#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 3.95 0.08 3.17 0.74 -1.26 -4.84 119.66 121.50 1pu3 s GLN 2 Ca 0.00 -0.32 0.02 0.00 0.05 0.00 0.00 55.36 55.10 1pu3 s GLN 2 Cb 0.00 -3.60 -0.01 0.00 1.10 0.00 0.00 33.01 30.51 1pu3 s GLN 2 CO 0.00 -0.12 0.07 -0.40 -0.55 0.00 0.00 175.29 174.29 1pu3 n ASP 3 N 4.85 -0.04 -0.17 6.67 5.75 -1.26 -4.82 116.55 127.52 1pu3 n ASP 3 Ca -0.14 -1.54 -0.05 0.00 -0.01 0.00 0.00 54.79 53.05 1pu3 n ASP 3 Cb 0.52 0.39 0.04 0.00 -1.03 0.00 0.00 41.12 41.04 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 1.25 0.54 -0.56 2.11 -0.00 -1.88 0.57 115.95 117.98 1pu3 h TRP 4 Ca -0.06 0.02 -0.08 0.00 -0.00 0.00 0.00 58.89 58.77 1pu3 h TRP 4 Cb 0.29 -0.17 -0.02 0.00 -0.00 0.00 0.00 29.16 29.26 1pu3 h TRP 4 CO 0.00 0.30 0.02 -0.07 -0.00 0.00 0.00 178.44 178.69 1pu3 h LEU 5 N 0.58 0.93 -0.13 0.65 -0.00 -1.97 -0.56 115.31 114.81 1pu3 h LEU 5 Ca 0.21 -0.24 -0.24 0.00 -0.00 0.00 0.00 57.88 57.61 1pu3 h LEU 5 Cb 0.05 -0.25 0.01 0.00 -0.00 0.00 0.00 40.66 40.48 1pu3 h LEU 5 CO -0.11 0.97 -0.93 0.74 -0.00 0.00 0.00 178.44 179.12 1pu3 h THR 6 N 0.89 1.32 -0.87 0.22 2.02 -1.80 -3.18 112.91 111.51 1pu3 h THR 6 Ca 0.17 -2.23 0.04 0.00 0.77 0.00 0.00 66.41 65.15 1pu3 h THR 6 Cb 0.49 2.28 -0.05 0.00 -1.74 0.00 0.00 68.15 69.12 1pu3 h THR 6 CO 0.02 0.69 0.56 0.15 0.37 0.00 0.00 175.52 177.31 1pu3 h PHE 7 N 0.37 1.05 0.39 3.16 3.04 0.45 -2.67 116.94 122.73 1pu3 h PHE 7 Ca -0.09 0.03 -0.01 0.00 3.98 0.00 0.00 57.97 61.88 1pu3 h PHE 7 Cb 1.56 -0.35 -0.01 0.00 2.56 0.00 0.00 35.95 39.71 1pu3 h PHE 7 CO 0.08 0.60 -0.34 1.96 -2.02 0.00 0.00 178.31 178.59 1pu3 h GLN 8 N 1.08 -0.69 -1.00 1.11 4.20 -1.11 -0.64 115.11 118.07 1pu3 h GLN 8 Ca 0.35 0.05 0.21 0.00 0.06 0.00 0.00 58.65 59.32 1pu3 h GLN 8 Cb 0.03 0.16 -0.10 0.00 0.30 0.00 0.00 27.48 27.86 1pu3 h GLN 8 CO -0.12 -0.46 0.62 0.87 -0.67 0.00 0.00 178.83 179.06 1pu3 h LYS 9 N -0.72 0.61 -0.00 1.46 1.57 -1.51 0.73 116.57 118.71 1pu3 h LYS 9 Ca -0.05 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.69 1pu3 h LYS 9 Cb 0.61 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.78 1pu3 h LYS 9 CO -0.01 0.40 -0.58 1.63 -0.57 0.00 0.00 179.45 180.32 1pu3 n LYS 10 N -4.73 0.13 0.00 3.15 5.02 -1.02 -4.46 118.16 116.25 1pu3 n LYS 10 Ca 0.24 -0.09 0.00 0.00 -2.02 0.00 0.00 58.31 56.44 1pu3 n LYS 10 Cb 0.67 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 34.18 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 -1.36 0.00 -3.55 2.13 8.25 -0.26 -4.79 115.22 115.64 1pu3 n HIS 11 Ca 0.06 0.00 -0.40 0.00 -0.26 0.00 0.00 57.72 57.12 1pu3 n HIS 11 Cb 0.34 0.00 -0.11 0.00 1.12 0.00 0.00 29.99 31.34 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 -0.00 5.18 0.09 1.59 -1.09 0.25 0.50 121.20 127.72 1pu3 s ILE 12 Ca 0.00 -0.27 0.07 0.00 -2.23 0.00 0.00 60.65 58.22 1pu3 s ILE 12 Cb 0.00 -3.67 -0.03 0.00 -1.58 0.00 0.00 42.46 37.18 1pu3 s ILE 12 CO 0.00 -0.01 -0.17 0.28 -1.23 0.00 0.00 174.94 173.81 1pu3 s THR 13 N 1.70 1.40 -0.26 2.92 -1.32 -0.38 -4.74 115.64 114.96 1pu3 s THR 13 Ca 0.06 -1.48 0.12 0.00 -1.21 0.00 0.00 61.69 59.17 1pu3 s THR 13 Cb -0.17 -1.36 0.57 0.00 -1.51 0.00 0.00 72.50 70.03 1pu3 s THR 13 CO 0.10 -0.19 1.54 -0.46 -2.21 0.00 0.00 174.62 