#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 2.02 0.14 2.12 -1.52 -1.26 -5.09 119.66 116.07 1pu3 s GLN 2 Ca 0.00 -0.87 0.03 0.00 -1.95 0.00 0.00 55.36 52.58 1pu3 s GLN 2 Cb 0.00 -1.92 -0.01 0.00 -0.22 0.00 0.00 33.01 30.86 1pu3 s GLN 2 CO 0.00 0.50 0.12 -3.47 -0.25 0.00 0.00 175.29 172.19 1pu3 n ASP 3 N 2.54 -0.20 -0.09 5.90 -0.08 -1.26 -4.79 116.55 118.58 1pu3 n ASP 3 Ca -0.16 -1.94 -0.02 0.00 -1.51 0.00 0.00 54.79 51.16 1pu3 n ASP 3 Cb 0.52 0.70 0.23 0.00 2.34 0.00 0.00 41.12 44.90 1pu3 n ASP 3 CO 0.00 0.00 0.00 -0.25 0.12 0.00 0.00 177.20 177.07 1pu3 h TRP 4 N 1.45 0.75 -0.85 -0.67 -0.00 -1.87 0.20 115.95 114.96 1pu3 h TRP 4 Ca -0.10 -0.07 -0.03 0.00 -0.00 0.00 0.00 58.89 58.69 1pu3 h TRP 4 Cb 0.51 -0.22 -0.04 0.00 -0.00 0.00 0.00 29.16 29.41 1pu3 h TRP 4 CO 0.00 0.65 0.40 -0.07 -0.00 0.00 0.00 178.44 179.42 1pu3 h LEU 5 N 0.71 1.12 0.03 0.65 -0.00 -1.96 -0.09 115.31 115.76 1pu3 h LEU 5 Ca 0.16 -0.14 -0.27 0.00 -0.00 0.00 0.00 57.88 57.62 1pu3 h LEU 5 Cb 0.29 -0.29 0.02 0.00 -0.00 0.00 0.00 40.66 40.68 1pu3 h LEU 5 CO 0.00 0.94 -1.15 0.74 -0.00 0.00 0.00 178.44 178.97 1pu3 h THR 6 N 1.21 1.35 -0.74 0.22 2.02 -1.78 -3.19 112.91 112.01 1pu3 h THR 6 Ca 0.29 -2.54 0.04 0.00 0.77 0.00 0.00 66.41 64.97 1pu3 h THR 6 Cb 0.13 2.64 -0.05 0.00 -1.74 0.00 0.00 68.15 69.13 1pu3 h THR 6 CO -0.04 0.77 0.46 0.15 0.37 0.00 0.00 175.52 177.23 1pu3 h PHE 7 N 0.24 0.85 0.65 3.16 3.04 -0.36 -2.76 116.94 121.76 1pu3 h PHE 7 Ca -0.15 0.02 -0.03 0.00 3.98 0.00 0.00 57.97 61.80 1pu3 h PHE 7 Cb 1.82 -0.28 -0.01 0.00 2.56 0.00 0.00 35.95 40.05 1pu3 h PHE 7 CO 0.09 0.47 -0.46 1.96 -2.02 0.00 0.00 178.31 178.35 1pu3 h GLN 8 N 0.87 -1.02 -0.47 1.11 4.20 -1.05 0.57 115.11 119.34 1pu3 h GLN 8 Ca 0.30 0.07 0.14 0.00 0.06 0.00 0.00 58.65 59.22 1pu3 h GLN 8 Cb 0.06 0.23 -0.02 0.00 0.30 0.00 0.00 27.48 28.06 1pu3 h GLN 8 CO -0.13 -0.68 0.34 0.87 -0.67 0.00 0.00 178.83 178.56 1pu3 h LYS 9 N -1.06 0.00 0.00 1.46 1.57 -1.52 0.33 116.57 117.35 1pu3 h LYS 9 Ca -0.09 0.00 -0.13 0.00 -1.87 0.00 0.00 60.65 58.57 1pu3 h LYS 9 Cb 0.87 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.15 1pu3 h LYS 9 CO 0.05 0.00 -1.39 1.63 -0.57 0.00 0.00 179.45 179.17 1pu3 n LYS 10 N -4.38 0.62 0.00 3.15 5.02 -1.05 -4.58 118.16 116.94 1pu3 n LYS 10 Ca 0.08 0.17 0.00 0.00 -2.02 0.00 0.00 58.31 56.54 1pu3 n LYS 10 Cb 0.55 -1.79 0.00 0.00 -0.02 0.00 0.00 35.03 33.77 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 -2.80 0.00 -3.85 2.13 8.25 0.17 -4.48 115.22 114.64 1pu3 n HIS 11 Ca -0.08 -0.04 -0.36 0.00 -0.26 0.00 0.00 57.72 56.98 1pu3 n HIS 11 Cb 0.77 -0.00 -0.13 0.00 1.12 0.00 0.00 29.99 31.74 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 -0.08 3.56 0.06 1.59 -1.09 0.11 0.38 121.20 125.73 1pu3 s ILE 12 Ca 0.00 -0.65 0.02 0.00 -2.23 0.00 0.00 60.65 57.79 1pu3 s ILE 12 Cb 0.00 -2.74 -0.03 0.00 -1.58 0.00 0.00 42.46 38.10 1pu3 s ILE 12 CO 0.00 0.24 -0.07 0.28 -1.23 0.00 0.00 174.94 174.17 1pu3 s THR 13 N 1.47 0.54 -1.63 2.92 -1.32 -0.57 -4.84 115.64 112.21 1pu3 s THR 13 Ca 0.03 -1.41 0.14 0.00 -1.21 0.00 0.00 61.69 59.24 1pu3 s THR 13 Cb -0.16 -1.01 0.14 0.00 -1.51 0.00 0.00 72.50 69.97 1pu3 s THR 13 CO -0.01 -0.60 0.98 0.59 -2.21 0.00 0.00 174.62 