#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 0.71 0.22 2.12 0.74 -1.26 -5.12 119.66 117.07 1pu3 s GLN 2 Ca 0.00 1.14 0.05 0.00 0.05 0.00 0.00 55.36 56.60 1pu3 s GLN 2 Cb 0.00 0.18 -0.02 0.00 1.10 0.00 0.00 33.01 34.27 1pu3 s GLN 2 CO 0.00 -0.14 0.16 -0.40 -0.55 0.00 0.00 175.29 174.36 1pu3 n ASP 3 N 3.99 -0.15 -0.37 6.67 5.75 -1.20 -4.56 116.55 126.67 1pu3 n ASP 3 Ca -0.19 -2.41 -0.02 0.00 -0.01 0.00 0.00 54.79 52.16 1pu3 n ASP 3 Cb 0.58 1.00 0.11 0.00 -1.03 0.00 0.00 41.12 41.77 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 1.64 1.26 -0.45 2.11 -0.00 -1.84 0.61 115.95 119.29 1pu3 h TRP 4 Ca -0.16 0.02 -0.14 0.00 -0.00 0.00 0.00 58.89 58.61 1pu3 h TRP 4 Cb 0.77 -0.42 -0.01 0.00 -0.00 0.00 0.00 29.16 29.50 1pu3 h TRP 4 CO 0.00 0.81 -0.27 -0.07 -0.00 0.00 0.00 178.44 178.91 1pu3 h LEU 5 N 1.35 1.01 -0.41 0.65 -0.00 -1.97 0.21 115.31 116.16 1pu3 h LEU 5 Ca 0.36 -0.41 -0.16 0.00 -0.00 0.00 0.00 57.88 57.66 1pu3 h LEU 5 Cb -0.12 -0.28 -0.00 0.00 -0.00 0.00 0.00 40.66 40.25 1pu3 h LEU 5 CO -0.07 1.21 -0.44 0.74 -0.00 0.00 0.00 178.44 179.88 1pu3 h THR 6 N 0.83 1.28 -0.58 0.22 2.02 -1.81 -3.02 112.91 111.85 1pu3 h THR 6 Ca 0.09 -1.62 -0.00 0.00 0.77 0.00 0.00 66.41 65.65 1pu3 h THR 6 Cb 0.86 1.49 -0.03 0.00 -1.74 0.00 0.00 68.15 68.73 1pu3 h THR 6 CO 0.08 0.53 0.35 0.15 0.37 0.00 0.00 175.52 177.00 1pu3 h PHE 7 N 0.68 0.76 0.55 3.16 3.04 0.39 -2.96 116.94 122.55 1pu3 h PHE 7 Ca 0.04 0.00 -0.02 0.00 3.98 0.00 0.00 57.97 61.97 1pu3 h PHE 7 Cb 1.03 -0.25 -0.00 0.00 2.56 0.00 0.00 35.95 39.29 1pu3 h PHE 7 CO 0.06 0.51 -0.33 1.96 -2.02 0.00 0.00 178.31 178.49 1pu3 h GLN 8 N 0.78 -0.79 -0.68 1.11 4.20 -0.89 0.61 115.11 119.45 1pu3 h GLN 8 Ca 0.21 0.05 0.11 0.00 0.06 0.00 0.00 58.65 59.09 1pu3 h GLN 8 Cb -0.03 0.18 -0.04 0.00 0.30 0.00 0.00 27.48 27.89 1pu3 h GLN 8 CO -0.04 -0.53 0.45 0.87 -0.67 0.00 0.00 178.83 178.91 1pu3 h LYS 9 N -0.82 0.45 0.00 1.46 1.57 -1.57 0.48 116.57 118.13 1pu3 h LYS 9 Ca -0.07 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.68 1pu3 h LYS 9 Cb 0.66 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.87 1pu3 h LYS 9 CO 0.08 0.30 -0.88 1.63 -0.57 0.00 0.00 179.45 180.00 1pu3 n LYS 10 N -4.48 0.27 0.00 3.15 5.02 -1.12 -4.51 118.16 116.49 1pu3 n LYS 10 Ca 0.12 0.02 0.00 0.00 -2.02 0.00 0.00 58.31 56.43 1pu3 n LYS 10 Cb 0.42 -1.61 0.00 0.00 -0.02 0.00 0.00 35.03 33.81 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 -1.97 0.00 -3.72 2.13 8.25 0.20 -4.72 115.22 115.39 1pu3 