#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 3.12 0.16 0.03 -1.52 -1.26 -4.80 119.66 115.39 1pu3 s GLN 2 Ca 0.00 -2.77 0.04 0.00 -1.95 0.00 0.00 55.36 50.67 1pu3 s GLN 2 Cb 0.00 -4.01 -0.01 0.00 -0.22 0.00 0.00 33.01 28.76 1pu3 s GLN 2 CO 0.00 -1.23 0.13 -0.40 -0.25 0.00 0.00 175.29 173.54 1pu3 n ASP 3 N 3.22 -0.22 -0.20 5.90 5.75 -1.25 -4.73 116.55 125.02 1pu3 n ASP 3 Ca 0.14 -2.04 -0.06 0.00 -0.01 0.00 0.00 54.79 52.82 1pu3 n ASP 3 Cb 0.40 0.77 0.10 0.00 -1.03 0.00 0.00 41.12 41.35 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 1.49 1.06 -0.38 2.11 -0.00 -1.86 0.28 115.95 118.64 1pu3 h TRP 4 Ca -0.11 -0.13 -0.11 0.00 -0.00 0.00 0.00 58.89 58.54 1pu3 h TRP 4 Cb 0.57 -0.30 -0.01 0.00 -0.00 0.00 0.00 29.16 29.42 1pu3 h TRP 4 CO 0.00 0.89 -0.18 -0.07 -0.00 0.00 0.00 178.44 179.08 1pu3 h LEU 5 N 0.96 0.82 -0.52 0.65 -0.00 -1.97 0.74 115.31 115.98 1pu3 h LEU 5 Ca 0.20 -0.40 -0.15 0.00 -0.00 0.00 0.00 57.88 57.53 1pu3 h LEU 5 Cb 0.39 -0.23 -0.01 0.00 -0.00 0.00 0.00 40.66 40.81 1pu3 h LEU 5 CO 0.01 1.04 -0.41 0.74 -0.00 0.00 0.00 178.44 179.82 1pu3 h THR 6 N 0.60 1.29 -0.65 0.22 2.02 -1.82 -2.74 112.91 111.83 1pu3 h THR 6 Ca 0.09 -1.58 0.00 0.00 0.77 0.00 0.00 66.41 65.68 1pu3 h THR 6 Cb 0.73 1.49 -0.03 0.00 -1.74 0.00 0.00 68.15 68.59 1pu3 h THR 6 CO 0.06 0.51 0.41 0.15 0.37 0.00 0.00 175.52 177.02 1pu3 h PHE 7 N 0.61 0.83 0.68 3.16 3.04 -0.26 -2.95 116.94 122.05 1pu3 h PHE 7 Ca 0.05 0.01 -0.03 0.00 3.98 0.00 0.00 57.97 61.98 1pu3 h PHE 7 Cb 0.96 -0.28 -0.01 0.00 2.56 0.00 0.00 35.95 39.18 1pu3 h PHE 7 CO 0.05 0.54 -0.46 1.96 -2.02 0.00 0.00 178.31 178.38 1pu3 h GLN 8 N 0.88 -1.04 -1.00 1.11 4.20 -0.69 0.73 115.11 119.29 1pu3 h GLN 8 Ca 0.23 0.07 0.23 0.00 0.06 0.00 0.00 58.65 59.25 1pu3 h GLN 8 Cb -0.07 0.24 -0.09 0.00 0.30 0.00 0.00 27.48 27.86 1pu3 h GLN 8 CO -0.05 -0.70 0.64 0.87 -0.67 0.00 0.00 178.83 178.92 1pu3 h LYS 9 N -1.08 0.48 0.00 1.46 1.57 -1.48 0.52 116.57 118.04 1pu3 h LYS 9 Ca -0.09 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.66 1pu3 h LYS 9 Cb 0.88 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 33.08 1pu3 h LYS 9 CO 0.07 0.31 -1.11 1.63 -0.57 0.00 0.00 179.45 179.78 1pu3 n LYS 10 N -4.64 0.44 0.00 3.15 5.02 -1.11 -4.55 118.16 116.47 1pu3 n LYS 10 Ca 0.23 0.02 0.00 0.00 -2.02 0.00 0.00 58.31 56.54 1pu3 n LYS 10 Cb 0.76 -1.66 0.00 0.00 -0.02 0.00 0.00 35.03 34.10 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 -2.24 0.00 -3.45 2.13 8.25 0.23 -4.70 115.22 115.45 1pu3 n HIS 11 Ca 0.01 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 57.04 1pu3 n HIS 11 Cb 0.49 0.00 -0.10 0.00 1.12 0.00 0.00 29.99 31.50 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 -0.84 5.25 0.17 1.59 -1.09 0.17 0.51 121.20 126.96 1pu3 s ILE 12 Ca 0.00 -0.64 0.10 0.00 -2.23 0.00 0.00 60.65 57.88 1pu3 s ILE 12 Cb 0.00 -3.94 -0.04 0.00 -1.58 0.00 0.00 42.46 36.90 1pu3 s ILE 12 CO 0.00 -0.32 -0.22 0.28 -1.23 0.00 0.00 174.94 173.45 1pu3 s THR 13 N 1.72 2.11 -0.93 2.92 -1.32 -0.78 -4.81 115.64 114.56 1pu3 s THR 13 Ca 0.06 -1.92 0.12 0.00 -1.21 0.00 0.00 61.69 58.74 1pu3 s THR 13 Cb -0.19 -1.97 0.36 0.00 -1.51 0.00 0.00 72.50 69.20 1pu3 s THR 