#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 -4.21 -2.30 0.03 6.02 -1.26 -4.98 117.38 110.69 1pu3 n GLN 2 Ca 0.00 3.13 -0.03 0.00 -0.01 0.00 0.00 57.00 60.10 1pu3 n GLN 2 Cb 0.00 -3.71 -0.01 0.00 1.02 0.00 0.00 30.24 27.54 1pu3 n GLN 2 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 177.06 175.80 1pu3 n ASP 3 N 1.46 0.23 -0.19 1.08 8.00 -1.25 -4.59 116.55 121.30 1pu3 n ASP 3 Ca 0.00 -1.28 0.00 0.00 0.71 0.00 0.00 54.79 54.22 1pu3 n ASP 3 Cb 0.00 0.19 0.10 0.00 -0.02 0.00 0.00 41.12 41.40 1pu3 n ASP 3 CO 0.00 0.00 0.00 -0.25 -0.39 0.00 0.00 177.20 176.56 1pu3 h TRP 4 N 1.12 0.18 -0.56 1.24 -0.00 -1.83 0.59 115.95 116.69 1pu3 h TRP 4 Ca -0.03 0.04 -0.03 0.00 -0.00 0.00 0.00 58.89 58.86 1pu3 h TRP 4 Cb 0.16 0.01 -0.03 0.00 -0.00 0.00 0.00 29.16 29.30 1pu3 h TRP 4 CO 0.00 -0.04 0.24 -0.07 -0.00 0.00 0.00 178.44 178.58 1pu3 h LEU 5 N 0.25 0.76 -0.62 0.65 -0.00 -1.97 0.14 115.31 114.52 1pu3 h LEU 5 Ca 0.31 -0.16 -0.09 0.00 -0.00 0.00 0.00 57.88 57.94 1pu3 h LEU 5 Cb 0.46 -0.20 -0.02 0.00 -0.00 0.00 0.00 40.66 40.90 1pu3 h LEU 5 CO -0.40 0.71 0.02 0.74 -0.00 0.00 0.00 178.44 179.51 1pu3 h THR 6 N 0.77 1.27 -0.35 0.22 2.02 -1.62 -2.56 112.91 112.66 1pu3 h THR 6 Ca 0.19 -1.13 -0.01 0.00 0.77 0.00 0.00 66.41 66.23 1pu3 h THR 6 Cb 0.17 0.77 -0.02 0.00 -1.74 0.00 0.00 68.15 67.33 1pu3 h THR 6 CO -0.02 0.42 0.18 0.15 0.37 0.00 0.00 175.52 176.62 1pu3 h PHE 7 N 0.99 0.50 0.58 3.16 3.04 0.59 -2.63 116.94 123.16 1pu3 h PHE 7 Ca 0.18 -0.02 -0.02 0.00 3.98 0.00 0.00 57.97 62.09 1pu3 h PHE 7 Cb 0.54 -0.16 -0.01 0.00 2.56 0.00 0.00 35.95 38.88 1pu3 h PHE 7 CO 0.04 0.41 -0.46 1.96 -2.02 0.00 0.00 178.31 178.23 1pu3 h GLN 8 N 0.44 -0.98 -0.50 1.11 4.20 -0.61 0.48 115.11 119.26 1pu3 h GLN 8 Ca 0.12 0.07 0.15 0.00 0.06 0.00 0.00 58.65 59.05 1pu3 h GLN 8 Cb 0.09 0.22 -0.02 0.00 0.30 0.00 0.00 27.48 28.07 1pu3 h GLN 8 CO -0.02 -0.65 0.36 0.87 -0.67 0.00 0.00 178.83 178.72 1pu3 h LYS 9 N -1.01 0.00 0.05 1.46 1.57 -1.46 0.44 116.57 117.62 1pu3 h LYS 9 Ca -0.08 0.00 -0.33 0.00 -1.87 0.00 0.00 60.65 58.37 1pu3 h LYS 9 Cb 0.85 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 33.12 1pu3 h LYS 9 CO 0.01 0.00 -1.89 1.63 -0.57 0.00 0.00 179.45 178.63 1pu3 n LYS 10 N -4.37 0.69 0.00 3.15 5.02 -1.00 -4.64 118.16 117.01 1pu3 n LYS 10 Ca 0.09 0.27 0.00 0.00 -2.02 0.00 0.00 58.31 56.65 1pu3 n LYS 10 Cb 0.58 -1.74 0.00 0.00 -0.02 0.00 0.00 35.03 33.85 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 -3.23 0.00 -3.83 2.13 8.25 0.17 -4.67 115.22 114.05 1pu3 n HIS 11 Ca -0.25 0.00 -0.36 0.00 -0.26 0.00 0.00 57.72 56.85 1pu3 n HIS 11 Cb 1.05 0.00 -0.13 0.00 1.12 0.00 0.00 29.99 32.03 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 -0.05 3.86 0.09 1.59 -1.09 0.15 0.38 121.20 126.12 1pu3 s ILE 12 Ca 0.00 -0.33 0.04 0.00 -2.23 0.00 0.00 60.65 58.13 1pu3 s ILE 12 Cb 0.00 -2.79 -0.03 0.00 -1.58 0.00 0.00 42.46 38.06 1pu3 s ILE 12 CO 0.00 0.38 -0.12 0.28 -1.23 0.00 0.00 174.94 174.25 1pu3 s THR 13 N 1.55 0.99 -0.89 2.92 -1.32 -0.64 -4.76 115.64 113.50 1pu3 s THR 13 Ca 0.06 -1.47 0.13 0.00 -1.21 0.00 0.00 61.69 59.20 1pu3 s THR 13 Cb -0.15 -1.19 0.40 0.00 -1.51 0.00 0.00 72.50 70.05 1pu3 s THR 