n HIS 11 Ca 0.02 0.00 -0.38 0.00 -0.26 0.00 0.00 57.72 57.11 1pu3 n HIS 11 Cb 0.43 0.00 -0.12 0.00 1.12 0.00 0.00 29.99 31.42 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 -0.18 4.26 0.10 1.59 -1.09 0.16 0.36 121.20 126.40 1pu3 s ILE 12 Ca 0.00 -0.51 0.06 0.00 -2.23 0.00 0.00 60.65 57.96 1pu3 s ILE 12 Cb 0.00 -3.16 -0.03 0.00 -1.58 0.00 0.00 42.46 37.69 1pu3 s ILE 12 CO 0.00 0.11 -0.14 0.28 -1.23 0.00 0.00 174.94 173.96 1pu3 s THR 13 N 1.56 1.26 -0.52 2.92 -1.32 -0.46 -4.79 115.64 114.29 1pu3 s THR 13 Ca 0.04 -1.55 0.15 0.00 -1.21 0.00 0.00 61.69 59.12 1pu3 s THR 13 Cb -0.17 -1.35 0.49 0.00 -1.51 0.00 0.00 72.50 69.96 1pu3 s THR 13 CO 0.04 -0.32 1.40 -0.46 -2.21 0.00 0.00 174.62 173.07 1pu3 n ASN 14 N 0.86 3.73 -3.89 8.08 6.94 -1.26 -2.65 115.26 127.06 1pu3 n ASN 14 Ca -0.18 -2.62 -0.15 0.00 -0.02 0.00 0.00 54.58 51.60 1pu3 n ASN 14 Cb 0.56 -0.45 -0.15 0.00 -2.36 0.00 0.00 39.78 37.38 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 -2.12 0.24 0.07 5.53 -1.32 -1.26 -5.00 115.64 111.78 1pu3 s THR 15 Ca 0.37 -0.06 -0.23 0.00 -1.21 0.00 0.00 61.69 60.56 1pu3 s THR 15 Cb 0.27 -0.25 -0.14 0.00 -1.51 0.00 0.00 72.50 70.86 1pu3 s THR 15 CO 0.13 0.10 1.63 0.03 -2.21 0.00 0.00 174.62 174.30 1pu3 h ARG 16 N 6.52 0.08 -4.05 7.08 2.47 -1.97 -3.33 114.38 121.18 1pu3 h ARG 16 Ca -0.33 -0.01 -0.77 0.00 -1.26 0.00 0.00 59.98 57.61 1pu3 h ARG 16 Cb 1.17 -0.01 -0.24 0.00 -1.65 0.00 0.00 29.97 29.24 1pu3 h ARG 16 CO 0.49 0.18 0.62 0.34 0.56 0.00 0.00 179.97 182.17 1pu3 s ASP 17 N -5.38 7.08 -0.00 7.04 2.15 -1.26 -4.75 116.67 121.54 1pu3 s ASP 17 Ca -0.14 -3.11 -0.30 0.00 0.43 0.00 0.00 52.55 49.43 1pu3 s ASP 17 Cb 0.06 -2.27 -0.05 0.00 -0.30 0.00 0.00 42.92 40.36 1pu3 s ASP 17 CO 0.67 -0.53 1.26 0.54 -0.17 0.00 0.00 175.17 176.94 1pu3 s VAL 18 N 0.09 4.02 -1.33 1.11 0.11 -1.25 -4.92 120.40 118.23 1pu3 s VAL 18 Ca 0.31 1.40 -0.16 0.00 -2.93 0.00 0.00 61.98 60.60 1pu3 s VAL 18 Cb -0.08 -3.90 0.01 0.00 -1.53 0.00 0.00 36.38 30.88 1pu3 s VAL 18 CO -0.07 0.03 2.13 -0.67 -3.33 0.00 0.00 175.10 173.20 1pu3 n ASP 19 N 4.82 3.75 0.09 3.54 -0.08 -1.26 -4.71 116.55 122.70 1pu3 n ASP 19 Ca 0.11 -2.82 0.20 0.00 -1.51 0.00 0.00 54.79 50.76 1pu3 n ASP 19 Cb 0.45 -1.59 0.75 0.00 2.34 0.00 0.00 41.12 43.08 1pu3 n ASP 19 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1pu3 h ASP 21 N 0.00 0.65 0.00 0.00 3.32 -1.88 0.75 116.42 119.26 1pu3 h ASP 21 Ca 0.19 0.09 -0.32 0.00 0.02 0.00 0.00 57.03 57.01 1pu3 h ASP 21 Cb 0.92 -0.03 -0.05 0.00 0.22 0.00 0.00 39.33 40.39 1pu3 h ASP 21 CO -0.00 0.27 -1.84 -3.20 -1.72 0.00 0.00 179.24 172.76 1pu3 n ASN 22 N -4.81 1.91 -0.21 6.45 5.15 -0.70 -4.15 115.26 118.90 1pu3 n ASN 22 Ca 0.19 0.39 -0.03 0.00 -0.60 0.00 0.00 54.58 54.52 1pu3 n ASN 22 Cb 0.46 -0.87 0.07 0.00 -0.53 0.00 0.00 39.78 38.91 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 1.01 0.00 -1.44 2.04 -0.79 -0.70 117.51 116.63 1pu3 h ILE 23 Ca -0.48 -0.23 0.00 0.00 1.00 0.00 0.00 64.86 65.15 1pu3 h ILE 23 Cb 1.39 0.28 0.00 0.00 -0.74 0.00 0.00 36.82 37.75 1pu3 h ILE 23 CO -0.29 0.12 0.00 0.18 0.00 0.00 0.00 178.15 178.16 1pu3 n LEU 24 N -4.78 0.63 0.02 1.44 4.77 0.25 -2.62 117.00 116.71 1pu3 n LEU 24 Ca 0.06 0.59 0.14 0.00 -0.03 0.00 0.00 56.01 56.77 1pu3 n LEU 24 Cb 0.12 -0.43 0.57 0.00 -2.33 0.00 0.00 43.42 41.35 1pu3 n LEU 24 CO 0.31 -0.29 0.93 -0.24 -1.33 0.00 0.00 177.39 176.77 1pu3 n SER 25 N -2.13 0.17 -4.57 -1.43 2.88 -0.28 -0.41 113.62 107.85 1pu3 n SER 25 Ca 0.04 0.49 -0.29 0.00 -1.33 0.00 0.00 58.87 57.79 1pu3 n SER 25 Cb 0.34 -0.53 0.15 0.00 -0.75 0.00 0.00 64.21 63.42 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 -3.02 1.95 -0.99 2.46 -4.23 -1.08 -4.69 115.64 106.04 1pu3 s THR 26 Ca 0.13 0.00 0.23 0.00 -1.18 0.00 0.00 61.69 60.87 1pu3 s THR 26 Cb 0.18 -2.78 0.19 0.00 1.34 0.00 0.00 72.50 71.43 1pu3 s THR 26 CO 0.55 0.00 1.73 -3.20 -0.54 0.00 0.00 174.62 173.16 1pu3 n ASN 27 N -3.85 0.01 0.26 3.99 5.15 -1.26 0.29 115.26 119.85 1pu3 n ASN 27 Ca 0.09 0.50 0.14 0.00 -0.60 0.00 0.00 54.58 54.71 1pu3 n ASN 27 Cb 0.59 -0.50 0.66 0.00 -0.53 0.00 0.00 39.78 40.00 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 -1.90 -3.33 115.31 117.13 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 0.40 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.43 1pu3 h LEU 28 CO 0.00 0.11 -0.64 0.49 -0.34 0.00 0.00 178.44 178.06 1pu3 n PHE 29 N -3.34 0.00 -2.76 1.25 3.72 -1.00 -4.93 117.46 110.39 1pu3 n PHE 29 Ca -0.01 0.00 -0.18 0.00 -0.05 0.00 0.00 57.45 57.21 1pu3 n PHE 29 Cb 0.31 0.00 0.02 0.00 -0.94 0.00 0.00 39.48 38.87 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 -1.80 -1.45 -3.52 1.38 -0.00 0.15 -3.58 115.22 106.39 1pu3 n HIS 30 Ca 0.00 0.34 -0.38 0.00 0.46 0.00 0.00 57.72 58.13 1pu3 n HIS 30 Cb 0.32 -3.83 0.04 0.00 -0.12 0.00 0.00 29.99 26.39 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 -0.33 -1.58 -0.01 0.00 2.85 -1.23 -4.77 118.16 113.09 1pu3 n LYS 32 Ca -0.10 -1.57 -0.11 0.00 -1.05 0.00 0.00 58.31 