#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 4.42 0.00 0.03 -0.21 -1.26 -4.94 119.66 117.70 1pu3 s GLN 2 Ca 0.00 0.94 0.00 0.00 0.02 0.00 0.00 55.36 56.32 1pu3 s GLN 2 Cb 0.00 -3.33 0.00 0.00 1.00 0.00 0.00 33.01 30.68 1pu3 s GLN 2 CO 0.00 0.38 0.00 -0.40 -2.12 0.00 0.00 175.29 173.15 1pu3 n ASP 3 N 2.53 0.07 -0.15 5.90 5.75 -1.26 -4.97 116.55 124.42 1pu3 n ASP 3 Ca -0.05 -0.53 -0.03 0.00 -0.01 0.00 0.00 54.79 54.17 1pu3 n ASP 3 Cb 0.50 0.00 0.06 0.00 -1.03 0.00 0.00 41.12 40.65 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 0.53 0.28 0.00 2.11 -0.00 -1.84 0.51 115.95 117.53 1pu3 h TRP 4 Ca 0.00 0.02 -0.09 0.00 -0.00 0.00 0.00 58.89 58.83 1pu3 h TRP 4 Cb 0.00 -0.05 -0.01 0.00 -0.00 0.00 0.00 29.16 29.10 1pu3 h TRP 4 CO 0.00 0.08 -0.41 -0.07 -0.00 0.00 0.00 178.44 178.05 1pu3 h LEU 5 N 0.32 0.00 0.09 0.65 4.07 -1.97 0.28 115.31 118.76 1pu3 h LEU 5 Ca 0.23 0.00 -0.28 0.00 0.08 0.00 0.00 57.88 57.91 1pu3 h LEU 5 Cb 0.25 0.00 0.01 0.00 1.08 0.00 0.00 40.66 42.00 1pu3 h LEU 5 CO -0.24 0.41 -1.22 0.74 -1.08 0.00 0.00 178.44 177.04 1pu3 h THR 6 N 0.00 1.41 -0.55 0.22 2.02 -1.80 -3.18 112.91 111.04 1pu3 h THR 6 Ca -0.00 -2.80 0.02 0.00 0.77 0.00 0.00 66.41 64.40 1pu3 h THR 6 Cb 0.91 2.82 -0.03 0.00 -1.74 0.00 0.00 68.15 70.11 1pu3 h THR 6 CO 0.05 0.83 0.34 0.15 0.37 0.00 0.00 175.52 177.26 1pu3 h PHE 7 N 0.15 0.64 0.18 3.16 3.04 0.49 -2.87 116.94 121.74 1pu3 h PHE 7 Ca -0.15 0.02 0.01 0.00 3.98 0.00 0.00 57.97 61.83 1pu3 h PHE 7 Cb 1.92 -0.21 -0.04 0.00 2.56 0.00 0.00 35.95 40.18 1pu3 h PHE 7 CO 0.08 0.37 -0.49 1.96 -2.02 0.00 0.00 178.31 178.21 1pu3 h GLN 8 N 0.68 -0.74 -0.73 1.11 4.20 -1.01 0.56 115.11 119.18 1pu3 h GLN 8 Ca 0.22 0.05 0.18 0.00 0.06 0.00 0.00 58.65 59.16 1pu3 h GLN 8 Cb 0.00 0.17 -0.04 0.00 0.30 0.00 0.00 27.48 27.91 1pu3 h GLN 8 CO -0.09 -0.49 0.51 0.87 -0.67 0.00 0.00 178.83 178.96 1pu3 h LYS 9 N -0.77 0.16 0.00 1.46 1.57 -1.51 0.59 116.57 118.08 1pu3 h LYS 9 Ca -0.01 -0.01 -0.17 0.00 -1.87 0.00 0.00 60.65 58.59 1pu3 h LYS 9 Cb 0.76 -0.04 -0.03 0.00 0.08 0.00 0.00 32.23 33.00 1pu3 h LYS 9 CO -0.24 0.11 -1.51 1.63 -0.57 0.00 0.00 179.45 178.87 1pu3 n LYS 10 N -4.40 0.63 0.00 3.15 5.02 -0.87 -4.58 118.16 117.11 1pu3 n LYS 10 Ca 0.14 0.18 0.00 0.00 -2.02 0.00 0.00 58.31 56.62 1pu3 n LYS 10 Cb 0.68 -1.77 0.00 0.00 -0.02 0.00 0.00 35.03 33.92 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 -2.84 0.00 -3.83 2.13 8.25 0.13 -4.67 115.22 114.39 1pu3 n HIS 11 Ca -0.11 0.00 -0.36 0.00 -0.26 0.00 0.00 57.72 56.99 1pu3 n HIS 11 Cb 0.84 0.00 -0.13 0.00 1.12 0.00 0.00 29.99 31.82 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 -0.15 3.83 0.13 1.59 1.01 0.20 0.46 121.20 128.27 1pu3 s ILE 12 Ca 0.00 -0.34 0.03 0.00 0.00 0.00 0.00 60.65 60.34 1pu3 s ILE 12 Cb 0.00 -2.77 -0.04 0.00 0.01 0.00 0.00 42.46 39.65 1pu3 s ILE 12 CO 0.00 0.38 -0.08 0.28 0.00 0.00 0.00 174.94 175.52 1pu3 s THR 13 N 1.55 0.94 -0.19 2.92 -1.32 -0.44 -4.73 115.64 114.36 1pu3 s THR 13 Ca 0.06 -2.00 0.14 0.00 -1.21 0.00 0.00 61.69 58.68 1pu3 s THR 13 Cb -0.15 -1.80 0.29 0.00 -1.51 0.00 0.00 72.50 69.34 1pu3 s THR 13 CO 0.00 -0.78 1.19 -0.46 -2.21 0.00 0.00 174.62 172.36 1pu3 n ASN 14 N -0.13 2.68 -3.89 8.08 6.94 -1.26 -2.71 115.26 124.97 1pu3 n ASN 14 Ca -0.11 -2.76 -0.11 0.00 -0.02 0.00 0.00 54.58 51.58 1pu3 n ASN 14 Cb 0.61 -0.35 -0.13 0.00 -2.36 0.00 0.00 39.78 37.55 1pu3 n ASN 14 CO 0.00 0.00 0.00 0.28 -1.03 0.00 0.00 177.26 176.51 1pu3 s THR 15 N -2.33 0.03 0.10 5.53 -1.32 -1.26 -5.04 115.64 111.36 1pu3 s THR 15 Ca 0.27 -0.27 -0.17 0.00 -1.21 0.00 0.00 61.69 60.32 1pu3 s THR 15 Cb 0.22 -0.13 -0.06 0.00 -1.51 0.00 0.00 72.50 71.03 1pu3 s THR 15 CO 0.05 -0.15 1.52 0.03 -2.21 0.00 0.00 174.62 173.87 1pu3 h ARG 16 N 5.63 0.57 -4.04 7.08 2.47 -1.96 -3.29 114.38 120.84 1pu3 h ARG 16 Ca -0.27 -0.20 -0.77 0.00 -1.26 0.00 0.00 59.98 57.49 1pu3 h ARG 16 Cb 1.21 -0.04 -0.24 0.00 -1.65 0.00 0.00 29.97 29.24 1pu3 h ARG 16 CO 0.46 0.73 0.31 0.16 0.56 0.00 0.00 179.97 182.20 1pu3 s ASP 17 N -6.11 6.82 0.21 7.04 -4.77 -1.26 -4.72 116.67 113.87 1pu3 s ASP 17 Ca -0.13 -2.70 -0.30 0.00 -3.30 0.00 0.00 52.55 46.11 1pu3 s ASP 17 Cb 0.09 -2.25 -0.10 0.00 -1.09 0.00 0.00 42.92 39.57 1pu3 s ASP 17 CO 0.77 -0.63 1.44 0.54 0.70 0.00 0.00 175.17 177.99 1pu3 s VAL 18 N 0.48 2.82 -1.37 2.11 0.11 -1.24 -4.88 120.40 118.43 1pu3 s VAL 18 Ca 0.23 0.65 -0.13 0.00 -2.93 0.00 0.00 61.98 59.80 1pu3 s VAL 18 Cb -0.09 -3.42 -0.04 0.00 -1.53 0.00 0.00 36.38 31.31 1pu3 s VAL 18 CO -0.09 0.09 2.43 -0.67 -3.33 0.00 0.00 175.10 173.53 1pu3 n ASP 19 N 2.91 5.50 0.04 3.54 2.03 -1.26 -4.65 116.55 124.66 1pu3 n ASP 19 Ca 0.09 -2.67 0.21 0.00 0.52 0.00 0.00 54.79 52.94 1pu3 n ASP 19 Cb 0.41 -1.49 0.73 0.00 -0.72 0.00 0.00 41.12 40.05 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 0.00 0.58 0.00 0.00 1.82 -1.89 0.13 116.42 117.07 1pu3 h ASP 21 Ca 0.24 0.11 -0.38 0.00 -0.39 0.00 0.00 57.03 56.61 1pu3 h ASP 21 Cb 1.12 0.02 -0.06 0.00 0.68 0.00 0.00 39.33 41.09 1pu3 h ASP 21 CO -0.00 0.18 -2.09 -3.20 -1.61 0.00 0.00 179.24 172.52 1pu3 n ASN 22 N -4.87 1.92 -0.25 2.28 5.15 -0.83 -4.31 115.26 114.35 1pu3 n ASN 22 Ca 0.21 0.37 0.01 0.00 -0.60 0.00 0.00 54.58 54.57 1pu3 n ASN 22 Cb 0.55 -0.87 0.13 0.00 -0.53 0.00 0.00 39.78 39.06 1pu3 n ASN 22 CO 0.00 0.00 0.00 0.40 1.40 0.00 0.00 177.26 179.06 1pu3 h ILE 23 N -1.00 0.88 0.00 -1.44 2.04 -1.12 -0.07 117.51 116.80 1pu3 h ILE 23 Ca -0.58 -0.22 0.00 0.00 1.00 0.00 0.00 64.86 65.07 1pu3 h ILE 23 Cb 1.50 0.19 0.00 0.00 -0.74 0.00 0.00 36.82 37.77 1pu3 h ILE 23 CO -0.35 0.12 0.00 0.18 0.00 0.00 0.00 178.15 178.10 1pu3 n LEU 24 N -4.84 0.08 -0.44 1.44 4.77 0.44 -2.76 117.00 115.69 1pu3 n LEU 24 Ca 0.11 0.51 0.10 0.00 -0.03 0.00 0.00 56.01 56.70 1pu3 n LEU 24 Cb 0.25 -0.49 0.41 0.00 -2.33 0.00 0.00 43.42 41.26 1pu3 n LEU 24 CO 0.26 -0.09 0.79 -1.20 -1.33 0.00 0.00 177.39 175.81 1pu3 n SER 25 N -1.58 1.33 -3.97 -1.43 7.64 -0.04 0.06 113.62 115.63 1pu3 n SER 25 Ca 0.06 -1.65 -0.30 0.00 1.01 0.00 0.00 58.87 57.98 1pu3 n SER 25 Cb 0.30 -0.08 0.21 0.00 -1.01 0.00 0.00 64.21 63.62 1pu3 n SER 25 CO 0.00 0.00 0.00 0.42 -3.01 0.00 0.00 175.04 172.45 1pu3 s THR 26 N -1.83 1.91 -1.67 0.44 -4.23 -1.11 -4.74 115.64 104.40 1pu3 s THR 26 Ca 0.31 0.00 0.29 0.00 -1.18 0.00 0.00 61.69 61.11 1pu3 s THR 26 Cb 0.16 -2.90 0.47 0.00 1.34 0.00 0.00 72.50 71.58 1pu3 s THR 26 CO 0.25 0.00 1.88 -3.20 -0.54 0.00 