173.37 1pu3 n ASN 14 N 0.87 2.27 -4.31 8.08 3.02 -1.26 -2.58 115.26 121.34 1pu3 n ASN 14 Ca -0.19 -1.62 -0.30 0.00 -0.03 0.00 0.00 54.58 52.44 1pu3 n ASN 14 Cb 0.57 -0.04 -0.15 0.00 -0.61 0.00 0.00 39.78 39.55 1pu3 n ASN 14 CO 0.00 0.00 0.00 0.28 -2.62 0.00 0.00 177.26 174.92 1pu3 s THR 15 N -1.12 2.01 0.01 3.41 -1.32 -1.26 -4.99 115.64 112.39 1pu3 s THR 15 Ca 0.18 -1.23 -0.23 0.00 -1.21 0.00 0.00 61.69 59.19 1pu3 s THR 15 Cb 0.12 -1.70 -0.17 0.00 -1.51 0.00 0.00 72.50 69.23 1pu3 s THR 15 CO 0.17 0.43 1.35 0.03 -2.21 0.00 0.00 174.62 174.40 1pu3 h ARG 16 N 5.12 0.14 -4.22 7.08 2.47 -1.97 -3.32 114.38 119.68 1pu3 h ARG 16 Ca -0.44 -0.06 -0.76 0.00 -1.26 0.00 0.00 59.98 57.45 1pu3 h ARG 16 Cb 1.14 -0.00 -0.21 0.00 -1.65 0.00 0.00 29.97 29.24 1pu3 h ARG 16 CO 0.45 0.53 1.12 -3.47 0.56 0.00 0.00 179.97 179.17 1pu3 n ASP 17 N -4.77 5.36 -4.77 7.04 -0.08 -1.26 -4.73 116.55 113.34 1pu3 n ASP 17 Ca -0.07 -3.03 -0.40 0.00 -1.51 0.00 0.00 54.79 49.78 1pu3 n ASP 17 Cb 0.26 -1.49 -0.01 0.00 2.34 0.00 0.00 41.12 42.22 1pu3 n ASP 17 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 1pu3 s VAL 18 N 0.43 2.53 -1.05 5.18 0.11 -1.25 -4.86 120.40 121.50 1pu3 s VAL 18 Ca 0.39 0.50 -0.21 0.00 -2.93 0.00 0.00 61.98 59.72 1pu3 s VAL 18 Cb -0.04 -3.30 -0.09 0.00 -1.53 0.00 0.00 36.38 31.42 1pu3 s VAL 18 CO -0.02 0.09 1.94 -0.67 -3.33 0.00 0.00 175.10 173.11 1pu3 n ASP 19 N 0.32 3.12 0.04 3.54 2.03 -1.26 -4.78 116.55 119.56 1pu3 n ASP 19 Ca 0.02 -2.73 -0.13 0.00 0.52 0.00 0.00 54.79 52.48 1pu3 n ASP 19 Cb 0.42 -1.46 -0.07 0.00 -0.72 0.00 0.00 41.12 39.30 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 -0.55 1.05 0.00 0.00 3.58 -1.86 0.25 116.42 118.90 1pu3 h ASP 21 Ca 0.06 0.00 -0.05 0.00 0.42 0.00 0.00 57.03 57.46 1pu3 h ASP 21 Cb 0.64 -0.22 -0.01 0.00 1.72 0.00 0.00 39.33 41.46 1pu3 h ASP 21 CO -0.34 0.68 -0.28 -1.13 -2.88 0.00 0.00 179.24 175.29 1pu3 h ASN 22 N 1.20 0.00 -0.95 2.28 -1.24 -1.93 -3.22 115.58 111.72 1pu3 h ASN 22 Ca 0.42 -0.70 0.00 0.00 0.71 0.00 0.00 56.30 56.74 1pu3 h ASN 22 Cb 0.12 0.00 -0.05 0.00 0.73 0.00 0.00 38.32 39.13 1pu3 h ASN 22 CO -0.16 1.01 0.61 0.40 -1.29 0.00 0.00 177.43 178.00 1pu3 h ILE 23 N -1.00 1.25 0.00 2.57 2.04 -0.95 -1.95 117.51 119.47 1pu3 h ILE 23 Ca -0.07 -0.49 0.00 0.00 1.00 0.00 0.00 64.86 65.29 1pu3 h ILE 23 Cb 0.88 -0.13 0.00 0.00 -0.74 0.00 0.00 36.82 36.84 1pu3 h ILE 23 CO -0.04 0.25 0.00 0.18 0.00 0.00 0.00 178.15 178.54 1pu3 n LEU 24 N -4.37 0.36 0.00 1.44 4.32 0.88 -2.74 117.00 116.89 1pu3 n LEU 24 Ca 0.11 0.57 0.14 0.00 -0.02 0.00 0.00 56.01 56.81 1pu3 n LEU 24 Cb 0.03 -0.49 0.73 0.00 -1.62 0.00 0.00 43.42 42.07 1pu3 n LEU 24 CO 0.37 -0.29 1.00 -1.54 -1.22 0.00 0.00 177.39 175.71 1pu3 n SER 25 N -1.88 0.00 -4.85 -1.43 3.41 -0.73 -2.03 113.62 106.11 1pu3 n SER 25 Ca 0.04 -0.10 -0.29 0.00 -0.26 0.00 0.00 58.87 58.25 1pu3 n SER 25 Cb 0.27 -0.29 0.09 0.00 -0.26 0.00 0.00 64.21 64.02 1pu3 n SER 25 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 1pu3 s THR 26 N -2.59 2.53 0.23 6.66 -4.23 -1.11 -4.79 115.64 112.34 1pu3 s THR 26 Ca 0.27 0.17 0.25 0.00 -1.18 0.00 0.00 61.69 61.20 1pu3 s THR 26 Cb 0.20 -3.05 0.25 0.00 1.34 0.00 0.00 72.50 71.23 1pu3 s THR 26 CO 0.45 -0.22 1.90 -1.13 -0.54 0.00 0.00 174.62 175.07 1pu3 h ASN 27 N -1.09 0.00 -0.34 3.99 -0.73 -1.90 0.30 115.58 115.81 1pu3 h ASN 27 Ca -0.47 0.00 0.04 0.00 1.87 0.00 0.00 56.30 57.74 1pu3 h ASN 27 Cb 1.30 0.00 -0.02 0.00 0.27 0.00 0.00 38.32 39.87 1pu3 h ASN 27 CO 0.63 0.20 0.23 0.25 -0.37 0.00 0.00 177.43 178.37 1pu3 h LEU 28 N 0.00 0.24 0.00 0.34 5.85 -1.91 -3.17 115.31 116.65 1pu3 h LEU 28 Ca -0.00 -0.00 -0.16 0.00 0.84 0.00 0.00 57.88 58.56 1pu3 h LEU 28 Cb 0.62 -0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.57 1pu3 h LEU 28 CO 0.03 0.16 -1.59 0.49 -0.34 0.00 0.00 178.44 177.18 1pu3 n PHE 29 N -4.48 0.00 -2.47 1.25 3.72 -1.03 -5.02 117.46 109.43 1pu3 n PHE 29 Ca 0.04 0.00 -0.16 0.00 -0.05 0.00 0.00 57.45 57.28 1pu3 n PHE 29 Cb 0.21 -0.41 0.00 0.00 -0.94 0.00 0.00 39.48 38.34 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 -2.59 -0.97 -3.39 1.38 -0.00 0.10 -2.80 115.22 106.95 1pu3 n HIS 30 Ca -0.17 0.13 -0.16 0.00 0.46 0.00 0.00 57.72 57.99 1pu3 n HIS 30 Cb 0.73 -3.31 0.03 0.00 -0.12 0.00 0.00 29.99 27.32 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 -4.43 1.58 0.05 0.00 0.00 -1.12 -4.75 119.74 111.07 1pu3 s LYS 32 Ca 0.23 0.37 -0.33 0.00 0.00 0.00 0.00 55.97 56.25 1pu3 s LYS 32 Cb -0.06 -1.88 -0.18 0.00 0.00 0.00 0.00 37.83 35.71 1pu3 s LYS 32 CO 0.80 -1.91 1.45 0.22 0.00 0.00 0.00 175.35 175.91 1pu3 h ASP 33 N -1.29 -1.00 -5.10 0.03 3.58 -1.92 -3.43 116.42 107.29 1pu3 h ASP 33 Ca -0.49 0.03 -0.11 0.00 0.42 0.00 0.00 57.03 56.89 1pu3 h ASP 33 Cb 1.31 0.26 -0.16 0.00 1.72 0.00 0.00 39.33 42.45 1pu3 h ASP 33 CO 0.62 -0.70 -0.42 -1.59 -2.88 0.00 0.00 179.24 174.27 1pu3 s LYS 34 N -5.52 0.71 -0.23 0.28 0.00 -1.26 -1.44 119.74 112.29 1pu3 s LYS 34 Ca -0.17 -0.76 -0.05 0.00 0.00 0.00 0.00 55.97 54.99 1pu3 s LYS 34 Cb 0.02 0.29 0.12 0.00 0.00 0.00 0.00 37.83 38.26 1pu3 s LYS 34 CO 0.52 -0.21 0.42 1.21 0.00 0.00 0.00 175.35 177.29 1pu3 s ASN 35 N -2.33 -0.16 -0.35 0.03 2.47 -0.59 -4.97 114.94 109.04 1pu3 s ASN 35 Ca -0.02 0.66 -0.21 0.00 0.42 0.00 0.00 52.86 53.71 1pu3 s ASN 35 Cb 0.01 1.35 0.00 0.00 -1.45 0.00 0.00 41.25 41.16 1pu3 s ASN 35 CO -0.06 -0.26 0.66 -0.89 -3.72 0.00 0.00 177.10 172.82 1pu3 s THR 36 N 2.61 4.88 0.40 -5.21 2.01 -1.26 -1.15 115.64 117.91 1pu3 s THR 36 Ca 0.07 0.69 -0.03 0.00 0.31 0.00 0.00 61.69 62.72 1pu3 s THR 36 Cb -0.14 -4.08 -0.04 0.00 0.01 0.00 0.00 72.50 68.25 1pu3 s THR 36 CO -0.15 -0.30 0.66 -0.36 -0.69 0.00 0.00 174.62 173.78 1pu3 s PHE 37 N 2.74 3.52 -0.19 4.92 0.40 0.19 -4.61 117.98 124.96 1pu3 s PHE 37 Ca 0.26 0.62 -0.00 0.00 -0.60 0.00 0.00 56.93 57.20 1pu3 s PHE 37 Cb -0.14 -2.12 0.01 0.00 0.51 0.00 0.00 43.02 41.28 1pu3 s PHE 37 CO 0.14 -0.05 -0.16 0.42 0.70 0.00 0.00 175.22 176.28 1pu3 s ILE 38 N -2.46 2.39 -1.08 0.64 1.01 0.16 -0.71 121.20 121.15 1pu3 s ILE 38 Ca 0.44 -0.83 -0.22 0.00 0.00 0.00 0.00 60.65 60.04 1pu3 s ILE 38 Cb -0.10 -2.03 0.04 0.00 0.01 0.00 0.00 42.46 40.38 1pu3 s ILE 38 CO 0.39 0.51 1.60 -0.47 0.00 0.00 0.00 174.94 176.97 1pu3 s TYR 39 N 1.33 2.48 -0.26 3.97 5.04 0.15 -1.51 117.35 128.54 1pu3 s TYR 39 Ca 0.05 -0.79 -0.35 0.00 -2.44 0.00 0.00 57.07 53.54 1pu3 s TYR 39 Cb -0.13 -4.60 0.16 0.00 0.35 0.00 0.00 41.96 37.74 1pu3 s TYR 39 CO -0.10 -1.85 1.33 