.00 175.35 174.74 1pu3 s LEU 80 N -3.25 4.01 -0.29 3.17 1.43 -1.26 -3.07 118.68 119.41 1pu3 s LEU 80 Ca 0.28 0.18 0.00 0.00 -1.03 0.00 0.00 54.13 53.57 1pu3 s LEU 80 Cb -0.07 -2.01 0.09 0.00 0.03 0.00 0.00 46.19 44.22 1pu3 s LEU 80 CO 0.17 0.22 0.05 -0.75 0.23 0.00 0.00 176.35 176.27 1pu3 s LYS 81 N 0.13 1.05 -0.28 1.70 2.20 -0.84 -4.97 119.74 118.73 1pu3 s LYS 81 Ca 0.07 -1.19 -0.24 0.00 -0.36 0.00 0.00 55.97 54.24 1pu3 s LYS 81 Cb -0.12 -2.39 -0.00 0.00 -1.51 0.00 0.00 37.83 33.82 1pu3 s LYS 81 CO -0.00 -0.88 0.83 0.15 -0.36 0.00 0.00 175.35 175.09 1pu3 s LYS 82 N 1.43 4.06 -0.01 4.03 1.02 -1.26 0.34 119.74 129.34 1pu3 s LYS 82 Ca 0.06 0.77 0.01 0.00 0.02 0.00 0.00 55.97 56.83 1pu3 s LYS 82 Cb -0.18 -3.70 0.01 0.00 -0.52 0.00 0.00 37.83 33.45 1pu3 s LYS 82 CO -0.17 -0.64 -0.01 -1.12 -0.92 0.00 0.00 175.35 172.50 1pu3 s SER 83 N 1.51 0.32 -0.38 2.83 0.01 0.36 -5.00 113.70 113.35 1pu3 s SER 83 Ca 0.35 -0.03 -0.16 0.00 1.31 0.00 0.00 55.95 57.41 1pu3 s SER 83 Cb -0.14 -0.11 0.00 0.00 0.21 0.00 0.00 66.02 65.98 1pu3 s SER 83 CO 0.11 -0.03 0.39 -0.89 0.41 0.00 0.00 173.24 173.22 1pu3 s THR 84 N 0.45 5.14 0.10 1.44 2.01 -1.26 0.46 115.64 123.98 1pu3 s THR 84 Ca -0.04 -0.17 -0.21 0.00 0.31 0.00 0.00 61.69 61.57 1pu3 s THR 84 Cb -0.07 -3.92 0.05 0.00 0.01 0.00 0.00 72.50 68.57 1pu3 s THR 84 CO -0.01 -0.25 0.52 0.21 -0.69 0.00 0.00 174.62 174.40 1pu3 s ASN 85 N 1.76 -0.44 1.03 3.53 3.84 -0.12 -4.83 114.94 119.70 1pu3 s ASN 85 Ca 0.11 0.01 -0.15 0.00 0.21 0.00 0.00 52.86 53.03 1pu3 s ASN 85 Cb -0.17 0.53 0.21 0.00 -0.55 0.00 0.00 41.25 41.26 1pu3 s ASN 85 CO 0.12 -0.84 1.17 -0.54 -2.79 0.00 0.00 177.10 174.23 1pu3 s LYS 86 N -3.22 0.19 -0.13 0.43 1.02 -1.26 -0.09 119.74 116.68 1pu3 s LYS 86 Ca -0.01 0.01 -0.28 0.00 0.02 0.00 0.00 55.97 55.71 1pu3 s LYS 86 Cb -0.00 -1.75 0.07 0.00 -0.52 0.00 0.00 37.83 35.62 1pu3 s LYS 86 CO -0.08 -2.79 0.67 -0.59 -0.92 0.00 0.00 175.35 171.65 1pu3 s PHE 87 N -3.32 -0.68 -0.29 3.18 -0.12 -1.26 0.75 117.98 116.23 1pu3 s PHE 87 Ca 0.69 1.38 -0.14 0.00 -0.05 0.00 0.00 56.93 58.80 1pu3 s PHE 87 Cb -0.11 0.34 -0.03 0.00 -0.63 0.00 0.00 43.02 42.59 1pu3 s PHE 87 CO 0.54 -0.51 0.34 0.00 -0.05 0.00 0.00 175.22 175.54 1pu3 s VAL 89 N 2.01 4.52 -0.54 0.00 -7.23 -0.27 -1.30 120.40 117.59 1pu3 s VAL 89 Ca 0.13 -0.43 -0.26 0.00 -1.81 0.00 0.00 61.98 59.61 1pu3 s VAL 89 Cb -0.16 -3.02 0.04 0.00 0.56 0.00 0.00 36.38 33.79 1pu3 s VAL 89 CO 0.11 0.40 1.01 -0.89 -0.31 0.00 0.00 175.10 175.41 1pu3 s THR 90 N -1.11 4.30 -0.09 5.32 2.01 0.13 -0.19 115.64 126.01 1pu3 s THR 90 Ca 0.20 0.57 -0.22 0.00 0.31 0.00 0.00 61.69 62.55 1pu3 s THR 90 Cb -0.12 -4.57 -0.04 0.00 0.01 0.00 0.00 72.50 67.79 1pu3 s THR 90 CO 0.11 -1.11 0.63 0.00 -0.69 0.00 0.00 174.62 173.56 1pu3 s GLU 92 N 0.84 0.04 -1.40 0.00 2.12 0.22 -0.22 118.70 120.30 1pu3 s GLU 92 Ca 0.34 0.50 -0.10 0.00 0.36 0.00 0.00 54.97 56.07 1pu3 s GLU 92 Cb -0.17 -0.26 0.02 0.00 0.26 0.00 0.00 34.13 33.98 1pu3 s GLU 92 CO 0.15 -0.27 1.13 0.09 -0.54 0.00 0.00 175.26 175.81 1pu3 