#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 2.67 0.37 3.17 1.11 -1.26 -4.81 119.66 120.92 1pu3 s GLN 2 Ca 0.00 -2.05 -0.11 0.00 0.01 0.00 0.00 55.36 53.21 1pu3 s GLN 2 Cb 0.00 -3.96 0.04 0.00 -1.01 0.00 0.00 33.01 28.08 1pu3 s GLN 2 CO 0.00 -1.21 0.68 -0.40 0.01 0.00 0.00 175.29 174.38 1pu3 n ASP 3 N 4.44 -1.98 -0.27 5.90 5.75 -1.26 -5.01 116.55 124.13 1pu3 n ASP 3 Ca -0.01 -2.61 -0.06 0.00 -0.01 0.00 0.00 54.79 52.11 1pu3 n ASP 3 Cb 0.41 3.36 0.06 0.00 -1.03 0.00 0.00 41.12 43.92 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 1.96 1.06 -0.47 2.11 2.91 -1.88 0.13 115.95 121.77 1pu3 h TRP 4 Ca -0.31 -0.05 -0.04 0.00 1.13 0.00 0.00 58.89 59.62 1pu3 h TRP 4 Cb 1.18 -0.33 -0.02 0.00 -0.51 0.00 0.00 29.16 29.48 1pu3 h TRP 4 CO 0.00 0.78 0.11 -0.07 -1.03 0.00 0.00 178.44 178.23 1pu3 h LEU 5 N 1.03 0.66 -0.07 0.65 -0.00 -1.97 -1.17 115.31 114.44 1pu3 h LEU 5 Ca 0.25 -0.11 -0.19 0.00 -0.00 0.00 0.00 57.88 57.84 1pu3 h LEU 5 Cb 0.11 -0.17 -0.03 0.00 -0.00 0.00 0.00 40.66 40.58 1pu3 h LEU 5 CO -0.03 0.65 -0.90 0.74 -0.00 0.00 0.00 178.44 178.90 1pu3 h THR 6 N 0.69 1.58 -0.37 0.22 2.02 -1.79 -3.19 112.91 112.07 1pu3 h THR 6 Ca 0.16 -3.15 -0.02 0.00 0.77 0.00 0.00 66.41 64.17 1pu3 h THR 6 Cb 0.26 2.73 -0.02 0.00 -1.74 0.00 0.00 68.15 69.38 1pu3 h THR 6 CO -0.00 0.88 0.17 0.15 0.37 0.00 0.00 175.52 177.09 1pu3 h PHE 7 N 0.00 0.54 0.00 3.16 3.04 0.31 -1.61 116.94 122.39 1pu3 h PHE 7 Ca -0.01 -0.03 0.01 0.00 3.98 0.00 0.00 57.97 61.92 1pu3 h PHE 7 Cb 1.66 -0.17 -0.01 0.00 2.56 0.00 0.00 35.95 39.99 1pu3 h PHE 7 CO 0.00 0.47 -0.06 1.96 -2.02 0.00 0.00 178.31 178.66 1pu3 h GLN 8 N 0.46 -0.10 -0.95 1.11 4.20 -1.33 0.33 115.11 118.83 1pu3 h GLN 8 Ca 0.13 0.01 0.16 0.00 0.06 0.00 0.00 58.65 59.00 1pu3 h GLN 8 Cb 0.14 0.02 -0.08 0.00 0.30 0.00 0.00 27.48 27.85 1pu3 h GLN 8 CO -0.01 -0.06 0.60 0.87 -0.67 0.00 0.00 178.83 179.55 1pu3 h LYS 9 N -0.10 0.73 0.00 1.46 1.57 -1.49 0.60 116.57 119.34 1pu3 h LYS 9 Ca 0.02 -0.04 -0.04 0.00 -1.87 0.00 0.00 60.65 58.72 1pu3 h LYS 9 Cb 0.13 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.27 1pu3 h LYS 9 CO -0.06 0.48 -1.14 1.63 -0.57 0.00 0.00 179.45 179.80 1pu3 n LYS 10 N -4.62 0.61 0.00 3.15 5.02 -0.63 -4.66 118.16 117.04 1pu3 n LYS 10 Ca 0.20 0.13 0.00 0.00 -2.02 0.00 0.00 58.31 56.61 1pu3 n LYS 10 Cb 0.50 -1.81 0.00 0.00 -0.02 0.00 0.00 35.03 33.70 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 -2.70 0.00 -3.55 2.13 8.25 0.11 -4.63 115.22 114.83 1pu3 n HIS 11 Ca -0.02 0.00 -0.40 0.00 -0.26 0.00 0.00 57.72 57.04 1pu3 n HIS 11 Cb 0.61 0.00 -0.11 0.00 1.12 0.00 0.00 29.99 31.61 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 -0.65 5.28 0.14 1.59 1.09 0.21 0.57 121.20 129.43 1pu3 s ILE 12 Ca 0.00 -0.10 0.07 0.00 -1.10 0.00 0.00 60.65 59.52 1pu3 s ILE 12 Cb 0.00 -3.65 -0.04 0.00 -1.06 0.00 0.00 42.46 37.71 1pu3 s ILE 12 CO 0.00 0.07 -0.15 0.28 -0.10 0.00 0.00 174.94 175.04 1pu3 s THR 13 N 1.73 1.50 -0.32 2.92 -1.32 -0.37 -4.70 115.64 115.08 1pu3 s THR 13 Ca 0.06 -1.80 0.16 0.00 -1.21 0.00 0.00 61.69 58.90 1pu3 s THR 13 Cb -0.17 -1.65 0.52 0.00 -1.51 0.00 0.00 72.50 69.69 1pu3 s THR 13 CO 0.11 -0.39 1.43 0.59 -2.21 0.00 0.00 174.62 174.14 1pu3 