173.39 1pu3 n ASN 14 N 1.05 3.52 -3.98 8.08 6.94 -1.26 -2.74 115.26 126.87 1pu3 n ASN 14 Ca -0.19 -3.37 -0.09 0.00 -0.02 0.00 0.00 54.58 50.90 1pu3 n ASN 14 Cb 0.54 -0.63 -0.11 0.00 -2.36 0.00 0.00 39.78 37.22 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 -3.05 0.12 -0.30 5.53 -1.32 -1.26 -5.03 115.64 110.33 1pu3 s THR 15 Ca 0.46 -0.96 0.20 0.00 -1.21 0.00 0.00 61.69 60.18 1pu3 s THR 15 Cb 0.39 -0.33 0.19 0.00 -1.51 0.00 0.00 72.50 71.24 1pu3 s THR 15 CO 0.06 -0.53 1.47 0.03 -2.21 0.00 0.00 174.62 173.45 1pu3 h ARG 16 N 4.56 0.00 -4.01 7.08 2.47 -1.96 -3.40 114.38 119.13 1pu3 h ARG 16 Ca -0.32 0.00 -0.68 0.00 -1.26 0.00 0.00 59.98 57.72 1pu3 h ARG 16 Cb 1.21 0.00 -0.36 0.00 -1.65 0.00 0.00 29.97 29.16 1pu3 h ARG 16 CO 0.42 0.21 -0.51 0.34 0.56 0.00 0.00 179.97 181.00 1pu3 s ASP 17 N -6.24 5.06 -0.06 7.04 -1.08 -1.26 -4.74 116.67 115.40 1pu3 s ASP 17 Ca 0.05 -2.50 -0.20 0.00 -0.52 0.00 0.00 52.55 49.37 1pu3 s ASP 17 Cb 0.06 -1.79 -0.05 0.00 -1.46 0.00 0.00 42.92 39.69 1pu3 s ASP 17 CO 0.71 -0.41 0.56 0.54 0.52 0.00 0.00 175.17 177.09 1pu3 s VAL 18 N 0.44 5.04 -1.20 1.11 0.11 -1.26 -4.98 120.40 119.66 1pu3 s VAL 18 Ca 0.13 1.16 -0.18 0.00 -2.93 0.00 0.00 61.98 60.16 1pu3 s VAL 18 Cb -0.22 -3.90 -0.03 0.00 -1.53 0.00 0.00 36.38 30.70 1pu3 s VAL 18 CO -0.04 0.36 2.04 -0.67 -3.33 0.00 0.00 175.10 173.47 1pu3 n ASP 19 N 3.21 3.53 -0.13 3.54 -0.08 -1.26 -4.72 116.55 120.65 1pu3 n ASP 19 Ca -0.06 -2.79 -0.04 0.00 -1.51 0.00 0.00 54.79 50.39 1pu3 n ASP 19 Cb 0.51 -1.51 0.03 0.00 2.34 0.00 0.00 41.12 42.50 1pu3 n ASP 19 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1pu3 n ASP 21 N -5.21 0.16 -0.11 0.00 -0.08 -1.26 0.11 116.55 110.16 1pu3 n ASP 21 Ca 0.03 1.62 -0.19 0.00 -1.51 0.00 0.00 54.79 54.75 1pu3 n ASP 21 Cb 0.22 -0.71 -0.07 0.00 2.34 0.00 0.00 41.12 42.89 1pu3 n ASP 21 CO 0.00 0.00 0.00 -3.20 0.12 0.00 0.00 177.20 174.12 1pu3 n ASN 22 N -5.29 1.90 -0.27 1.67 2.85 -0.93 -4.01 115.26 111.19 1pu3 n ASN 22 Ca 0.31 0.42 -0.04 0.00 -0.11 0.00 0.00 54.58 55.17 1pu3 n ASN 22 Cb 1.06 -0.86 0.07 0.00 1.24 0.00 0.00 39.78 41.29 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 1.15 0.00 -1.44 2.04 0.03 -1.27 117.51 117.01 1pu3 h ILE 23 Ca -0.33 -0.33 0.00 0.00 1.00 0.00 0.00 64.86 65.20 1pu3 h ILE 23 Cb 1.19 0.11 0.00 0.00 -0.74 0.00 0.00 36.82 37.38 1pu3 h ILE 23 CO -0.20 0.17 0.00 0.18 0.00 0.00 0.00 178.15 178.30 1pu3 n LEU 24 N -4.60 0.51 0.02 1.44 4.32 0.30 -2.82 117.00 116.16 1pu3 n LEU 24 Ca 0.08 0.56 0.13 0.00 -0.02 0.00 0.00 56.01 56.76 1pu3 n LEU 24 Cb 0.05 -0.41 0.48 0.00 -1.62 0.00 0.00 43.42 41.91 1pu3 n LEU 24 CO 0.35 -0.18 0.79 -0.24 -1.22 0.00 0.00 177.39 176.89 1pu3 n SER 25 N -1.99 0.26 -2.85 -1.43 2.88 -0.49 -0.72 113.62 109.27 1pu3 n SER 25 Ca 0.05 0.30 -0.13 0.00 -1.33 0.00 0.00 58.87 57.77 1pu3 n SER 25 Cb 0.36 -0.31 0.09 0.00 -0.75 0.00 0.00 64.21 63.61 1pu3 n SER 25 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 1pu3 n THR 26 N -1.62 0.00 0.84 2.46 -2.24 -1.13 -4.69 114.28 107.91 1pu3 n THR 26 Ca 0.06 -0.39 0.13 0.00 -2.27 0.00 0.00 64.05 61.58 1pu3 n THR 26 Cb 0.35 -1.67 0.54 0.00 -2.10 0.00 0.00 70.33 67.45 1pu3 n THR 26 CO 0.00 0.00 0.00 -3.20 -0.57 0.00 0.00 175.07 171.30 1pu3 