#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pu3 n GLN 2 N 0.00 -1.36 -2.05 3.17 1.13 -1.26 -4.98 117.38 112.02 1pu3 n GLN 2 Ca 0.00 0.43 -0.00 0.00 -1.94 0.00 0.00 57.00 55.49 1pu3 n GLN 2 Cb 0.00 -4.08 -0.00 0.00 0.11 0.00 0.00 30.24 26.27 1pu3 n GLN 2 CO 0.00 0.00 0.00 -0.40 -1.44 0.00 0.00 177.06 175.22 1pu3 n ASP 3 N -2.67 0.02 -0.11 1.08 5.68 -1.26 -4.87 116.55 114.42 1pu3 n ASP 3 Ca -0.11 -1.05 -0.04 0.00 -0.50 0.00 0.00 54.79 53.08 1pu3 n ASP 3 Cb 0.60 0.04 0.16 0.00 -1.14 0.00 0.00 41.12 40.77 1pu3 n ASP 3 CO 0.00 0.00 0.00 -0.25 -1.33 0.00 0.00 177.20 175.62 1pu3 h TRP 4 N 1.03 0.85 -0.60 2.11 2.91 -1.85 0.34 115.95 120.74 1pu3 h TRP 4 Ca -0.01 -0.12 -0.05 0.00 1.13 0.00 0.00 58.89 59.85 1pu3 h TRP 4 Cb 0.03 -0.24 -0.02 0.00 -0.51 0.00 0.00 29.16 28.42 1pu3 h TRP 4 CO 0.00 0.78 0.17 -0.07 -1.03 0.00 0.00 178.44 178.29 1pu3 h LEU 5 N 0.75 0.88 -0.38 0.65 -0.00 -1.97 0.99 115.31 116.24 1pu3 h LEU 5 Ca 0.15 -0.22 -0.07 0.00 -0.00 0.00 0.00 57.88 57.74 1pu3 h LEU 5 Cb 0.44 -0.23 -0.01 0.00 -0.00 0.00 0.00 40.66 40.86 1pu3 h LEU 5 CO 0.02 0.87 -0.03 0.74 -0.00 0.00 0.00 178.44 180.03 1pu3 h THR 6 N 0.85 1.27 -0.53 0.22 2.02 -1.84 -2.93 112.91 111.97 1pu3 h THR 6 Ca 0.19 -1.06 0.01 0.00 0.77 0.00 0.00 66.41 66.32 1pu3 h THR 6 Cb 0.31 1.20 -0.03 0.00 -1.74 0.00 0.00 68.15 67.89 1pu3 h THR 6 CO -0.00 0.35 0.35 0.15 0.37 0.00 0.00 175.52 176.74 1pu3 h PHE 7 N 0.51 0.66 0.51 3.16 3.04 0.01 -2.59 116.94 122.24 1pu3 h PHE 7 Ca 0.10 0.02 -0.01 0.00 3.98 0.00 0.00 57.97 62.06 1pu3 h PHE 7 Cb 0.52 -0.22 -0.02 0.00 2.56 0.00 0.00 35.95 38.79 1pu3 h PHE 7 CO 0.04 0.41 -0.49 1.96 -2.02 0.00 0.00 178.31 178.22 1pu3 h GLN 8 N 0.71 -0.96 -0.35 1.11 4.20 -0.77 0.14 115.11 119.19 1pu3 h GLN 8 Ca 0.20 0.07 0.10 0.00 0.06 0.00 0.00 58.65 59.08 1pu3 h GLN 8 Cb -0.07 0.22 -0.01 0.00 0.30 0.00 0.00 27.48 27.92 1pu3 h GLN 8 CO -0.05 -0.64 0.25 0.87 -0.67 0.00 0.00 178.83 178.59 1pu3 h LYS 9 N -0.99 0.00 0.00 1.46 1.57 -1.43 0.29 116.57 117.47 1pu3 h LYS 9 Ca -0.06 0.00 -0.16 0.00 -1.87 0.00 0.00 60.65 58.56 1pu3 h LYS 9 Cb 0.86 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.14 1pu3 h LYS 9 CO -0.05 0.00 -1.45 1.63 -0.57 0.00 0.00 179.45 179.01 1pu3 n LYS 10 N -4.42 0.62 0.00 3.15 5.02 -0.99 -4.62 118.16 116.93 1pu3 n LYS 10 Ca 0.05 0.20 0.00 0.00 -2.02 0.00 0.00 58.31 56.54 1pu3 n LYS 10 Cb 0.43 -1.79 0.00 0.00 -0.02 0.00 0.00 35.03 33.65 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 -2.86 0.00 -3.68 2.13 8.25 0.44 -4.63 115.22 114.88 1pu3 n HIS 11 Ca -0.10 0.00 -0.39 0.00 -0.26 0.00 0.00 57.72 56.97 1pu3 n HIS 11 Cb 0.83 0.00 -0.12 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 -0.14 4.36 0.14 1.59 -1.09 0.96 0.46 121.20 127.48 1pu3 s ILE 12 Ca 0.00 -0.67 0.08 0.00 -2.23 0.00 0.00 60.65 57.83 1pu3 s ILE 12 Cb 0.00 -3.31 -0.04 0.00 -1.58 0.00 0.00 42.46 37.54 1pu3 s ILE 12 CO 0.00 -0.03 -0.18 0.28 -1.23 0.00 0.00 174.94 173.78 1pu3 s THR 13 N 1.55 1.71 -1.19 2.92 -1.32 -0.77 -4.82 115.64 113.72 1pu3 s THR 13 Ca 0.03 -1.79 0.12 0.00 -1.21 0.00 0.00 61.69 58.83 1pu3 s THR 13 Cb -0.18 -1.72 0.26 0.00 -1.51 0.00 0.00 72.50 69.35 1pu3 s THR 13 CO 0.05 -0.27 1.15 -3.20 -2.21 0.00 0.00 174.62 170.14 