0.00 174.62 173.01 1pu3 n ASN 27 N -4.03 0.46 -0.03 3.99 2.85 -1.26 -0.46 115.26 116.78 1pu3 n ASN 27 Ca 0.16 -0.59 -0.12 0.00 -0.11 0.00 0.00 54.58 53.92 1pu3 n ASN 27 Cb 0.59 -0.08 0.01 0.00 1.24 0.00 0.00 39.78 41.55 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 0.57 0.78 0.00 1.20 5.85 -1.91 -3.40 115.31 118.40 1pu3 h LEU 28 Ca 0.00 -0.41 -0.06 0.00 0.84 0.00 0.00 57.88 58.24 1pu3 h LEU 28 Cb 0.35 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.14 1pu3 h LEU 28 CO 0.00 1.17 -1.04 0.49 -0.34 0.00 0.00 178.44 178.72 1pu3 n PHE 29 N -3.98 0.00 -3.12 1.25 3.72 -1.21 -5.06 117.46 109.05 1pu3 n PHE 29 Ca -0.04 0.00 -0.14 0.00 -0.05 0.00 0.00 57.45 57.23 1pu3 n PHE 29 Cb 0.61 -0.16 0.07 0.00 -0.94 0.00 0.00 39.48 39.07 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 -3.31 -2.00 -3.70 1.38 -0.00 0.40 -3.91 115.22 104.08 1pu3 n HIS 30 Ca -0.08 0.77 -0.27 0.00 0.46 0.00 0.00 57.72 58.61 1pu3 n HIS 30 Cb 0.47 -4.30 0.01 0.00 -0.12 0.00 0.00 29.99 26.05 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 -4.35 1.83 0.17 0.00 -2.85 -1.25 -4.68 119.74 108.62 1pu3 s LYS 32 Ca 0.08 0.49 -0.15 0.00 -1.00 0.00 0.00 55.97 55.39 1pu3 s LYS 32 Cb -0.01 -1.90 0.14 0.00 -2.06 0.00 0.00 37.83 34.00 1pu3 s LYS 32 CO 0.89 -1.76 1.71 0.22 0.10 0.00 0.00 175.35 176.50 1pu3 h ASP 33 N -1.19 -0.08 -4.78 0.03 3.58 -1.94 -3.42 116.42 108.61 1pu3 h ASP 33 Ca -0.48 0.09 0.00 0.00 0.42 0.00 0.00 57.03 57.06 1pu3 h ASP 33 Cb 1.29 0.14 -0.18 0.00 1.72 0.00 0.00 39.33 42.31 1pu3 h ASP 33 CO 0.61 -0.01 0.31 -1.59 -2.88 0.00 0.00 179.24 175.68 1pu3 s LYS 34 N -6.16 0.99 -0.17 0.28 0.00 -1.26 -0.97 119.74 112.45 1pu3 s LYS 34 Ca -0.13 -0.02 -0.08 0.00 0.00 0.00 0.00 55.97 55.74 1pu3 s LYS 34 Cb 0.14 0.46 0.07 0.00 0.00 0.00 0.00 37.83 38.51 1pu3 s LYS 34 CO 0.72 -0.36 0.40 1.21 0.00 0.00 0.00 175.35 177.31 1pu3 s ASN 35 N -1.73 -0.37 -0.22 0.03 2.47 0.73 -5.00 114.94 110.86 1pu3 s ASN 35 Ca -0.04 0.90 -0.17 0.00 0.42 0.00 0.00 52.86 53.96 1pu3 s ASN 35 Cb -0.00 0.94 -0.03 0.00 -1.45 0.00 0.00 41.25 40.71 1pu3 s ASN 35 CO 0.00 -0.21 0.47 -0.89 -3.72 0.00 0.00 177.10 172.75 1pu3 s THR 36 N 1.86 5.13 0.25 -5.21 2.01 -1.26 -1.12 115.64 117.30 1pu3 s THR 36 Ca -0.06 0.83 0.05 0.00 0.31 0.00 0.00 61.69 62.83 1pu3 s THR 36 Cb -0.10 -3.79 -0.03 0.00 0.01 0.00 0.00 72.50 68.59 1pu3 s THR 36 CO -0.12 0.18 0.34 -0.36 -0.69 0.00 0.00 174.62 173.97 1pu3 s PHE 37 N 1.70 3.39 -0.22 4.92 0.40 0.12 -4.65 117.98 123.63 1pu3 s PHE 37 Ca 0.21 -0.04 0.01 0.00 -0.60 0.00 0.00 56.93 56.51 1pu3 s PHE 37 Cb -0.15 -1.56 0.03 0.00 0.51 0.00 0.00 43.02 41.85 1pu3 s PHE 37 CO 0.09 0.44 -0.14 0.42 0.70 0.00 0.00 175.22 176.73 1pu3 s ILE 38 N -2.01 2.32 -1.21 0.64 1.01 0.17 -0.28 121.20 121.86 1pu3 s ILE 38 Ca 0.34 -1.15 -0.20 0.00 0.00 0.00 0.00 60.65 59.64 1pu3 s ILE 38 Cb -0.09 -2.15 0.03 0.00 0.01 0.00 0.00 42.46 40.27 1pu3 s ILE 38 CO 0.28 0.29 1.73 -0.47 0.00 0.00 0.00 174.94 176.78 1pu3 s TYR 39 N 1.25 2.52 -0.25 3.97 5.04 0.19 -1.33 117.35 128.74 1pu3 s TYR 39 Ca -0.00 -0.97 -0.26 0.00 -2.44 0.00 0.00 57.07 53.40 1pu3 s TYR 39 Cb -0.16 -4.57 0.11 0.00 0.35 0.00 0.00 41.96 37.70 1pu3 s TYR 39 CO -0.08 -1.71 0.97 -1.12 -1.34 0.00 