n ASN 27 N -3.45 0.26 0.23 3.42 5.15 -1.26 -0.24 115.26 119.36 1pu3 n ASN 27 Ca 0.07 0.53 0.12 0.00 -0.60 0.00 0.00 54.58 54.70 1pu3 n ASN 27 Cb 0.25 -0.60 0.41 0.00 -0.53 0.00 0.00 39.78 39.31 1pu3 n ASN 27 CO 0.00 0.00 0.00 0.25 1.40 0.00 0.00 177.26 178.91 1pu3 h LEU 28 N 0.00 0.00 0.00 1.20 5.85 -1.91 -3.36 115.31 117.09 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 0.55 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.58 1pu3 h LEU 28 CO 0.00 0.14 -0.49 0.49 -0.34 0.00 0.00 178.44 178.24 1pu3 n PHE 29 N -3.21 0.00 -3.01 1.25 3.72 -1.20 -5.00 117.46 110.01 1pu3 n PHE 29 Ca 0.01 0.00 -0.22 0.00 -0.05 0.00 0.00 57.45 57.19 1pu3 n PHE 29 Cb 0.45 0.00 0.03 0.00 -0.94 0.00 0.00 39.48 39.03 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 -1.62 -1.93 -3.25 1.38 -0.00 0.66 -3.49 115.22 106.97 1pu3 n HIS 30 Ca 0.00 0.50 -0.27 0.00 0.46 0.00 0.00 57.72 58.41 1pu3 n HIS 30 Cb 0.24 -4.42 0.03 0.00 -0.12 0.00 0.00 29.99 25.72 1pu3 n HIS 30 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 1pu3 n LYS 32 N -0.28 -0.16 -0.03 0.00 2.85 -1.23 -4.84 118.16 114.48 1pu3 n LYS 32 Ca -0.01 0.00 -0.13 0.00 -1.05 0.00 0.00 58.31 57.12 1pu3 n LYS 32 Cb 0.60 0.00 -0.10 0.00 -0.65 0.00 0.00 35.03 34.88 1pu3 n LYS 32 CO 0.00 0.00 0.00 -0.44 -0.05 0.00 0.00 177.40 176.91 1pu3 h ASP 33 N -0.26 0.08 -5.04 -5.58 3.32 -1.95 -3.44 116.42 103.55 1pu3 h ASP 33 Ca 0.00 -0.59 -0.05 0.00 0.02 0.00 0.00 57.03 56.41 1pu3 h ASP 33 Cb 0.00 -0.02 -0.14 0.00 0.22 0.00 0.00 39.33 39.38 1pu3 h ASP 33 CO 0.00 0.66 0.02 -1.59 -1.72 0.00 0.00 179.24 176.61 1pu3 s LYS 34 N -3.84 1.08 -0.14 3.56 0.00 -1.26 -0.85 119.74 118.30 1pu3 s LYS 34 Ca -0.16 -0.45 -0.04 0.00 0.00 0.00 0.00 55.97 55.32 1pu3 s LYS 34 Cb 0.01 0.49 0.07 0.00 0.00 0.00 0.00 37.83 38.40 1pu3 s LYS 34 CO 0.70 -0.42 0.23 1.21 0.00 0.00 0.00 175.35 177.07 1pu3 s ASN 35 N -2.40 0.69 -0.29 0.03 2.47 0.93 -4.99 114.94 111.38 1pu3 s ASN 35 Ca -0.01 0.32 -0.18 0.00 0.42 0.00 0.00 52.86 53.41 1pu3 s ASN 35 Cb 0.00 0.55 -0.02 0.00 -1.45 0.00 0.00 41.25 40.33 1pu3 s ASN 35 CO -0.07 -0.26 0.54 -0.89 -3.72 0.00 0.00 177.10 172.69 1pu3 s THR 36 N 2.37 5.03 0.29 -5.21 2.01 -1.26 -1.20 115.64 117.67 1pu3 s THR 36 Ca 0.03 0.78 0.01 0.00 0.31 0.00 0.00 61.69 62.83 1pu3 s THR 36 Cb -0.13 -3.89 -0.03 0.00 0.01 0.00 0.00 72.50 68.46 1pu3 s THR 36 CO -0.09 -0.02 0.47 -0.36 -0.69 0.00 0.00 174.62 173.93 1pu3 s PHE 37 N 2.39 3.48 -0.22 4.92 0.40 0.88 -4.76 117.98 125.08 1pu3 s PHE 37 Ca 0.22 0.25 -0.01 0.00 -0.60 0.00 0.00 56.93 56.79 1pu3 s PHE 37 Cb -0.15 -1.80 0.02 0.00 0.51 0.00 0.00 43.02 41.60 1pu3 s PHE 37 CO 0.10 0.26 -0.10 0.42 0.70 0.00 0.00 175.22 176.60 1pu3 s ILE 38 N -2.14 2.65 -1.21 0.64 1.01 0.18 -0.53 121.20 121.80 1pu3 s ILE 38 Ca 0.38 -0.97 -0.20 0.00 0.00 0.00 0.00 60.65 59.86 1pu3 s ILE 38 Cb -0.10 -2.28 0.04 0.00 0.01 0.00 0.00 42.46 40.14 1pu3 s ILE 38 CO 0.33 0.31 1.71 -0.47 0.00 0.00 0.00 174.94 176.82 1pu3 s TYR 39 N 1.32 2.59 0.03 3.97 5.04 0.15 -1.25 117.35 129.20 1pu3 s TYR 39 Ca 0.02 -1.12 -0.27 0.00 -2.44 0.00 0.00 57.07 53.26 1pu3 s TYR 39 Cb -0.15 -4.63 0.09 0.00 0.35 0.00 0.00 41.96 37.62 1pu3 s TYR 39 CO -0.07 -1.76 0.77 -1.12 -1.34 0.00 0.00 175.55 172.03 1pu3 s