1pu3 n ASN 14 N 0.52 2.70 -4.18 8.08 5.15 -1.26 -2.94 115.26 123.32 1pu3 n ASN 14 Ca -0.15 -1.84 -0.18 0.00 -0.60 0.00 0.00 54.58 51.81 1pu3 n ASN 14 Cb 0.56 -0.17 -0.12 0.00 -0.53 0.00 0.00 39.78 39.52 1pu3 n ASN 14 CO 0.00 0.00 0.00 0.28 1.40 0.00 0.00 177.26 178.94 1pu3 s THR 15 N -1.01 1.12 0.15 -0.44 -1.32 -1.26 -4.99 115.64 107.89 1pu3 s THR 15 Ca 0.22 -1.40 -0.02 0.00 -1.21 0.00 0.00 61.69 59.28 1pu3 s THR 15 Cb 0.12 -1.16 -0.16 0.00 -1.51 0.00 0.00 72.50 69.79 1pu3 s THR 15 CO 0.17 -0.29 1.35 0.03 -2.21 0.00 0.00 174.62 173.66 1pu3 h ARG 16 N 4.10 0.34 -3.66 7.08 2.47 -1.97 -3.37 114.38 119.36 1pu3 h ARG 16 Ca -0.40 -0.35 -0.73 0.00 -1.26 0.00 0.00 59.98 57.24 1pu3 h ARG 16 Cb 1.19 0.10 -0.32 0.00 -1.65 0.00 0.00 29.97 29.29 1pu3 h ARG 16 CO 0.43 1.03 -0.21 0.16 0.56 0.00 0.00 179.97 181.94 1pu3 s ASP 17 N -7.01 5.73 0.27 7.04 -4.77 -1.26 -4.73 116.67 111.93 1pu3 s ASP 17 Ca -0.05 -2.81 -0.29 0.00 -3.30 0.00 0.00 52.55 46.10 1pu3 s ASP 17 Cb 0.09 -1.97 -0.09 0.00 -1.09 0.00 0.00 42.92 39.86 1pu3 s ASP 17 CO 0.85 -0.43 1.12 0.54 0.70 0.00 0.00 175.17 177.95 1pu3 s VAL 18 N -0.00 3.47 -1.52 2.11 0.11 -1.26 -4.92 120.40 118.39 1pu3 s VAL 18 Ca 0.17 1.44 -0.12 0.00 -2.93 0.00 0.00 61.98 60.53 1pu3 s VAL 18 Cb -0.17 -3.91 -0.00 0.00 -1.53 0.00 0.00 36.38 30.76 1pu3 s VAL 18 CO -0.05 0.33 2.48 -0.67 -3.33 0.00 0.00 175.10 173.86 1pu3 n ASP 19 N 1.37 5.64 -0.20 3.54 2.03 -1.26 -4.70 116.55 122.96 1pu3 n ASP 19 Ca -0.00 -2.75 0.01 0.00 0.52 0.00 0.00 54.79 52.56 1pu3 n ASP 19 Cb 0.45 -1.62 0.11 0.00 -0.72 0.00 0.00 41.12 39.34 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 0.24 0.27 0.00 0.00 3.58 -1.86 0.46 116.42 119.10 1pu3 h ASP 21 Ca 0.32 0.08 -0.43 0.00 0.42 0.00 0.00 57.03 57.42 1pu3 h ASP 21 Cb 0.49 0.05 -0.06 0.00 1.72 0.00 0.00 39.33 41.53 1pu3 h ASP 21 CO -0.43 -0.03 -2.37 -3.20 -2.88 0.00 0.00 179.24 170.34 1pu3 n ASN 22 N -4.53 1.95 0.03 2.28 2.85 -0.66 -4.32 115.26 112.85 1pu3 n ASN 22 Ca 0.31 0.33 0.03 0.00 -0.11 0.00 0.00 54.58 55.14 1pu3 n ASN 22 Cb 1.21 -0.82 0.42 0.00 1.24 0.00 0.00 39.78 41.82 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 -0.94 1.12 0.00 -1.44 2.04 0.07 -1.50 117.51 116.86 1pu3 h ILE 23 Ca -0.65 -0.32 0.00 0.00 1.00 0.00 0.00 64.86 64.89 1pu3 h ILE 23 Cb 1.59 0.67 0.00 0.00 -0.74 0.00 0.00 36.82 38.34 1pu3 h ILE 23 CO -0.38 0.13 -0.20 0.18 0.00 0.00 0.00 178.15 177.88 1pu3 n LEU 24 N -4.43 0.25 0.00 1.44 4.77 0.15 -3.22 117.00 115.96 1pu3 n LEU 24 Ca 0.02 0.32 0.15 0.00 -0.03 0.00 0.00 56.01 56.47 1pu3 n LEU 24 Cb 0.11 -0.39 0.76 0.00 -2.33 0.00 0.00 43.42 41.57 1pu3 n LEU 24 CO 0.36 0.03 1.02 -0.24 -1.33 0.00 0.00 177.39 177.23 1pu3 n SER 25 N -1.57 0.00 -4.76 -1.43 2.88 -0.56 -0.95 113.62 107.22 1pu3 n SER 25 Ca 0.06 -0.13 -0.29 0.00 -1.33 0.00 0.00 58.87 57.18 1pu3 n SER 25 Cb 0.35 -0.29 0.11 0.00 -0.75 0.00 0.00 64.21 63.63 1pu3 n SER 25 CO 0.00 0.00 0.00 0.42 -1.23 0.00 0.00 175.04 174.23 1pu3 s THR 26 N -2.58 2.00 -0.48 2.46 -4.23 -1.20 -4.74 115.64 106.87 1pu3 s THR 26 Ca 0.28 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 60.79 1pu3 s THR 26 Cb 0.20 -2.98 0.00 0.00 1.34 0.00 0.00 72.50 71.06 1pu3 s THR 26 CO 0.46 0.00 0.71 -3.20 -0.54 0.00 0.00 