13 CO 0.00 -0.41 1.34 -0.46 -2.21 0.00 0.00 174.62 172.88 1pu3 n ASN 14 N 0.90 3.32 -4.01 8.08 6.94 -1.26 -3.00 115.26 126.22 1pu3 n ASN 14 Ca -0.18 -2.22 -0.15 0.00 -0.02 0.00 0.00 54.58 52.01 1pu3 n ASN 14 Cb 0.56 -0.33 -0.13 0.00 -2.36 0.00 0.00 39.78 37.51 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 -1.39 0.52 0.28 5.53 -1.32 -1.26 -5.00 115.64 112.99 1pu3 s THR 15 Ca 0.31 -0.62 0.07 0.00 -1.21 0.00 0.00 61.69 60.24 1pu3 s THR 15 Cb 0.19 -0.50 0.00 0.00 -1.51 0.00 0.00 72.50 70.68 1pu3 s THR 15 CO 0.17 -0.09 1.65 0.03 -2.21 0.00 0.00 174.62 174.17 1pu3 h ARG 16 N 5.34 0.16 -3.73 7.08 2.47 -1.96 -3.35 114.38 120.39 1pu3 h ARG 16 Ca -0.32 -0.09 -0.76 0.00 -1.26 0.00 0.00 59.98 57.55 1pu3 h ARG 16 Cb 1.19 0.01 -0.29 0.00 -1.65 0.00 0.00 29.97 29.23 1pu3 h ARG 16 CO 0.46 0.64 -0.06 0.16 0.56 0.00 0.00 179.97 181.73 1pu3 s ASP 17 N -6.88 6.23 0.19 7.04 -4.77 -1.26 -4.77 116.67 112.44 1pu3 s ASP 17 Ca -0.03 -2.79 -0.30 0.00 -3.30 0.00 0.00 52.55 46.13 1pu3 s ASP 17 Cb 0.13 -2.08 -0.08 0.00 -1.09 0.00 0.00 42.92 39.80 1pu3 s ASP 17 CO 0.77 -0.49 0.95 0.54 0.70 0.00 0.00 175.17 177.65 1pu3 s VAL 18 N 0.03 4.22 -1.02 2.11 0.11 -1.26 -4.94 120.40 119.65 1pu3 s VAL 18 Ca 0.18 2.06 -0.20 0.00 -2.93 0.00 0.00 61.98 61.09 1pu3 s VAL 18 Cb -0.13 -4.31 -0.09 0.00 -1.53 0.00 0.00 36.38 30.31 1pu3 s VAL 18 CO -0.07 0.42 1.98 0.47 -3.33 0.00 0.00 175.10 174.57 1pu3 n ASP 19 N 2.00 3.08 -0.15 3.54 9.92 -1.26 -4.74 116.55 128.94 1pu3 n ASP 19 Ca -0.00 -2.74 -0.03 0.00 -0.53 0.00 0.00 54.79 51.49 1pu3 n ASP 19 Cb 0.48 -1.38 0.04 0.00 -0.64 0.00 0.00 41.12 39.62 1pu3 n ASP 19 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1pu3 h ASP 21 N 0.04 0.57 0.01 0.00 3.58 -1.89 -0.47 116.42 118.26 1pu3 h ASP 21 Ca 0.23 0.10 -0.35 0.00 0.42 0.00 0.00 57.03 57.43 1pu3 h ASP 21 Cb 0.36 0.01 -0.05 0.00 1.72 0.00 0.00 39.33 41.37 1pu3 h ASP 21 CO -0.46 0.20 -1.94 -3.20 -2.88 0.00 0.00 179.24 170.96 1pu3 n ASN 22 N -4.87 1.93 -0.14 2.28 2.85 -0.87 -4.02 115.26 112.41 1pu3 n ASN 22 Ca 0.20 0.34 -0.02 0.00 -0.11 0.00 0.00 54.58 54.99 1pu3 n ASN 22 Cb 0.50 -0.87 0.22 0.00 1.24 0.00 0.00 39.78 40.87 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 -0.89 1.21 0.00 -1.44 2.04 -0.31 -1.91 117.51 116.21 1pu3 h ILE 23 Ca -0.53 -0.67 0.00 0.00 1.00 0.00 0.00 64.86 64.66 1pu3 h ILE 23 Cb 1.52 0.53 0.00 0.00 -0.74 0.00 0.00 36.82 38.12 1pu3 h ILE 23 CO -0.29 0.27 -0.00 0.18 0.00 0.00 0.00 178.15 178.31 1pu3 n LEU 24 N -4.32 0.06 -0.10 1.44 4.77 -0.19 -2.80 117.00 115.86 1pu3 n LEU 24 Ca 0.05 0.50 0.15 0.00 -0.03 0.00 0.00 56.01 56.69 1pu3 n LEU 24 Cb 0.17 -0.49 0.82 0.00 -2.33 0.00 0.00 43.42 41.59 1pu3 n LEU 24 CO 0.39 -0.01 1.03 -1.20 -1.33 0.00 0.00 177.39 176.27 1pu3 n SER 25 N -1.56 0.33 -4.90 -1.43 7.64 -0.72 -1.41 113.62 111.58 1pu3 n SER 25 Ca 0.07 -0.97 -0.29 0.00 1.01 0.00 0.00 58.87 58.69 1pu3 n SER 25 Cb 0.35 -0.03 0.06 0.00 -1.01 0.00 0.00 64.21 63.57 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 -2.11 2.90 -0.47 0.44 -4.23 -1.12 -4.78 115.64 106.27 1pu3 s THR 26 Ca 0.42 0.20 0.24 0.00 -1.18 0.00 0.00 61.69 61.37 1pu3 s THR 26 Cb 0.21 -3.27 0.26 0.00 1.34 0.00 0.00 72.50 71.04 1pu3 