55.48 1pu3 n LYS 32 Cb 0.69 -1.17 -0.06 0.00 -0.65 0.00 0.00 35.03 33.84 1pu3 n LYS 32 CO 0.00 0.00 0.00 0.22 -0.05 0.00 0.00 177.40 177.57 1pu3 h ASP 33 N -1.72 0.12 -4.91 -5.58 3.58 -1.95 -3.42 116.42 102.54 1pu3 h ASP 33 Ca -0.34 -0.11 0.03 0.00 0.42 0.00 0.00 57.03 57.02 1pu3 h ASP 33 Cb 0.97 -0.03 -0.12 0.00 1.72 0.00 0.00 39.33 41.86 1pu3 h ASP 33 CO 0.23 0.20 0.29 -1.59 -2.88 0.00 0.00 179.24 175.50 1pu3 s LYS 34 N -5.75 1.19 -0.19 0.28 0.00 -1.26 -0.48 119.74 113.53 1pu3 s LYS 34 Ca -0.14 -0.46 -0.10 0.00 0.00 0.00 0.00 55.97 55.27 1pu3 s LYS 34 Cb 0.06 0.53 0.07 0.00 0.00 0.00 0.00 37.83 38.49 1pu3 s LYS 34 CO 0.68 -0.52 0.44 1.21 0.00 0.00 0.00 175.35 177.16 1pu3 s ASN 35 N -2.70 -0.54 -0.21 0.03 2.47 0.11 -4.99 114.94 109.12 1pu3 s ASN 35 Ca 0.03 0.97 -0.15 0.00 0.42 0.00 0.00 52.86 54.14 1pu3 s ASN 35 Cb -0.01 0.91 -0.04 0.00 -1.45 0.00 0.00 41.25 40.65 1pu3 s ASN 35 CO -0.10 -0.20 0.34 -0.89 -3.72 0.00 0.00 177.10 172.53 1pu3 s THR 36 N 1.57 5.24 0.10 -5.21 2.01 -1.26 -1.28 115.64 116.81 1pu3 s THR 36 Ca -0.09 0.58 0.02 0.00 0.31 0.00 0.00 61.69 62.51 1pu3 s THR 36 Cb -0.08 -3.67 -0.04 0.00 0.01 0.00 0.00 72.50 68.71 1pu3 s THR 36 CO -0.14 0.28 0.22 -0.36 -0.69 0.00 0.00 174.62 173.93 1pu3 s PHE 37 N 1.24 3.45 -0.24 4.92 0.40 0.56 -4.69 117.98 123.62 1pu3 s PHE 37 Ca 0.16 0.16 -0.05 0.00 -0.60 0.00 0.00 56.93 56.60 1pu3 s PHE 37 Cb -0.14 -1.69 -0.01 0.00 0.51 0.00 0.00 43.02 41.68 1pu3 s PHE 37 CO 0.07 0.55 0.01 0.42 0.70 0.00 0.00 175.22 176.97 1pu3 s ILE 38 N -1.61 3.73 -0.98 0.64 1.01 0.16 -0.67 121.20 123.47 1pu3 s ILE 38 Ca 0.34 -0.47 -0.23 0.00 0.00 0.00 0.00 60.65 60.29 1pu3 s ILE 38 Cb -0.12 -2.77 0.06 0.00 0.01 0.00 0.00 42.46 39.64 1pu3 s ILE 38 CO 0.27 0.32 1.39 -0.47 0.00 0.00 0.00 174.94 176.45 1pu3 s TYR 39 N 1.51 2.59 -0.01 3.97 5.04 0.17 -1.35 117.35 129.27 1pu3 s TYR 39 Ca 0.05 -0.85 -0.21 0.00 -2.44 0.00 0.00 57.07 53.63 1pu3 s TYR 39 Cb -0.15 -4.63 0.07 0.00 0.35 0.00 0.00 41.96 37.59 1pu3 s TYR 39 CO -0.00 -1.89 0.93 0.45 -1.34 0.00 0.00 175.55 173.70 1pu3 n SER 40 N 8.59 -0.89 -4.94 4.32 2.88 -1.08 -4.25 113.62 118.25 1pu3 n SER 40 Ca 0.29 -1.20 -0.26 0.00 -1.33 0.00 0.00 58.87 56.37 1pu3 n SER 40 Cb 0.51 1.38 -0.03 0.00 -0.75 0.00 0.00 64.21 65.32 1pu3 n SER 40 CO 0.00 0.00 0.00 -0.13 -1.23 0.00 0.00 175.04 173.68 1pu3 s ARG 41 N -2.01 3.43 0.47 -1.46 1.81 -1.26 -4.36 118.95 115.57 1pu3 s ARG 41 Ca 0.22 -0.62 0.12 0.00 -1.72 0.00 0.00 55.73 53.74 1pu3 s ARG 41 Cb -0.01 -2.95 