SER 40 N 4.82 -0.48 0.52 4.32 0.01 -1.11 -4.32 113.70 117.46 1pu3 s SER 40 Ca 0.55 0.14 -0.16 0.00 1.31 0.00 0.00 55.95 57.78 1pu3 s SER 40 Cb 0.02 0.47 -0.08 0.00 0.21 0.00 0.00 66.02 66.65 1pu3 s SER 40 CO 0.04 -0.71 0.98 -0.13 0.41 0.00 0.00 173.24 173.83 1pu3 s ARG 41 N -2.88 3.92 0.44 12.44 1.81 -1.26 -4.29 118.95 129.13 1pu3 s ARG 41 Ca 0.01 0.93 0.16 0.00 -1.72 0.00 0.00 55.73 55.11 1pu3 s ARG 41 Cb -0.01 -2.14 1.00 0.00 -0.45 0.00 0.00 34.95 33.35 1pu3 s ARG 41 CO -0.07 -0.28 1.96 -1.00 -0.68 0.00 0.00 175.30 175.23 1pu3 h PRO 42 N 0.85 0.00 0.13 3.54 0.13 -1.96 -2.81 132.00 131.87 1pu3 h PRO 42 Ca -0.47 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.66 1pu3 h PRO 42 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.32 1pu3 h PRO 42 CO 0.62 0.22 -0.06 0.93 -0.23 0.00 0.00 178.00 179.48 1pu3 h GLU 43 N 0.00 -0.17 0.00 0.86 5.08 -1.98 0.25 114.58 118.63 1pu3 h GLU 43 Ca -0.00 0.01 -0.01 0.00 -1.00 0.00 0.00 59.36 58.36 1pu3 h GLU 43 Cb 0.42 0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.70 1pu3 h GLU 43 CO 0.03 0.28 -0.05 -1.00 -1.00 0.00 0.00 179.01 177.27 1pu3 h PRO 44 N -0.72 0.00 0.03 2.33 0.13 -1.96 -1.92 132.00 129.89 1pu3 h PRO 44 Ca -0.02 0.00 -0.29 0.00 -0.87 0.00 0.00 66.00 64.82 1pu3 h PRO 44 Cb 0.52 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 31.62 1pu3 h PRO 44 CO 0.03 0.05 -1.61 0.28 -0.23 0.00 0.00 178.00 176.51 1pu3 h VAL 45 N 0.00 0.99 0.00 1.56 2.07 -1.36 -3.23 116.25 116.29 1pu3 h VAL 45 Ca -0.00 -2.78 -0.05 0.00 0.82 0.00 0.00 66.70 64.69 1pu3 h VAL 45 Cb 0.23 2.54 -0.01 0.00 -1.52 0.00 0.00 31.29 32.53 1pu3 h VAL 45 CO 0.01 0.65 -0.24 0.50 0.02 0.00 0.00 177.57 178.50 1pu3 h LYS 46 N 0.02 0.00 0.00 1.57 3.64 -0.19 -2.31 116.57 119.30 1pu3 h LYS 46 Ca -0.26 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.12 1pu3 h LYS 46 Cb 1.98 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 33.80 1pu3 h LYS 46 CO 0.10 0.24 -0.04 0.00 -2.27 0.00 0.00 179.45 177.48 1pu3 h ALA 47 N 1.76 1.11 -0.17 5.00 0.00 -1.37 -1.17 119.26 124.42 1pu3 h ALA 47 Ca -0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.83 1pu3 h ALA 47 Cb 0.57 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.35 1pu3 h ALA 47 CO 0.03 0.05 -0.06 0.82 0.00 0.00 0.00 179.25 180.09 1pu3 h ILE 48 N 0.00 1.15 -0.59 0.00 2.04 -1.51 -2.01 117.51 116.59 1pu3 h ILE 48 Ca -0.00 -0.62 0.00 0.00 1.00 0.00 0.00 64.86 65.24 1pu3 h ILE 48 Cb 0.25 1.09 0.00 0.00 -0.74 0.00 0.00 36.82 37.43 1pu3 h ILE 48 CO 0.01 0.20 0.00 0.00 0.00 0.00 0.00 178.15 178.35 1pu3 s LYS 50 N -2.22 3.31 0.00 0.00 2.20 -0.76 -1.69 119.74 120.58 1pu3 s LYS 50 Ca 0.51 2.08 0.00 0.00 -0.36 0.00 0.00 55.97 58.21 1pu3 s LYS 50 Cb 0.36 -4.32 0.00 0.00 -1.51 0.00 0.00 37.83 32.35 1pu3 s LYS 50 CO 0.20 -1.89 0.00 0.41 -0.36 0.00 0.00 175.35 173.71 1pu3 n GLY 51 N 5.52 0.61 3.27 5.54 0.00 -1.26 -5.03 105.19 113.85 1pu3 n GLY 51 Ca 0.28 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.85 1pu3 n GLY 51 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1pu3 s ILE 52 N -2.32 5.05 -0.09 -0.61 -1.09 -0.68 -4.88 121.20 116.58 1pu3 s ILE 52 Ca 0.00 -2.21 -0.17 0.00 -2.23 0.00 0.00 60.65 56.03 1pu3 s ILE 52 Cb 0.00 -4.19 -0.28 0.00 -1.58 0.00 