174.62 172.05 1pu3 n ASN 27 N -3.43 1.90 -0.00 3.99 2.85 -1.26 -0.55 115.26 118.75 1pu3 n ASN 27 Ca 0.09 -1.85 0.04 0.00 -0.11 0.00 0.00 54.58 52.76 1pu3 n ASN 27 Cb 0.61 -0.46 -0.07 0.00 1.24 0.00 0.00 39.78 41.10 1pu3 n ASN 27 CO 0.00 0.00 0.00 -0.11 -2.11 0.00 0.00 177.26 175.04 1pu3 n LEU 28 N 0.30 0.08 0.00 1.20 7.94 -1.26 -4.69 117.00 120.57 1pu3 n LEU 28 Ca 0.00 -0.10 0.00 0.00 -1.11 0.00 0.00 56.01 54.80 1pu3 n LEU 28 Cb 0.35 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.30 1pu3 n LEU 28 CO 0.00 0.02 -0.14 0.49 -1.11 0.00 0.00 177.39 176.65 1pu3 n PHE 29 N -1.69 0.00 -2.02 1.96 3.72 -1.02 -4.96 117.46 113.45 1pu3 n PHE 29 Ca -0.01 0.00 -0.20 0.00 -0.05 0.00 0.00 57.45 57.19 1pu3 n PHE 29 Cb 0.22 0.00 -0.04 0.00 -0.94 0.00 0.00 39.48 38.71 1pu3 n PHE 29 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 176.76 177.43 1pu3 n HIS 30 N -0.80 -0.53 -3.35 1.38 8.25 0.29 -2.46 115.22 118.00 1pu3 n HIS 30 Ca 0.00 0.00 -0.17 0.00 -0.26 0.00 0.00 57.72 57.29 1pu3 n HIS 30 Cb 0.11 -3.64 0.07 0.00 1.12 0.00 0.00 29.99 27.64 1pu3 n HIS 30 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1pu3 s LYS 32 N -4.81 1.86 0.10 0.00 0.00 -1.03 -4.72 119.74 111.14 1pu3 s LYS 32 Ca 0.36 0.42 -0.34 0.00 0.00 0.00 0.00 55.97 56.40 1pu3 s LYS 32 Cb -0.06 -1.91 -0.15 0.00 0.00 0.00 0.00 37.83 35.71 1pu3 s LYS 32 CO 0.75 -1.73 1.57 -0.44 0.00 0.00 0.00 175.35 175.51 1pu3 h ASP 33 N -1.16 -1.36 -5.37 0.03 3.32 -1.93 -3.43 116.42 106.52 1pu3 h ASP 33 Ca -0.48 0.12 -0.16 0.00 0.02 0.00 0.00 57.03 56.53 1pu3 h ASP 33 Cb 1.30 0.47 -0.15 0.00 0.22 0.00 0.00 39.33 41.17 1pu3 h ASP 33 CO 0.62 -0.60 -0.65 -1.59 -1.72 0.00 0.00 179.24 175.30 1pu3 s LYS 34 N -5.87 0.84 -0.30 3.56 0.00 -1.25 -0.52 119.74 116.19 1pu3 s LYS 34 Ca -0.17 -1.37 -0.09 0.00 0.00 0.00 0.00 55.97 54.34 1pu3 s LYS 34 Cb 0.05 0.24 0.15 0.00 0.00 0.00 0.00 37.83 38.27 1pu3 s LYS 34 CO 0.61 -0.22 0.72 1.21 0.00 0.00 0.00 175.35 177.68 1pu3 s ASN 35 N -3.01 -1.06 -0.30 0.03 2.47 0.13 -4.96 114.94 108.24 1pu3 s ASN 35 Ca 0.19 1.25 -0.18 0.00 0.42 0.00 0.00 52.86 54.54 1pu3 s ASN 35 Cb 0.08 2.12 -0.02 0.00 -1.45 0.00 0.00 41.25 41.98 1pu3 s ASN 35 CO -0.02 -0.20 0.51 -0.89 -3.72 0.00 0.00 177.10 172.78 1pu3 s THR 36 N 2.81 5.04 0.26 -5.21 2.01 -1.26 -0.61 115.64 118.68 1pu3 s THR 36 Ca -0.00 0.62 -0.04 0.00 0.31 0.00 0.00 61.69 62.58 1pu3 s THR 36 Cb -0.11 -3.89 -0.05 0.00 0.01 0.00 0.00 72.50 68.46 1pu3 s THR 36 CO -0.19 -0.06 0.51 -0.36 -0.69 0.00 0.00 174.62 173.83 1pu3 s PHE 37 N 2.36 3.48 -0.22 4.92 0.40 0.15 -4.70 117.98 124.36 1pu3 s PHE 37 Ca 0.20 0.56 -0.04 0.00 -0.60 0.00 0.00 56.93 57.05 1pu3 s PHE 37 Cb -0.15 -2.04 -0.01 0.00 0.51 0.00 0.00 43.02 41.33 1pu3 s PHE 37 CO 0.11 0.23 -0.03 0.42 0.70 0.00 0.00 175.22 176.65 1pu3 s ILE 38 N -2.02 3.44 -1.00 0.64 1.01 0.17 -0.34 121.20 123.10 1pu3 s ILE 38 Ca 0.42 -0.47 -0.23 0.00 0.00 0.00 0.00 60.65 60.38 1pu3 s ILE 38 Cb -0.11 -2.57 0.06 0.00 0.01 0.00 0.00 42.46 39.85 1pu3 s ILE 38 CO 0.30 0.42 1.42 -0.47 0.00 0.00 0.00 174.94 176.60 1pu3 s TYR 39 N 1.49 2.58 0.04 3.97 5.04 0.16 -1.85 117.35 128.78 1pu3 s TYR 39 Ca 0.06 -0.87 -0.27 0.00 -2.44 0.00 0.00 57.07 53.54 1pu3 s TYR 39 Cb -0.14 -4.66 0.10 