1.09 0.00 -0.45 0.00 0.00 34.95 32.63 1pu3 s ARG 41 CO -0.00 0.51 2.10 -1.00 -0.68 0.00 0.00 175.30 176.23 1pu3 h PRO 42 N 2.07 0.25 0.26 3.54 0.13 -1.97 -2.90 132.00 133.37 1pu3 h PRO 42 Ca -0.49 -0.01 -0.01 0.00 -0.87 0.00 0.00 66.00 64.62 1pu3 h PRO 42 Cb 1.20 -0.06 0.00 0.00 0.13 0.00 0.00 31.00 32.27 1pu3 h PRO 42 CO 0.68 0.16 -0.12 0.93 -0.23 0.00 0.00 178.00 179.42 1pu3 h GLU 43 N 0.25 -0.33 0.00 0.86 4.39 -1.98 0.20 114.58 117.97 1pu3 h GLU 43 Ca 0.09 0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.81 1pu3 h GLU 43 Cb 0.04 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 28.76 1pu3 h GLU 43 CO -0.02 0.02 0.00 -1.00 -1.16 0.00 0.00 179.01 176.85 1pu3 h PRO 44 N -0.77 0.00 0.03 2.33 0.13 -1.98 -0.65 132.00 131.09 1pu3 h PRO 44 Ca -0.04 0.00 -0.29 0.00 -0.87 0.00 0.00 66.00 64.81 1pu3 h PRO 44 Cb 0.50 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 31.60 1pu3 h PRO 44 CO 0.06 0.00 -1.61 0.28 -0.23 0.00 0.00 178.00 176.50 1pu3 h VAL 45 N 0.00 0.99 0.00 1.56 2.07 -1.33 -3.24 116.25 116.31 1pu3 h VAL 45 Ca 0.00 -2.78 -0.04 0.00 0.82 0.00 0.00 66.70 64.69 1pu3 h VAL 45 Cb 0.21 2.54 -0.01 0.00 -1.52 0.00 0.00 31.29 32.51 1pu3 h VAL 45 CO 0.00 0.65 -0.21 0.50 0.02 0.00 0.00 177.57 178.53 1pu3 h LYS 46 N 0.02 0.00 0.00 1.57 3.64 0.02 -2.64 116.57 119.17 1pu3 h LYS 46 Ca -0.25 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.13 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 0.21 0.00 0.00 -2.27 0.00 0.00 179.45 177.49 1pu3 n ALA 47 N -2.21 1.82 0.12 5.00 0.00 -0.31 -1.66 120.51 123.27 1pu3 n ALA 47 Ca 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 53.44 53.47 1pu3 n ALA 47 Cb 0.43 -1.39 0.24 0.00 0.00 0.00 0.00 19.45 18.73 1pu3 n ALA 47 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 1pu3 h ILE 48 N 0.00 1.31 -0.62 0.00 2.04 -1.54 -2.78 117.51 115.92 1pu3 h ILE 48 Ca 0.00 -1.53 -0.05 0.00 1.00 0.00 0.00 64.86 64.27 1pu3 h ILE 48 Cb 0.43 1.73 -0.03 0.00 -0.74 0.00 0.00 36.82 38.21 1pu3 h ILE 48 CO 0.00 0.45 0.07 0.00 0.00 0.00 0.00 178.15 178.67 1pu3 s LYS 50 N -2.82 3.63 0.00 0.00 2.20 -1.05 -1.94 119.74 119.76 1pu3 s LYS 50 Ca 0.55 2.33 0.00 0.00 -0.36 0.00 0.00 55.97 58.49 1pu3 s LYS 50 Cb 0.42 -4.27 0.00 0.00 -1.51 0.00 0.00 37.83 32.47 1pu3 s LYS 50 CO 0.15 -1.53 0.00 0.41 -0.36 0.00 0.00 175.35 174.02 1pu3 n GLY 51 N 5.16 0.56 3.14 5.54 0.00 -1.26 -5.01 105.19 113.31 1pu3 n GLY 51 Ca 0.25 -0.39 -0.38 0.00 0.00 0.00 0.00 46.02 45.50 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 