s THR 26 CO 0.38 -0.34 1.72 -3.20 -0.54 0.00 0.00 174.62 172.65 1pu3 n ASN 27 N -3.06 0.71 0.28 3.99 5.15 -1.26 0.50 115.26 121.58 1pu3 n ASN 27 Ca 0.07 0.67 0.16 0.00 -0.60 0.00 0.00 54.58 54.88 1pu3 n ASN 27 Cb 0.59 -0.82 0.83 0.00 -0.53 0.00 0.00 39.78 39.85 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 -3.30 115.31 117.15 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 0.38 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.41 1pu3 h LEU 28 CO 0.00 0.07 -0.74 0.49 -0.34 0.00 0.00 178.44 177.92 1pu3 n PHE 29 N -3.46 0.00 -2.68 1.25 3.72 -0.83 -4.97 117.46 110.49 1pu3 n PHE 29 Ca -0.02 0.00 -0.19 0.00 -0.05 0.00 0.00 57.45 57.20 1pu3 n PHE 29 Cb 0.21 0.00 0.02 0.00 -0.94 0.00 0.00 39.48 38.76 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 -1.92 -1.34 -3.65 1.38 -0.00 0.18 -2.28 115.22 107.60 1pu3 n HIS 30 Ca 0.00 0.27 -0.24 0.00 0.46 0.00 0.00 57.72 58.21 1pu3 n HIS 30 Cb 0.37 -3.81 0.04 0.00 -0.12 0.00 0.00 29.99 26.47 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 -5.79 -0.87 0.01 0.00 0.00 -0.96 -4.85 119.74 107.28 1pu3 s LYS 32 Ca 0.22 0.61 -0.26 0.00 0.00 0.00 0.00 55.97 56.54 1pu3 s LYS 32 Cb -0.06 -1.58 -0.16 0.00 0.00 0.00 0.00 37.83 36.03 1pu3 s LYS 32 CO 0.82 -3.63 1.24 0.38 0.00 0.00 0.00 175.35 174.16 1pu3 h ASP 33 N -2.55 -0.48 -5.26 0.03 2.03 -1.93 -3.43 116.42 104.82 1pu3 h ASP 33 Ca -0.58 -0.11 -0.11 0.00 -0.73 0.00 0.00 57.03 55.50 1pu3 h ASP 33 Cb 1.34 0.12 -0.13 0.00 -0.83 0.00 0.00 39.33 39.83 1pu3 h ASP 33 CO 0.50 -0.13 -0.37 -1.59 -1.03 0.00 0.00 179.24 176.62 1pu3 s LYS 34 N -4.78 1.07 -0.28 4.15 0.00 -1.26 -0.39 119.74 118.26 1pu3 s LYS 34 Ca -0.14 -1.17 -0.21 0.00 0.00 0.00 0.00 55.97 54.45 1pu3 s LYS 34 Cb 0.02 0.35 0.09 0.00 0.00 0.00 0.00 37.83 38.30 1pu3 s LYS 34 CO 0.52 -0.38 0.79 1.21 0.00 0.00 0.00 175.35 177.49 1pu3 s ASN 35 N -2.96 -0.74 -0.31 0.03 2.47 0.08 -4.97 114.94 108.54 1pu3 s ASN 35 Ca 0.16 1.30 -0.11 0.00 0.42 0.00 0.00 52.86 54.63 1pu3 s ASN 35 Cb 0.04 1.32 -0.02 0.00 -1.45 0.00 0.00 41.25 41.13 1pu3 s ASN 35 CO -0.02 -0.22 0.19 -0.89 -3.72 0.00 0.00 177.10 172.45 1pu3 s THR 36 N 0.92 5.00 0.12 -5.21 2.01 -1.26 -0.05 115.64 117.16 1pu3 s THR 36 Ca -0.04 -0.19 -0.06 0.00 0.31 0.00 0.00 61.69 61.70 1pu3 s THR 36 Cb -0.05 -3.51 -0.06 0.00 0.01 0.00 0.00 72.50 68.90 1pu3 s THR 36 CO -0.09 0.10 0.38 -0.36 -0.69 0.00 0.00 174.62 173.96 1pu3 s PHE 37 N 1.69 3.51 -0.27 4.92 0.40 0.98 -4.65 117.98 124.55 1pu3 s PHE 37 Ca 0.06 0.63 -0.07 0.00 -0.60 0.00 0.00 56.93 56.96 1pu3 s PHE 37 Cb -0.17 -2.06 -0.00 0.00 0.51 0.00 0.00 43.02 41.30 1pu3 s PHE 37 CO 0.09 0.46 0.06 0.42 0.70 0.00 0.00 175.22 176.95 1pu3 s ILE 38 N -1.57 3.99 -1.03 0.64 1.01 0.16 -0.49 121.20 123.90 1pu3 s ILE 38 Ca 0.38 -0.53 -0.22 0.00 0.00 0.00 0.00 60.65 60.27 1pu3 s ILE 38 Cb -0.13 -2.98 0.06 0.00 0.01 0.00 0.00 42.46 39.42 1pu3 s ILE 38 CO 0.22 0.19 1.44 -0.47 0.00 0.00 0.00 174.94 176.32 1pu3 s TYR 39 N 1.53 2.61 -0.20 3.97 5.04 0.11 -1.62 117.35 128.79 1pu3 s TYR 39 Ca 0.04 -0.95 -0.32 0.00 -2.44 0.00 0.00 57.07 53.39 1pu3 s TYR 39 Cb -0.16 -4.66 0.15 0.00 0.35 0.00 0.00 41.96 37.63 1pu3 s TYR 39 CO 0.02 -1.89 1.18 0.45 -1.34 0.00 