0.00 42.46 36.40 1pu3 s ILE 52 CO 0.00 -0.93 0.65 0.40 -1.23 0.00 0.00 174.94 173.83 1pu3 h ILE 53 N 5.30 1.16 -3.79 2.92 5.03 -1.87 0.47 117.51 126.74 1pu3 h ILE 53 Ca -0.05 -2.44 -0.49 0.00 -0.12 0.00 0.00 64.86 61.75 1pu3 h ILE 53 Cb 1.05 2.84 -0.00 0.00 -3.03 0.00 0.00 36.82 37.68 1pu3 h ILE 53 CO 0.83 0.71 0.40 0.00 -0.68 0.00 0.00 178.15 179.41 1pu3 s ALA 54 N -2.47 3.36 -0.73 1.87 0.00 -1.26 0.24 121.76 122.77 1pu3 s ALA 54 Ca -0.18 0.74 -0.30 0.00 0.00 0.00 0.00 51.96 52.22 1pu3 s ALA 54 Cb 0.03 -3.26 -0.15 0.00 0.00 0.00 0.00 23.12 19.74 1pu3 s ALA 54 CO 0.79 0.04 2.53 0.43 0.00 0.00 0.00 175.76 179.55 1pu3 n SER 55 N 1.28 1.26 -3.66 0.00 7.64 -1.24 -4.49 113.62 114.39 1pu3 n SER 55 Ca -0.01 -0.07 -0.19 0.00 1.01 0.00 0.00 58.87 59.61 1pu3 n SER 55 Cb 0.46 -1.21 -0.17 0.00 -1.01 0.00 0.00 64.21 62.28 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 8.42 -0.02 -0.03 1.43 2.20 0.46 -4.96 119.74 127.24 1pu3 s LYS 56 Ca 1.18 0.42 -0.30 0.00 -0.36 0.00 0.00 55.97 56.92 1pu3 s LYS 56 Cb -0.80 -0.51 -0.03 0.00 -1.51 0.00 0.00 37.83 34.98 1pu3 s LYS 56 CO 0.40 -0.35 1.03 0.54 -0.36 0.00 0.00 175.35 176.61 1pu3 s ASN 57 N 2.22 7.27 0.01 1.43 4.22 -1.26 -0.09 114.94 128.75 1pu3 s ASN 57 Ca 0.04 1.67 0.06 0.00 -2.14 0.00 0.00 52.86 52.50 1pu3 s ASN 57 Cb -0.12 -2.57 -0.02 0.00 1.28 0.00 0.00 41.25 39.82 1pu3 s ASN 57 CO -0.05 -0.37 -0.20 0.68 -2.04 0.00 0.00 177.10 175.12 1pu3 s VAL 58 N 1.44 1.58 -0.05 3.54 -7.23 0.74 -4.91 120.40 115.51 1pu3 s VAL 58 Ca 0.52 -0.99 -0.13 0.00 -1.81 0.00 0.00 61.98 59.57 1pu3 s VAL 58 Cb -0.21 -1.34 -0.05 0.00 0.56 0.00 0.00 36.38 35.34 1pu3 s VAL 58 CO 0.24 0.32 0.33 -0.22 -0.31 0.00 0.00 175.10 175.47 1pu3 s LEU 59 N -0.78 4.43 0.13 1.32 1.98 -1.26 -0.66 118.68 123.83 1pu3 s LEU 59 Ca 0.07 0.79 -0.30 0.00 -2.89 0.00 0.00 54.13 51.80 1pu3 s LEU 59 Cb -0.08 -2.43 -0.06 0.00 0.66 0.00 0.00 46.19 44.27 1pu3 s LEU 59 CO 0.00 0.32 1.02 0.42 -1.89 0.00 0.00 176.35 176.23 1pu3 s THR 60 N -0.87 4.27 0.38 3.68 -4.23 -0.67 -4.94 115.64 113.26 1pu3 s THR 60 Ca 0.21 1.88 0.11 0.00 -1.18 0.00 0.00 61.69 62.71 1pu3 s THR 60 Cb -0.15 -4.20 0.13 0.00 1.34 0.00 0.00 72.50 69.62 1pu3 s THR 60 CO 0.10 0.29 1.87 0.71 -0.54 0.00 0.00 174.62 177.05 1pu3 h THR 61 N 3.99 1.21 -2.90 3.99 1.35 -1.97 -3.42 112.91 115.16 1pu3 h THR 61 Ca -0.43 -1.00 -0.62 0.00 -0.55 0.00 0.00 66.41 63.80 1pu3 h THR 61 Cb 1.21 1.45 -0.14 0.00 -1.73 0.00 0.00 68.15 68.94 1pu3 h THR 61 CO 0.73 0.30 -0.74 -0.44 -0.25 0.00 0.00 175.52 175.12 1pu3 s SER 62 N -6.92 4.08 0.07 5.36 0.01 -1.26 -5.04 113.70 109.99 1pu3 s SER 62 Ca -0.04 -0.67 -0.28 0.00 1.31 0.00 0.00 55.95 56.26 1pu3 s SER 62 Cb 0.15 -0.61 -0.05 0.00 0.21 0.00 0.00 66.02 65.71 1pu3 s SER 62 CO 0.73 0.09 0.89 -1.61 0.41 0.00 0.00 173.24 173.75 1pu3 s GLU 63 N -2.93 4.60 0.32 12.44 2.02 -1.26 -4.27 118.70 129.63 1pu3 s GLU 63 Ca 0.25 1.30 0.07 0.00 0.02 0.00 0.00 54.97 56.60 1pu3 s GLU 63 Cb -0.08 -3.39 -0.02 0.00 0.10 0.00 0.00 34.13 30.75 1pu3 s GLU 63 CO 0.15 0.20 0.40 -0.06 0.02 0.00 0.00 175.26 175.97 1pu3 s PHE 64 N 0.14 3.09 -0.70 1.61 0.40 0.36 -4.70 117.98 118.19 1pu3 s PHE 64 Ca 0.44 -0.22 -0.25 0.00 -0.60 0.00 0.00 56.93 56.31 1pu3 s PHE 64 Cb -0.22 -1.88 0.05 