0.00 0.35 0.00 0.00 41.96 37.60 1pu3 s TYR 39 CO -0.03 -1.90 1.21 0.45 -1.34 0.00 0.00 175.55 173.94 1pu3 s SER 40 N 4.83 -0.03 0.32 4.32 0.15 -1.15 -4.32 113.70 117.82 1pu3 s SER 40 Ca 0.44 -0.29 -0.06 0.00 0.70 0.00 0.00 55.95 56.74 1pu3 s SER 40 Cb -0.01 0.25 -0.05 0.00 -1.71 0.00 0.00 66.02 64.50 1pu3 s SER 40 CO -0.09 -0.48 0.61 -0.13 1.20 0.00 0.00 173.24 174.34 1pu3 s ARG 41 N -2.27 3.65 0.56 5.44 1.81 -1.26 -4.37 118.95 122.51 1pu3 s ARG 41 Ca 0.22 0.09 0.32 0.00 -1.72 0.00 0.00 55.73 54.64 1pu3 s ARG 41 Cb 0.01 -2.59 1.67 0.00 -0.45 0.00 0.00 34.95 33.59 1pu3 s ARG 41 CO -0.00 0.15 2.14 -1.00 -0.68 0.00 0.00 175.30 175.90 1pu3 h PRO 42 N 1.51 0.00 0.32 3.54 0.13 -1.96 -2.96 132.00 132.58 1pu3 h PRO 42 Ca -0.48 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.64 1pu3 h PRO 42 Cb 1.19 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.32 1pu3 h PRO 42 CO 0.65 0.07 -0.15 0.93 -0.23 0.00 0.00 178.00 179.27 1pu3 h GLU 43 N 0.00 -0.42 0.00 0.86 5.08 -1.98 0.11 114.58 118.24 1pu3 h GLU 43 Ca -0.00 0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 1pu3 h GLU 43 Cb 0.27 0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.61 1pu3 h GLU 43 CO 0.01 -0.15 0.00 -1.00 -1.00 0.00 0.00 179.01 176.87 1pu3 h PRO 44 N -1.03 0.00 0.06 2.33 0.13 -1.97 0.46 132.00 131.97 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 0.46 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.56 1pu3 h PRO 44 CO 0.07 0.00 -1.70 0.28 -0.23 0.00 0.00 178.00 176.43 1pu3 h VAL 45 N 0.00 0.91 0.00 1.56 2.07 -1.50 -3.27 116.25 116.03 1pu3 h VAL 45 Ca 0.00 -2.68 -0.11 0.00 0.82 0.00 0.00 66.70 64.73 1pu3 h VAL 45 Cb 0.18 2.54 -0.02 0.00 -1.52 0.00 0.00 31.29 32.48 1pu3 h VAL 45 CO 0.00 0.69 -0.51 0.50 0.02 0.00 0.00 177.57 178.27 1pu3 h LYS 46 N 0.03 0.00 0.00 1.57 3.64 -0.18 -2.72 116.57 118.91 1pu3 h LYS 46 Ca -0.29 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.08 1pu3 h LYS 46 Cb 2.00 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 33.82 1pu3 h LYS 46 CO 0.10 0.51 -0.05 0.00 -2.27 0.00 0.00 179.45 177.75 1pu3 h ALA 47 N 1.49 1.13 -0.03 5.00 0.00 -0.99 -0.82 119.26 125.04 1pu3 h ALA 47 Ca -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.84 1pu3 h ALA 47 Cb 1.00 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.78 1pu3 h ALA 47 CO 0.07 0.06 -0.06 0.82 0.00 0.00 0.00 179.25 180.13 1pu3 h ILE 48 N 0.00 1.06 -0.63 0.00 2.04 -1.53 -1.36 117.51 117.09 1pu3 h ILE 48 Ca -0.00 -0.28 0.00 0.00 1.00 0.00 0.00 64.86 65.57 1pu3 h ILE 48 Cb 0.27 1.12 0.00 0.00 -0.74 0.00 0.00 36.82 37.47 1pu3 h ILE 48 CO 0.01 0.08 0.00 0.00 0.00 0.00 0.00 178.15 178.24 1pu3 s LYS 50 N -2.06 4.14 0.00 0.00 2.20 -0.52 -1.82 119.74 121.69 1pu3 s LYS 50 Ca 0.52 2.59 0.00 0.00 -0.36 0.00 0.00 55.97 58.72 1pu3 s LYS 50 Cb 0.35 -3.77 0.00 0.00 -1.51 0.00 0.00 37.83 32.89 1pu3 s LYS 50 CO 0.23 -0.88 0.00 0.41 -0.36 0.00 0.00 175.35 174.75 1pu3 n GLY 51 N 4.32 0.45 3.02 5.54 0.00 -1.26 -5.01 105.19 112.26 1pu3 n GLY 51 Ca 0.18 -0.73 -0.32 0.00 0.00 0.00 0.00 46.02 45.15 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 2.64 -0.18 -0.61 -1.09 -0.75 -4.96 121.20 114.25 1pu3 s ILE 52 Ca 0.00 -2.61 -0.19 0.00 -2.23 0.00 0.00 60.65 55.62 