13 CO 0.10 -0.15 1.30 -0.46 -2.21 0.00 0.00 174.62 173.20 1pu3 n ASN 14 N 0.42 3.14 -4.02 8.08 0.23 -1.26 -2.94 115.26 118.92 1pu3 n ASN 14 Ca -0.14 -2.11 -0.14 0.00 -0.53 0.00 0.00 54.58 51.66 1pu3 n ASN 14 Cb 0.56 -0.29 -0.12 0.00 -2.08 0.00 0.00 39.78 37.84 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 -1.20 0.46 0.03 5.53 -1.32 -1.26 -5.00 115.64 112.88 1pu3 s THR 15 Ca 0.27 -0.76 -0.27 0.00 -1.21 0.00 0.00 61.69 59.73 1pu3 s THR 15 Cb 0.16 -0.49 -0.17 0.00 -1.51 0.00 0.00 72.50 70.49 1pu3 s THR 15 CO 0.17 -0.21 1.33 0.03 -2.21 0.00 0.00 174.62 173.72 1pu3 h ARG 16 N 5.05 -0.51 -4.51 7.08 2.47 -1.97 -3.35 114.38 118.64 1pu3 h ARG 16 Ca -0.33 0.03 -0.73 0.00 -1.26 0.00 0.00 59.98 57.70 1pu3 h ARG 16 Cb 1.20 0.12 -0.21 0.00 -1.65 0.00 0.00 29.97 29.42 1pu3 h ARG 16 CO 0.44 -0.22 0.54 0.16 0.56 0.00 0.00 179.97 181.46 1pu3 s ASP 17 N -4.90 6.71 0.11 7.04 -4.77 -1.26 -4.71 116.67 114.90 1pu3 s ASP 17 Ca -0.15 -2.36 -0.31 0.00 -3.30 0.00 0.00 52.55 46.43 1pu3 s ASP 17 Cb 0.03 -2.32 -0.09 0.00 -1.09 0.00 0.00 42.92 39.45 1pu3 s ASP 17 CO 0.55 -0.84 1.51 0.54 0.70 0.00 0.00 175.17 177.63 1pu3 s VAL 18 N 1.57 3.03 -1.15 2.11 0.11 -1.26 -4.89 120.40 119.91 1pu3 s VAL 18 Ca 0.27 0.67 -0.22 0.00 -2.93 0.00 0.00 61.98 59.77 1pu3 s VAL 18 Cb -0.07 -3.43 -0.04 0.00 -1.53 0.00 0.00 36.38 31.30 1pu3 s VAL 18 CO -0.09 0.04 1.87 -0.62 -3.33 0.00 0.00 175.10 172.97 1pu3 s ASP 19 N 1.44 5.47 0.17 3.54 2.15 -1.26 -4.80 116.67 123.37 1pu3 s ASP 19 Ca 0.68 -1.65 -0.16 0.00 0.43 0.00 0.00 52.55 51.85 1pu3 s ASP 19 Cb -0.40 -2.58 0.11 0.00 -0.30 0.00 0.00 42.92 39.75 1pu3 s ASP 19 CO 0.31 -2.58 1.68 0.00 -0.17 0.00 0.00 175.17 174.40 1pu3 h ASP 21 N 0.04 0.00 0.00 0.00 3.58 -1.90 0.50 116.42 118.63 1pu3 h ASP 21 Ca 0.20 0.00 -0.32 0.00 0.42 0.00 0.00 57.03 57.32 1pu3 h ASP 21 Cb 0.30 0.00 -0.05 0.00 1.72 0.00 0.00 39.33 41.30 1pu3 h ASP 21 CO -0.39 0.00 -2.05 -3.20 -2.88 0.00 0.00 179.24 170.72 1pu3 n ASN 22 N -3.38 1.82 -0.17 2.28 2.85 -0.95 -4.10 115.26 113.61 1pu3 n ASN 22 Ca -0.01 0.31 -0.10 0.00 -0.11 0.00 0.00 54.58 54.67 1pu3 n ASN 22 Cb 0.25 -0.74 0.00 0.00 1.24 0.00 0.00 39.78 40.53 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 -0.92 1.27 0.00 -1.44 2.04 -0.63 -2.95 117.51 114.88 1pu3 h ILE 23 Ca -0.49 -1.12 0.00 0.00 1.00 0.00 0.00 64.86 64.25 1pu3 h ILE 23 Cb 1.41 1.02 0.00 0.00 -0.74 0.00 0.00 36.82 38.51 1pu3 h ILE 23 CO -0.30 0.39 -0.04 0.18 0.00 0.00 0.00 178.15 178.39 1pu3 n LEU 24 N -4.31 0.07 -0.07 1.44 4.32 0.17 -3.05 117.00 115.58 1pu3 n LEU 24 Ca 0.01 0.47 0.14 0.00 -0.02 0.00 0.00 56.01 56.60 1pu3 n LEU 24 Cb 0.33 -0.47 0.52 0.00 -1.62 0.00 0.00 43.42 42.18 1pu3 n LEU 24 CO 0.43 0.00 0.79 -1.54 -1.22 0.00 0.00 177.39 175.84 1pu3 n SER 25 N -1.53 0.40 -4.82 -1.43 3.41 -1.11 -1.87 113.62 106.67 1pu3 n SER 25 Ca 0.07 -0.28 -0.29 0.00 -0.26 0.00 0.00 58.87 58.10 1pu3 n SER 25 Cb 0.34 -0.08 0.11 0.00 -0.26 0.00 0.00 64.21 64.32 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 -2.71 2.23 -0.29 6.66 -4.23 -1.17 -4.73 115.64 111.39 1pu3 s THR 26 Ca 0.21 0.07 0.25 0.00 -1.18 0.00 0.00 61.69 61.05 1pu3 s THR 26 Cb 0.19 -2.89 0.26 0.00 1.34 0.00 0.00 72.50 