0.00 0.51 0.00 0.00 43.02 41.48 1pu3 s PHE 64 CO 0.27 0.10 1.12 0.71 0.70 0.00 0.00 175.22 178.12 1pu3 s TYR 65 N -2.19 2.48 0.11 0.36 2.02 -1.26 -1.62 117.35 117.26 1pu3 s TYR 65 Ca 0.42 -0.31 -0.01 0.00 -0.37 0.00 0.00 57.07 56.80 1pu3 s TYR 65 Cb -0.08 -4.46 -0.04 0.00 -0.40 0.00 0.00 41.96 36.97 1pu3 s TYR 65 CO 0.29 -1.86 0.29 -0.51 -1.57 0.00 0.00 175.55 172.20 1pu3 s LEU 66 N 4.87 4.31 -0.22 -1.29 1.43 0.56 0.35 118.68 128.70 1pu3 s LEU 66 Ca 0.28 0.37 -0.00 0.00 -1.03 0.00 0.00 54.13 53.75 1pu3 s LEU 66 Cb -0.13 -3.09 0.06 0.00 0.03 0.00 0.00 46.19 43.07 1pu3 s LEU 66 CO 0.12 0.09 -0.02 -0.44 0.23 0.00 0.00 176.35 176.33 1pu3 s SER 67 N -2.65 3.50 -0.33 2.29 0.01 0.30 -0.45 113.70 116.38 1pu3 s SER 67 Ca 0.37 -1.04 -0.16 0.00 1.31 0.00 0.00 55.95 56.44 1pu3 s SER 67 Cb -0.12 -0.98 -0.02 0.00 0.21 0.00 0.00 66.02 65.12 1pu3 s SER 67 CO 0.27 -0.26 0.39 -0.62 0.41 0.00 0.00 173.24 173.43 1pu3 s ASP 68 N 1.56 6.21 -0.30 2.44 2.15 0.11 -0.08 116.67 128.76 1pu3 s ASP 68 Ca -0.04 -0.09 -0.13 0.00 0.43 0.00 0.00 52.55 52.73 1pu3 s ASP 68 Cb -0.18 -2.21 -0.04 0.00 -0.30 0.00 0.00 42.92 40.19 1pu3 s ASP 68 CO -0.07 -0.33 0.26 0.00 -0.17 0.00 0.00 175.17 174.87 1pu3 s ASN 70 N 1.73 1.54 0.16 0.00 2.20 -1.17 -0.05 114.94 119.35 1pu3 s ASN 70 Ca 0.09 -0.24 -0.32 0.00 -0.94 0.00 0.00 52.86 51.46 1pu3 s ASN 70 Cb -0.16 -0.21 -0.10 0.00 -2.00 0.00 0.00 41.25 38.78 1pu3 s ASN 70 CO 0.11 0.15 1.61 -0.69 -2.94 0.00 0.00 177.10 175.34 1pu3 s VAL 71 N -0.25 2.54 0.00 3.54 1.01 -0.03 -1.29 120.40 125.92 1pu3 s VAL 71 Ca 0.04 0.35 0.00 0.00 0.00 0.00 0.00 61.98 62.37 1pu3 s VAL 71 Cb -0.06 -3.23 0.00 0.00 0.00 0.00 0.00 36.38 33.10 1pu3 s VAL 71 CO -0.00 0.02 0.00 0.35 0.00 0.00 0.00 175.10 175.47 1pu3 n THR 72 N 4.06 0.00 0.48 3.92 -2.24 0.38 -4.91 114.28 115.97 1pu3 n THR 72 Ca 0.15 0.00 0.13 0.00 -2.27 0.00 0.00 64.05 62.05 1pu3 n THR 72 Cb 0.38 0.00 0.39 0.00 -2.10 0.00 0.00 70.33 69.00 1pu3 n THR 72 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1pu3 h SER 73 N 0.00 0.00 -3.39 3.42 4.64 -1.95 -3.42 113.55 112.85 1pu3 h SER 73 Ca 0.00 0.00 -0.61 0.00 -0.47 0.00 0.00 61.79 60.71 1pu3 h SER 73 Cb 0.00 0.00 -0.13 0.00 -0.31 0.00 0.00 62.40 61.96 1pu3 h SER 73 CO 0.00 0.00 -0.50 -0.13 -0.87 0.00 0.00 176.83 175.33 1pu3 s ARG 74 N -3.20 4.13 0.27 4.77 0.52 -1.26 -5.07 118.95 119.11 1pu3 s ARG 74 Ca 0.08 -0.25 -0.30 0.00 -0.52 0.00 0.00 55.73 54.74 1pu3 s ARG 74 Cb 0.10 -3.45 -0.11 0.00 0.52 0.00 0.00 34.95 32.01 1pu3 s ARG 74 CO 0.57 0.21 1.55 -2.14 0.02 0.00 0.00 175.30 175.51 1pu3 s PRO 75 N 0.62 4.17 0.00 3.54 0.02 -1.26 -1.94 135.00 140.16 1pu3 s PRO 75 Ca 0.08 2.48 0.00 0.00 0.02 0.00 0.00 61.00 63.57 1pu3 s PRO 75 Cb -0.12 -3.06 0.00 0.00 0.02 0.00 0.00 34.50 31.34 1pu3 s PRO 75 CO 0.00 -0.56 0.00 0.00 -0.33 0.00 0.00 177.00 176.11 1pu3 s LYS 77 N -1.06 3.22 0.34 0.00 -0.14 -0.82 -4.87 119.74 116.42 1pu3 s LYS 77 Ca 0.00 -0.73 0.08 0.00 -1.36 0.00 0.00 55.97 53.96 1pu3 s LYS 77 Cb 0.00 -2.71 -0.04 0.00 -1.68 0.00 0.00 37.83 33.41 1pu3 s LYS 77 CO 0.00 -0.07 0.21 0.71 -0.76 0.00 0.00 175.35 175.44 1pu3 s TYR 78 N 1.04 2.78 -0.04 3.18 1.51 -1.26 -0.47 117.35 124.09 1pu3 s TYR 78 Ca -0.01 -0.36 0.06 0.00 -1.01 0.00 0.00 