0.45 -1.34 0.00 0.00 175.55 174.04 1pu3 s SER 40 N 5.24 -0.06 0.67 4.32 0.15 -1.07 -4.33 113.70 118.62 1pu3 s SER 40 Ca 0.52 0.02 -0.14 0.00 0.70 0.00 0.00 55.95 57.05 1pu3 s SER 40 Cb 0.00 0.05 0.00 0.00 -1.71 0.00 0.00 66.02 64.37 1pu3 s SER 40 CO -0.03 -0.08 1.08 -0.13 1.20 0.00 0.00 173.24 175.28 1pu3 s ARG 41 N -1.83 2.87 0.47 5.44 1.81 -1.26 -4.25 118.95 122.19 1pu3 s ARG 41 Ca 0.10 1.23 0.22 0.00 -1.72 0.00 0.00 55.73 55.55 1pu3 s ARG 41 Cb -0.01 -1.97 1.18 0.00 -0.45 0.00 0.00 34.95 33.70 1pu3 s ARG 41 CO -0.04 -1.18 1.99 -1.00 -0.68 0.00 0.00 175.30 174.39 1pu3 h PRO 42 N -0.19 0.00 0.30 3.54 0.13 -1.97 -3.20 132.00 130.61 1pu3 h PRO 42 Ca -0.46 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.66 1pu3 h PRO 42 Cb 1.23 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.36 1pu3 h PRO 42 CO 0.55 0.19 -0.14 0.93 -0.23 0.00 0.00 178.00 179.30 1pu3 h GLU 43 N 0.00 -0.38 0.00 0.86 4.39 -1.98 0.39 114.58 117.86 1pu3 h GLU 43 Ca -0.00 0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.72 1pu3 h GLU 43 Cb 0.43 0.09 0.00 0.00 -0.10 0.00 0.00 28.75 29.16 1pu3 h GLU 43 CO 0.02 -0.06 0.00 -1.00 -1.16 0.00 0.00 179.01 176.81 1pu3 h PRO 44 N -0.74 0.00 0.05 2.33 0.13 -1.97 0.44 132.00 132.24 1pu3 h PRO 44 Ca -0.04 0.00 -0.31 0.00 -0.87 0.00 0.00 66.00 64.78 1pu3 h PRO 44 Cb 0.50 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.59 1pu3 h PRO 44 CO 0.07 0.00 -1.75 0.28 -0.23 0.00 0.00 178.00 176.37 1pu3 h VAL 45 N 0.00 0.84 -0.03 1.56 2.07 -1.49 -3.32 116.25 115.88 1pu3 h VAL 45 Ca 0.00 -2.63 -0.12 0.00 0.82 0.00 0.00 66.70 64.78 1pu3 h VAL 45 Cb 0.17 2.50 -0.01 0.00 -1.52 0.00 0.00 31.29 32.42 1pu3 h VAL 45 CO 0.00 0.66 -0.52 0.50 0.02 0.00 0.00 177.57 178.23 1pu3 h LYS 46 N 0.03 0.09 0.00 1.57 3.64 0.42 -2.70 116.57 119.61 1pu3 h LYS 46 Ca -0.31 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.02 1pu3 h LYS 46 Cb 2.01 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.84 1pu3 h LYS 46 CO 0.09 0.59 0.00 0.00 -2.27 0.00 0.00 179.45 177.86 1pu3 h ALA 47 N 1.40 1.00 -0.22 5.00 0.00 -1.03 -1.39 119.26 124.02 1pu3 h ALA 47 Ca -0.00 0.00 -0.08 0.00 0.00 0.00 0.00 54.91 54.83 1pu3 h ALA 47 Cb 0.95 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.72 1pu3 h ALA 47 CO 0.07 0.00 -0.21 0.82 0.00 0.00 0.00 179.25 179.93 1pu3 h ILE 48 N 0.00 1.25 -0.42 0.00 2.04 -1.57 -2.76 117.51 116.05 1pu3 h ILE 48 Ca 0.00 -1.14 0.00 0.00 1.00 0.00 0.00 64.86 64.72 1pu3 h ILE 48 Cb 0.26 1.32 0.00 0.00 -0.74 0.00 0.00 36.82 37.66 1pu3 h ILE 48 CO 0.00 0.36 0.00 0.00 0.00 0.00 0.00 178.15 178.51 1pu3 s LYS 50 N -1.46 4.15 0.00 0.00 2.20 -1.04 -1.20 119.74 122.38 1pu3 s LYS 50 Ca 0.39 2.50 0.00 0.00 -0.36 0.00 0.00 55.97 58.51 1pu3 s LYS 50 Cb 0.23 -4.12 0.00 0.00 -1.51 0.00 0.00 37.83 32.43 1pu3 s LYS 50 CO 0.31 -0.93 0.00 0.41 -0.36 0.00 0.00 175.35 174.78 1pu3 n GLY 51 N 4.44 0.59 3.12 5.54 0.00 -1.26 -5.04 105.19 112.58 1pu3 n GLY 51 Ca 0.19 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.84 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 -2.04 3.68 -0.10 -0.61 -1.09 -0.34 -4.93 121.20 115.77 1pu3 s ILE 52 Ca 0.00 -2.62 -0.21 0.00 -2.23 0.00 0.00 60.65 55.59 1pu3 s ILE 52 Cb 0.00 -3.43 -0.28 0.00 -1.58 0.00 