n ASN 14 N 0.43 3.90 -3.92 8.08 5.03 -1.26 -2.65 115.26 124.86 1pu3 n ASN 14 Ca -0.14 -2.85 -0.10 0.00 0.87 0.00 0.00 54.58 52.35 1pu3 n ASN 14 Cb 0.57 -0.51 -0.12 0.00 -1.02 0.00 0.00 39.78 38.70 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 -2.54 0.06 0.09 3.41 -1.32 -1.26 -5.00 115.64 109.08 1pu3 s THR 15 Ca 0.41 -0.52 0.18 0.00 -1.21 0.00 0.00 61.69 60.55 1pu3 s THR 15 Cb 0.31 -0.19 0.13 0.00 -1.51 0.00 0.00 72.50 71.24 1pu3 s THR 15 CO 0.11 -0.29 1.67 0.03 -2.21 0.00 0.00 174.62 173.93 1pu3 h ARG 16 N 5.19 0.00 -3.34 7.08 2.47 -1.96 -3.37 114.38 120.46 1pu3 h ARG 16 Ca -0.29 0.00 -0.66 0.00 -1.26 0.00 0.00 59.98 57.78 1pu3 h ARG 16 Cb 1.21 0.00 -0.39 0.00 -1.65 0.00 0.00 29.97 29.14 1pu3 h ARG 16 CO 0.44 0.39 -0.48 0.34 0.56 0.00 0.00 179.97 181.23 1pu3 s ASP 17 N -6.41 4.90 0.24 7.04 2.15 -1.26 -4.77 116.67 118.56 1pu3 s ASP 17 Ca 0.01 -3.30 -0.30 0.00 0.43 0.00 0.00 52.55 49.39 1pu3 s ASP 17 Cb 0.10 -1.73 -0.09 0.00 -0.30 0.00 0.00 42.92 40.90 1pu3 s ASP 17 CO 0.69 -0.22 1.03 0.54 -0.17 0.00 0.00 175.17 177.04 1pu3 s VAL 18 N -0.70 3.83 -1.30 1.11 0.11 -1.26 -4.95 120.40 117.24 1pu3 s VAL 18 Ca 0.21 1.78 -0.18 0.00 -2.93 0.00 0.00 61.98 60.86 1pu3 s VAL 18 Cb -0.16 -4.14 0.07 0.00 -1.53 0.00 0.00 36.38 30.62 1pu3 s VAL 18 CO -0.07 0.40 1.74 -0.62 -3.33 0.00 0.00 175.10 173.23 1pu3 s ASP 19 N -0.85 6.82 0.20 3.54 -1.08 -1.26 -4.78 116.67 119.25 1pu3 s ASP 19 Ca 0.44 -2.44 -0.11 0.00 -0.52 0.00 0.00 52.55 49.92 1pu3 s ASP 19 Cb -0.29 -2.58 0.27 0.00 -1.46 0.00 0.00 42.92 38.86 1pu3 s ASP 19 CO 0.36 -1.19 1.71 0.00 0.52 0.00 0.00 175.17 176.56 1pu3 h ASP 21 N 0.25 0.32 0.00 0.00 3.58 -1.85 0.19 116.42 118.90 1pu3 h ASP 21 Ca 0.30 0.00 -0.30 0.00 0.42 0.00 0.00 57.03 57.45 1pu3 h ASP 21 Cb 0.44 -0.07 -0.05 0.00 1.72 0.00 0.00 39.33 41.37 1pu3 h ASP 21 CO -0.39 0.21 -1.71 -3.20 -2.88 0.00 0.00 179.24 171.26 1pu3 n ASN 22 N -4.47 1.90 -0.24 2.28 2.85 -1.04 -4.09 115.26 112.44 1pu3 n ASN 22 Ca 0.06 0.40 -0.05 0.00 -0.11 0.00 0.00 54.58 54.88 1pu3 n ASN 22 Cb 0.25 -0.90 0.10 0.00 1.24 0.00 0.00 39.78 40.47 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 -1.00 1.25 0.00 -1.44 2.04 -0.74 -1.34 117.51 116.29 1pu3 h ILE 23 Ca -0.46 -0.84 0.00 0.00 1.00 0.00 0.00 64.86 64.56 1pu3 h ILE 23 Cb 1.38 0.44 0.00 0.00 -0.74 0.00 0.00 36.82 37.90 1pu3 h ILE 23 CO -0.28 0.33 0.00 0.18 0.00 0.00 0.00 178.15 178.39 1pu3 n LEU 24 N -4.27 0.00 -0.31 1.44 4.32 0.67 -2.53 117.00 116.31 1pu3 n LEU 24 Ca 0.06 0.29 0.14 0.00 -0.02 0.00 0.00 56.01 56.48 1pu3 n LEU 24 Cb 0.21 -0.29 0.57 0.00 -1.62 0.00 0.00 43.42 42.29 1pu3 n LEU 24 CO 0.41 -0.04 0.87 -0.24 -1.22 0.00 0.00 177.39 177.17 1pu3 n SER 25 N -1.29 1.04 -4.90 -1.43 2.88 -0.50 -0.51 113.62 108.91 1pu3 n SER 25 Ca 0.12 -1.18 -0.29 0.00 -1.33 0.00 0.00 58.87 56.20 1pu3 n SER 25 Cb 0.21 0.01 0.09 0.00 -0.75 0.00 0.00 64.21 63.77 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 -2.16 2.11 -0.25 2.46 -4.23 -1.05 -4.74 115.64 107.78 1pu3 s THR 26 Ca 0.36 0.03 0.26 0.00 -1.18 0.00 0.00 61.69 61.16 1pu3 s THR 26 Cb 0.21 -3.04 0.28 0.00 1.34 0.00 0.00 72.50 71.29 1pu3 s THR 26 CO 0.39 -0.05 1.79 -1.13 -0.54 0.00 0.00 174.62 175.08 1pu3 h ASN 27 N -1.03 0.00 1.01 3.99 -1.24 -1.90 0.44 115.58 116.86 1pu3 h ASN 27 Ca -0.46 0.00 -0.02 0.00 0.71 0.00 0.00 56.30 56.53 1pu3 h ASN 27 Cb 1.32 0.00 -0.00 0.00 0.73 0.00 0.00 38.32 40.37 1pu3 h ASN 27 CO 0.66 0.00 -0.09 0.25 -1.29 0.00 0.00 177.43 176.96 1pu3 h LEU 28 N 0.00 0.00 0.00 0.34 5.85 -1.91 -3.34 115.31 116.25 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 0.28 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.31 1pu3 h LEU 28 CO 0.00 0.09 -0.52 0.49 -0.34 0.00 0.00 178.44 178.16 1pu3 n PHE 29 N -3.22 0.00 -4.32 1.25 3.72 -0.88 -5.01 117.46 109.01 1pu3 n PHE 29 Ca 0.00 0.00 -0.37 0.00 -0.05 0.00 0.00 57.45 57.03 1pu3 n PHE 29 Cb 0.36 0.00 -0.05 0.00 -0.94 0.00 0.00 39.48 38.85 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 -1.39 -1.50 -2.96 1.38 1.44 0.15 -3.12 115.22 109.23 1pu3 n HIS 30 Ca 0.00 0.74 -0.03 0.00 -2.01 0.00 0.00 57.72 56.42 1pu3 n HIS 30 Cb 0.26 -2.64 0.00 0.00 0.12 0.00 0.00 29.99 27.73 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 -2.83 0.41 -0.03 0.00 -2.85 -1.18 -4.82 119.74 108.43 1pu3 s LYS 32 Ca 0.10 -0.27 -0.22 0.00 -1.00 0.00 0.00 55.97 54.59 1pu3 s LYS 32 Cb -0.03 -1.81 -0.15 0.00 -2.06 0.00 0.00 37.83 33.78 1pu3 s LYS 32 CO 0.75 -2.59 0.94 -0.44 0.10 0.00 0.00 175.35 174.11 1pu3 h ASP 33 N -1.77 -0.26 -5.04 0.03 3.32 -1.94 -3.45 116.42 107.31 1pu3 h ASP 33 Ca -0.45 -0.27 -0.12 0.00 0.02 0.00 0.00 57.03 56.21 1pu3 h ASP 33 Cb 1.26 0.07 -0.18 0.00 0.22 0.00 0.00 39.33 40.69 1pu3 h ASP 33 CO 0.41 0.24 -0.41 -1.59 -1.72 0.00 0.00 179.24 176.16 1pu3 s LYS 34 N -3.74 0.64 -0.10 3.56 -2.85 -1.26 -0.84 119.74 115.15 1pu3 s LYS 34 Ca -0.13 -0.54 -0.06 0.00 -1.00 0.00 0.00 55.97 54.24 1pu3 s LYS 34 Cb 0.01 0.26 0.04 0.00 -2.06 0.00 0.00 37.83 36.08 1pu3 s LYS 34 CO 0.47 -0.18 0.25 1.21 0.10 0.00 0.00 175.35 177.20 1pu3 s ASN 35 N -1.85 -0.27 -0.38 0.03 2.47 0.70 -4.97 114.94 110.68 1pu3 s ASN 35 Ca -0.08 0.52 -0.15 0.00 0.42 0.00 0.00 52.86 53.57 1pu3 s ASN 35 Cb -0.03 0.44 0.00 0.00 -1.45 0.00 0.00 41.25 40.21 1pu3 s ASN 35 CO -0.02 -0.14 0.34 -0.89 -3.72 0.00 0.00 177.10 172.67 1pu3 s THR 36 N 0.92 5.19 0.20 -5.21 2.01 -1.26 -0.01 115.64 117.49 1pu3 s THR 36 Ca -0.07 -0.26 -0.03 0.00 0.31 0.00 0.00 61.69 61.65 1pu3 s THR 36 Cb -0.08 -3.88 -0.05 0.00 0.01 0.00 0.00 72.50 68.51 1pu3 s THR 36 CO -0.06 -0.21 0.42 -0.36 -0.69 0.00 0.00 174.62 173.73 1pu3 s PHE 37 N 1.91 3.48 -0.22 4.92 0.40 0.68 -4.66 117.98 124.50 1pu3 s PHE 37 Ca 0.09 0.47 -0.02 0.00 -0.60 0.00 0.00 56.93 56.87 1pu3 s PHE 37 Cb -0.17 -1.95 0.01 0.00 0.51 0.00 0.00 43.02 41.42 1pu3 s PHE 37 CO 0.12 0.35 -0.10 0.42 0.70 0.00 0.00 175.22 176.71 1pu3 s ILE 38 N -1.85 2.81 -0.89 0.64 1.01 0.19 -0.40 121.20 122.72 1pu3 s ILE 38 Ca 0.40 -0.79 -0.24 0.00 0.00 0.00 0.00 60.65 60.02 1pu3 s ILE 38 Cb -0.11 -2.30 0.05 0.00 0.01 0.00 0.00 42.46 40.11 1pu3 s ILE 38 CO 0.28 0.39 1.34 -0.47 0.00 0.00 0.00 174.94 176.48 1pu3 s TYR 39 N 1.37 2.47 -0.06 3.97 5.04 0.16 -1.24 117.35 129.07 1pu3 s TYR 39 Ca 0.04 -0.54 -0.31 0.00 -2.44 0.00 0.00 57.07 53.82 1pu3 s TYR 39 Cb -0.15 -4.63 0.11 0.00 0.35 0.00 0.00 41.96 37.65 1pu3 s TYR 39 CO -0.07 -1.96 1.35 0.45 -1.34 0.00 0.00 175.55 173.99 1pu3 s SER 