71.40 1pu3 s THR 26 CO 0.54 -0.10 1.75 -1.13 -0.54 0.00 0.00 174.62 175.15 1pu3 h ASN 27 N -1.29 0.00 0.97 3.99 -0.73 -1.89 0.18 115.58 116.80 1pu3 h ASN 27 Ca -0.49 0.00 0.00 0.00 1.87 0.00 0.00 56.30 57.68 1pu3 h ASN 27 Cb 1.32 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.91 1pu3 h ASN 27 CO 0.63 0.00 0.00 0.25 -0.37 0.00 0.00 177.43 177.94 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 0.26 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.29 1pu3 h LEU 28 CO 0.00 0.00 -0.22 0.49 -0.34 0.00 0.00 178.44 178.37 1pu3 n PHE 29 N -2.47 0.00 -4.23 1.25 3.72 -0.99 -4.98 117.46 109.76 1pu3 n PHE 29 Ca 0.02 0.00 -0.34 0.00 -0.05 0.00 0.00 57.45 57.09 1pu3 n PHE 29 Cb 0.29 0.00 -0.07 0.00 -0.94 0.00 0.00 39.48 38.76 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 -1.18 -1.33 -3.98 1.38 1.44 0.58 -2.21 115.22 109.93 1pu3 n HIS 30 Ca 0.00 0.52 -0.39 0.00 -2.01 0.00 0.00 57.72 55.83 1pu3 n HIS 30 Cb 0.11 -2.89 0.01 0.00 0.12 0.00 0.00 29.99 27.34 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 -6.68 1.42 0.10 0.00 0.00 -0.94 -4.66 119.74 108.98 1pu3 s LYS 32 Ca 0.34 0.64 -0.31 0.00 0.00 0.00 0.00 55.97 56.63 1pu3 s LYS 32 Cb -0.19 -1.84 -0.13 0.00 0.00 0.00 0.00 37.83 35.67 1pu3 s LYS 32 CO 0.90 -2.08 1.50 -0.44 0.00 0.00 0.00 175.35 175.23 1pu3 h ASP 33 N -1.42 -1.48 -4.06 0.03 5.19 -1.93 -3.43 116.42 109.31 1pu3 h ASP 33 Ca -0.49 0.16 -0.19 0.00 -0.62 0.00 0.00 57.03 55.88 1pu3 h ASP 33 Cb 1.29 0.55 -0.26 0.00 0.18 0.00 0.00 39.33 41.10 1pu3 h ASP 33 CO 0.58 -0.50 -0.61 -0.75 -3.12 0.00 0.00 179.24 174.84 1pu3 s LYS 34 N -5.50 0.18 -0.14 3.56 2.20 -1.26 -1.16 119.74 117.62 1pu3 s LYS 34 Ca -0.15 -0.03 -0.04 0.00 -0.36 0.00 0.00 55.97 55.39 1pu3 s LYS 34 Cb 0.06 0.08 0.05 0.00 -1.51 0.00 0.00 37.83 36.51 1pu3 s LYS 34 CO 0.55 -0.03 0.08 1.21 -0.36 0.00 0.00 175.35 176.80 1pu3 s ASN 35 N -0.32 2.08 -0.40 1.43 2.47 0.91 -4.98 114.94 116.13 1pu3 s ASN 35 Ca -0.04 -0.46 -0.23 0.00 0.42 0.00 0.00 52.86 52.56 1pu3 s ASN 35 Cb -0.03 -0.22 0.02 0.00 -1.45 0.00 0.00 41.25 39.57 1pu3 s ASN 35 CO 0.00 -0.33 0.76 -0.89 -3.72 0.00 0.00 177.10 172.93 1pu3 s THR 36 N 2.15 4.72 0.30 -5.21 2.01 -1.26 -0.83 115.64 117.52 1pu3 s THR 36 Ca 0.03 0.66 -0.03 0.00 0.31 0.00 0.00 61.69 62.66 1pu3 s THR 36 Cb -0.15 -4.24 -0.04 0.00 0.01 0.00 0.00 72.50 68.08 1pu3 s THR 36 CO -0.08 -0.53 0.54 -0.36 -0.69 0.00 0.00 174.62 173.50 1pu3 s PHE 37 N 3.13 3.49 -0.22 4.92 0.40 0.13 -4.70 117.98 125.13 1pu3 s PHE 37 Ca 0.30 0.52 0.00 0.00 -0.60 0.00 0.00 56.93 57.16 1pu3 s PHE 37 Cb -0.13 -2.02 0.03 0.00 0.51 0.00 0.00 43.02 41.41 1pu3 s PHE 37 CO 0.19 0.17 -0.13 0.42 0.70 0.00 0.00 175.22 176.57 1pu3 s ILE 38 N -2.14 2.39 -1.04 0.64 1.01 0.18 -0.51 121.20 121.73 1pu3 s ILE 38 Ca 0.42 -1.07 -0.23 0.00 0.00 0.00 0.00 60.65 59.78 1pu3 s ILE 38 Cb -0.10 -2.15 0.04 0.00 0.01 0.00 0.00 42.46 40.26 1pu3 s ILE 38 CO 0.32 0.33 1.52 -0.47 0.00 0.00 0.00 174.94 176.64 1pu3 s TYR 39 N 1.27 2.50 -0.23 3.97 5.04 0.15 -1.86 117.35 128.19 1pu3 s TYR 39 Ca 0.01 -0.80 -0.34 0.00 -2.44 0.00 0.00 57.07 53.50 1pu3 s TYR 39 Cb -0.15 -4.65 0.15 0.00 0.35 0.00 0.00 41.96 37.66 1pu3 s TYR 39 CO -0.09 -1.91 