0.00 175.55 173.98 1pu3 s SER 40 N 4.79 -0.17 0.54 4.32 0.15 -1.16 -4.28 113.70 117.88 1pu3 s SER 40 Ca 0.45 0.10 -0.20 0.00 0.70 0.00 0.00 55.95 57.00 1pu3 s SER 40 Cb -0.00 0.16 -0.06 0.00 -1.71 0.00 0.00 66.02 64.41 1pu3 s SER 40 CO -0.09 -0.23 1.13 -0.13 1.20 0.00 0.00 173.24 175.13 1pu3 s ARG 41 N -1.81 3.39 0.42 5.44 1.81 -1.26 -4.48 118.95 122.46 1pu3 s ARG 41 Ca 0.07 1.62 0.11 0.00 -1.72 0.00 0.00 55.73 55.81 1pu3 s ARG 41 Cb -0.01 -2.04 0.95 0.00 -0.45 0.00 0.00 34.95 33.40 1pu3 s ARG 41 CO -0.04 -0.82 1.99 -1.00 -0.68 0.00 0.00 175.30 174.75 1pu3 h PRO 42 N 1.27 0.48 0.57 3.54 0.13 -1.96 -2.73 132.00 133.30 1pu3 h PRO 42 Ca -0.50 -0.03 -0.03 0.00 -0.87 0.00 0.00 66.00 64.57 1pu3 h PRO 42 Cb 1.26 -0.11 0.01 0.00 0.13 0.00 0.00 31.00 32.29 1pu3 h PRO 42 CO 0.57 0.32 -0.27 0.93 -0.23 0.00 0.00 178.00 179.31 1pu3 h GLU 43 N 0.49 -0.74 -0.90 0.86 3.07 -1.98 0.34 114.58 115.74 1pu3 h GLU 43 Ca 0.26 0.05 0.26 0.00 -0.50 0.00 0.00 59.36 59.42 1pu3 h GLU 43 Cb 0.37 0.17 -0.04 0.00 -0.84 0.00 0.00 28.75 28.41 1pu3 h GLU 43 CO -0.07 -0.43 0.64 -1.35 -1.40 0.00 0.00 179.01 176.39 1pu3 h PRO 44 N -0.95 0.02 0.11 2.33 0.11 -1.92 0.27 132.00 131.97 1pu3 h PRO 44 Ca -0.08 -0.00 -0.32 0.00 0.11 0.00 0.00 66.00 65.71 1pu3 h PRO 44 Cb 0.65 -0.01 -0.01 0.00 0.11 0.00 0.00 31.00 31.74 1pu3 h PRO 44 CO 0.13 0.02 -1.69 0.28 -0.21 0.00 0.00 178.00 176.53 1pu3 h VAL 45 N 0.02 0.96 0.00 3.15 2.07 -1.16 -3.13 116.25 118.17 1pu3 h VAL 45 Ca 0.43 -2.65 -0.03 0.00 0.82 0.00 0.00 66.70 65.27 1pu3 h VAL 45 Cb 1.68 2.65 -0.00 0.00 -1.52 0.00 0.00 31.29 34.09 1pu3 h VAL 45 CO -0.02 0.79 -0.15 0.50 0.02 0.00 0.00 177.57 178.72 1pu3 h LYS 46 N 0.06 0.00 0.00 1.57 3.64 0.27 -2.41 116.57 119.70 1pu3 h LYS 46 Ca -0.30 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.05 1pu3 h LYS 46 Cb 2.03 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 33.84 1pu3 h LYS 46 CO 0.13 0.15 -0.12 0.00 -2.27 0.00 0.00 179.45 177.34 1pu3 h ALA 47 N 1.85 1.30 -0.11 5.00 0.00 -0.43 -1.67 119.26 125.20 1pu3 h ALA 47 Ca -0.00 -0.11 -0.07 0.00 0.00 0.00 0.00 54.91 54.73 1pu3 h ALA 47 Cb 0.61 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.36 1pu3 h ALA 47 CO 0.02 0.15 -0.26 0.82 0.00 0.00 0.00 179.25 179.98 1pu3 h ILE 48 N 0.00 1.23 -0.60 0.00 2.04 -1.45 -2.76 117.51 115.97 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 0.33 1.44 0.00 0.00 -0.74 0.00 0.00 36.82 37.85 1pu3 h ILE 48 CO 0.02 0.33 0.00 0.00 0.00 0.00 0.00 178.15 178.49 1pu3 s LYS 50 N -1.45 3.11 0.00 0.00 2.20 -1.00 -1.30 119.74 121.30 1pu3 s LYS 50 Ca 0.45 1.85 0.00 0.00 -0.36 0.00 0.00 55.97 57.91 1pu3 s LYS 50 Cb 0.27 -4.35 0.00 0.00 -1.51 0.00 0.00 37.83 32.24 1pu3 s LYS 50 CO 0.25 -2.13 0.00 0.41 -0.36 0.00 0.00 175.35 173.53 1pu3 n GLY 51 N 5.71 0.63 3.23 5.54 0.00 -1.26 -5.04 105.19 113.99 1pu3 n GLY 51 Ca 0.29 0.00 -0.42 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 4.68 -0.15 -0.61 -1.09 -0.42 -4.90 121.20 116.71 1pu3 s ILE 52 Ca 0.00 -2.32 -0.22 0.00 -2.23 0.00 0.00 60.65 55.88 1pu3 s ILE 52 Cb 0.00 -3.99 -0.20 0.00 -1.58 0.00 0.00 42.46 36.70 1pu3 s ILE 52 CO 0.00 -0.90 0.50 0.40 -1.23 0.00 0.00 174.94 173.70 1pu3 h ILE 53 N 