0.00 175.55 172.26 1pu3 s SER 40 N 5.00 -0.49 0.81 4.32 0.01 -1.10 -4.29 113.70 117.97 1pu3 s SER 40 Ca 0.56 0.87 -0.11 0.00 1.31 0.00 0.00 55.95 58.58 1pu3 s SER 40 Cb 0.02 0.86 0.09 0.00 0.21 0.00 0.00 66.02 67.19 1pu3 s SER 40 CO 0.05 -0.21 1.13 -0.13 0.41 0.00 0.00 173.24 174.49 1pu3 s ARG 41 N -0.01 1.80 0.56 12.44 1.81 -1.26 -4.20 118.95 130.09 1pu3 s ARG 41 Ca 0.01 1.40 0.25 0.00 -1.72 0.00 0.00 55.73 55.67 1pu3 s ARG 41 Cb -0.04 -1.83 1.57 0.00 -0.45 0.00 0.00 34.95 34.20 1pu3 s ARG 41 CO -0.03 -2.02 2.17 -1.00 -0.68 0.00 0.00 175.30 173.73 1pu3 h PRO 42 N -1.24 0.00 0.69 3.54 0.13 -1.96 -2.96 132.00 130.20 1pu3 h PRO 42 Ca -0.44 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.66 1pu3 h PRO 42 Cb 1.25 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.39 1pu3 h PRO 42 CO 0.47 0.00 -0.33 0.93 -0.23 0.00 0.00 178.00 178.85 1pu3 h GLU 43 N 0.00 -0.89 0.00 0.86 5.08 -1.98 0.12 114.58 117.77 1pu3 h GLU 43 Ca 0.04 0.06 -0.00 0.00 -1.00 0.00 0.00 59.36 58.46 1pu3 h GLU 43 Cb 0.20 0.20 -0.00 0.00 0.50 0.00 0.00 28.75 29.65 1pu3 h GLU 43 CO -0.00 -0.58 -0.02 -1.00 -1.00 0.00 0.00 179.01 176.41 1pu3 h PRO 44 N -1.22 0.00 0.05 2.33 0.13 -1.93 -0.97 132.00 130.40 1pu3 h PRO 44 Ca -0.09 0.00 -0.30 0.00 -0.87 0.00 0.00 66.00 64.73 1pu3 h PRO 44 Cb 0.72 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.82 1pu3 h PRO 44 CO 0.15 0.02 -1.65 0.28 -0.23 0.00 0.00 178.00 176.57 1pu3 h VAL 45 N 0.00 0.96 -0.01 1.56 2.07 -1.46 -3.27 116.25 116.10 1pu3 h VAL 45 Ca -0.00 -2.73 -0.11 0.00 0.82 0.00 0.00 66.70 64.69 1pu3 h VAL 45 Cb 0.27 2.56 -0.01 0.00 -1.52 0.00 0.00 31.29 32.59 1pu3 h VAL 45 CO 0.00 0.69 -0.49 0.50 0.02 0.00 0.00 177.57 178.29 1pu3 h LYS 46 N 0.03 0.02 0.00 1.57 3.64 -0.35 -2.65 116.57 118.83 1pu3 h LYS 46 Ca -0.27 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.09 1pu3 h LYS 46 Cb 1.99 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.82 1pu3 h LYS 46 CO 0.11 0.51 0.00 0.00 -2.27 0.00 0.00 179.45 177.80 1pu3 h ALA 47 N 1.49 1.00 -0.25 5.00 0.00 -1.24 -1.47 119.26 123.79 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 0.88 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.66 1pu3 h ALA 47 CO 0.07 0.00 -0.18 0.82 0.00 0.00 0.00 179.25 179.96 1pu3 h ILE 48 N 0.00 1.24 -0.63 0.00 2.04 -1.53 -2.71 117.51 115.91 1pu3 h ILE 48 Ca 0.00 -1.08 0.00 0.00 1.00 0.00 0.00 64.86 64.78 1pu3 h ILE 48 Cb 0.30 1.24 0.00 0.00 -0.74 0.00 0.00 36.82 37.62 1pu3 h ILE 48 CO 0.00 0.34 0.00 0.00 0.00 0.00 0.00 178.15 178.49 1pu3 s LYS 50 N -1.85 2.77 0.00 0.00 2.20 -1.02 -1.06 119.74 120.78 1pu3 s LYS 50 Ca 0.50 1.70 0.00 0.00 -0.36 0.00 0.00 55.97 57.81 1pu3 s LYS 50 Cb 0.33 -4.43 0.00 0.00 -1.51 0.00 0.00 37.83 32.22 1pu3 s LYS 50 CO 0.24 -2.51 0.00 0.41 -0.36 0.00 0.00 175.35 173.13 1pu3 n GLY 51 N 5.81 0.50 3.29 5.54 0.00 -1.26 -5.04 105.19 114.03 1pu3 n GLY 51 Ca 0.31 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.88 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 5.14 -0.07 -0.61 -1.09 -0.23 -4.88 121.20 117.47 1pu3 s ILE 52 Ca 0.00 -2.16 -0.16 0.00 -2.23 0.00 0.00 60.65 56.10 1pu3 s ILE 52 Cb 0.00 -4.24 -0.30 0.00 -1.58 0.00 0.00 42.46 36.34 1pu3 s ILE 52 CO 