57.07 55.75 1pu3 s TYR 78 Cb -0.15 -1.73 -0.01 0.00 -0.11 0.00 0.00 41.96 39.96 1pu3 s TYR 78 CO -0.03 0.26 -0.23 0.21 -1.11 0.00 0.00 175.55 174.65 1pu3 s LYS 79 N -3.91 2.12 0.36 -0.62 2.47 -0.41 -4.79 119.74 114.96 1pu3 s LYS 79 Ca 0.39 -0.81 -0.25 0.00 -1.56 0.00 0.00 55.97 53.74 1pu3 s LYS 79 Cb -0.04 -1.90 -0.10 0.00 -1.46 0.00 0.00 37.83 34.34 1pu3 s LYS 79 CO 0.24 0.40 0.98 -1.17 0.16 0.00 0.00 175.35 175.96 1pu3 s LEU 80 N -0.27 4.24 -0.18 5.43 1.98 -1.26 -3.04 118.68 125.58 1pu3 s LEU 80 Ca 0.01 1.89 -0.05 0.00 -2.89 0.00 0.00 54.13 53.10 1pu3 s LEU 80 Cb -0.11 -4.12 0.06 0.00 0.66 0.00 0.00 46.19 42.68 1pu3 s LEU 80 CO 0.02 -0.23 0.10 -0.75 -1.89 0.00 0.00 176.35 173.59 1pu3 s LYS 81 N -2.30 0.07 -0.26 1.98 2.20 -0.71 -4.97 119.74 115.75 1pu3 s LYS 81 Ca 0.54 -0.10 -0.21 0.00 -0.36 0.00 0.00 55.97 55.84 1pu3 s LYS 81 Cb -0.19 -1.77 -0.02 0.00 -1.51 0.00 0.00 37.83 34.34 1pu3 s LYS 81 CO 0.24 -0.69 0.66 0.15 -0.36 0.00 0.00 175.35 175.35 1pu3 s LYS 82 N 2.14 4.08 0.26 4.03 1.02 -1.26 0.07 119.74 130.09 1pu3 s LYS 82 Ca 0.03 0.56 0.02 0.00 0.02 0.00 0.00 55.97 56.60 1pu3 s LYS 82 Cb -0.16 -3.66 -0.04 0.00 -0.52 0.00 0.00 37.83 33.45 1pu3 s LYS 82 CO -0.11 -0.46 0.18 -1.12 -0.92 0.00 0.00 175.35 172.92 1pu3 s SER 83 N 1.49 0.97 -0.08 2.83 0.01 0.41 -5.01 113.70 114.31 1pu3 s SER 83 Ca 0.27 -1.53 -0.02 0.00 1.31 0.00 0.00 55.95 55.98 1pu3 s SER 83 Cb -0.15 0.42 0.03 0.00 0.21 0.00 0.00 66.02 66.53 1pu3 s SER 83 CO 0.09 -0.91 0.03 -0.89 0.41 0.00 0.00 173.24 171.98 1pu3 s THR 84 N -3.81 0.17 0.17 1.44 2.01 -1.26 -0.32 115.64 114.05 1pu3 s THR 84 Ca 0.39 0.14 -0.22 0.00 0.31 0.00 0.00 61.69 62.30 1pu3 s THR 84 Cb 0.05 -0.45 0.06 0.00 0.01 0.00 0.00 72.50 72.18 1pu3 s THR 84 CO 0.18 0.14 0.60 0.21 -0.69 0.00 0.00 174.62 175.05 1pu3 s ASN 85 N 2.05 -0.53 0.94 3.53 3.84 -0.64 -4.86 114.94 119.27 1pu3 s ASN 85 Ca 0.04 -0.06 -0.14 0.00 0.21 0.00 0.00 52.86 52.90 1pu3 s ASN 85 Cb -0.13 0.60 0.16 0.00 -0.55 0.00 0.00 41.25 41.34 1pu3 s ASN 85 CO -0.05 -0.99 1.22 -0.54 -2.79 0.00 0.00 177.10 173.94 1pu3 s LYS 86 N -3.77 0.89 -0.05 0.43 1.02 -1.26 -0.48 119.74 116.51 1pu3 s LYS 86 Ca 0.02 -0.07 -0.25 0.00 0.02 0.00 0.00 55.97 55.68 1pu3 s LYS 86 Cb -0.01 -1.84 0.05 0.00 -0.52 0.00 0.00 37.83 35.51 1pu3 s LYS 86 CO -0.11 -2.30 0.56 -0.59 -0.92 0.00 0.00 175.35 171.99 1pu3 s PHE 87 N -3.57 -0.51 -0.29 3.18 -0.12 -1.26 0.68 117.98 116.08 1pu3 s PHE 87 Ca 0.68 0.91 -0.13 0.00 -0.05 0.00 0.00 56.93 58.34 1pu3 s PHE 87 Cb -0.09 0.30 -0.04 0.00 -0.63 0.00 0.00 43.02 42.56 1pu3 s PHE 87 CO 0.52 -0.52 0.29 0.00 -0.05 0.00 0.00 175.22 175.46 1pu3 s VAL 89 N 1.91 3.68 -0.54 0.00 -7.23 0.16 -1.16 120.40 117.22 1pu3 s VAL 89 Ca 0.11 -0.48 -0.28 0.00 -1.81 0.00 0.00 61.98 59.52 1pu3 s VAL 89 Cb -0.16 -2.52 0.03 0.00 0.56 0.00 0.00 36.38 34.29 1pu3 s VAL 89 CO 0.11 0.57 1.12 -0.89 -0.31 0.00 0.00 175.10 175.71 1pu3 s THR 90 N -0.51 4.15 -0.08 5.32 2.01 0.13 -0.18 115.64 126.48 1pu3 s THR 90 Ca 0.08 0.88 -0.24 0.00 0.31 0.00 0.00 61.69 62.72 1pu3 s THR 90 Cb -0.12 -4.65 -0.03 0.00 0.01 0.00 0.00 72.50 67.71 1pu3 s THR 90 CO 0.02 -1.19 0.73 0.00 -0.69 0.00 0.00 174.62 173.49 1pu3 s GLU 92 N 1.00 0.20 -1.59 0.00 2.12 -0.42 -0.40 118.70 