5.39 1.27 -3.43 2.92 5.03 -1.87 0.41 117.51 127.23 1pu3 h ILE 53 Ca -0.05 -2.05 -0.52 0.00 -0.12 0.00 0.00 64.86 62.12 1pu3 h ILE 53 Cb 1.03 2.49 0.03 0.00 -3.03 0.00 0.00 36.82 37.34 1pu3 h ILE 53 CO 0.80 0.43 0.60 0.00 -0.68 0.00 0.00 178.15 179.30 1pu3 s ALA 54 N -2.32 3.48 -0.45 1.87 0.00 -1.26 -0.00 121.76 123.07 1pu3 s ALA 54 Ca -0.18 1.03 -0.33 0.00 0.00 0.00 0.00 51.96 52.48 1pu3 s ALA 54 Cb -0.01 -3.45 -0.12 0.00 0.00 0.00 0.00 23.12 19.55 1pu3 s ALA 54 CO 0.54 -0.46 2.30 0.43 0.00 0.00 0.00 175.76 178.57 1pu3 n SER 55 N 2.60 1.95 -3.69 0.00 7.64 -1.24 -4.63 113.62 116.24 1pu3 n SER 55 Ca 0.05 0.21 -0.18 0.00 1.01 0.00 0.00 58.87 59.97 1pu3 n SER 55 Cb 0.44 -1.28 -0.17 0.00 -1.01 0.00 0.00 64.21 62.19 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 6.95 -0.03 -0.09 1.43 2.20 0.64 -4.94 119.74 125.89 1pu3 s LYS 56 Ca 1.11 0.40 -0.30 0.00 -0.36 0.00 0.00 55.97 56.82 1pu3 s LYS 56 Cb -0.78 -0.39 -0.03 0.00 -1.51 0.00 0.00 37.83 35.12 1pu3 s LYS 56 CO 0.45 -0.29 1.26 0.54 -0.36 0.00 0.00 175.35 176.95 1pu3 s ASN 57 N 1.97 6.97 -0.02 1.43 4.22 -1.26 0.26 114.94 128.51 1pu3 s ASN 57 Ca 0.01 1.82 0.06 0.00 -2.14 0.00 0.00 52.86 52.62 1pu3 s ASN 57 Cb -0.12 -2.55 -0.01 0.00 1.28 0.00 0.00 41.25 39.85 1pu3 s ASN 57 CO -0.04 -0.68 -0.19 0.68 -2.04 0.00 0.00 177.10 174.83 1pu3 s VAL 58 N 2.76 1.53 -0.09 3.54 -7.23 0.07 -4.94 120.40 116.05 1pu3 s VAL 58 Ca 0.57 -0.82 -0.15 0.00 -1.81 0.00 0.00 61.98 59.77 1pu3 s VAL 58 Cb -0.25 -1.28 -0.05 0.00 0.56 0.00 0.00 36.38 35.37 1pu3 s VAL 58 CO 0.20 0.43 0.37 -0.22 -0.31 0.00 0.00 175.10 175.58 1pu3 s LEU 59 N -0.38 4.34 0.43 1.32 1.98 -1.26 -0.80 118.68 124.32 1pu3 s LEU 59 Ca 0.06 0.74 -0.23 0.00 -2.89 0.00 0.00 54.13 51.81 1pu3 s LEU 59 Cb -0.08 -2.51 -0.08 0.00 0.66 0.00 0.00 46.19 44.18 1pu3 s LEU 59 CO -0.00 0.17 1.10 0.42 -1.89 0.00 0.00 176.35 176.15 1pu3 s THR 60 N -0.13 3.48 0.10 3.68 -4.23 -0.42 -4.94 115.64 113.18 1pu3 s THR 60 Ca 0.21 1.10 0.23 0.00 -1.18 0.00 0.00 61.69 62.04 1pu3 s THR 60 Cb -0.15 -3.55 0.21 0.00 1.34 0.00 0.00 72.50 70.35 1pu3 s THR 60 CO 0.09 -0.03 1.78 0.71 -0.54 0.00 0.00 174.62 176.63 1pu3 h THR 61 N 1.99 0.61 -3.03 3.99 1.35 -1.97 -3.43 112.91 112.41 1pu3 h THR 61 Ca -0.49 -1.25 -0.42 0.00 -0.55 0.00 0.00 66.41 63.70 1pu3 h THR 61 Cb 1.23 1.84 -0.15 0.00 -1.73 0.00 0.00 68.15 69.35 1pu3 h THR 61 CO 0.61 0.26 -0.73 -0.44 -0.25 0.00 0.00 175.52 174.96 1pu3 s SER 62 N -6.24 2.37 -0.09 5.36 0.01 -1.26 -5.07 113.70 108.78 1pu3 s SER 62 Ca 0.01 -1.01 -0.18 0.00 1.31 0.00 0.00 55.95 56.08 1pu3 s SER 62 Cb 0.10 -0.10 -0.05 0.00 0.21 0.00 0.00 66.02 66.18 1pu3 s SER 62 CO 0.65 -0.20 0.49 -1.61 0.41 0.00 0.00 173.24 172.98 1pu3 s GLU 63 N -3.61 4.29 0.34 12.44 2.02 -1.26 -4.14 118.70 128.78 1pu3 s GLU 63 Ca 0.20 0.49 0.07 0.00 0.02 0.00 0.00 54.97 55.76 1pu3 s GLU 63 Cb -0.00 -3.40 -0.02 0.00 0.10 0.00 0.00 34.13 30.81 1pu3 s GLU 63 CO 0.05 0.25 0.40 -0.06 0.02 0.00 0.00 175.26 175.91 1pu3 s PHE 64 N 0.32 3.02 -0.73 1.61 0.40 0.10 -4.66 117.98 118.04 1pu3 s PHE 64 Ca 0.27 -0.26 -0.27 0.00 -0.60 0.00 0.00 56.93 56.07 1pu3 s PHE 64 Cb -0.16 -1.91 0.03 0.00 0.51 0.00 0.00 43.02 41.49 1pu3 s PHE 64 CO 0.12 