40 N 4.35 -0.01 0.37 4.32 0.15 -1.08 -4.26 113.70 117.54 1pu3 s SER 40 Ca 0.40 -0.08 -0.10 0.00 0.70 0.00 0.00 55.95 56.87 1pu3 s SER 40 Cb -0.04 0.07 -0.06 0.00 -1.71 0.00 0.00 66.02 64.27 1pu3 s SER 40 CO 0.01 -0.14 0.71 -0.13 1.20 0.00 0.00 173.24 174.90 1pu3 s ARG 41 N -2.07 3.76 0.43 5.44 1.81 -1.26 -4.28 118.95 122.78 1pu3 s ARG 41 Ca 0.25 0.38 0.11 0.00 -1.72 0.00 0.00 55.73 54.75 1pu3 s ARG 41 Cb 0.02 -2.46 0.92 0.00 -0.45 0.00 0.00 34.95 32.99 1pu3 s ARG 41 CO -0.03 0.04 1.99 -1.00 -0.68 0.00 0.00 175.30 175.62 1pu3 h PRO 42 N 1.45 0.19 0.04 3.54 0.13 -1.96 -3.03 132.00 132.37 1pu3 h PRO 42 Ca -0.47 -0.03 -0.00 0.00 -0.87 0.00 0.00 66.00 64.62 1pu3 h PRO 42 Cb 1.19 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.28 1pu3 h PRO 42 CO 0.65 0.27 -0.02 0.93 -0.23 0.00 0.00 178.00 179.60 1pu3 h GLU 43 N 0.18 -0.05 0.00 0.86 5.08 -1.98 0.33 114.58 119.01 1pu3 h GLU 43 Ca 0.04 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.40 1pu3 h GLU 43 Cb 0.24 0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.50 1pu3 h GLU 43 CO 0.01 0.49 -0.02 -1.00 -1.00 0.00 0.00 179.01 177.49 1pu3 h PRO 44 N -0.61 0.00 0.02 2.33 0.13 -1.98 0.11 132.00 132.00 1pu3 h PRO 44 Ca -0.00 0.00 -0.28 0.00 -0.87 0.00 0.00 66.00 64.84 1pu3 h PRO 44 Cb 0.56 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 31.65 1pu3 h PRO 44 CO 0.01 0.02 -1.57 0.28 -0.23 0.00 0.00 178.00 176.50 1pu3 h VAL 45 N 0.00 1.03 0.00 1.56 2.07 -1.37 -3.27 116.25 116.26 1pu3 h VAL 45 Ca -0.00 -2.83 -0.12 0.00 0.82 0.00 0.00 66.70 64.58 1pu3 h VAL 45 Cb 0.15 2.54 -0.02 0.00 -1.52 0.00 0.00 31.29 32.45 1pu3 h VAL 45 CO 0.00 0.64 -0.55 0.50 0.02 0.00 0.00 177.57 178.18 1pu3 h LYS 46 N 0.01 0.00 0.00 1.57 3.64 0.31 -2.81 116.57 119.29 1pu3 h LYS 46 Ca -0.24 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.13 1pu3 h LYS 46 Cb 1.97 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 33.79 1pu3 h LYS 46 CO 0.10 0.55 -0.07 0.00 -2.27 0.00 0.00 179.45 177.76 1pu3 h ALA 47 N 1.45 1.14 0.00 5.00 0.00 -0.86 -0.94 119.26 125.04 1pu3 h ALA 47 Ca -0.01 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.82 1pu3 h ALA 47 Cb 0.98 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.76 1pu3 h ALA 47 CO 0.07 0.08 -0.13 0.82 0.00 0.00 0.00 179.25 180.09 1pu3 h ILE 48 N 0.00 1.07 -0.53 0.00 2.04 -1.56 -2.15 117.51 116.38 1pu3 h ILE 48 Ca -0.00 -0.45 0.00 0.00 1.00 0.00 0.00 64.86 65.41 1pu3 h ILE 48 Cb 0.32 1.24 0.00 0.00 -0.74 0.00 0.00 36.82 37.65 1pu3 h ILE 48 CO 0.01 0.13 0.00 0.00 0.00 0.00 0.00 178.15 178.29 1pu3 s LYS 50 N -1.09 3.95 0.00 0.00 2.20 -0.81 -1.18 119.74 122.81 1pu3 s LYS 50 Ca 0.38 2.44 0.00 0.00 -0.36 0.00 0.00 55.97 58.43 1pu3 s LYS 50 Cb 0.21 -4.18 0.00 0.00 -1.51 0.00 0.00 37.83 32.35 1pu3 s LYS 50 CO 0.27 -1.16 0.00 0.41 -0.36 0.00 0.00 175.35 174.51 1pu3 n GLY 51 N 4.73 0.60 3.24 5.54 0.00 -1.26 -5.02 105.19 113.02 1pu3 n GLY 51 Ca 0.21 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.37 4.79 -0.14 -0.61 -1.09 -0.33 -4.88 121.20 116.58 1pu3 s ILE 52 Ca 0.00 -2.36 -0.24 0.00 -2.23 0.00 0.00 60.65 55.82 1pu3 s ILE 52 Cb 0.00 -4.04 -0.25 0.00 -1.58 0.00 0.00 42.46 36.59 1pu3 s ILE 52 CO 0.00 -0.92 0.62 0.40 -1.23 