0.00 42.46 37.17 1pu3 s ILE 52 CO 0.00 -0.82 0.70 0.40 -1.23 0.00 0.00 174.94 173.99 1pu3 h ILE 53 N 5.62 1.35 -3.64 2.92 5.03 -1.87 0.53 117.51 127.45 1pu3 h ILE 53 Ca -0.06 -2.43 -0.51 0.00 -0.12 0.00 0.00 64.86 61.75 1pu3 h ILE 53 Cb 0.99 2.99 -0.03 0.00 -3.03 0.00 0.00 36.82 37.74 1pu3 h ILE 53 CO 0.72 0.66 0.17 0.00 -0.68 0.00 0.00 178.15 179.02 1pu3 s ALA 54 N -2.40 3.37 -0.30 1.87 0.00 -1.26 -0.11 121.76 122.93 1pu3 s ALA 54 Ca -0.18 0.28 -0.37 0.00 0.00 0.00 0.00 51.96 51.69 1pu3 s ALA 54 Cb 0.02 -2.93 -0.13 0.00 0.00 0.00 0.00 23.12 20.09 1pu3 s ALA 54 CO 0.76 0.29 2.03 0.43 0.00 0.00 0.00 175.76 179.27 1pu3 n SER 55 N 0.81 2.33 -3.87 0.00 7.64 -1.22 -4.54 113.62 114.76 1pu3 n SER 55 Ca -0.02 0.67 -0.14 0.00 1.01 0.00 0.00 58.87 60.39 1pu3 n SER 55 Cb 0.50 -1.23 -0.15 0.00 -1.01 0.00 0.00 64.21 62.33 1pu3 n SER 55 CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 1pu3 s LYS 56 N 5.22 0.16 -0.46 1.43 2.20 0.29 -4.94 119.74 123.63 1pu3 s LYS 56 Ca 1.05 -0.02 -0.26 0.00 -0.36 0.00 0.00 55.97 56.38 1pu3 s LYS 56 Cb -0.92 -0.21 0.03 0.00 -1.51 0.00 0.00 37.83 35.22 1pu3 s LYS 56 CO 0.55 -0.01 0.97 -0.80 -0.36 0.00 0.00 175.35 175.70 1pu3 s ASN 57 N 0.25 6.53 -0.05 1.43 -0.87 -1.26 -0.54 114.94 120.44 1pu3 s ASN 57 Ca -0.02 0.20 0.06 0.00 -1.57 0.00 0.00 52.86 51.52 1pu3 s ASN 57 Cb -0.04 -2.47 -0.01 0.00 -0.02 0.00 0.00 41.25 38.71 1pu3 s ASN 57 CO -0.01 -1.09 -0.22 0.68 -2.57 0.00 0.00 177.10 173.90 1pu3 s VAL 58 N 3.90 1.76 -0.04 1.60 -7.23 -0.57 -4.97 120.40 114.85 1pu3 s VAL 58 Ca 0.39 -0.91 -0.05 0.00 -1.81 0.00 0.00 61.98 59.60 1pu3 s VAL 58 Cb -0.09 -1.49 -0.04 0.00 0.56 0.00 0.00 36.38 35.31 1pu3 s VAL 58 CO 0.27 0.50 0.19 -0.22 -0.31 0.00 0.00 175.10 175.53 1pu3 s LEU 59 N -0.14 4.38 0.34 1.32 2.96 -1.26 -0.57 118.68 125.71 1pu3 s LEU 59 Ca -0.02 0.45 -0.27 0.00 -0.22 0.00 0.00 54.13 54.08 1pu3 s LEU 59 Cb -0.12 -2.44 -0.09 0.00 0.50 0.00 0.00 46.19 44.04 1pu3 s LEU 59 CO 0.02 0.31 1.12 0.42 -1.32 0.00 0.00 176.35 176.91 1pu3 s THR 60 N -1.21 3.38 -0.19 3.68 -4.23 -0.67 -4.95 115.64 111.45 1pu3 s THR 60 Ca 0.23 1.24 0.19 0.00 -1.18 0.00 0.00 61.69 62.17 1pu3 s THR 60 Cb -0.13 -3.74 0.17 0.00 1.34 0.00 0.00 72.50 70.15 1pu3 s THR 60 CO 0.13 0.19 1.55 0.71 -0.54 0.00 0.00 174.62 176.66 1pu3 h THR 61 N 2.67 0.57 -2.31 3.99 1.35 -1.98 -3.42 112.91 113.78 1pu3 h THR 61 Ca -0.48 -1.70 -0.61 0.00 -0.55 0.00 0.00 66.41 63.06 1pu3 h THR 61 Cb 1.22 2.20 -0.14 0.00 -1.73 0.00 0.00 68.15 69.70 1pu3 h THR 61 CO 0.64 0.31 -0.77 -0.44 -0.25 0.00 0.00 175.52 175.02 1pu3 s SER 62 N -6.34 3.58 0.05 5.36 0.01 -1.26 -5.04 113.70 110.05 1pu3 s SER 62 Ca 0.04 -1.01 -0.23 0.00 1.31 0.00 0.00 55.95 56.06 1pu3 s SER 62 Cb 0.07 -0.30 -0.06 0.00 0.21 0.00 0.00 66.02 65.95 1pu3 s SER 62 CO 0.71 0.05 0.71 -1.61 0.41 0.00 0.00 173.24 173.50 1pu3 s GLU 63 N -3.43 4.43 0.35 12.44 2.02 -1.26 -4.12 118.70 129.13 1pu3 s GLU 63 Ca 0.29 0.96 0.08 0.00 0.02 0.00 0.00 54.97 56.32 1pu3 s GLU 63 Cb -0.05 -3.34 -0.03 0.00 0.10 0.00 0.00 34.13 30.81 1pu3 s GLU 63 CO 0.14 0.37 0.28 -0.06 0.02 0.00 0.00 175.26 176.02 1pu3 s PHE 64 N -0.31 2.85 -0.56 1.61 0.40 0.92 -4.69 117.98 118.19 1pu3 s PHE 64 Ca 0.35 -0.34 -0.23 0.00 -0.60 0.00 0.00 