0.07 1.26 0.71 0.70 0.00 0.00 175.22 178.08 1pu3 s TYR 65 N -2.23 2.31 0.01 0.36 2.02 -1.26 -1.73 117.35 116.83 1pu3 s TYR 65 Ca 0.43 -0.07 -0.01 0.00 -0.37 0.00 0.00 57.07 57.05 1pu3 s TYR 65 Cb -0.08 -4.61 -0.04 0.00 -0.40 0.00 0.00 41.96 36.83 1pu3 s TYR 65 CO 0.29 -2.05 0.16 -0.51 -1.57 0.00 0.00 175.55 171.87 1pu3 s LEU 66 N 5.64 4.24 -0.21 -1.29 1.43 0.73 0.05 118.68 129.28 1pu3 s LEU 66 Ca 0.35 0.27 -0.01 0.00 -1.03 0.00 0.00 54.13 53.71 1pu3 s LEU 66 Cb -0.08 -2.60 0.06 0.00 0.03 0.00 0.00 46.19 43.59 1pu3 s LEU 66 CO 0.15 0.24 -0.02 -0.44 0.23 0.00 0.00 176.35 176.51 1pu3 s SER 67 N -2.03 3.32 -0.26 2.29 0.01 0.35 -0.42 113.70 116.96 1pu3 s SER 67 Ca 0.28 -0.96 -0.12 0.00 1.31 0.00 0.00 55.95 56.46 1pu3 s SER 67 Cb -0.13 -0.91 -0.05 0.00 0.21 0.00 0.00 66.02 65.15 1pu3 s SER 67 CO 0.20 -0.25 0.23 -0.62 0.41 0.00 0.00 173.24 173.20 1pu3 s ASP 68 N 1.61 6.11 -0.32 2.44 -1.08 0.11 -0.01 116.67 125.54 1pu3 s ASP 68 Ca -0.03 0.11 -0.11 0.00 -0.52 0.00 0.00 52.55 51.99 1pu3 s ASP 68 Cb -0.18 -2.14 -0.02 0.00 -1.46 0.00 0.00 42.92 39.12 1pu3 s ASP 68 CO -0.07 -0.05 0.19 0.00 0.52 0.00 0.00 175.17 175.76 1pu3 s ASN 70 N 1.69 1.87 0.26 0.00 2.20 -1.18 -0.74 114.94 119.05 1pu3 s ASN 70 Ca 0.06 -0.57 -0.29 0.00 -0.94 0.00 0.00 52.86 51.11 1pu3 s ASN 70 Cb -0.17 -0.09 -0.09 0.00 -2.00 0.00 0.00 41.25 38.90 1pu3 s ASN 70 CO 0.09 -0.00 0.94 0.54 -2.94 0.00 0.00 177.10 175.73 1pu3 s VAL 71 N -1.10 4.10 0.00 3.54 0.11 0.48 -1.76 120.40 125.78 1pu3 s VAL 71 Ca 0.01 2.01 0.00 0.00 -2.93 0.00 0.00 61.98 61.07 1pu3 s VAL 71 Cb -0.09 -4.23 0.00 0.00 -1.53 0.00 0.00 36.38 30.52 1pu3 s VAL 71 CO 0.02 0.39 0.00 0.35 -3.33 0.00 0.00 175.10 172.54 1pu3 n THR 72 N 1.21 0.00 1.17 5.04 -2.24 0.41 -4.91 114.28 114.96 1pu3 n THR 72 Ca -0.01 0.00 0.14 0.00 -2.27 0.00 0.00 64.05 61.91 1pu3 n THR 72 Cb 0.48 -0.42 0.57 0.00 -2.10 0.00 0.00 70.33 68.86 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 0.21 -4.67 3.42 3.41 -1.26 -4.78 113.62 109.95 1pu3 n SER 73 Ca 0.00 -0.01 -0.35 0.00 -0.26 0.00 0.00 58.87 58.25 1pu3 n SER 73 Cb 0.00 -0.22 -0.09 0.00 -0.26 0.00 0.00 64.21 63.64 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 -2.80 3.73 -0.20 4.33 0.52 -1.26 -5.03 118.95 118.23 1pu3 s ARG 74 Ca 0.19 -0.33 -0.38 0.00 -0.52 0.00 0.00 55.73 54.69 1pu3 s ARG 74 Cb 0.19 -3.13 -0.14 0.00 0.52 0.00 0.00 34.95 32.39 1pu3 s ARG 74 CO 0.54 0.41 1.78 -2.30 0.02 0.00 0.00 175.30 175.74 1pu3 n PRO 75 N 3.10 1.51 -2.22 3.54 -0.02 -1.26 -1.06 135.00 138.58 1pu3 n PRO 75 Ca -0.17 0.55 -0.15 0.00 -2.02 0.00 0.00 63.50 61.71 1pu3 n PRO 75 Cb 0.53 -2.29 -0.02 0.00 -0.02 0.00 0.00 33.50 31.70 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 -4.67 3.49 0.27 0.00 -0.14 -0.22 -4.86 119.74 113.60 1pu3 s LYS 77 Ca 0.00 -0.60 0.12 0.00 -1.36 0.00 0.00 55.97 54.13 1pu3 s LYS 77 Cb 0.00 -2.91 -0.05 0.00 -1.68 0.00 0.00 37.83 33.19 1pu3 s LYS 77 CO 0.00 0.04 -0.19 0.71 -0.76 0.00 0.00 175.35 175.15 1pu3 s TYR 78 N 0.86 2.32 0.05 3.18 2.02 -1.26 -0.44 117.35 124.07 1pu3 s TYR 78 Ca -0.01 -0.33 0.06 0.00 -0.37 0.00 0.00 57.07 56.42 1pu3 s TYR 78 Cb -0.15 -1.03 -0.04 0.00 -0.40 0.00 0.00 41.96 40.35 1pu3 s TYR 78 CO 