1pu3 s ILE 52 Cb 0.00 -2.87 -0.15 0.00 -1.58 0.00 0.00 42.46 37.86 1pu3 s ILE 52 CO 0.00 -0.69 0.18 0.40 -1.23 0.00 0.00 174.94 173.60 1pu3 h ILE 53 N 6.16 0.77 -3.87 2.92 1.08 -1.87 0.40 117.51 123.10 1pu3 h ILE 53 Ca -0.06 -1.87 -0.51 0.00 -0.39 0.00 0.00 64.86 62.03 1pu3 h ILE 53 Cb 0.98 1.74 0.03 0.00 -3.07 0.00 0.00 36.82 36.51 1pu3 h ILE 53 CO 0.61 0.26 0.50 0.00 -0.69 0.00 0.00 178.15 178.83 1pu3 s ALA 54 N -2.44 3.32 -0.49 1.87 0.00 -1.26 0.14 121.76 122.89 1pu3 s ALA 54 Ca -0.23 0.95 -0.32 0.00 0.00 0.00 0.00 51.96 52.36 1pu3 s ALA 54 Cb 0.04 -3.36 -0.12 0.00 0.00 0.00 0.00 23.12 19.67 1pu3 s ALA 54 CO 0.49 -0.34 2.33 0.45 0.00 0.00 0.00 175.76 178.69 1pu3 n SER 55 N 0.70 1.85 -3.85 0.00 2.88 -1.22 -4.55 113.62 109.43 1pu3 n SER 55 Ca 0.01 0.16 -0.21 0.00 -1.33 0.00 0.00 58.87 57.50 1pu3 n SER 55 Cb 0.45 -1.28 -0.17 0.00 -0.75 0.00 0.00 64.21 62.47 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 7.19 0.75 -0.52 -1.46 2.20 0.67 -4.93 119.74 123.64 1pu3 s LYS 56 Ca 1.12 -0.03 -0.29 0.00 -0.36 0.00 0.00 55.97 56.41 1pu3 s LYS 56 Cb -0.77 -0.89 0.03 0.00 -1.51 0.00 0.00 37.83 34.69 1pu3 s LYS 56 CO 0.44 -0.16 1.23 -0.80 -0.36 0.00 0.00 175.35 175.69 1pu3 s ASN 57 N 1.28 6.47 -0.12 1.43 0.01 -1.26 -0.36 114.94 122.39 1pu3 s ASN 57 Ca -0.05 0.35 -0.00 0.00 -0.71 0.00 0.00 52.86 52.45 1pu3 s ASN 57 Cb -0.14 -2.55 -0.02 0.00 0.41 0.00 0.00 41.25 38.95 1pu3 s ASN 57 CO -0.02 -1.42 -0.10 0.68 -1.51 0.00 0.00 177.10 174.73 1pu3 s VAL 58 N 4.96 3.35 -0.12 1.60 -7.23 -0.04 -4.91 120.40 118.00 1pu3 s VAL 58 Ca 0.48 -0.57 -0.11 0.00 -1.81 0.00 0.00 61.98 59.98 1pu3 s VAL 58 Cb -0.08 -2.40 -0.05 0.00 0.56 0.00 0.00 36.38 34.41 1pu3 s VAL 58 CO 0.29 0.54 0.23 -0.22 -0.31 0.00 0.00 175.10 175.62 1pu3 s LEU 59 N 0.04 4.34 0.66 1.32 1.98 -1.26 -0.63 118.68 125.12 1pu3 s LEU 59 Ca -0.03 0.54 -0.16 0.00 -2.89 0.00 0.00 54.13 51.59 1pu3 s LEU 59 Cb -0.14 -2.24 -0.00 0.00 0.66 0.00 0.00 46.19 44.46 1pu3 s LEU 59 CO 0.04 0.29 1.14 0.42 -1.89 0.00 0.00 176.35 176.35 1pu3 s THR 60 N -0.47 2.96 -0.20 3.68 -4.23 -0.80 -4.95 115.64 111.62 1pu3 s THR 60 Ca 0.16 0.48 0.22 0.00 -1.18 0.00 0.00 61.69 61.37 1pu3 s THR 60 Cb -0.13 -3.04 -0.05 0.00 1.34 0.00 0.00 72.50 70.62 1pu3 s THR 60 CO 0.05 -0.24 0.96 0.35 -0.54 0.00 0.00 174.62 175.19 1pu3 n THR 61 N -2.28 0.62 -4.35 3.99 -2.24 -1.26 -4.73 114.28 104.03 1pu3 n THR 61 Ca 0.11 -0.56 -0.19 0.00 -2.27 0.00 0.00 64.05 61.15 1pu3 n THR 61 Cb 0.51 -0.35 -0.10 0.00 -2.10 0.00 0.00 70.33 68.29 1pu3 n THR 61 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 1pu3 s SER 62 N -5.32 2.60 0.19 3.42 0.01 -1.26 -5.08 113.70 108.26 1pu3 s SER 62 Ca -0.02 -1.03 -0.28 0.00 1.31 0.00 0.00 55.95 55.94 1pu3 s SER 62 Cb 0.10 -0.14 -0.08 0.00 0.21 0.00 0.00 66.02 66.11 1pu3 s SER 62 CO 0.80 -0.18 0.86 -1.61 0.41 0.00 0.00 173.24 173.53 1pu3 s GLU 63 N -3.65 4.70 0.34 12.44 8.01 -1.26 -4.40 118.70 134.89 1pu3 s GLU 63 Ca 0.23 1.32 0.08 0.00 0.01 0.00 0.00 54.97 56.61 1pu3 s GLU 63 Cb -0.01 -3.28 -0.04 0.00 -4.31 0.00 0.00 34.13 26.49 1pu3 s GLU 63 CO 0.07 0.52 0.12 -0.06 0.01 0.00 0.00 175.26 175.92 1pu3 s PHE 64 N -1.05 2.69 -0.60 1.61 0.40 0.11 -4.76 117.98 116.39 1pu3 s PHE 64 Ca 0.39 -0.38 -0.23 0.00 -0.60 0.00 0.00 56.93 56.11 1pu3 s PHE 64 Cb -0.24 -1.61 0.06 0.00 0.51 0.00 0.00 43.02 41.74 1pu3 s PHE 64 CO 0.29 0.37 0.94 0.71 0.70 0.00 0.00 175.22 178.22 1pu3 s TYR 65 N -2.43 2.74 0.04 0.36 2.02 -1.26 -1.74 117.35 117.08 1pu3 s TYR 65 Ca 0.37 -0.30 0.00 0.00 -0.37 0.00 0.00 57.07 56.77 1pu3 s TYR 65 Cb -0.02 -4.14 -0.04 0.00 -0.40 0.00 0.00 41.96 37.35 1pu3 s TYR 65 CO 0.22 -1.48 0.14 -0.51 -1.57 0.00 0.00 175.55 172.35 1pu3 s LEU 66 N 3.94 4.11 -0.22 -1.29 1.43 0.14 0.37 118.68 127.17 1pu3 s LEU 66 Ca 0.26 0.19 -0.01 0.00 -1.03 0.00 0.00 54.13 53.53 1pu3 s LEU 66 Cb -0.15 -2.61 0.06 0.00 0.03 0.00 0.00 46.19 43.53 1pu3 s LEU 66 CO 0.14 0.21 -0.01 -0.44 0.23 0.00 0.00 176.35 176.48 1pu3 s SER 67 N -2.18 3.47 -0.19 2.29 0.01 0.53 -1.30 113.70 116.33 1pu3 s SER 67 Ca 0.29 -1.04 -0.09 0.00 1.31 0.00 0.00 55.95 56.42 1pu3 s SER 67 Cb -0.12 -0.93 -0.05 0.00 0.21 0.00 0.00 66.02 65.12 1pu3 s SER 67 CO 0.21 -0.27 0.12 -0.62 0.41 0.00 0.00 173.24 173.10 1pu3 s ASP 68 N 1.59 6.15 -0.26 2.44 2.15 0.20 0.30 116.67 129.24 1pu3 s ASP 68 Ca -0.04 0.23 -0.06 0.00 0.43 0.00 0.00 52.55 53.12 1pu3 s ASP 68 Cb -0.18 -2.07 -0.01 0.00 -0.30 0.00 0.00 42.92 40.36 1pu3 s ASP 68 CO -0.07 0.20 0.05 0.00 -0.17 0.00 0.00 175.17 175.18 1pu3 s ASN 70 N 1.54 1.86 0.27 0.00 2.20 -0.93 -0.69 114.94 119.18 1pu3 s ASN 70 Ca 0.05 -0.30 -0.31 0.00 -0.94 0.00 0.00 52.86 51.36 1pu3 s ASN 70 Cb -0.16 -0.52 -0.13 0.00 -2.00 0.00 0.00 41.25 38.45 1pu3 s ASN 70 CO 0.02 0.12 1.48 0.52 -2.94 0.00 0.00 177.10 176.30 1pu3 n VAL 71 N 3.20 1.05 0.00 3.54 0.31 0.32 -0.23 118.33 126.53 1pu3 n VAL 71 Ca -0.18 -0.26 0.00 0.00 -0.01 0.00 0.00 64.34 63.89 1pu3 n VAL 71 Cb 0.53 -1.68 0.00 0.00 -0.91 0.00 0.00 33.84 31.78 1pu3 n VAL 71 CO 0.00 0.00 0.00 0.35 -1.32 0.00 0.00 176.83 175.86 1pu3 n THR 72 N 1.90 0.00 -0.06 2.52 -2.24 0.79 -4.82 114.28 112.37 1pu3 n THR 72 Ca 0.10 0.00 -0.08 0.00 -2.27 0.00 0.00 64.05 61.79 1pu3 n THR 72 Cb 0.34 -0.05 -0.03 0.00 -2.10 0.00 0.00 70.33 68.49 1pu3 n THR 72 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 1pu3 n SER 73 N 0.00 1.68 -4.78 3.42 3.41 -1.26 -5.00 113.62 111.09 1pu3 n SER 73 Ca 0.00 0.27 -0.34 0.00 -0.26 0.00 0.00 58.87 58.54 1pu3 n SER 73 Cb 0.00 -0.63 0.01 0.00 -0.26 0.00 0.00 64.21 63.33 1pu3 n SER 73 CO 0.00 0.00 0.00 -0.13 -0.16 0.00 0.00 175.04 174.75 1pu3 s ARG 74 N -2.63 3.32 0.11 4.33 0.52 -1.26 -4.99 118.95 118.35 1pu3 s ARG 74 Ca -0.22 1.51 -0.31 0.00 -0.52 0.00 0.00 55.73 56.19 1pu3 s ARG 74 Cb 0.04 -2.01 -0.07 0.00 0.52 0.00 0.00 34.95 33.43 1pu3 s ARG 74 CO 0.32 -0.85 1.33 -1.25 0.02 0.00 0.00 175.30 174.86 1pu3 s PRO 75 N -3.47 4.36 -1.46 3.54 0.04 -1.26 -2.44 135.00 134.32 1pu3 s PRO 75 Ca 0.70 1.98 0.00 0.00 0.04 0.00 0.00 61.00 63.72 1pu3 s PRO 75 Cb -0.22 -3.27 0.00 0.00 0.04 0.00 0.00 34.50 31.05 1pu3 s PRO 75 CO 0.29 -0.37 0.00 0.00 0.04 0.00 0.00 177.00 176.96 1pu3 s LYS 77 N -3.53 3.36 0.18 0.00 2.47 -1.02 -4.89 119.74 116.32 1pu3 s LYS 77 Ca 0.00 -0.64 0.08 0.00 -1.56 0.00 0.00 55.97 53.85 1pu3 s LYS 77 Cb 0.00 -3.12 -0.04 0.00 -1.46 0.00 0.00 37.83 33.21 1pu3 s LYS 77 CO 0.00 -0.24 -0.07 0.71 0.16 0.00 0.00 175.35 175.91 1pu3 s TYR 78 N 1.50 2.69 -0.13 4.03 2.02 -1.26 -0.15 117.35 126.05 1pu3 s TYR 78 Ca 0.05 -0.20 0.00 0.00 -0.37 0.00 0.00 57.07 56.56 1pu3 s TYR 78 Cb -0.15 -1.31 -0.01 0.00 -0.40 0.00 0.00 41.96 40.09 1pu3 s TYR 78 CO -0.01 0.52 -0.14 0.21 -1.57 0.00 0.00 175.55 174.55 1pu3 s LYS 79 N -2.87 3.33 0.31 -0.62 2.20 0.68 -4.79 119.74 117.97 1pu3 s LYS 79 Ca 0.26 -0.71 -0.22 0.00 -0.36 0.00 0.00 55.97 54.93 1pu3 s LYS 79 Cb -0.09 -2.61 -0.09 0.00 -1.51 0.00 0.00 37.83 33.52 1pu3 s LYS 79 CO 0.16 0.16 0.85 -1.17 -0.36 0.00 0.00 175.35 175.00 1pu3 s LEU 80 N 0.47 4.25 -0.21 5.43 1.98 -1.26 -2.20 118.68 127.13 1pu3 s LEU 80 Ca -0.10 1.62 -0.02 0.00 -2.89 0.00 0.00 54.13 52.73 1pu3 s LEU 80 Cb -0.16 -3.96 0.07 0.00 0.66 0.00 0.00 46.19 42.79 1pu3 s LEU 80 CO 0.05 -0.09 0.04 -0.75 -1.89 0.00 0.00 176.35 173.70 1pu3 s LYS 81 N -2.30 0.71 -0.31 1.98 2.20 0.57 -4.95 119.74 117.63 1pu3 s LYS 81 Ca 0.50 -0.54 -0.21 0.00 -0.36 0.00 0.00 55.97 55.36 1pu3 s LYS 81 Cb -0.16 -2.10 -0.01 0.00 -1.51 0.00 0.00 37.83 34.06 1pu3 s LYS 81 CO 0.20 -0.69 0.67 0.15 -0.36 0.00 0.00 175.35 175.32 1pu3 s LYS 82 N 1.81 3.88 0.11 4.03 1.02 -1.26 -0.63 119.74 128.71 1pu3 s LYS 82 Ca 0.00 0.33 -0.04 0.00 0.02 0.00 0.00 55.97 56.28 1pu3 s LYS 82 Cb -0.17 -3.74 -0.03 0.00 -0.52 0.00 0.00 37.83 33.37 1pu3 s LYS 82 CO -0.11 -0.62 0.12 -1.12 -0.92 0.00 0.00 175.35 172.70 1pu3 s SER 83 N 1.66 0.25 -0.19 2.83 0.01 -0.42 -5.03 113.70 112.81 1pu3 s SER 83 Ca 0.27 -0.98 -0.01 0.00 1.31 0.00 0.00 55.95 56.54 1pu3 s SER 83 Cb -0.15 0.32 0.05 0.00 0.21 0.00 0.00 66.02 66.45 1pu3 s SER 83 CO 0.12 -0.74 -0.03 -0.89 0.41 0.00 0.00 173.24 172.11 1pu3 s THR 84 N -3.97 1.09 0.30 1.44 2.01 -1.26 0.27 115.64 115.52 1pu3 s THR 84 Ca 0.15 -0.77 -0.10 0.00 0.31 0.00 0.00 61.69 61.28 1pu3 s THR 84 Cb 0.06 -1.36 0.01 0.00 0.01 0.00 0.00 72.50 71.22 1pu3 s THR 84 CO -0.04 -0.01 0.53 0.21 -0.69 0.00 0.00 174.62 174.63 1pu3 s ASN 85 N 1.62 0.24 1.03 3.53 3.84 -0.71 -4.80 114.94 119.68 1pu3 s ASN 85 Ca -0.01 -1.13 -0.16 0.00 0.21 0.00 0.00 52.86 51.76 1pu3 s ASN 85 Cb -0.17 0.66 0.21 0.00 -0.55 0.00 0.00 41.25 41.40 1pu3 s ASN 85 CO -0.07 -1.28 1.18 -0.54 -2.79 0.00 0.00 177.10 173.59 1pu3 s LYS 86 N -3.44 0.19 -0.22 0.43 -0.14 -1.26 0.05 119.74 115.35 1pu3 s LYS 86 Ca 0.24 -0.02 -0.24 0.00 -1.36 0.00 0.00 55.97 54.58 1pu3 s LYS 86 Cb -0.01 -1.76 0.07 0.00 -1.68 0.00 0.00 37.83 34.44 1pu3 s LYS 86 CO 0.13 -2.78 0.67 -0.59 -0.76 0.00 0.00 175.35 172.02 1pu3 s PHE 87 N -3.35 -0.72 -0.27 3.18 -0.12 -1.26 0.61 117.98 116.05 1pu3 s PHE 87 Ca 0.69 1.67 -0.13 0.00 -0.05 0.00 0.00 56.93 59.10 1pu3 s PHE 87 Cb -0.10 0.27 -0.04 0.00 -0.63 0.00 0.00 43.02 42.52 1pu3 s PHE 87 CO 0.54 -0.40 0.30 0.00 -0.05 0.00 0.00 175.22 175.61 1pu3 s VAL 89 N 1.89 3.93 -0.55 0.00 -7.23 0.20 -1.04 120.40 117.59 1pu3 s VAL 89 Ca 0.12 -0.63 -0.26 0.00 -1.81 0.00 0.00 61.98 59.40 1pu3 s VAL 89 Cb -0.16 -2.71 0.03 0.00 0.56 0.00 0.00 36.38 34.11 1pu3 s VAL 89 CO 0.10 0.43 1.06 -0.89 -0.31 0.00 0.00 175.10 175.49 1pu3 s THR 90 N -1.01 4.22 -0.13 5.32 2.01 0.63 -0.86 115.64 125.82 1pu3 s THR 90 Ca 0.17 0.65 -0.18 0.00 0.31 0.00 0.00 61.69 62.64 1pu3 s THR 90 Cb -0.11 -4.62 -0.04 0.00 0.01 0.00 0.00 72.50 67.74 1pu3 s THR 90 CO 0.08 -1.19 0.47 0.00 -0.69 0.00 0.00 174.62 173.28 1pu3 s GLU 92 N 0.74 0.10 -1.49 0.00 2.12 -0.03 -0.24 118.70 119.91 1pu3 s GLU 92 Ca 0.25 0.37 -0.06 0.00 0.36 0.00 0.00 54.97 55.88 1pu3 s GLU 92 Cb -0.15 -0.16 0.02 0.00 0.26 0.00 0.00 34.13 34.10 1pu3 s GLU 92 CO 0.10 -0.16 0.71 0.09 -0.54 0.00 0.00 175.26 175.46 1pu3 n ASN 93 N 4.12 -5.81 -1.46 -1.70 3.02 0.12 -1.85 115.26 111.70 1pu3 n ASN 93 Ca -0.25 -0.37 -0.14 0.00 -0.03 0.00 0.00 54.58 53.79 1pu3 n ASN 93 Cb 0.52 -4.68 -0.02 0.00 -0.61 0.00 0.00 39.78 34.99 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 -4.19 -1.09 -3.78 3.52 6.02 0.14 -4.93 117.38 113.07 1pu3 n GLN 94 Ca -0.07 0.77 -0.13 0.00 -0.01 0.00 0.00 57.00 57.56 1pu3 n GLN 94 Cb 0.60 -5.01 -0.14 0.00 1.02 0.00 0.00 30.24 26.71 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 -2.66 -0.22 -0.24 -1.58 0.00 -0.77 -4.48 121.76 111.82 1pu3 s ALA 95 Ca 0.00 0.50 -0.28 0.00 0.00 0.00 0.00 51.96 52.18 1pu3 s ALA 95 Cb 0.00 -0.33 -0.04 0.00 0.00 0.00 0.00 23.12 22.74 1pu3 s ALA 95 CO 0.00 -0.12 2.04 -2.14 0.00 0.00 0.00 175.76 175.54 1pu3 s PRO 96 N 0.79 3.30 -0.01 0.00 0.02 -1.26 -0.85 135.00 136.99 1pu3 s PRO 96 Ca -0.06 1.86 0.13 0.00 0.02 0.00 0.00 61.00 62.95 1pu3 s PRO 96 Cb -0.08 -4.29 -0.17 0.00 0.02 0.00 0.00 34.50 29.98 1pu3 s PRO 96 CO -0.04 -1.91 0.39 1.33 -0.33 0.00 0.00 177.00 176.45 1pu3 n VAL 97 N 7.44 0.00 -3.94 3.83 0.24 -0.17 -4.19 118.33 121.54 1pu3 n VAL 97 Ca 0.26 -0.26 -0.10 0.00 -2.04 0.00 0.00 64.34 62.21 1pu3 n VAL 97 Cb 0.45 0.55 -0.10 0.00 -1.47 0.00 0.00 33.84 33.27 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 -2.59 0.19 -0.20 6.34 3.76 -1.19 -4.08 115.29 117.52 1pu3 s HIS 98 Ca -0.01 -0.42 -0.04 0.00 -0.15 0.00 0.00 55.06 54.44 1pu3 s HIS 98 Cb 0.09 -0.14 -0.02 0.00 1.11 0.00 0.00 32.58 33.62 1pu3 s HIS 98 CO 0.53 -0.27 -0.02 0.12 -0.85 0.00 0.00 174.74 174.25 1pu3 s PHE 99 N -1.79 2.99 -0.06 1.40 5.36 -1.26 -0.27 117.98 124.35 1pu3 s PHE 99 Ca -0.12 -0.64 -0.02 0.00 -0.96 0.00 0.00 56.93 55.18 1pu3 s PHE 99 Cb -0.07 -2.08 -0.01 0.00 -0.34 0.00 0.00 43.02 40.53 1pu3 s PHE 99 CO -0.01 -0.35 -0.04 0.28 -1.46 0.00 0.00 175.22 173.64 1pu3 h VAL 100 N 5.50 0.00 0.00 3.12 2.07 -1.43 -3.47 116.25 122.04 1pu3 h VAL 100 Ca -0.37 -0.48 0.00 0.00 0.82 0.00 0.00 66.70 66.67 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 0.60 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.80 1pu3 n GLY 101 N 1.79 -0.35 3.95 2.17 0.00 -1.16 -4.99 105.19 106.60 1pu3 n GLY 101 Ca -0.02 -0.93 -0.25 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 5.28 0.00 1.61 -7.23 -1.26 0.25 120.40 117.05 1pu3 s VAL 102 Ca 0.00 -0.68 0.00 0.00 -1.81 0.00 0.00 61.98 59.49 1pu3 s VAL 102 Cb 0.00 -3.77 0.00 0.00 0.56 0.00 0.00 36.38 33.17 1pu3 s VAL 102 CO 0.00 -0.17 0.00 0.61 -0.31 0.00 0.00 175.10 175.23 1pu3 n GLY 103 N -0.79 1.94 3.82 2.32 0.00 0.20 -4.79 105.19 107.90 1pu3 n GLY 103 Ca -0.07 -0.24 -0.02 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.05 0.00 1.61 1.04 -1.26 -4.52 113.70 110.52 1pu3 s SER 104 Ca 0.00 -0.49 0.04 0.00 0.48 0.00 0.00 55.95 55.99 1pu3 s SER 104 Cb 0.00 0.42 0.03 0.00 0.10 0.00 0.00 66.02 66.57 1pu3 s SER 104 CO 0.00 -0.80 0.63 0.00 0.98 0.00 0.00 173.24 174.04