0.00 -0.94 0.69 0.40 -1.23 0.00 0.00 174.94 173.86 1pu3 h ILE 53 N 5.31 1.12 -3.57 2.92 5.03 -1.85 0.31 117.51 126.79 1pu3 h ILE 53 Ca -0.06 -2.48 -0.52 0.00 -0.12 0.00 0.00 64.86 61.68 1pu3 h ILE 53 Cb 1.05 2.85 -0.03 0.00 -3.03 0.00 0.00 36.82 37.67 1pu3 h ILE 53 CO 0.85 0.75 0.27 0.00 -0.68 0.00 0.00 178.15 179.34 1pu3 s ALA 54 N -2.50 3.34 -0.40 1.87 0.00 -1.26 0.21 121.76 123.01 1pu3 s ALA 54 Ca -0.17 0.47 -0.34 0.00 0.00 0.00 0.00 51.96 51.92 1pu3 s ALA 54 Cb 0.04 -3.12 -0.12 0.00 0.00 0.00 0.00 23.12 19.92 1pu3 s ALA 54 CO 0.82 0.13 2.24 0.45 0.00 0.00 0.00 175.76 179.39 1pu3 n SER 55 N 2.19 1.99 -3.80 0.00 2.88 -1.21 -4.53 113.62 111.14 1pu3 n SER 55 Ca -0.02 0.33 -0.13 0.00 -1.33 0.00 0.00 58.87 57.72 1pu3 n SER 55 Cb 0.49 -1.26 -0.15 0.00 -0.75 0.00 0.00 64.21 62.54 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 6.55 0.03 -0.38 -1.46 2.20 -0.13 -4.93 119.74 121.61 1pu3 s LYS 56 Ca 1.11 0.18 -0.27 0.00 -0.36 0.00 0.00 55.97 56.62 1pu3 s LYS 56 Cb -0.85 -0.12 0.02 0.00 -1.51 0.00 0.00 37.83 35.37 1pu3 s LYS 56 CO 0.48 -0.10 0.98 -0.80 -0.36 0.00 0.00 175.35 175.55 1pu3 s ASN 57 N 0.66 6.72 -0.08 1.43 0.01 -1.26 -0.02 114.94 122.39 1pu3 s ASN 57 Ca -0.05 0.64 0.03 0.00 -0.71 0.00 0.00 52.86 52.77 1pu3 s ASN 57 Cb -0.07 -2.49 -0.02 0.00 0.41 0.00 0.00 41.25 39.08 1pu3 s ASN 57 CO -0.02 -0.92 -0.18 0.68 -1.51 0.00 0.00 177.10 175.14 1pu3 s VAL 58 N 3.65 2.65 -0.11 1.60 -7.23 -0.10 -4.93 120.40 115.93 1pu3 s VAL 58 Ca 0.41 -0.84 -0.15 0.00 -1.81 0.00 0.00 61.98 59.59 1pu3 s VAL 58 Cb -0.11 -2.04 -0.05 0.00 0.56 0.00 0.00 36.38 34.74 1pu3 s VAL 58 CO 0.20 0.56 0.35 -0.22 -0.31 0.00 0.00 175.10 175.68 1pu3 s LEU 59 N -0.12 4.31 0.26 1.32 1.98 -1.26 -0.63 118.68 124.54 1pu3 s LEU 59 Ca -0.03 0.67 -0.29 0.00 -2.89 0.00 0.00 54.13 51.59 1pu3 s LEU 59 Cb -0.14 -2.47 -0.09 0.00 0.66 0.00 0.00 46.19 44.15 1pu3 s LEU 59 CO 0.04 0.15 1.18 0.42 -1.89 0.00 0.00 176.35 176.24 1pu3 s THR 60 N 0.07 3.35 0.27 3.68 -4.23 -0.32 -4.91 115.64 113.56 1pu3 s THR 60 Ca 0.20 1.28 0.29 0.00 -1.18 0.00 0.00 61.69 62.28 1pu3 s THR 60 Cb -0.14 -3.81 0.31 0.00 1.34 0.00 0.00 72.50 70.20 1pu3 s THR 60 CO 0.07 0.27 2.00 0.71 -0.54 0.00 0.00 174.62 177.13 1pu3 h THR 61 N 3.29 0.38 -2.85 3.99 1.35 -1.96 -3.43 112.91 113.68 1pu3 h THR 61 Ca -0.46 -0.68 -0.52 0.00 -0.55 0.00 0.00 66.41 64.20 1pu3 h THR 61 Cb 1.21 1.49 -0.15 0.00 -1.73 0.00 0.00 68.15 68.97 1pu3 h THR 61 CO 0.69 0.11 -0.76 -0.44 -0.25 0.00 0.00 175.52 174.88 1pu3 s SER 62 N -5.97 2.90 0.19 5.36 0.01 -1.26 -5.07 113.70 109.86 1pu3 s SER 62 Ca -0.01 -0.97 -0.23 0.00 1.31 0.00 0.00 55.95 56.06 1pu3 s SER 62 Cb 0.11 -0.19 -0.08 0.00 0.21 0.00 0.00 66.02 66.07 1pu3 s SER 62 CO 0.58 -0.06 0.74 -1.61 0.41 0.00 0.00 173.24 173.30 1pu3 s GLU 63 N -3.32 4.41 0.31 12.44 8.01 -1.26 -4.22 118.70 135.07 1pu3 s GLU 63 Ca 0.22 1.01 0.09 0.00 0.01 0.00 0.00 54.97 56.30 1pu3 s GLU 63 Cb -0.04 -3.09 -0.04 0.00 -4.31 0.00 0.00 34.13 26.66 1pu3 s GLU 63 CO 0.09 0.49 0.07 -0.06 0.01 0.00 0.00 175.26 175.87 1pu3 s PHE 64 N -1.32 2.70 -0.71 1.61 0.40 0.39 -4.80 117.98 116.24 1pu3 s PHE 64 Ca 0.39 -0.32 -0.26 0.00 -0.60 0.00 0.00 56.93 56.13 1pu3 s PHE 64 Cb -0.20 -1.45 