0.01 0.68 -0.12 -1.59 -1.57 0.00 0.00 175.55 172.96 1pu3 s LYS 79 N -3.39 2.25 0.10 -0.62 -2.85 -0.72 -4.86 119.74 109.65 1pu3 s LYS 79 Ca 0.29 -0.91 -0.21 0.00 -1.00 0.00 0.00 55.97 54.14 1pu3 s LYS 79 Cb -0.06 -2.33 -0.07 0.00 -2.06 0.00 0.00 37.83 33.31 1pu3 s LYS 79 CO 0.15 0.55 0.64 -0.51 0.10 0.00 0.00 175.35 176.27 1pu3 s LEU 80 N -1.68 4.55 -0.29 2.77 1.43 -1.26 -3.09 118.68 121.11 1pu3 s LEU 80 Ca 0.18 1.39 0.00 0.00 -1.03 0.00 0.00 54.13 54.67 1pu3 s LEU 80 Cb -0.11 -3.03 0.09 0.00 0.03 0.00 0.00 46.19 43.17 1pu3 s LEU 80 CO 0.09 0.25 0.05 -0.75 0.23 0.00 0.00 176.35 176.22 1pu3 s LYS 81 N -1.13 1.05 -0.32 1.70 2.20 -0.35 -4.97 119.74 117.92 1pu3 s LYS 81 Ca 0.31 -1.15 -0.16 0.00 -0.36 0.00 0.00 55.97 54.60 1pu3 s LYS 81 Cb -0.21 -2.37 -0.02 0.00 -1.51 0.00 0.00 37.83 33.73 1pu3 s LYS 81 CO 0.21 -0.86 0.43 0.15 -0.36 0.00 0.00 175.35 174.92 1pu3 s LYS 82 N 1.45 3.73 0.28 4.03 1.02 -1.26 0.07 119.74 129.06 1pu3 s LYS 82 Ca 0.06 -0.15 0.03 0.00 0.02 0.00 0.00 55.97 55.93 1pu3 s LYS 82 Cb -0.18 -3.76 -0.04 0.00 -0.52 0.00 0.00 37.83 33.34 1pu3 s LYS 82 CO -0.16 -0.50 0.20 -1.12 -0.92 0.00 0.00 175.35 172.85 1pu3 s SER 83 N 1.71 1.07 -0.17 2.83 0.01 0.44 -5.01 113.70 114.58 1pu3 s SER 83 Ca 0.16 -1.58 -0.02 0.00 1.31 0.00 0.00 55.95 55.82 1pu3 s SER 83 Cb -0.16 0.46 0.05 0.00 0.21 0.00 0.00 66.02 66.58 1pu3 s SER 83 CO 0.12 -0.94 0.00 -0.89 0.41 0.00 0.00 173.24 171.94 1pu3 s THR 84 N -3.75 0.70 0.12 1.44 2.01 -1.26 -0.19 115.64 114.71 1pu3 s THR 84 Ca 0.39 -0.49 -0.19 0.00 0.31 0.00 0.00 61.69 61.71 1pu3 s THR 84 Cb 0.05 -1.05 0.05 0.00 0.01 0.00 0.00 72.50 71.56 1pu3 s THR 84 CO 0.20 -0.03 0.49 0.20 -0.69 0.00 0.00 174.62 174.78 1pu3 s ASN 85 N 1.80 -0.38 1.06 3.53 -0.87 -0.70 -4.83 114.94 114.54 1pu3 s ASN 85 Ca 0.00 -0.12 -0.16 0.00 -1.57 0.00 0.00 52.86 51.01 1pu3 s ASN 85 Cb -0.16 0.52 0.22 0.00 -0.02 0.00 0.00 41.25 41.81 1pu3 s ASN 85 CO -0.07 -0.86 1.18 -0.54 -2.57 0.00 0.00 177.10 174.23 1pu3 s LYS 86 N -3.51 -0.09 0.04 -0.60 1.02 -1.26 -0.72 119.74 114.61 1pu3 s LYS 86 Ca 0.01 -0.07 -0.23 0.00 0.02 0.00 0.00 55.97 55.69 1pu3 s LYS 86 Cb 0.00 -1.73 0.05 0.00 -0.52 0.00 0.00 37.83 35.64 1pu3 s LYS 86 CO -0.10 -2.96 0.54 -0.59 -0.92 0.00 0.00 175.35 171.32 1pu3 s PHE 87 N -3.33 -0.46 -0.31 3.18 -0.12 -1.26 0.12 117.98 115.80 1pu3 s PHE 87 Ca 0.70 0.56 -0.12 0.00 -0.05 0.00 0.00 56.93 58.02 1pu3 s PHE 87 Cb -0.09 0.36 -0.03 0.00 -0.63 0.00 0.00 43.02 42.62 1pu3 s PHE 87 CO 0.55 -0.64 0.23 0.00 -0.05 0.00 0.00 175.22 175.31 1pu3 s VAL 89 N 1.77 4.18 -0.57 0.00 -7.23 0.02 -0.89 120.40 117.68 1pu3 s VAL 89 Ca 0.07 -0.29 -0.28 0.00 -1.81 0.00 0.00 61.98 59.67 1pu3 s VAL 89 Cb -0.17 -2.76 0.03 0.00 0.56 0.00 0.00 36.38 34.05 1pu3 s VAL 89 CO 0.11 0.60 1.17 -0.89 -0.31 0.00 0.00 175.10 175.77 1pu3 s THR 90 N -0.79 4.06 -0.18 5.32 2.01 0.76 -0.75 115.64 126.08 1pu3 s THR 90 Ca 0.12 0.88 -0.24 0.00 0.31 0.00 0.00 61.69 62.76 1pu3 s THR 90 Cb -0.11 -4.70 -0.02 0.00 0.01 0.00 0.00 72.50 67.67 1pu3 s THR 90 CO 0.02 -1.30 0.78 0.00 -0.69 0.00 0.00 174.62 173.43 1pu3 s GLU 92 N 2.07 -0.04 -1.51 0.00 2.12 0.33 -0.26 118.70 121.40 1pu3 s GLU 92 Ca 0.36 0.28 -0.06 0.00 0.36 0.00 