56.93 56.11 1pu3 s PHE 64 Cb -0.20 -1.83 0.05 0.00 0.51 0.00 0.00 43.02 41.55 1pu3 s PHE 64 CO 0.21 0.16 0.92 0.71 0.70 0.00 0.00 175.22 177.93 1pu3 s TYR 65 N -2.35 2.80 0.01 0.36 2.02 -1.26 -1.07 117.35 117.86 1pu3 s TYR 65 Ca 0.41 -0.13 -0.01 0.00 -0.37 0.00 0.00 57.07 56.97 1pu3 s TYR 65 Cb -0.05 -4.06 -0.04 0.00 -0.40 0.00 0.00 41.96 37.42 1pu3 s TYR 65 CO 0.26 -1.37 0.16 -0.51 -1.57 0.00 0.00 175.55 172.53 1pu3 s LEU 66 N 3.85 4.24 -0.22 -1.29 1.43 0.10 0.31 118.68 127.10 1pu3 s LEU 66 Ca 0.28 0.27 -0.01 0.00 -1.03 0.00 0.00 54.13 53.64 1pu3 s LEU 66 Cb -0.14 -2.61 0.06 0.00 0.03 0.00 0.00 46.19 43.54 1pu3 s LEU 66 CO 0.17 0.24 -0.01 -0.44 0.23 0.00 0.00 176.35 176.55 1pu3 s SER 67 N -2.04 3.49 -0.32 2.29 0.01 0.11 -2.07 113.70 115.17 1pu3 s SER 67 Ca 0.28 -1.07 -0.09 0.00 1.31 0.00 0.00 55.95 56.38 1pu3 s SER 67 Cb -0.13 -0.93 0.01 0.00 0.21 0.00 0.00 66.02 65.18 1pu3 s SER 67 CO 0.20 -0.28 0.15 -0.62 0.41 0.00 0.00 173.24 173.10 1pu3 s ASP 68 N 1.59 5.49 -0.30 2.44 2.15 0.30 0.56 116.67 128.91 1pu3 s ASP 68 Ca -0.03 -0.69 -0.20 0.00 0.43 0.00 0.00 52.55 52.06 1pu3 s ASP 68 Cb -0.18 -1.98 -0.01 0.00 -0.30 0.00 0.00 42.92 40.45 1pu3 s ASP 68 CO -0.08 -0.24 0.63 0.00 -0.17 0.00 0.00 175.17 175.31 1pu3 s ASN 70 N 1.63 3.62 0.25 0.00 0.01 -1.06 -1.55 114.94 117.85 1pu3 s ASN 70 Ca 0.25 -0.63 -0.30 0.00 -0.71 0.00 0.00 52.86 51.48 1pu3 s ASN 70 Cb -0.15 -0.41 -0.09 0.00 0.41 0.00 0.00 41.25 41.01 1pu3 s ASN 70 CO 0.12 0.19 1.16 0.54 -1.51 0.00 0.00 177.10 177.59 1pu3 s VAL 71 N -1.08 3.43 0.00 1.60 0.11 -0.52 -1.91 120.40 122.03 1pu3 s VAL 71 Ca 0.16 1.35 0.00 0.00 -2.93 0.00 0.00 61.98 60.55 1pu3 s VAL 71 Cb -0.10 -3.86 0.00 0.00 -1.53 0.00 0.00 36.38 30.89 1pu3 s VAL 71 CO 0.08 0.28 0.00 0.35 -3.33 0.00 0.00 175.10 172.48 1pu3 n THR 72 N 1.61 0.00 1.06 5.04 -2.24 -0.30 -4.91 114.28 114.54 1pu3 n THR 72 Ca 0.01 0.00 0.12 0.00 -2.27 0.00 0.00 64.05 61.91 1pu3 n THR 72 Cb 0.44 0.00 0.26 0.00 -2.10 0.00 0.00 70.33 68.93 1pu3 n THR 72 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 1pu3 n SER 73 N 0.00 0.68 -3.93 3.42 7.64 -1.26 -4.85 113.62 115.31 1pu3 n SER 73 Ca 0.00 -0.47 -0.10 0.00 1.01 0.00 0.00 58.87 59.31 1pu3 n SER 73 Cb 0.00 0.26 -0.11 0.00 -1.01 0.00 0.00 64.21 63.35 1pu3 n SER 73 CO 0.00 0.00 0.00 -0.13 -3.01 0.00 0.00 175.04 171.90 1pu3 s ARG 74 N -2.87 0.29 0.14 1.43 0.52 -1.26 -5.09 118.95 112.11 1pu3 s ARG 74 Ca 0.14 -0.43 -0.31 0.00 -0.52 0.00 0.00 55.73 54.61 1pu3 s ARG 74 Cb 0.18 0.11 -0.08 0.00 0.52 0.00 0.00 34.95 35.67 1pu3 s ARG 74 CO 0.66 -0.05 1.42 -1.25 0.02 0.00 0.00 175.30 176.09 1pu3 s PRO 75 N -1.14 4.31 -1.53 3.54 0.04 -1.26 -1.76 135.00 137.19 1pu3 s PRO 75 Ca -0.12 2.13 0.00 0.00 0.04 0.00 0.00 61.00 63.05 1pu3 s PRO 75 Cb -0.08 -3.22 0.00 0.00 0.04 0.00 0.00 34.50 31.24 1pu3 s PRO 75 CO -0.00 -0.45 0.00 0.00 0.04 0.00 0.00 177.00 176.59 1pu3 s LYS 77 N -4.46 2.75 0.16 0.00 -0.14 -0.73 -4.93 119.74 112.39 1pu3 s LYS 77 Ca 0.00 -0.76 0.06 0.00 -1.36 0.00 0.00 55.97 53.91 1pu3 s LYS 77 Cb 0.00 -2.20 -0.04 0.00 -1.68 0.00 0.00 37.83 33.91 1pu3 s LYS 77 CO 0.00 0.03 -0.13 0.71 -0.76 0.00 0.00 175.35 175.20 1pu3 s TYR 78 N 0.71 1.46 0.05 3.18 2.02 -1.26 -1.15 117.35 122.36 1pu3 s TYR 