0.04 0.00 0.51 0.00 0.00 43.02 41.92 1pu3 s PHE 64 CO 0.23 0.46 1.19 0.71 0.70 0.00 0.00 175.22 178.52 1pu3 s TYR 65 N -2.39 2.40 0.08 0.36 2.02 -1.26 -2.03 117.35 116.52 1pu3 s TYR 65 Ca 0.35 -0.17 -0.02 0.00 -0.37 0.00 0.00 57.07 56.86 1pu3 s TYR 65 Cb -0.04 -4.53 -0.05 0.00 -0.40 0.00 0.00 41.96 36.94 1pu3 s TYR 65 CO 0.21 -1.95 0.26 -0.51 -1.57 0.00 0.00 175.55 172.00 1pu3 s LEU 66 N 5.27 4.33 -0.21 -1.29 1.43 0.79 0.58 118.68 129.57 1pu3 s LEU 66 Ca 0.32 0.39 -0.01 0.00 -1.03 0.00 0.00 54.13 53.80 1pu3 s LEU 66 Cb -0.10 -3.03 0.06 0.00 0.03 0.00 0.00 46.19 43.15 1pu3 s LEU 66 CO 0.14 0.15 -0.02 -0.44 0.23 0.00 0.00 176.35 176.41 1pu3 s SER 67 N -2.40 3.33 -0.34 2.29 0.01 0.62 -0.72 113.70 116.48 1pu3 s SER 67 Ca 0.36 -0.96 -0.21 0.00 1.31 0.00 0.00 55.95 56.45 1pu3 s SER 67 Cb -0.13 -0.91 0.00 0.00 0.21 0.00 0.00 66.02 65.20 1pu3 s SER 67 CO 0.26 -0.26 0.65 -1.81 0.41 0.00 0.00 173.24 172.49 1pu3 s ASP 68 N 1.61 6.46 -0.29 2.44 1.01 0.57 0.16 116.67 128.63 1pu3 s ASP 68 Ca -0.03 0.23 -0.14 0.00 0.71 0.00 0.00 52.55 53.32 1pu3 s ASP 68 Cb -0.18 -2.33 -0.03 0.00 1.01 0.00 0.00 42.92 41.38 1pu3 s ASP 68 CO -0.07 -0.58 0.33 0.00 0.21 0.00 0.00 175.17 175.06 1pu3 s ASN 70 N 1.69 2.99 0.26 0.00 0.01 -0.34 -0.19 114.94 119.35 1pu3 s ASN 70 Ca 0.12 -0.78 -0.30 0.00 -0.71 0.00 0.00 52.86 51.20 1pu3 s ASN 70 Cb -0.16 -0.19 -0.09 0.00 0.41 0.00 0.00 41.25 41.22 1pu3 s ASN 70 CO 0.11 0.09 1.09 0.54 -1.51 0.00 0.00 177.10 177.42 1pu3 s VAL 71 N -1.43 3.56 0.00 1.60 0.11 -0.14 -0.34 120.40 123.76 1pu3 s VAL 71 Ca 0.14 1.54 0.00 0.00 -2.93 0.00 0.00 61.98 60.72 1pu3 s VAL 71 Cb -0.09 -3.98 0.00 0.00 -1.53 0.00 0.00 36.38 30.78 1pu3 s VAL 71 CO 0.06 0.35 0.00 0.35 -3.33 0.00 0.00 175.10 172.54 1pu3 n THR 72 N 1.37 0.00 1.00 5.04 -2.24 -0.17 -4.88 114.28 114.40 1pu3 n THR 72 Ca -0.01 0.00 0.13 0.00 -2.27 0.00 0.00 64.05 61.91 1pu3 n THR 72 Cb 0.45 0.00 0.46 0.00 -2.10 0.00 0.00 70.33 69.14 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 0.22 -4.31 3.42 3.41 -1.26 -4.71 113.62 110.38 1pu3 n SER 73 Ca 0.00 0.18 -0.32 0.00 -0.26 0.00 0.00 58.87 58.47 1pu3 n SER 73 Cb 0.00 -0.18 -0.16 0.00 -0.26 0.00 0.00 64.21 63.61 1pu3 n SER 73 CO 0.00 0.00 0.00 -0.60 -0.16 0.00 0.00 175.04 174.28 1pu3 s ARG 74 N -3.00 2.95 0.32 4.33 3.52 -1.26 -5.10 118.95 120.70 1pu3 s ARG 74 Ca 0.13 -0.80 -0.29 0.00 -0.13 0.00 0.00 55.73 54.63 1pu3 s ARG 74 Cb 0.18 -2.38 -0.12 0.00 -1.56 0.00 0.00 34.95 31.08 1pu3 s ARG 74 CO 0.60 0.30 1.51 -2.30 -0.81 0.00 0.00 175.30 174.61 1pu3 n PRO 75 N 3.21 2.56 -1.47 5.12 -0.02 -1.26 -1.90 135.00 141.24 1pu3 n PRO 75 Ca -0.18 0.91 -0.16 0.00 -2.02 0.00 0.00 63.50 62.04 1pu3 n PRO 75 Cb 0.53 -2.64 -0.07 0.00 -0.02 0.00 0.00 33.50 31.29 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 -3.36 3.45 -0.00 0.00 2.47 -0.80 -5.00 119.74 116.50 1pu3 s LYS 77 Ca 0.00 -0.59 0.01 0.00 -1.56 0.00 0.00 55.97 53.83 1pu3 s LYS 77 Cb 0.00 -3.06 -0.04 0.00 -1.46 0.00 0.00 37.83 33.28 1pu3 s LYS 77 CO 0.00 -0.16 -0.00 0.71 0.16 0.00 0.00 175.35 176.06 1pu3 s TYR 78 N 1.41 3.07 -0.05 4.03 2.02 -1.26 -1.00 117.35 125.56 1pu3 s TYR 78 Ca 0.05 0.08 0.05 0.00 -0.37 0.00 0.00 57.07 56.87 1pu3 s TYR 78 Cb -0.14 -1.67 -0.01 0.00 -0.40 0.00 0.00 41.96 39.74 1pu3 s TYR 78 CO -0.01 0.46 -0.20 0.21 -1.57 0.00 0.00 175.55 174.43 1pu3 s LYS 79 N -1.52 2.11 0.10 -0.62 2.47 0.54 -4.86 119.74 117.96 1pu3 s LYS 79 Ca 0.19 -0.72 -0.05 0.00 -1.56 0.00 0.00 55.97 53.82 1pu3 s LYS 79 Cb -0.11 -1.80 -0.05 0.00 -1.46 0.00 0.00 37.83 34.40 1pu3 s LYS 79 CO 0.10 0.29 0.34 -1.17 0.16 0.00 0.00 175.35 175.07 1pu3 s LEU 80 N -0.01 4.31 -0.10 5.43 1.98 -1.26 -1.20 118.68 127.82 1pu3 s LEU 80 Ca -0.04 0.58 -0.03 0.00 -2.89 0.00 0.00 54.13 51.74 1pu3 s LEU 80 Cb -0.13 -3.10 0.04 0.00 0.66 0.00 0.00 46.19 43.66 1pu3 s LEU 80 CO 0.03 0.12 0.06 -0.75 -1.89 0.00 0.00 176.35 173.92 1pu3 s LYS 81 N -2.36 0.07 -0.22 1.98 2.20 0.04 -4.95 119.74 116.51 1pu3 s LYS 81 Ca 0.37 0.15 -0.21 0.00 -0.36 0.00 0.00 55.97 55.92 1pu3 s LYS 81 Cb -0.13 -1.09 -0.02 0.00 -1.51 0.00 0.00 37.83 35.08 1pu3 s LYS 81 CO 0.22 -0.46 0.67 0.15 -0.36 0.00 0.00 175.35 175.57 1pu3 s LYS 82 N 2.13 4.19 0.23 4.03 1.02 -1.26 -0.32 119.74 129.75 1pu3 s LYS 82 Ca 0.04 0.66 0.01 0.00 0.02 0.00 0.00 55.97 56.70 1pu3 s LYS 82 Cb -0.14 -3.61 -0.04 0.00 -0.52 0.00 0.00 37.83 33.53 1pu3 s LYS 82 CO -0.06 -0.33 0.16 -1.12 -0.92 0.00 0.00 175.35 173.09 1pu3 s SER 83 N 1.29 0.49 -0.14 2.83 0.01 0.10 -5.02 113.70 113.26 1pu3 s SER 83 Ca 0.29 -1.47 -0.03 0.00 1.31 0.00 0.00 55.95 56.05 1pu3 s SER 83 Cb -0.16 0.41 0.05 0.00 0.21 0.00 0.00 66.02 66.54 1pu3 s SER 83 CO 0.10 -0.88 0.05 -0.89 0.41 0.00 0.00 173.24 172.02 1pu3 s THR 84 N -4.00 0.20 0.12 1.44 2.01 -1.26 -0.15 115.64 114.00 1pu3 s THR 84 Ca 0.39 -0.16 -0.14 0.00 0.31 0.00 0.00 61.69 62.09 1pu3 s THR 84 Cb 0.06 -0.66 0.03 0.00 0.01 0.00 0.00 72.50 71.93 1pu3 s THR 84 CO 0.15 -0.09 0.36 0.21 -0.69 0.00 0.00 174.62 174.56 1pu3 s ASN 85 N 2.02 -0.15 1.01 3.53 3.84 -0.86 -4.85 114.94 119.47 1pu3 s ASN 85 Ca 0.02 -0.42 -0.14 0.00 0.21 0.00 0.00 52.86 52.52 1pu3 s ASN 85 Cb -0.15 0.45 0.19 0.00 -0.55 0.00 0.00 41.25 41.19 1pu3 s ASN 85 CO -0.07 -0.84 1.15 -0.54 -2.79 0.00 0.00 177.10 174.00 1pu3 s LYS 86 N -3.83 0.36 0.04 0.43 1.02 -1.26 -0.46 119.74 116.05 1pu3 s LYS 86 Ca 0.04 0.14 -0.19 0.00 0.02 0.00 0.00 55.97 55.99 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 -0.11 -2.69 0.43 -0.59 -0.92 0.00 0.00 175.35 171.47 1pu3 s PHE 87 N -3.24 -0.29 -0.27 3.18 -0.12 -1.26 0.62 117.98 116.60 1pu3 s PHE 87 Ca 0.67 0.27 -0.10 0.00 -0.05 0.00 0.00 56.93 57.73 1pu3 s PHE 87 Cb -0.13 0.24 -0.04 0.00 -0.63 0.00 0.00 43.02 42.46 1pu3 s PHE 87 CO 0.55 -0.58 0.15 0.00 -0.05 0.00 0.00 175.22 175.29 1pu3 s VAL 89 N 1.62 2.89 -0.53 0.00 -7.23 0.20 -1.35 120.40 116.00 1pu3 s VAL 89 Ca 0.07 -0.86 -0.27 0.00 -1.81 0.00 0.00 61.98 59.10 1pu3 s VAL 89 Cb -0.15 -2.13 0.03 0.00 0.56 0.00 0.00 36.38 34.68 1pu3 s VAL 89 CO 0.08 0.54 1.09 -0.89 -0.31 0.00 0.00 175.10 175.61 1pu3 s THR 90 N -0.76 4.21 -0.17 5.32 2.01 0.89 -0.92 115.64 126.22 1pu3 s THR 90 Ca 0.12 0.87 -0.20 0.00 0.31 0.00 0.00 61.69 62.79 1pu3 s THR 90 Cb -0.10 -4.61 -0.03 0.00 0.01 0.00 0.00 72.50 67.76 1pu3 s THR 90 CO 0.01 -1.12 0.58 0.00 -0.69 0.00 0.00 174.62 173.40 1pu3 s GLU 92 N 1.48 0.16 -1.69 0.00 2.12 -0.51 -0.96 118.70 119.30 1pu3 s GLU 92 Ca 0.28 0.37 -0.02 