0.00 54.97 55.91 1pu3 s GLU 92 Cb -0.16 -0.33 0.01 0.00 0.26 0.00 0.00 34.13 33.92 1pu3 s GLU 92 CO 0.12 -0.22 0.69 0.09 -0.54 0.00 0.00 175.26 175.39 1pu3 n ASN 93 N 4.58 -5.93 -0.82 -1.70 3.02 0.10 -1.71 115.26 112.80 1pu3 n ASN 93 Ca -0.19 -0.35 -0.10 0.00 -0.03 0.00 0.00 54.58 53.91 1pu3 n ASN 93 Cb 0.50 -4.77 -0.03 0.00 -0.61 0.00 0.00 39.78 34.86 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 -4.17 -0.70 -3.82 3.52 6.02 0.14 -4.89 117.38 113.49 1pu3 n GLN 94 Ca -0.08 0.77 -0.13 0.00 -0.01 0.00 0.00 57.00 57.55 1pu3 n GLN 94 Cb 0.60 -4.71 -0.14 0.00 1.02 0.00 0.00 30.24 27.01 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 -2.39 -0.21 -0.05 -1.58 0.00 -0.70 -4.33 121.76 112.51 1pu3 s ALA 95 Ca 0.00 0.34 -0.29 0.00 0.00 0.00 0.00 51.96 52.01 1pu3 s ALA 95 Cb 0.00 -0.22 -0.08 0.00 0.00 0.00 0.00 23.12 22.83 1pu3 s ALA 95 CO 0.00 -0.07 2.06 -2.30 0.00 0.00 0.00 175.76 175.45 1pu3 n PRO 96 N 3.36 2.56 -0.05 0.00 -0.02 -1.26 -0.51 135.00 139.07 1pu3 n PRO 96 Ca -0.16 0.87 -0.06 0.00 -2.02 0.00 0.00 63.50 62.13 1pu3 n PRO 96 Cb 0.57 -3.09 -0.07 0.00 -0.02 0.00 0.00 33.50 30.89 1pu3 n PRO 96 CO 0.00 0.00 0.00 1.33 1.98 0.00 0.00 175.50 178.81 1pu3 n VAL 97 N 6.31 0.71 -4.19 -1.45 0.24 0.25 -3.54 118.33 116.66 1pu3 n VAL 97 Ca 0.23 -0.39 -0.17 0.00 -2.04 0.00 0.00 64.34 61.97 1pu3 n VAL 97 Cb 0.42 -0.80 -0.11 0.00 -1.47 0.00 0.00 33.84 31.88 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 -2.25 1.24 -0.25 6.34 3.76 -1.20 -3.77 115.29 119.16 1pu3 s HIS 98 Ca -0.09 -0.52 -0.07 0.00 -0.15 0.00 0.00 55.06 54.23 1pu3 s HIS 98 Cb 0.03 -0.68 -0.02 0.00 1.11 0.00 0.00 32.58 33.02 1pu3 s HIS 98 CO 0.38 0.07 0.07 0.12 -0.85 0.00 0.00 174.74 174.53 1pu3 s PHE 99 N -1.75 3.09 -0.13 1.40 5.36 -1.26 -0.17 117.98 124.52 1pu3 s PHE 99 Ca 0.03 -0.53 -0.09 0.00 -0.96 0.00 0.00 56.93 55.38 1pu3 s PHE 99 Cb -0.07 -2.24 -0.06 0.00 -0.34 0.00 0.00 43.02 40.31 1pu3 s PHE 99 CO 0.02 -0.40 0.05 0.28 -1.46 0.00 0.00 175.22 173.71 1pu3 h VAL 100 N 5.60 0.30 0.00 3.12 2.07 -1.37 -3.48 116.25 122.49 1pu3 h VAL 100 Ca -0.38 -1.27 0.00 0.00 0.82 0.00 0.00 66.70 65.87 1pu3 h VAL 100 Cb 1.17 0.61 0.00 0.00 -1.52 0.00 0.00 31.29 31.55 1pu3 h VAL 100 CO 0.58 0.10 0.00 0.61 0.02 0.00 0.00 177.57 178.89 1pu3 n GLY 101 N 1.67 -0.43 3.76 2.17 0.00 -1.18 -4.98 105.19 106.20 1pu3 n GLY 101 Ca -0.07 -1.00 -0.25 0.00 0.00 0.00 0.00 46.02 44.70 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 4.21 0.00 1.61 -7.23 -1.26 0.33 120.40 116.06 1pu3 s VAL 102 Ca 0.00 -1.33 0.00 0.00 -1.81 0.00 0.00 61.98 58.84 1pu3 s VAL 102 Cb 0.00 -3.19 0.00 0.00 0.56 0.00 0.00 36.38 33.75 1pu3 s VAL 102 CO 0.00 -0.21 0.00 0.61 -0.31 0.00 0.00 175.10 175.19 1pu3 n GLY 103 N -0.60 2.05 3.55 2.32 0.00 0.31 -4.82 105.19 108.00 1pu3 n GLY 103 Ca -0.08 -0.29 -0.13 0.00 0.00 0.00 0.00 46.02 45.51 1pu3 n GLY 103 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1pu3 s SER 104 N 0.00 0.73 0.00 1.61 0.01 -1.26 -4.53 113.70 110.26 1pu3 s SER 104 Ca 0.00 -1.41 0.21 0.00 1.31 0.00 0.00 55.95 56.07 1pu3 s SER 104 Cb 0.00 0.70 0.17 0.00 0.21 0.00 0.00 66.02 67.10 1pu3 s SER 104 CO 0.00 -1.37 1.17 0.00 0.41 0.00 0.00 173.24 173.46