78 Ca -0.11 -0.63 0.05 0.00 -0.37 0.00 0.00 57.07 56.02 1pu3 s TYR 78 Cb -0.16 -0.73 -0.02 0.00 -0.40 0.00 0.00 41.96 40.65 1pu3 s TYR 78 CO 0.02 0.19 -0.14 0.21 -1.57 0.00 0.00 175.55 174.26 1pu3 s LYS 79 N -3.33 0.86 0.32 -0.62 2.20 -0.80 -4.72 119.74 113.65 1pu3 s LYS 79 Ca 0.16 -0.84 -0.18 0.00 -0.36 0.00 0.00 55.97 54.74 1pu3 s LYS 79 Cb -0.01 -0.87 -0.09 0.00 -1.51 0.00 0.00 37.83 35.35 1pu3 s LYS 79 CO 0.03 0.20 0.79 -1.17 -0.36 0.00 0.00 175.35 174.85 1pu3 s LEU 80 N -1.42 4.12 -0.20 5.43 1.98 -1.26 -2.56 118.68 124.76 1pu3 s LEU 80 Ca -0.00 1.44 -0.00 0.00 -2.89 0.00 0.00 54.13 52.67 1pu3 s LEU 80 Cb -0.09 -4.07 0.05 0.00 0.66 0.00 0.00 46.19 42.74 1pu3 s LEU 80 CO 0.02 -0.18 -0.05 -0.75 -1.89 0.00 0.00 176.35 173.50 1pu3 s LYS 81 N -2.74 1.46 -0.22 1.98 2.20 -0.64 -4.95 119.74 116.83 1pu3 s LYS 81 Ca 0.53 -0.71 -0.14 0.00 -0.36 0.00 0.00 55.97 55.29 1pu3 s LYS 81 Cb -0.12 -2.28 -0.04 0.00 -1.51 0.00 0.00 37.83 33.88 1pu3 s LYS 81 CO 0.18 -0.52 0.34 0.15 -0.36 0.00 0.00 175.35 175.14 1pu3 s LYS 82 N 1.55 4.12 -0.12 4.03 1.02 -1.26 -0.54 119.74 128.55 1pu3 s LYS 82 Ca -0.02 0.07 -0.10 0.00 0.02 0.00 0.00 55.97 55.94 1pu3 s LYS 82 Cb -0.17 -3.56 0.04 0.00 -0.52 0.00 0.00 37.83 33.62 1pu3 s LYS 82 CO -0.07 -0.06 0.31 -1.12 -0.92 0.00 0.00 175.35 173.49 1pu3 s SER 83 N 1.15 -0.33 -0.37 2.83 0.01 -0.88 -5.03 113.70 111.08 1pu3 s SER 83 Ca 0.16 0.64 -0.13 0.00 1.31 0.00 0.00 55.95 57.92 1pu3 s SER 83 Cb -0.15 0.61 0.00 0.00 0.21 0.00 0.00 66.02 66.70 1pu3 s SER 83 CO 0.08 -0.13 0.25 -0.89 0.41 0.00 0.00 173.24 172.96 1pu3 s THR 84 N 0.46 5.11 0.11 1.44 2.01 -1.26 0.03 115.64 123.55 1pu3 s THR 84 Ca -0.02 -0.50 -0.21 0.00 0.31 0.00 0.00 61.69 61.26 1pu3 s THR 84 Cb -0.04 -3.74 0.06 0.00 0.01 0.00 0.00 72.50 68.78 1pu3 s THR 84 CO -0.02 -0.15 0.52 0.21 -0.69 0.00 0.00 174.62 174.49 1pu3 s ASN 85 N 1.67 -0.44 1.00 3.53 3.84 -0.23 -4.83 114.94 119.48 1pu3 s ASN 85 Ca 0.05 -0.02 -0.15 0.00 0.21 0.00 0.00 52.86 52.94 1pu3 s ASN 85 Cb -0.18 0.53 0.20 0.00 -0.55 0.00 0.00 41.25 41.25 1pu3 s ASN 85 CO 0.09 -0.86 1.20 -0.54 -2.79 0.00 0.00 177.10 174.21 1pu3 s LYS 86 N -3.34 0.39 -0.08 0.43 1.02 -1.26 -0.06 119.74 116.85 1pu3 s LYS 86 Ca -0.00 -0.07 -0.24 0.00 0.02 0.00 0.00 55.97 55.67 1pu3 s LYS 86 Cb -0.00 -1.79 0.05 0.00 -0.52 0.00 0.00 37.83 35.58 1pu3 s LYS 86 CO -0.09 -2.64 0.56 -0.59 -0.92 0.00 0.00 175.35 171.68 1pu3 s PHE 87 N -3.45 -0.53 -0.22 3.18 -0.12 -1.26 0.90 117.98 116.49 1pu3 s PHE 87 Ca 0.69 1.01 -0.12 0.00 -0.05 0.00 0.00 56.93 58.46 1pu3 s PHE 87 Cb -0.09 0.28 -0.05 0.00 -0.63 0.00 0.00 43.02 42.53 1pu3 s PHE 87 CO 0.54 -0.48 0.22 0.00 -0.05 0.00 0.00 175.22 175.44 1pu3 s VAL 89 N 0.91 3.06 -0.51 0.00 -7.23 0.26 -1.19 120.40 115.69 1pu3 s VAL 89 Ca 0.11 -1.30 -0.22 0.00 -1.81 0.00 0.00 61.98 58.76 1pu3 s VAL 89 Cb -0.13 -2.38 0.04 0.00 0.56 0.00 0.00 36.38 34.47 1pu3 s VAL 89 CO 0.04 0.18 0.79 -0.89 -0.31 0.00 0.00 175.10 174.91 1pu3 s THR 90 N -1.10 4.62 -0.14 5.32 2.01 0.55 -1.51 115.64 125.39 1pu3 s THR 90 Ca 0.18 0.05 -0.16 0.00 0.31 0.00 0.00 61.69 62.07 1pu3 s THR 90 Cb -0.11 -4.40 -0.04 0.00 0.01 0.00 0.00 72.50 67.96 1pu3 s THR 90 CO 0.10 -0.91 0.38 0.00 -0.69 0.00 0.00 174.62 173.50 1pu3 s GLU 