1.26 0.45 -1.34 0.00 0.00 175.55 173.93 1pu3 s SER 40 N 5.14 -0.11 0.62 4.32 0.15 -1.15 -4.27 113.70 118.41 1pu3 s SER 40 Ca 0.49 0.04 -0.14 0.00 0.70 0.00 0.00 55.95 57.03 1pu3 s SER 40 Cb -0.00 0.10 -0.02 0.00 -1.71 0.00 0.00 66.02 64.39 1pu3 s SER 40 CO -0.07 -0.15 1.06 -0.13 1.20 0.00 0.00 173.24 175.14 1pu3 s ARG 41 N -1.93 3.20 0.48 5.44 1.81 -1.26 -4.38 118.95 122.30 1pu3 s ARG 41 Ca 0.09 1.14 0.14 0.00 -1.72 0.00 0.00 55.73 55.38 1pu3 s ARG 41 Cb -0.01 -2.02 1.14 0.00 -0.45 0.00 0.00 34.95 33.61 1pu3 s ARG 41 CO -0.04 -0.90 2.09 -1.00 -0.68 0.00 0.00 175.30 174.76 1pu3 h PRO 42 N 0.10 0.20 0.23 3.54 0.13 -1.96 -2.95 132.00 131.29 1pu3 h PRO 42 Ca -0.46 -0.01 -0.01 0.00 -0.87 0.00 0.00 66.00 64.65 1pu3 h PRO 42 Cb 1.22 -0.04 0.00 0.00 0.13 0.00 0.00 31.00 32.31 1pu3 h PRO 42 CO 0.57 0.13 -0.11 0.93 -0.23 0.00 0.00 178.00 179.29 1pu3 h GLU 43 N 0.20 -0.30 0.00 0.86 4.39 -1.98 0.38 114.58 118.14 1pu3 h GLU 43 Ca 0.10 0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.82 1pu3 h GLU 43 Cb 0.16 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 28.88 1pu3 h GLU 43 CO -0.02 0.06 0.00 -1.00 -1.16 0.00 0.00 179.01 176.89 1pu3 h PRO 44 N -0.75 0.00 0.09 2.33 0.13 -1.95 0.16 132.00 132.01 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 -1.81 0.28 -0.23 0.00 0.00 178.00 176.30 1pu3 h VAL 45 N 0.00 0.81 0.00 1.56 2.07 -1.34 -3.32 116.25 116.04 1pu3 h VAL 45 Ca 0.00 -2.54 -0.08 0.00 0.82 0.00 0.00 66.70 64.90 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 0.77 -0.37 0.50 0.02 0.00 0.00 177.57 178.49 1pu3 h LYS 46 N 0.05 0.00 0.00 1.57 3.64 0.39 -2.64 116.57 119.59 1pu3 h LYS 46 Ca -0.34 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.02 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 0.37 -0.08 0.00 -2.27 0.00 0.00 179.45 177.58 1pu3 h ALA 47 N 1.63 1.42 -0.57 5.00 0.00 -0.81 -0.61 119.26 125.32 1pu3 h ALA 47 Ca -0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 54.91 54.80 1pu3 h ALA 47 Cb 0.75 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.50 1pu3 h ALA 47 CO 0.05 0.10 0.22 0.82 0.00 0.00 0.00 179.25 180.44 1pu3 h ILE 48 N 0.00 1.21 -0.03 0.00 2.04 -1.58 -2.38 117.51 116.77 1pu3 h ILE 48 Ca -0.00 -0.65 0.00 0.00 1.00 0.00 0.00 64.86 65.21 1pu3 h ILE 48 Cb 0.21 0.53 0.00 0.00 -0.74 0.00 0.00 36.82 36.82 1pu3 h ILE 48 CO 0.01 0.26 -0.03 0.00 0.00 0.00 0.00 178.15 178.39 1pu3 s LYS 50 N -2.03 4.09 0.00 0.00 2.20 -0.37 -0.79 119.74 122.85 1pu3 s LYS 50 Ca 0.28 2.50 0.00 0.00 -0.36 0.00 0.00 55.97 58.39 1pu3 s LYS 50 Cb 0.20 -4.14 0.00 0.00 -1.51 0.00 0.00 37.83 32.38 1pu3 s LYS 50 CO 0.32 -1.00 0.00 0.41 -0.36 0.00 0.00 175.35 174.71 1pu3 n GLY 51 N 4.54 0.48 3.14 5.54 0.00 -1.26 -5.02 105.19 112.61 1pu3 n GLY 51 Ca 0.20 0.00 -0.38 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 -2.02 3.92 -0.15 -0.61 -1.09 0.03 -4.91 121.20 116.37 1pu3 s ILE 52 Ca 0.00 -2.60 -0.27 0.00 -2.23 0.00 0.00 60.65 55.55 1pu3 s ILE 52 Cb 0.00 -3.56 -0.24 0.00 -1.58 0.00 0.00 42.46 37.08 1pu3 s ILE 52 CO 0.00 -0.85 0.67 0.40 -1.23 0.00 0.00 174.94 173.93 1pu3 h ILE 53 N 5.51 1.63 -3.33 2.92 5.03 -1.87 0.59 117.51 127.99 1pu3 h ILE 53 Ca -0.05 -2.29 -0.53 0.00 -0.12 0.00 0.00 64.86 61.88 1pu3 h ILE 53 Cb 0.99 3.15 -0.00 0.00 -3.03 0.00 0.00 36.82 37.93 1pu3 h ILE 53 CO 0.74 0.55 0.50 0.00 -0.68 0.00 0.00 178.15 179.26 1pu3 s ALA 54 N -2.25 3.33 -0.31 1.87 0.00 -1.26 -0.25 121.76 122.89 1pu3 s ALA 54 Ca -0.20 0.77 -0.36 0.00 0.00 0.00 0.00 51.96 52.18 1pu3 s ALA 54 Cb -0.02 -3.40 -0.12 0.00 0.00 0.00 0.00 23.12 19.58 1pu3 s ALA 54 CO 0.66 -0.33 2.11 0.43 0.00 0.00 0.00 175.76 178.62 1pu3 n SER 55 N 3.55 2.29 -3.85 0.00 7.64 -1.23 -4.68 113.62 117.33 1pu3 n SER 55 Ca 0.07 0.55 -0.13 0.00 1.01 0.00 0.00 58.87 60.37 1pu3 n SER 55 Cb 0.47 -1.26 -0.14 0.00 -1.01 0.00 0.00 64.21 62.27 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 5.69 0.01 -0.48 1.43 2.20 0.14 -4.95 119.74 123.78 1pu3 s LYS 56 Ca 1.07 0.05 -0.28 0.00 -0.36 0.00 0.00 55.97 56.45 1pu3 s LYS 56 Cb -0.87 -0.03 0.03 0.00 -1.51 0.00 0.00 37.83 35.45 1pu3 s LYS 56 CO 0.51 -0.03 1.07 -0.80 -0.36 0.00 0.00 175.35 175.74 1pu3 s ASN 57 N 0.19 6.56 -0.11 1.43 0.01 -1.26 0.25 114.94 122.02 1pu3 s ASN 57 Ca -0.02 0.29 -0.02 0.00 -0.71 0.00 0.00 52.86 52.41 1pu3 s ASN 57 Cb -0.02 -2.51 -0.03 0.00 0.41 0.00 0.00 41.25 39.09 1pu3 s ASN 57 CO -0.01 -1.21 -0.04 0.68 -1.51 0.00 0.00 177.10 175.02 1pu3 s VAL 58 N 4.26 3.96 -0.08 1.60 -7.23 0.34 -4.90 120.40 118.35 1pu3 s VAL 58 Ca 0.43 -0.36 -0.13 0.00 -1.81 0.00 0.00 61.98 60.11 1pu3 s VAL 58 Cb -0.08 -2.68 -0.05 0.00 0.56 0.00 0.00 36.38 34.13 1pu3 s VAL 58 CO 0.29 0.56 0.32 -0.22 -0.31 0.00 0.00 175.10 175.74 1pu3 s LEU 59 N -0.39 4.39 0.49 1.32 1.98 -1.26 -0.62 118.68 124.58 1pu3 s LEU 59 Ca 0.06 0.72 -0.21 0.00 -2.89 0.00 0.00 54.13 51.81 1pu3 s LEU 59 Cb -0.12 -2.41 -0.07 0.00 0.66 0.00 0.00 46.19 44.25 1pu3 s LEU 59 CO 0.02 0.27 1.12 0.42 -1.89 0.00 0.00 176.35 176.30 1pu3 s THR 60 N -0.59 3.30 -0.78 3.68 -4.23 -0.96 -4.94 115.64 111.11 1pu3 s THR 60 Ca 0.20 0.89 0.26 0.00 -1.18 0.00 0.00 61.69 61.86 1pu3 s THR 60 Cb -0.15 -3.41 0.15 0.00 1.34 0.00 0.00 72.50 70.44 1pu3 s THR 60 CO 0.08 -0.10 1.58 0.35 -0.54 0.00 0.00 174.62 176.00 1pu3 n THR 61 N -0.81 0.32 -4.10 3.99 -2.24 -1.26 -4.80 114.28 105.38 1pu3 n THR 61 Ca 0.09 -0.19 -0.09 0.00 -2.27 0.00 0.00 64.05 61.59 1pu3 n THR 61 Cb 0.50 -0.28 -0.10 0.00 -2.10 0.00 0.00 70.33 68.35 1pu3 n THR 61 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 1pu3 s SER 62 N -3.94 0.72 0.16 3.42 1.04 -1.26 -5.12 113.70 108.72 1pu3 s SER 62 Ca 0.10 -0.89 -0.22 0.00 0.48 0.00 0.00 55.95 55.42 1pu3 s SER 62 Cb 0.15 0.13 -0.08 0.00 0.10 0.00 0.00 66.02 66.32 1pu3 s SER 62 CO 0.65 -0.47 0.70 -1.61 0.98 0.00 0.00 173.24 173.48 1pu3 s GLU 63 N -3.31 4.35 0.35 4.02 8.01 -1.26 -4.35 118.70 126.50 1pu3 s GLU 63 Ca 0.04 0.93 0.08 0.00 0.01 0.00 0.00 54.97 56.03 1pu3 s GLU 63 Cb 0.03 -3.13 -0.04 0.00 -4.31 0.00 0.00 34.13 26.68 1pu3 s GLU 63 CO -0.06 0.53 0.20 -0.06 0.01 0.00 0.00 175.26 175.88 1pu3 s PHE 64 N -1.26 2.75 -0.72 1.61 0.40 0.18 -4.79 117.98 116.15 1pu3 s PHE 64 Ca 0.36 -0.38 -0.25 0.00 -0.60 0.00 0.00 56.93 56.07 1pu3 s PHE 64 Cb -0.20 -1.73 0.05 0.00 0.51 0.00 0.00 43.02 41.65 1pu3 s PHE 64 CO 0.22 0.26 1.14 0.71 0.70 0.00 0.00 175.22 178.26 1pu3 s TYR 65 N -2.41 2.48 