0.00 0.00 174.94 173.80 1pu3 h ILE 53 N 5.30 1.42 -3.60 2.92 5.03 -1.86 0.40 117.51 127.13 1pu3 h ILE 53 Ca -0.03 -2.34 -0.51 0.00 -0.12 0.00 0.00 64.86 61.85 1pu3 h ILE 53 Cb 1.03 2.97 0.01 0.00 -3.03 0.00 0.00 36.82 37.81 1pu3 h ILE 53 CO 0.80 0.56 0.51 0.00 -0.68 0.00 0.00 178.15 179.34 1pu3 s ALA 54 N -2.32 3.40 -0.39 1.87 0.00 -1.26 -0.25 121.76 122.81 1pu3 s ALA 54 Ca -0.21 0.89 -0.34 0.00 0.00 0.00 0.00 51.96 52.30 1pu3 s ALA 54 Cb 0.01 -3.37 -0.11 0.00 0.00 0.00 0.00 23.12 19.65 1pu3 s ALA 54 CO 0.70 -0.26 2.24 -1.13 0.00 0.00 0.00 175.76 177.31 1pu3 n SER 55 N 2.12 2.10 -3.86 0.00 3.41 -1.22 -4.56 113.62 111.61 1pu3 n SER 55 Ca 0.02 0.31 -0.16 0.00 -0.26 0.00 0.00 58.87 58.79 1pu3 n SER 55 Cb 0.45 -1.29 -0.15 0.00 -0.26 0.00 0.00 64.21 62.96 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 6.55 0.26 -0.34 4.33 2.20 0.19 -4.93 119.74 128.00 1pu3 s LYS 56 Ca 1.10 0.01 -0.28 0.00 -0.36 0.00 0.00 55.97 56.43 1pu3 s LYS 56 Cb -0.80 -0.36 0.02 0.00 -1.51 0.00 0.00 37.83 35.18 1pu3 s LYS 56 CO 0.46 -0.05 1.04 -0.80 -0.36 0.00 0.00 175.35 175.64 1pu3 s ASN 57 N 0.57 6.85 -0.07 1.43 0.01 -1.26 -0.05 114.94 122.41 1pu3 s ASN 57 Ca -0.06 0.89 0.05 0.00 -0.71 0.00 0.00 52.86 53.04 1pu3 s ASN 57 Cb -0.08 -2.52 -0.01 0.00 0.41 0.00 0.00 41.25 39.04 1pu3 s ASN 57 CO -0.01 -0.90 -0.23 0.68 -1.51 0.00 0.00 177.10 175.13 1pu3 s VAL 58 N 3.67 2.20 -0.16 1.60 -7.23 -0.13 -4.95 120.40 115.39 1pu3 s VAL 58 Ca 0.44 -1.01 -0.07 0.00 -1.81 0.00 0.00 61.98 59.53 1pu3 s VAL 58 Cb -0.12 -1.82 -0.04 0.00 0.56 0.00 0.00 36.38 34.96 1pu3 s VAL 58 CO 0.17 0.57 0.09 -0.22 -0.31 0.00 0.00 175.10 175.40 1pu3 s LEU 59 N -0.09 4.03 0.16 1.32 1.98 -1.26 -0.74 118.68 124.09 1pu3 s LEU 59 Ca -0.05 0.22 -0.30 0.00 -2.89 0.00 0.00 54.13 51.10 1pu3 s LEU 59 Cb -0.14 -2.01 -0.08 0.00 0.66 0.00 0.00 46.19 44.62 1pu3 s LEU 59 CO 0.04 0.26 1.29 0.42 -1.89 0.00 0.00 176.35 176.48 1pu3 s THR 60 N -0.13 3.39 0.34 3.68 -4.23 -0.73 -4.91 115.64 113.06 1pu3 s THR 60 Ca 0.08 1.09 0.28 0.00 -1.18 0.00 0.00 61.69 61.97 1pu3 s THR 60 Cb -0.12 -3.70 0.30 0.00 1.34 0.00 0.00 72.50 70.32 1pu3 s THR 60 CO 0.01 0.14 2.03 0.71 -0.54 0.00 0.00 174.62 176.97 1pu3 h THR 61 N 3.94 0.48 -2.76 3.99 1.35 -1.97 -3.41 112.91 114.51 1pu3 h THR 61 Ca -0.44 -0.63 -0.47 0.00 -0.55 0.00 0.00 66.41 64.32 1pu3 h THR 61 Cb 1.21 1.43 -0.14 0.00 -1.73 0.00 0.00 68.15 68.92 1pu3 h THR 61 CO 0.79 0.12 -0.69 -0.44 -0.25 0.00 0.00 175.52 175.05 1pu3 s SER 62 N -6.06 2.63 0.28 5.36 0.01 -1.26 -5.04 113.70 109.62 1pu3 s SER 62 Ca -0.02 -1.15 -0.28 0.00 1.31 0.00 0.00 55.95 55.81 1pu3 s SER 62 Cb 0.12 -0.14 -0.09 0.00 0.21 0.00 0.00 66.02 66.11 1pu3 s SER 62 CO 0.58 -0.31 0.98 -1.61 0.41 0.00 0.00 173.24 173.29 1pu3 s GLU 63 N -3.72 4.69 0.36 12.44 8.01 -1.26 -4.11 118.70 135.11 1pu3 s GLU 63 Ca 0.27 1.50 0.08 0.00 0.01 0.00 0.00 54.97 56.83 1pu3 s GLU 63 Cb 0.03 -3.07 -0.04 0.00 -4.31 0.00 0.00 34.13 26.74 1pu3 s GLU 63 CO 0.10 0.35 0.18 -0.06 0.01 0.00 0.00 175.26 175.84 1pu3 s PHE 64 N -1.34 2.71 -0.68 1.61 0.40 0.94 -4.76 117.98 116.86 1pu3 s PHE 64 Ca 0.45 -0.41 -0.24 0.00 -0.60 0.00 0.00 56.93 56.13 1pu3 s PHE 64 Cb -0.25 -1.74 0.05 0.00 0.51 0.00 0.00 43.02 