0.00 0.36 0.00 0.00 54.97 55.95 1pu3 s GLU 92 Cb -0.16 -0.07 0.00 0.00 0.26 0.00 0.00 34.13 34.17 1pu3 s GLU 92 CO 0.11 -0.11 0.25 0.09 -0.54 0.00 0.00 175.26 175.06 1pu3 n ASN 93 N 3.78 -6.02 -0.96 -1.70 3.02 0.13 -1.51 115.26 112.00 1pu3 n ASN 93 Ca -0.21 -0.13 -0.13 0.00 -0.03 0.00 0.00 54.58 54.08 1pu3 n ASN 93 Cb 0.55 -4.94 -0.05 0.00 -0.61 0.00 0.00 39.78 34.72 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 -3.43 -0.95 -4.20 3.52 6.02 0.11 -4.90 117.38 113.55 1pu3 n GLN 94 Ca -0.19 0.93 -0.19 0.00 -0.01 0.00 0.00 57.00 57.54 1pu3 n GLN 94 Cb 0.66 -4.99 -0.16 0.00 1.02 0.00 0.00 30.24 26.78 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 -2.42 0.61 -0.44 -1.58 0.00 -0.57 -4.26 121.76 113.10 1pu3 s ALA 95 Ca 0.00 -0.14 -0.27 0.00 0.00 0.00 0.00 51.96 51.55 1pu3 s ALA 95 Cb 0.00 -0.30 -0.04 0.00 0.00 0.00 0.00 23.12 22.78 1pu3 s ALA 95 CO 0.00 0.06 2.10 -2.14 0.00 0.00 0.00 175.76 175.78 1pu3 s PRO 96 N 0.46 2.69 -0.06 0.00 0.02 -1.26 -1.42 135.00 135.44 1pu3 s PRO 96 Ca -0.06 1.33 0.14 0.00 0.02 0.00 0.00 61.00 62.42 1pu3 s PRO 96 Cb -0.10 -4.41 -0.20 0.00 0.02 0.00 0.00 34.50 29.81 1pu3 s PRO 96 CO 0.00 -2.61 0.22 1.33 -0.33 0.00 0.00 177.00 175.61 1pu3 n VAL 97 N 7.63 0.31 -4.69 3.83 0.24 -0.85 -4.33 118.33 120.46 1pu3 n VAL 97 Ca 0.28 -0.41 -0.23 0.00 -2.04 0.00 0.00 64.34 61.94 1pu3 n VAL 97 Cb 0.51 -0.10 -0.15 0.00 -1.47 0.00 0.00 33.84 32.62 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 -2.77 1.34 -0.25 6.34 3.76 -1.19 -4.56 115.29 117.97 1pu3 s HIS 98 Ca -0.06 -0.28 -0.10 0.00 -0.15 0.00 0.00 55.06 54.48 1pu3 s HIS 98 Cb 0.07 -0.88 -0.05 0.00 1.11 0.00 0.00 32.58 32.84 1pu3 s HIS 98 CO 0.58 -0.04 0.15 0.12 -0.85 0.00 0.00 174.74 174.70 1pu3 s PHE 99 N -0.27 3.25 -0.05 1.40 5.36 -1.26 -0.08 117.98 126.33 1pu3 s PHE 99 Ca 0.04 0.10 -0.02 0.00 -0.96 0.00 0.00 56.93 56.09 1pu3 s PHE 99 Cb -0.07 -2.29 -0.01 0.00 -0.34 0.00 0.00 43.02 40.32 1pu3 s PHE 99 CO -0.00 -0.06 -0.04 0.28 -1.46 0.00 0.00 175.22 173.94 1pu3 h VAL 100 N 5.19 0.00 0.00 3.12 2.07 -1.57 -3.47 116.25 121.59 1pu3 h VAL 100 Ca -0.37 -0.42 0.00 0.00 0.82 0.00 0.00 66.70 66.73 1pu3 h VAL 100 Cb 1.18 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.95 1pu3 h VAL 100 CO 0.61 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.81 1pu3 n GLY 101 N 1.79 -0.72 3.93 2.17 0.00 -1.12 -4.99 105.19 106.24 1pu3 n GLY 101 Ca -0.02 -1.07 -0.25 0.00 0.00 0.00 0.00 46.02 44.68 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 5.19 0.00 1.61 -7.23 -1.26 0.43 120.40 117.13 1pu3 s VAL 102 Ca 0.00 -0.80 0.00 0.00 -1.81 0.00 0.00 61.98 59.37 1pu3 s VAL 102 Cb 0.00 -3.69 0.00 0.00 0.56 0.00 0.00 36.38 33.25 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 -0.65 2.05 2.88 2.32 0.00 0.20 -4.86 105.19 107.14 1pu3 n GLY 103 Ca -0.07 -0.43 -0.17 0.00 0.00 0.00 0.00 46.02 45.35 1pu3 n GLY 103 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1pu3 n SER 104 N 4.18 -0.74 -0.38 1.61 7.64 -1.26 -4.52 113.62 120.16 1pu3 n SER 104 Ca 0.00 -2.91 0.14 0.00 1.01 0.00 0.00 58.87 57.12 1pu3 n SER 104 Cb 0.00 1.63 0.62 0.00 -1.01 0.00 0.00 64.21 65.45 1pu3 n SER 104 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03