119.62 1pu3 s GLU 92 Ca 0.38 0.54 -0.03 0.00 0.36 0.00 0.00 54.97 56.23 1pu3 s GLU 92 Cb -0.18 -0.12 0.01 0.00 0.26 0.00 0.00 34.13 34.10 1pu3 s GLU 92 CO 0.18 -0.17 0.32 0.09 -0.54 0.00 0.00 175.26 175.14 1pu3 n ASN 93 N 4.31 -5.71 -0.85 -1.70 3.02 0.14 -1.68 115.26 112.78 1pu3 n ASN 93 Ca -0.24 -0.15 -0.10 0.00 -0.03 0.00 0.00 54.58 54.06 1pu3 n ASN 93 Cb 0.53 -4.69 -0.03 0.00 -0.61 0.00 0.00 39.78 34.98 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 -3.53 -0.70 -3.81 3.52 6.02 0.16 -4.87 117.38 114.17 1pu3 n GLN 94 Ca -0.16 0.72 -0.13 0.00 -0.01 0.00 0.00 57.00 57.42 1pu3 n GLN 94 Cb 0.64 -4.67 -0.13 0.00 1.02 0.00 0.00 30.24 27.10 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 -2.40 -0.30 -0.29 -1.58 0.00 -0.68 -4.46 121.76 112.06 1pu3 s ALA 95 Ca 0.00 0.43 -0.28 0.00 0.00 0.00 0.00 51.96 52.11 1pu3 s ALA 95 Cb 0.00 -0.26 -0.04 0.00 0.00 0.00 0.00 23.12 22.82 1pu3 s ALA 95 CO 0.00 -0.08 2.11 -2.14 0.00 0.00 0.00 175.76 175.65 1pu3 s PRO 96 N 0.32 3.08 -0.01 0.00 0.02 -1.26 -1.30 135.00 135.85 1pu3 s PRO 96 Ca -0.02 1.76 0.07 0.00 0.02 0.00 0.00 61.00 62.83 1pu3 s PRO 96 Cb -0.03 -4.34 -0.11 0.00 0.02 0.00 0.00 34.50 30.04 1pu3 s PRO 96 CO -0.01 -2.16 0.18 1.33 -0.33 0.00 0.00 177.00 176.00 1pu3 n VAL 97 N 7.67 0.00 -4.27 3.83 0.24 -0.91 -4.09 118.33 120.81 1pu3 n VAL 97 Ca 0.28 -0.19 -0.17 0.00 -2.04 0.00 0.00 64.34 62.22 1pu3 n VAL 97 Cb 0.47 0.44 -0.15 0.00 -1.47 0.00 0.00 33.84 33.13 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 -2.37 0.65 -0.29 6.34 3.76 -1.19 -4.26 115.29 117.93 1pu3 s HIS 98 Ca -0.02 -0.12 -0.09 0.00 -0.15 0.00 0.00 55.06 54.68 1pu3 s HIS 98 Cb 0.05 -0.42 -0.02 0.00 1.11 0.00 0.00 32.58 33.30 1pu3 s HIS 98 CO 0.30 -0.01 0.13 0.12 -0.85 0.00 0.00 174.74 174.42 1pu3 s PHE 99 N -0.15 3.15 -0.04 1.40 5.36 -1.26 0.20 117.98 126.64 1pu3 s PHE 99 Ca 0.03 -0.49 -0.00 0.00 -0.96 0.00 0.00 56.93 55.51 1pu3 s PHE 99 Cb -0.03 -2.32 -0.00 0.00 -0.34 0.00 0.00 43.02 40.33 1pu3 s PHE 99 CO -0.00 -0.41 0.01 0.28 -1.46 0.00 0.00 175.22 173.64 1pu3 h VAL 100 N 5.61 0.00 0.00 3.12 2.07 -1.50 -3.48 116.25 122.08 1pu3 h VAL 100 Ca -0.34 -0.37 0.00 0.00 0.82 0.00 0.00 66.70 66.81 1pu3 h VAL 100 Cb 1.16 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.93 1pu3 h VAL 100 CO 0.60 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.80 1pu3 n GLY 101 N 1.88 0.02 3.91 2.17 0.00 -1.17 -4.99 105.19 107.01 1pu3 n GLY 101 Ca -0.00 -0.99 -0.28 0.00 0.00 0.00 0.00 46.02 44.75 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 5.05 0.00 1.61 -7.23 -1.26 0.33 120.40 116.90 1pu3 s VAL 102 Ca 0.00 -0.05 0.00 0.00 -1.81 0.00 0.00 61.98 60.12 1pu3 s VAL 102 Cb 0.00 -3.75 0.00 0.00 0.56 0.00 0.00 36.38 33.19 1pu3 s VAL 102 CO 0.00 -0.34 0.00 0.61 -0.31 0.00 0.00 175.10 175.06 1pu3 n GLY 103 N -1.02 2.03 3.64 2.32 0.00 0.21 -4.86 105.19 107.53 1pu3 n GLY 103 Ca -0.02 -0.54 -0.11 0.00 0.00 0.00 0.00 46.02 45.34 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 0.41 0.00 1.61 1.04 -1.26 -4.60 113.70 110.90 1pu3 s SER 104 Ca 0.00 -1.26 0.28 0.00 0.48 0.00 0.00 55.95 55.45 1pu3 s SER 104 Cb 0.00 0.74 1.12 0.00 0.10 0.00 0.00 66.02 67.98 1pu3 s SER 104 CO 0.00 -1.45 1.78 0.00 0.98 0.00 0.00 173.24 174.56