41.59 1pu3 s PHE 64 CO 0.31 0.26 1.09 0.71 0.70 0.00 0.00 175.22 178.29 1pu3 s TYR 65 N -2.44 2.53 0.03 0.36 2.02 -1.26 -1.80 117.35 116.78 1pu3 s TYR 65 Ca 0.39 -0.31 -0.00 0.00 -0.37 0.00 0.00 57.07 56.78 1pu3 s TYR 65 Cb -0.02 -4.41 -0.04 0.00 -0.40 0.00 0.00 41.96 37.09 1pu3 s TYR 65 CO 0.23 -1.80 0.15 -0.51 -1.57 0.00 0.00 175.55 172.06 1pu3 s LEU 66 N 4.71 4.18 -0.21 -1.29 1.43 0.81 0.40 118.68 128.72 1pu3 s LEU 66 Ca 0.28 0.22 -0.01 0.00 -1.03 0.00 0.00 54.13 53.59 1pu3 s LEU 66 Cb -0.13 -2.64 0.06 0.00 0.03 0.00 0.00 46.19 43.50 1pu3 s LEU 66 CO 0.13 0.22 -0.03 -0.44 0.23 0.00 0.00 176.35 176.46 1pu3 s SER 67 N -2.17 3.35 -0.19 2.29 0.01 0.47 -0.97 113.70 116.48 1pu3 s SER 67 Ca 0.29 -0.96 -0.18 0.00 1.31 0.00 0.00 55.95 56.41 1pu3 s SER 67 Cb -0.13 -0.94 -0.03 0.00 0.21 0.00 0.00 66.02 65.13 1pu3 s SER 67 CO 0.22 -0.25 0.52 -1.81 0.41 0.00 0.00 173.24 172.33 1pu3 s ASP 68 N 1.59 6.57 -0.27 2.44 1.01 0.42 -0.23 116.67 128.20 1pu3 s ASP 68 Ca -0.03 0.69 -0.13 0.00 0.71 0.00 0.00 52.55 53.78 1pu3 s ASP 68 Cb -0.18 -2.29 -0.04 0.00 1.01 0.00 0.00 42.92 41.42 1pu3 s ASP 68 CO -0.07 -0.17 0.31 0.00 0.21 0.00 0.00 175.17 175.45 1pu3 s ASN 70 N 1.68 1.68 0.51 0.00 0.01 -1.16 -0.22 114.94 117.44 1pu3 s ASN 70 Ca 0.12 -0.27 -0.22 0.00 -0.71 0.00 0.00 52.86 51.79 1pu3 s ASN 70 Cb -0.16 -0.37 -0.06 0.00 0.41 0.00 0.00 41.25 41.07 1pu3 s ASN 70 CO 0.10 0.13 1.25 0.54 -1.51 0.00 0.00 177.10 177.61 1pu3 s VAL 71 N -0.03 2.63 0.00 1.60 0.11 -0.02 -2.21 120.40 122.48 1pu3 s VAL 71 Ca -0.00 0.46 0.00 0.00 -2.93 0.00 0.00 61.98 59.51 1pu3 s VAL 71 Cb -0.09 -3.23 0.00 0.00 -1.53 0.00 0.00 36.38 31.53 1pu3 s VAL 71 CO 0.01 -0.01 0.00 0.35 -3.33 0.00 0.00 175.10 172.11 1pu3 n THR 72 N -0.81 0.00 -0.05 5.04 -2.24 0.25 -4.89 114.28 111.58 1pu3 n THR 72 Ca 0.09 0.00 -0.13 0.00 -2.27 0.00 0.00 64.05 61.74 1pu3 n THR 72 Cb 0.47 0.00 -0.14 0.00 -2.10 0.00 0.00 70.33 68.56 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 1.13 -4.59 3.42 3.41 -1.26 -4.89 113.62 110.83 1pu3 n SER 73 Ca 0.00 0.19 -0.33 0.00 -0.26 0.00 0.00 58.87 58.47 1pu3 n SER 73 Cb 0.00 -0.06 -0.11 0.00 -0.26 0.00 0.00 64.21 63.78 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 -2.55 2.65 0.17 4.33 0.52 -1.26 -5.07 118.95 117.75 1pu3 s ARG 74 Ca -0.15 -0.64 -0.33 0.00 -0.52 0.00 0.00 55.73 54.10 1pu3 s ARG 74 Cb 0.07 -2.55 -0.13 0.00 0.52 0.00 0.00 34.95 32.87 1pu3 s ARG 74 CO 0.78 0.63 1.67 -2.30 0.02 0.00 0.00 175.30 176.10 1pu3 n PRO 75 N 1.84 2.49 -1.06 3.54 -0.02 -1.26 -1.02 135.00 139.51 1pu3 n PRO 75 Ca -0.16 0.90 -0.02 0.00 -2.02 0.00 0.00 63.50 62.19 1pu3 n PRO 75 Cb 0.53 -2.72 -0.01 0.00 -0.02 0.00 0.00 33.50 31.28 1pu3 n PRO 75 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1pu3 s LYS 77 N -1.30 3.69 0.25 0.00 3.01 -0.19 -4.76 119.74 120.44 1pu3 s LYS 77 Ca 0.00 -0.46 0.08 0.00 -1.01 0.00 0.00 55.97 54.58 1pu3 s LYS 77 Cb 0.00 -3.37 -0.05 0.00 -1.01 0.00 0.00 37.83 33.40 1pu3 s LYS 77 CO 0.00 -0.19 -0.11 0.71 0.51 0.00 0.00 175.35 176.27 1pu3 s TYR 78 N 1.63 1.88 0.16 3.18 2.02 -1.26 -0.58 117.35 124.38 1pu3 s TYR 78 Ca 0.06 -0.60 0.08 0.00 -0.37 0.00 0.00 57.07 56.25 1pu3 s TYR 78 Cb -0.15 -0.96 -0.04 0.00 -0.40 0.00 