0.10 0.36 2.02 -1.26 -1.83 117.35 116.81 1pu3 s TYR 65 Ca 0.39 -0.33 -0.00 0.00 -0.37 0.00 0.00 57.07 56.76 1pu3 s TYR 65 Cb -0.03 -4.47 -0.04 0.00 -0.40 0.00 0.00 41.96 37.01 1pu3 s TYR 65 CO 0.24 -1.87 0.26 -0.51 -1.57 0.00 0.00 175.55 172.10 1pu3 s LEU 66 N 4.90 4.33 -0.24 -1.29 1.43 0.55 0.33 118.68 128.70 1pu3 s LEU 66 Ca 0.30 0.30 -0.00 0.00 -1.03 0.00 0.00 54.13 53.69 1pu3 s LEU 66 Cb -0.12 -3.01 0.07 0.00 0.03 0.00 0.00 46.19 43.16 1pu3 s LEU 66 CO 0.11 0.11 -0.01 -0.44 0.23 0.00 0.00 176.35 176.36 1pu3 s SER 67 N -2.73 3.65 -0.47 2.29 0.01 0.34 -1.92 113.70 114.87 1pu3 s SER 67 Ca 0.36 -1.17 -0.17 0.00 1.31 0.00 0.00 55.95 56.28 1pu3 s SER 67 Cb -0.12 -1.00 0.05 0.00 0.21 0.00 0.00 66.02 65.16 1pu3 s SER 67 CO 0.28 -0.28 0.47 -0.62 0.41 0.00 0.00 173.24 173.50 1pu3 s ASP 68 N 1.53 6.18 -0.24 2.44 2.15 0.67 0.21 116.67 129.61 1pu3 s ASP 68 Ca -0.02 -1.00 -0.19 0.00 0.43 0.00 0.00 52.55 51.76 1pu3 s ASP 68 Cb -0.18 -2.23 -0.02 0.00 -0.30 0.00 0.00 42.92 40.19 1pu3 s ASP 68 CO -0.09 -0.69 0.58 0.00 -0.17 0.00 0.00 175.17 174.80 1pu3 s ASN 70 N 1.40 2.67 0.33 0.00 0.01 -0.45 -0.07 114.94 118.84 1pu3 s ASN 70 Ca 0.25 -0.68 -0.27 0.00 -0.71 0.00 0.00 52.86 51.45 1pu3 s ASN 70 Cb -0.16 -0.16 -0.09 0.00 0.41 0.00 0.00 41.25 41.25 1pu3 s ASN 70 CO 0.09 0.09 1.04 0.54 -1.51 0.00 0.00 177.10 177.35 1pu3 s VAL 71 N -1.11 3.73 0.00 1.60 0.11 -0.31 -0.08 120.40 124.35 1pu3 s VAL 71 Ca 0.08 1.52 0.00 0.00 -2.93 0.00 0.00 61.98 60.65 1pu3 s VAL 71 Cb -0.10 -3.89 0.00 0.00 -1.53 0.00 0.00 36.38 30.86 1pu3 s VAL 71 CO 0.04 0.20 0.00 0.35 -3.33 0.00 0.00 175.10 172.36 1pu3 n THR 72 N 0.62 0.00 0.43 5.04 -2.24 0.29 -4.84 114.28 113.58 1pu3 n THR 72 Ca 0.02 0.00 0.12 0.00 -2.27 0.00 0.00 64.05 61.92 1pu3 n THR 72 Cb 0.48 0.00 0.17 0.00 -2.10 0.00 0.00 70.33 68.88 1pu3 n THR 72 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 1pu3 h SER 73 N 0.00 0.00 -3.34 3.42 0.02 -1.97 -3.44 113.55 108.24 1pu3 h SER 73 Ca 0.00 -0.10 -0.64 0.00 -0.84 0.00 0.00 61.79 60.21 1pu3 h SER 73 Cb 0.00 0.00 -0.23 0.00 0.14 0.00 0.00 62.40 62.31 1pu3 h SER 73 CO 0.00 0.05 -0.68 -0.13 -1.14 0.00 0.00 176.83 174.94 1pu3 s ARG 74 N -3.21 3.62 0.18 3.45 0.52 -1.26 -5.08 118.95 117.18 1pu3 s ARG 74 Ca 0.06 -0.54 -0.33 0.00 -0.52 0.00 0.00 55.73 54.39 1pu3 s ARG 74 Cb 0.11 -2.93 -0.14 0.00 0.52 0.00 0.00 34.95 32.51 1pu3 s ARG 74 CO 0.71 0.16 1.47 -2.30 0.02 0.00 0.00 175.30 175.37 1pu3 n PRO 75 N 3.76 1.95 -1.20 3.54 -0.02 -1.26 -1.47 135.00 140.30 1pu3 n PRO 75 Ca -0.17 0.70 -0.07 0.00 -2.02 0.00 0.00 63.50 61.94 1pu3 n PRO 75 Cb 0.52 -2.40 -0.03 0.00 -0.02 0.00 0.00 33.50 31.57 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 -2.22 3.38 0.22 0.00 -0.14 -0.54 -4.98 119.74 115.46 1pu3 s LYS 77 Ca 0.00 -0.65 0.09 0.00 -1.36 0.00 0.00 55.97 54.05 1pu3 s LYS 77 Cb 0.00 -2.84 -0.04 0.00 -1.68 0.00 0.00 37.83 33.27 1pu3 s LYS 77 CO 0.00 -0.01 -0.02 0.71 -0.76 0.00 0.00 175.35 175.26 1pu3 s TYR 78 N 0.97 2.73 0.03 3.18 2.02 -1.26 -0.55 117.35 124.46 1pu3 s TYR 78 Ca -0.01 -0.20 0.04 0.00 -0.37 0.00 0.00 57.07 56.53 1pu3 s TYR 78 Cb -0.15 -1.27 -0.02 0.00 -0.40 0.00 0.00 41.96 40.13 1pu3 s TYR 78 CO -0.00 