92 N 0.48 0.19 -1.82 0.00 2.12 -0.61 -0.55 118.70 118.51 1pu3 s GLU 92 Ca 0.21 0.35 0.00 0.00 0.36 0.00 0.00 54.97 55.89 1pu3 s GLU 92 Cb -0.14 -0.01 0.00 0.00 0.26 0.00 0.00 34.13 34.24 1pu3 s GLU 92 CO 0.07 -0.09 0.00 0.09 -0.54 0.00 0.00 175.26 174.79 1pu3 n ASN 93 N 3.55 -5.88 -0.95 -1.70 3.02 0.85 -1.50 115.26 112.65 1pu3 n ASN 93 Ca -0.19 0.02 -0.12 0.00 -0.03 0.00 0.00 54.58 54.26 1pu3 n ASN 93 Cb 0.56 -4.91 -0.05 0.00 -0.61 0.00 0.00 39.78 34.76 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 -2.95 -0.85 -4.40 3.52 6.02 0.18 -4.90 117.38 114.00 1pu3 n GLN 94 Ca -0.24 0.92 -0.21 0.00 -0.01 0.00 0.00 57.00 57.46 1pu3 n GLN 94 Cb 0.69 -4.95 -0.16 0.00 1.02 0.00 0.00 30.24 26.84 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 -2.46 0.91 -0.36 -1.58 0.00 -0.56 -3.96 121.76 113.74 1pu3 s ALA 95 Ca 0.00 -0.31 -0.27 0.00 0.00 0.00 0.00 51.96 51.38 1pu3 s ALA 95 Cb 0.00 -0.38 -0.05 0.00 0.00 0.00 0.00 23.12 22.69 1pu3 s ALA 95 CO 0.00 0.12 2.20 -2.14 0.00 0.00 0.00 175.76 175.94 1pu3 s PRO 96 N 0.39 2.74 -0.02 0.00 0.02 -1.26 -1.58 135.00 135.29 1pu3 s PRO 96 Ca -0.07 1.61 0.16 0.00 0.02 0.00 0.00 61.00 62.73 1pu3 s PRO 96 Cb -0.11 -4.43 -0.23 0.00 0.02 0.00 0.00 34.50 29.75 1pu3 s PRO 96 CO 0.01 -2.55 0.41 1.33 -0.33 0.00 0.00 177.00 175.87 1pu3 n VAL 97 N 7.76 0.00 -3.92 3.83 0.24 -0.92 -4.01 118.33 121.31 1pu3 n VAL 97 Ca 0.31 -0.32 -0.10 0.00 -2.04 0.00 0.00 64.34 62.18 1pu3 n VAL 97 Cb 0.49 0.30 -0.11 0.00 -1.47 0.00 0.00 33.84 33.05 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 -2.99 0.13 -0.16 6.34 3.76 -1.19 -4.07 115.29 117.12 1pu3 s HIS 98 Ca -0.04 -0.28 -0.06 0.00 -0.15 0.00 0.00 55.06 54.54 1pu3 s HIS 98 Cb 0.11 -0.11 -0.04 0.00 1.11 0.00 0.00 32.58 33.65 1pu3 s HIS 98 CO 0.66 -0.17 0.02 0.12 -0.85 0.00 0.00 174.74 174.52 1pu3 s PHE 99 N -1.07 3.16 -0.08 1.40 5.36 -1.26 -0.33 117.98 125.17 1pu3 s PHE 99 Ca -0.12 -0.05 -0.06 0.00 -0.96 0.00 0.00 56.93 55.74 1pu3 s PHE 99 Cb -0.07 -2.01 -0.02 0.00 -0.34 0.00 0.00 43.02 40.58 1pu3 s PHE 99 CO -0.00 0.11 -0.11 0.28 -1.46 0.00 0.00 175.22 174.04 1pu3 n VAL 100 N 3.41 0.74 0.00 3.12 0.31 -0.34 -4.90 118.33 120.67 1pu3 n VAL 100 Ca -0.17 0.35 0.00 0.00 -0.01 0.00 0.00 64.34 64.51 1pu3 n VAL 100 Cb 0.52 -1.96 0.00 0.00 -0.91 0.00 0.00 33.84 31.50 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 1.64 -0.74 3.90 2.92 0.00 -1.16 -4.99 105.19 106.76 1pu3 n GLY 101 Ca -0.04 -1.02 -0.25 0.00 0.00 0.00 0.00 46.02 44.71 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 5.04 0.00 1.61 -7.23 -1.26 -0.07 120.40 116.49 1pu3 s VAL 102 Ca 0.00 -0.86 0.00 0.00 -1.81 0.00 0.00 61.98 59.31 1pu3 s VAL 102 Cb 0.00 -3.61 0.00 0.00 0.56 0.00 0.00 36.38 33.33 1pu3 s VAL 102 CO 0.00 -0.13 0.00 0.61 -0.31 0.00 0.00 175.10 175.27 1pu3 n GLY 103 N -0.61 2.05 3.68 2.32 0.00 0.26 -4.81 105.19 108.08 1pu3 n GLY 103 Ca -0.08 -0.29 -0.06 0.00 0.00 0.00 0.00 46.02 45.59 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 -0.29 0.00 1.61 1.04 -1.26 -4.54 113.70 110.26 1pu3 s SER 104 Ca 0.00 -0.31 0.26 0.00 0.48 0.00 0.00 55.95 56.38 1pu3 s SER 104 Cb 0.00 0.53 0.67 0.00 0.10 0.00 0.00 66.02 67.32 1pu3 s SER 104 CO 0.00 -0.95 1.53 0.00 0.98 0.00 0.00 173.24 174.80