0.00 41.96 40.41 1pu3 s TYR 78 CO 0.05 0.37 -0.17 0.15 -1.57 0.00 0.00 175.55 174.37 1pu3 s LYS 79 N -3.67 1.24 0.14 -0.62 1.02 -0.94 -4.64 119.74 112.29 1pu3 s LYS 79 Ca 0.26 -1.39 -0.10 0.00 0.02 0.00 0.00 55.97 54.76 1pu3 s LYS 79 Cb 0.01 -1.26 -0.06 0.00 -0.52 0.00 0.00 37.83 36.00 1pu3 s LYS 79 CO 0.10 0.25 0.46 -1.17 -0.92 0.00 0.00 175.35 174.07 1pu3 s LEU 80 N -2.67 4.28 -0.19 3.17 1.98 -1.26 -2.98 118.68 121.01 1pu3 s LEU 80 Ca 0.15 0.84 -0.01 0.00 -2.89 0.00 0.00 54.13 52.23 1pu3 s LEU 80 Cb -0.05 -3.29 0.05 0.00 0.66 0.00 0.00 46.19 43.56 1pu3 s LEU 80 CO 0.06 0.07 -0.03 -0.75 -1.89 0.00 0.00 176.35 173.81 1pu3 s LYS 81 N -2.30 1.27 -0.32 1.98 2.20 -0.36 -4.96 119.74 117.24 1pu3 s LYS 81 Ca 0.39 -0.61 -0.17 0.00 -0.36 0.00 0.00 55.97 55.23 1pu3 s LYS 81 Cb -0.13 -2.17 -0.01 0.00 -1.51 0.00 0.00 37.83 34.00 1pu3 s LYS 81 CO 0.20 -0.53 0.45 0.15 -0.36 0.00 0.00 175.35 175.27 1pu3 s LYS 82 N 1.63 3.74 0.16 4.03 1.02 -1.26 -0.43 119.74 128.62 1pu3 s LYS 82 Ca -0.01 -0.12 -0.01 0.00 0.02 0.00 0.00 55.97 55.85 1pu3 s LYS 82 Cb -0.17 -3.76 -0.04 0.00 -0.52 0.00 0.00 37.83 33.34 1pu3 s LYS 82 CO -0.07 -0.51 0.07 -1.12 -0.92 0.00 0.00 175.35 172.80 1pu3 s SER 83 N 1.71 0.36 -0.18 2.83 0.01 -0.15 -5.03 113.70 113.25 1pu3 s SER 83 Ca 0.17 -1.26 -0.01 0.00 1.31 0.00 0.00 55.95 56.16 1pu3 s SER 83 Cb -0.16 0.30 0.05 0.00 0.21 0.00 0.00 66.02 66.42 1pu3 s SER 83 CO 0.12 -0.75 -0.04 -0.89 0.41 0.00 0.00 173.24 172.09 1pu3 s THR 84 N -4.04 1.09 0.12 1.44 2.01 -1.26 -0.13 115.64 114.87 1pu3 s THR 84 Ca 0.29 -0.73 -0.16 0.00 0.31 0.00 0.00 61.69 61.39 1pu3 s THR 84 Cb 0.07 -1.34 0.04 0.00 0.01 0.00 0.00 72.50 71.28 1pu3 s THR 84 CO 0.05 0.03 0.41 0.21 -0.69 0.00 0.00 174.62 174.62 1pu3 s ASN 85 N 1.62 -0.24 1.08 3.53 3.84 -0.75 -4.84 114.94 119.19 1pu3 s ASN 85 Ca -0.01 -0.29 -0.16 0.00 0.21 0.00 0.00 52.86 52.61 1pu3 s ASN 85 Cb -0.16 0.47 0.23 0.00 -0.55 0.00 0.00 41.25 41.24 1pu3 s ASN 85 CO -0.07 -0.84 1.14 -0.54 -2.79 0.00 0.00 177.10 174.00 1pu3 s LYS 86 N -3.70 -0.28 -0.09 0.43 1.02 -1.26 -0.04 119.74 115.82 1pu3 s LYS 86 Ca 0.02 0.05 -0.21 0.00 0.02 0.00 0.00 55.97 55.85 1pu3 s LYS 86 Cb 0.02 -1.70 0.05 0.00 -0.52 0.00 0.00 37.83 35.68 1pu3 s LYS 86 CO -0.11 -3.11 0.49 -0.59 -0.92 0.00 0.00 175.35 171.11 1pu3 s PHE 87 N -3.17 -0.46 -0.23 3.18 -0.12 -1.26 0.81 117.98 116.73 1pu3 s PHE 87 Ca 0.69 0.91 -0.09 0.00 -0.05 0.00 0.00 56.93 58.40 1pu3 s PHE 87 Cb -0.11 0.22 -0.04 0.00 -0.63 0.00 0.00 43.02 42.46 1pu3 s PHE 87 CO 0.55 -0.41 0.11 0.00 -0.05 0.00 0.00 175.22 175.42 1pu3 s VAL 89 N 1.02 2.88 -0.53 0.00 -7.23 0.08 -1.54 120.40 115.08 1pu3 s VAL 89 Ca 0.06 -0.91 -0.26 0.00 -1.81 0.00 0.00 61.98 59.06 1pu3 s VAL 89 Cb -0.14 -2.14 0.03 0.00 0.56 0.00 0.00 36.38 34.69 1pu3 s VAL 89 CO 0.04 0.51 1.00 -0.89 -0.31 0.00 0.00 175.10 175.44 1pu3 s THR 90 N -0.79 4.32 -0.12 5.32 2.01 0.57 -0.96 115.64 126.00 1pu3 s THR 90 Ca 0.12 0.57 -0.23 0.00 0.31 0.00 0.00 61.69 62.47 1pu3 s THR 90 Cb -0.11 -4.56 -0.03 0.00 0.01 0.00 0.00 72.50 67.82 1pu3 s THR 90 CO 0.02 -1.09 0.69 0.00 -0.69 0.00 0.00 174.62 173.55 1pu3 s GLU 92 N 1.29 0.20 -1.57 0.00 2.12 -0.67 -0.64 118.70 119.44 1pu3 s GLU 92 Ca 0.35 0.49 -0.04 0.00 0.36 0.00 0.00 54.97 56.13 1pu3 s GLU 92 Cb -0.17 -0.10 0.01 0.00 0.26 0.00 0.00 34.13 34.13 1pu3 s GLU 92 CO 0.15 -0.15 0.42 0.09 -0.54 0.00 0.00 175.26 175.23 1pu3 n ASN 93 N 4.09 -5.78 -0.58 -1.70 3.02 0.65 -1.89 115.26 113.07 1pu3 n ASN 93 Ca -0.24 -0.21 -0.08 0.00 -0.03 0.00 0.00 54.58 54.03 1pu3 n ASN 93 Cb 0.53 -4.72 -0.03 0.00 -0.61 0.00 0.00 39.78 34.95 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 -3.71 -0.84 -4.09 3.52 6.02 0.14 -4.90 117.38 113.52 1pu3 n GLN 94 Ca -0.14 0.69 -0.16 0.00 -0.01 0.00 0.00 57.00 57.38 1pu3 n GLN 94 Cb 0.63 -4.60 -0.15 0.00 1.02 0.00 0.00 30.24 27.14 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 -2.12 0.40 -0.32 -1.58 0.00 -0.79 -4.10 121.76 113.24 1pu3 s ALA 95 Ca 0.00 -0.10 -0.27 0.00 0.00 0.00 0.00 51.96 51.59 1pu3 s ALA 95 Cb 0.00 -0.18 -0.06 0.00 0.00 0.00 0.00 23.12 22.88 1pu3 s ALA 95 CO 0.00 0.05 2.30 -2.30 0.00 0.00 0.00 175.76 175.80 1pu3 n PRO 96 N 3.35 1.62 -0.09 0.00 -0.02 -1.26 -1.66 135.00 136.94 1pu3 n PRO 96 Ca -0.17 0.33 -0.14 0.00 -2.02 0.00 0.00 63.50 61.50 1pu3 n PRO 96 Cb 0.56 -3.32 -0.08 0.00 -0.02 0.00 0.00 33.50 30.64 1pu3 n PRO 96 CO 0.00 0.00 0.00 1.33 1.98 0.00 0.00 175.50 178.81 1pu3 n VAL 97 N 7.86 1.01 -4.42 -1.45 0.24 -0.95 -4.30 118.33 116.32 1pu3 n VAL 97 Ca 0.33 -0.36 -0.33 0.00 -2.04 0.00 0.00 64.34 61.94 1pu3 n VAL 97 Cb 0.48 -1.25 -0.10 0.00 -1.47 0.00 0.00 33.84 31.50 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 -2.35 3.00 -0.25 6.34 3.76 -1.17 -4.55 115.29 120.06 1pu3 s HIS 98 Ca -0.24 0.04 -0.07 0.00 -0.15 0.00 0.00 55.06 54.65 1pu3 s HIS 98 Cb 0.07 -1.67 -0.02 0.00 1.11 0.00 0.00 32.58 32.06 1pu3 s HIS 98 CO 0.39 0.41 0.06 0.12 -0.85 0.00 0.00 174.74 174.86 1pu3 s PHE 99 N -0.97 3.07 0.00 1.40 5.36 -1.26 -0.32 117.98 125.26 1pu3 s PHE 99 Ca 0.16 -0.51 0.00 0.00 -0.96 0.00 0.00 56.93 55.63 1pu3 s PHE 99 Cb -0.11 -2.22 0.00 0.00 -0.34 0.00 0.00 43.02 40.34 1pu3 s PHE 99 CO 0.06 -0.39 0.01 0.28 -1.46 0.00 0.00 175.22 173.72 1pu3 n VAL 100 N 4.91 0.00 0.00 3.12 0.31 -0.59 -4.93 118.33 121.14 1pu3 n VAL 100 Ca -0.16 0.36 0.00 0.00 -0.01 0.00 0.00 64.34 64.53 1pu3 n VAL 100 Cb 0.51 -1.07 0.00 0.00 -0.91 0.00 0.00 33.84 32.37 1pu3 n VAL 100 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pu3 n GLY 101 N 2.12 -0.24 3.91 2.92 0.00 -1.15 -5.00 105.19 107.75 1pu3 n GLY 101 Ca 0.00 -0.91 -0.28 0.00 0.00 0.00 0.00 46.02 44.83 1pu3 n GLY 101 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1pu3 s VAL 102 N -2.00 5.00 0.00 1.61 -7.23 -1.26 0.07 120.40 116.58 1pu3 s VAL 102 Ca 0.00 0.06 0.00 0.00 -1.81 0.00 0.00 61.98 60.23 1pu3 s VAL 102 Cb 0.00 -3.76 0.00 0.00 0.56 0.00 0.00 36.38 33.18 1pu3 s VAL 102 CO 0.00 -0.42 0.00 0.61 -0.31 0.00 0.00 175.10 174.98 1pu3 n GLY 103 N -1.19 1.93 3.83 2.32 0.00 0.24 -4.86 105.19 107.45 1pu3 n GLY 103 Ca -0.01 -0.51 -0.04 0.00 0.00 0.00 0.00 46.02 45.45 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 -0.07 0.00 1.61 1.04 -1.26 -4.47 113.70 110.55 1pu3 s SER 104 Ca 0.00 -0.65 0.28 0.00 0.48 0.00 0.00 55.95 56.06 1pu3 s SER 104 Cb 0.00 0.56 1.07 0.00 0.10 0.00 0.00 66.02 67.75 1pu3 s SER 104 CO 0.00 -1.08 1.76 0.00 0.98 0.00 0.00 173.24 174.90