0.57 -0.11 0.21 -1.57 0.00 0.00 175.55 174.65 1pu3 s LYS 79 N -3.29 0.75 0.02 -0.62 2.47 0.89 -4.83 119.74 115.14 1pu3 s LYS 79 Ca 0.29 -0.62 -0.03 0.00 -1.56 0.00 0.00 55.97 54.04 1pu3 s LYS 79 Cb -0.08 -0.70 -0.04 0.00 -1.46 0.00 0.00 37.83 35.55 1pu3 s LYS 79 CO 0.18 0.17 0.22 -1.17 0.16 0.00 0.00 175.35 174.92 1pu3 s LEU 80 N -0.97 4.36 -0.22 5.43 1.98 -1.26 -1.34 118.68 126.66 1pu3 s LEU 80 Ca -0.01 0.40 -0.01 0.00 -2.89 0.00 0.00 54.13 51.62 1pu3 s LEU 80 Cb -0.07 -2.76 0.06 0.00 0.66 0.00 0.00 46.19 44.09 1pu3 s LEU 80 CO 0.01 0.22 0.01 -0.75 -1.89 0.00 0.00 176.35 173.95 1pu3 s LYS 81 N -2.08 1.02 -0.28 1.98 2.20 -0.64 -4.96 119.74 116.98 1pu3 s LYS 81 Ca 0.30 -0.71 -0.25 0.00 -0.36 0.00 0.00 55.97 54.96 1pu3 s LYS 81 Cb -0.13 -2.29 0.00 0.00 -1.51 0.00 0.00 37.83 33.91 1pu3 s LYS 81 CO 0.21 -0.66 0.84 0.15 -0.36 0.00 0.00 175.35 175.53 1pu3 s LYS 82 N 1.66 4.06 -0.07 4.03 1.02 -1.26 -0.24 119.74 128.94 1pu3 s LYS 82 Ca -0.02 0.79 -0.09 0.00 0.02 0.00 0.00 55.97 56.68 1pu3 s LYS 82 Cb -0.18 -3.70 0.02 0.00 -0.52 0.00 0.00 37.83 33.46 1pu3 s LYS 82 CO -0.09 -0.65 0.24 -1.12 -0.92 0.00 0.00 175.35 172.81 1pu3 s SER 83 N 1.51 -0.22 -0.34 2.83 0.01 -0.81 -5.01 113.70 111.67 1pu3 s SER 83 Ca 0.35 0.37 -0.10 0.00 1.31 0.00 0.00 55.95 57.88 1pu3 s SER 83 Cb -0.14 0.45 0.01 0.00 0.21 0.00 0.00 66.02 66.55 1pu3 s SER 83 CO 0.11 -0.15 0.17 -0.89 0.41 0.00 0.00 173.24 172.89 1pu3 s THR 84 N -0.19 4.55 0.10 1.44 2.01 -1.26 -0.33 115.64 121.96 1pu3 s THR 84 Ca -0.03 -0.64 -0.15 0.00 0.31 0.00 0.00 61.69 61.17 1pu3 s THR 84 Cb -0.03 -3.43 0.03 0.00 0.01 0.00 0.00 72.50 69.09 1pu3 s THR 84 CO 0.01 -0.08 0.37 0.21 -0.69 0.00 0.00 174.62 174.44 1pu3 s ASN 85 N 1.58 -0.19 1.01 3.53 3.84 -0.76 -4.86 114.94 119.08 1pu3 s ASN 85 Ca 0.03 -0.30 -0.15 0.00 0.21 0.00 0.00 52.86 52.66 1pu3 s ASN 85 Cb -0.18 0.44 0.19 0.00 -0.55 0.00 0.00 41.25 41.15 1pu3 s ASN 85 CO 0.06 -0.79 1.15 -0.54 -2.79 0.00 0.00 177.10 174.19 1pu3 s LYS 86 N -3.51 0.36 -0.04 0.43 1.02 -1.26 -0.65 119.74 116.09 1pu3 s LYS 86 Ca 0.01 0.14 -0.21 0.00 0.02 0.00 0.00 55.97 55.93 1pu3 s LYS 86 Cb 0.02 -1.76 0.04 0.00 -0.52 0.00 0.00 37.83 35.61 1pu3 s LYS 86 CO -0.10 -2.69 0.46 -0.59 -0.92 0.00 0.00 175.35 171.50 1pu3 s PHE 87 N -3.25 -0.38 -0.20 3.18 -0.12 -1.26 0.51 117.98 116.45 1pu3 s PHE 87 Ca 0.67 0.66 -0.14 0.00 -0.05 0.00 0.00 56.93 58.07 1pu3 s PHE 87 Cb -0.13 0.22 -0.04 0.00 -0.63 0.00 0.00 43.02 42.44 1pu3 s PHE 87 CO 0.55 -0.46 0.32 0.00 -0.05 0.00 0.00 175.22 175.58 1pu3 s VAL 89 N 1.11 2.25 -0.53 0.00 -7.23 0.21 -1.42 120.40 114.79 1pu3 s VAL 89 Ca 0.16 -1.14 -0.27 0.00 -1.81 0.00 0.00 61.98 58.92 1pu3 s VAL 89 Cb -0.14 -1.83 0.03 0.00 0.56 0.00 0.00 36.38 35.01 1pu3 s VAL 89 CO 0.06 0.51 1.07 -0.89 -0.31 0.00 0.00 175.10 175.55 1pu3 s THR 90 N -0.70 4.23 -0.21 5.32 2.01 0.69 -0.51 115.64 126.47 1pu3 s THR 90 Ca 0.11 0.78 -0.15 0.00 0.31 0.00 0.00 61.69 62.74 1pu3 s THR 90 Cb -0.10 -4.61 -0.04 0.00 0.01 0.00 0.00 72.50 67.76 1pu3 s THR 90 CO 0.00 -1.13 0.35 0.00 -0.69 0.00 0.00 174.62 173.15 1pu3 s GLU 92 N 1.28 0.10 -1.57 0.00 2.12 -0.44 -0.69 118.70 119.50 1pu3 s GLU 92 Ca 0.17 0.29 -0.04 0.00 0.36 0.00 