n ASN 93 N 5.04 -6.10 -1.59 -1.70 3.02 0.13 -2.17 115.26 111.89 1pu3 n ASN 93 Ca -0.10 -0.57 -0.14 0.00 -0.03 0.00 0.00 54.58 53.73 1pu3 n ASN 93 Cb 0.50 -4.81 -0.01 0.00 -0.61 0.00 0.00 39.78 34.85 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 -4.91 -1.12 -3.74 3.52 6.02 0.15 -4.89 117.38 112.40 1pu3 n GLN 94 Ca 0.01 0.70 -0.12 0.00 -0.01 0.00 0.00 57.00 57.58 1pu3 n GLN 94 Cb 0.56 -4.98 -0.12 0.00 1.02 0.00 0.00 30.24 26.72 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 -2.70 -0.68 -0.22 -1.58 0.00 -0.92 -4.50 121.76 111.15 1pu3 s ALA 95 Ca 0.00 1.01 -0.28 0.00 0.00 0.00 0.00 51.96 52.69 1pu3 s ALA 95 Cb 0.00 -0.62 -0.05 0.00 0.00 0.00 0.00 23.12 22.45 1pu3 s ALA 95 CO 0.00 -0.19 2.20 -2.14 0.00 0.00 0.00 175.76 175.64 1pu3 s PRO 96 N 0.88 3.14 -0.14 0.00 0.02 -1.26 -0.61 135.00 137.03 1pu3 s PRO 96 Ca -0.06 2.01 0.17 0.00 0.02 0.00 0.00 61.00 63.14 1pu3 s PRO 96 Cb -0.07 -4.37 -0.24 0.00 0.02 0.00 0.00 34.50 29.84 1pu3 s PRO 96 CO -0.06 -2.09 0.14 1.33 -0.33 0.00 0.00 177.00 175.99 1pu3 n VAL 97 N 7.72 0.97 -3.99 3.83 0.24 0.05 -3.61 118.33 123.53 1pu3 n VAL 97 Ca 0.29 -0.69 -0.08 0.00 -2.04 0.00 0.00 64.34 61.82 1pu3 n VAL 97 Cb 0.45 -0.40 -0.09 0.00 -1.47 0.00 0.00 33.84 32.33 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 -2.63 0.35 -0.07 6.34 3.76 -1.18 -4.29 115.29 117.57 1pu3 s HIS 98 Ca -0.08 -0.82 -0.01 0.00 -0.15 0.00 0.00 55.06 53.99 1pu3 s HIS 98 Cb 0.07 -0.25 -0.03 0.00 1.11 0.00 0.00 32.58 33.48 1pu3 s HIS 98 CO 0.75 -0.42 -0.00 0.12 -0.85 0.00 0.00 174.74 174.34 1pu3 s PHE 99 N -3.61 3.14 0.00 1.40 5.36 -1.26 0.22 117.98 123.22 1pu3 s PHE 99 Ca 0.04 0.17 0.00 0.00 -0.96 0.00 0.00 56.93 56.17 1pu3 s PHE 99 Cb 0.05 -1.76 0.00 0.00 -0.34 0.00 0.00 43.02 40.97 1pu3 s PHE 99 CO -0.09 0.46 0.00 0.28 -1.46 0.00 0.00 175.22 174.41 1pu3 n VAL 100 N 2.00 0.00 -3.67 3.12 0.31 -0.42 -4.86 118.33 114.81 1pu3 n VAL 100 Ca -0.18 0.43 0.01 0.00 -0.01 0.00 0.00 64.34 64.59 1pu3 n VAL 100 Cb 0.53 -1.43 -0.00 0.00 -0.91 0.00 0.00 33.84 32.03 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 -2.96 -0.35 0.20 2.92 0.00 -1.21 -4.99 107.32 100.94 1pu3 s GLY 101 Ca 0.00 0.51 0.01 0.00 0.00 0.00 0.00 44.72 45.25 1pu3 s GLY 101 CO 0.00 0.47 0.37 -1.34 0.00 0.00 0.00 173.10 172.60 1pu3 s VAL 102 N -2.56 5.24 0.00 1.40 -7.23 -1.26 0.05 120.40 116.04 1pu3 s VAL 102 Ca 0.15 -0.56 0.00 0.00 -1.81 0.00 0.00 61.98 59.76 1pu3 s VAL 102 Cb 0.03 -3.76 0.00 0.00 0.56 0.00 0.00 36.38 33.21 1pu3 s VAL 102 CO -0.02 -0.20 0.00 0.61 -0.31 0.00 0.00 175.10 175.18 1pu3 n GLY 103 N -0.82 2.08 3.82 2.32 0.00 0.23 -4.83 105.19 107.97 1pu3 n GLY 103 Ca -0.06 -0.33 -0.05 0.00 0.00 0.00 0.00 46.02 45.58 1pu3 n GLY 103 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1pu3 s SER 104 N 0.00 -0.11 0.00 1.61 0.15 -1.26 -4.55 113.70 109.54 1pu3 s SER 104 Ca 0.00 -0.68 0.00 0.00 0.70 0.00 0.00 55.95 55.97 1pu3 s SER 104 Cb 0.00 0.62 0.00 0.00 -1.71 0.00 0.00 66.02 64.93 1pu3 s SER 104 CO 0.00 -1.20 0.51 0.00 1.20 0.00 0.00 173.24 173.75