0.00 54.97 55.75 1pu3 s GLU 92 Cb -0.14 -0.11 0.01 0.00 0.26 0.00 0.00 34.13 34.15 1pu3 s GLU 92 CO 0.07 -0.12 0.47 0.09 -0.54 0.00 0.00 175.26 175.24 1pu3 n ASN 93 N 3.83 -5.86 -1.11 -1.70 3.02 0.65 -1.84 115.26 112.26 1pu3 n ASN 93 Ca -0.22 -0.23 -0.13 0.00 -0.03 0.00 0.00 54.58 53.97 1pu3 n ASN 93 Cb 0.54 -4.77 -0.04 0.00 -0.61 0.00 0.00 39.78 34.90 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 -3.80 -0.94 -4.03 3.52 6.02 0.20 -4.88 117.38 113.48 1pu3 n GLN 94 Ca -0.13 0.89 -0.16 0.00 -0.01 0.00 0.00 57.00 57.59 1pu3 n GLN 94 Cb 0.63 -4.98 -0.15 0.00 1.02 0.00 0.00 30.24 26.76 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 -2.52 0.31 -0.32 -1.58 0.00 -0.77 -3.69 121.76 113.19 1pu3 s ALA 95 Ca 0.00 -0.05 -0.28 0.00 0.00 0.00 0.00 51.96 51.64 1pu3 s ALA 95 Cb 0.00 -0.16 -0.04 0.00 0.00 0.00 0.00 23.12 22.92 1pu3 s ALA 95 CO 0.00 0.03 2.11 -2.14 0.00 0.00 0.00 175.76 175.76 1pu3 s PRO 96 N 0.30 2.97 -0.02 0.00 0.02 -1.26 -1.32 135.00 135.69 1pu3 s PRO 96 Ca -0.03 1.65 0.12 0.00 0.02 0.00 0.00 61.00 62.77 1pu3 s PRO 96 Cb -0.06 -4.36 -0.19 0.00 0.02 0.00 0.00 34.50 29.91 1pu3 s PRO 96 CO -0.01 -2.29 0.28 1.33 -0.33 0.00 0.00 177.00 175.99 1pu3 n VAL 97 N 7.67 0.00 -4.00 3.83 0.24 -0.53 -3.91 118.33 121.63 1pu3 n VAL 97 Ca 0.28 -0.28 -0.11 0.00 -2.04 0.00 0.00 64.34 62.19 1pu3 n VAL 97 Cb 0.48 0.25 -0.12 0.00 -1.47 0.00 0.00 33.84 32.97 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 -2.84 0.35 -0.24 6.34 3.76 -1.19 -3.85 115.29 117.62 1pu3 s HIS 98 Ca -0.04 -0.41 -0.06 0.00 -0.15 0.00 0.00 55.06 54.40 1pu3 s HIS 98 Cb 0.08 -0.23 -0.02 0.00 1.11 0.00 0.00 32.58 33.52 1pu3 s HIS 98 CO 0.52 -0.12 0.03 0.12 -0.85 0.00 0.00 174.74 174.44 1pu3 s PHE 99 N -1.12 3.04 -0.06 1.40 5.36 -1.26 -0.22 117.98 125.12 1pu3 s PHE 99 Ca -0.11 -0.60 -0.00 0.00 -0.96 0.00 0.00 56.93 55.26 1pu3 s PHE 99 Cb -0.08 -2.19 -0.00 0.00 -0.34 0.00 0.00 43.02 40.41 1pu3 s PHE 99 CO -0.00 -0.43 -0.00 0.28 -1.46 0.00 0.00 175.22 173.61 1pu3 h VAL 100 N 5.60 0.00 0.00 3.12 2.07 -1.58 -3.48 116.25 121.99 1pu3 h VAL 100 Ca -0.39 -0.58 0.00 0.00 0.82 0.00 0.00 66.70 66.54 1pu3 h VAL 100 Cb 1.17 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.94 1pu3 h VAL 100 CO 0.59 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.79 1pu3 n GLY 101 N 1.87 1.08 3.88 2.17 0.00 -1.14 -4.99 105.19 108.07 1pu3 n GLY 101 Ca -0.00 -0.90 -0.30 0.00 0.00 0.00 0.00 46.02 44.82 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 4.85 0.00 1.61 -7.23 -1.26 0.39 120.40 116.76 1pu3 s VAL 102 Ca 0.00 0.49 0.00 0.00 -1.81 0.00 0.00 61.98 60.66 1pu3 s VAL 102 Cb 0.00 -3.71 0.00 0.00 0.56 0.00 0.00 36.38 33.23 1pu3 s VAL 102 CO 0.00 -0.40 0.00 0.61 -0.31 0.00 0.00 175.10 175.00 1pu3 n GLY 103 N -1.02 2.10 3.83 2.32 0.00 0.18 -4.84 105.19 107.75 1pu3 n GLY 103 Ca 0.01 -0.60 -0.07 0.00 0.00 0.00 0.00 46.02 45.36 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 -0.03 0.00 1.61 0.15 -1.26 -4.60 113.70 109.57 1pu3 s SER 104 Ca 0.00 -0.97 0.28 0.00 0.70 0.00 0.00 55.95 55.95 1pu3 s SER 104 Cb 0.00 0.76 0.97 0.00 -1.71 0.00 0.00 66.02 66.04 1pu3 s SER 104 CO 0.00 -1.49 1.70 0.00 1.20 0.00 0.00 173.24 174.65