3.81 -0.14 -0.61 -1.09 -0.82 -4.92 121.20 115.43 1pu3 s ILE 52 Ca 0.00 -2.46 -0.11 0.00 -2.23 0.00 0.00 60.65 55.84 1pu3 s ILE 52 Cb 0.00 -3.51 -0.08 0.00 -1.58 0.00 0.00 42.46 37.29 1pu3 s ILE 52 CO 0.00 -0.82 0.10 0.40 -1.23 0.00 0.00 174.94 173.39 1pu3 h ILE 53 N 5.70 0.43 -3.45 2.92 1.08 -1.87 0.39 117.51 122.71 1pu3 h ILE 53 Ca -0.07 -1.41 -0.52 0.00 -0.39 0.00 0.00 64.86 62.47 1pu3 h ILE 53 Cb 1.01 0.90 0.05 0.00 -3.07 0.00 0.00 36.82 35.71 1pu3 h ILE 53 CO 0.74 0.15 0.71 0.00 -0.69 0.00 0.00 178.15 179.05 1pu3 s ALA 54 N -2.53 3.58 -0.53 1.87 0.00 -1.26 -0.27 121.76 122.62 1pu3 s ALA 54 Ca -0.13 1.25 -0.32 0.00 0.00 0.00 0.00 51.96 52.75 1pu3 s ALA 54 Cb 0.01 -3.52 -0.13 0.00 0.00 0.00 0.00 23.12 19.48 1pu3 s ALA 54 CO 0.28 -0.66 2.35 0.43 0.00 0.00 0.00 175.76 178.16 1pu3 n SER 55 N 2.21 1.72 -3.96 0.00 7.64 -1.24 -4.62 113.62 115.37 1pu3 n SER 55 Ca 0.06 0.15 -0.21 0.00 1.01 0.00 0.00 58.87 59.88 1pu3 n SER 55 Cb 0.41 -1.25 -0.16 0.00 -1.01 0.00 0.00 64.21 62.20 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 7.30 1.06 -0.42 1.43 2.20 0.31 -4.94 119.74 126.68 1pu3 s LYS 56 Ca 1.13 -0.25 -0.29 0.00 -0.36 0.00 0.00 55.97 56.20 1pu3 s LYS 56 Cb -0.81 -0.97 0.02 0.00 -1.51 0.00 0.00 37.83 34.56 1pu3 s LYS 56 CO 0.44 0.02 1.13 -0.80 -0.36 0.00 0.00 175.35 175.78 1pu3 s ASN 57 N 0.57 6.74 -0.06 1.43 0.01 -1.26 0.10 114.94 122.46 1pu3 s ASN 57 Ca -0.09 0.70 0.03 0.00 -0.71 0.00 0.00 52.86 52.79 1pu3 s ASN 57 Cb -0.12 -2.55 -0.03 0.00 0.41 0.00 0.00 41.25 38.96 1pu3 s ASN 57 CO 0.01 -1.12 -0.14 0.68 -1.51 0.00 0.00 177.10 175.02 1pu3 s VAL 58 N 4.19 3.11 -0.12 1.60 -7.23 -0.19 -4.92 120.40 116.85 1pu3 s VAL 58 Ca 0.47 -0.70 -0.07 0.00 -1.81 0.00 0.00 61.98 59.88 1pu3 s VAL 58 Cb -0.09 -2.23 -0.04 0.00 0.56 0.00 0.00 36.38 34.58 1pu3 s VAL 58 CO 0.26 0.59 0.13 -0.22 -0.31 0.00 0.00 175.10 175.55 1pu3 s LEU 59 N -0.64 4.36 0.32 1.32 1.98 -1.26 -0.75 118.68 124.00 1pu3 s LEU 59 Ca 0.10 0.45 -0.27 0.00 -2.89 0.00 0.00 54.13 51.52 1pu3 s LEU 59 Cb -0.11 -2.06 -0.09 0.00 0.66 0.00 0.00 46.19 44.58 1pu3 s LEU 59 CO 0.01 0.40 1.00 0.42 -1.89 0.00 0.00 176.35 176.30 1pu3 s THR 60 N -1.00 3.91 0.03 3.68 -4.23 -0.82 -4.94 115.64 112.27 1pu3 s THR 60 Ca 0.15 1.66 0.30 0.00 -1.18 0.00 0.00 61.69 62.62 1pu3 s THR 60 Cb -0.12 -3.96 0.35 0.00 1.34 0.00 0.00 72.50 70.11 1pu3 s THR 60 CO 0.04 0.20 1.90 0.71 -0.54 0.00 0.00 174.62 176.93 1pu3 h THR 61 N 2.67 0.13 -3.50 3.99 1.35 -1.98 -3.43 112.91 112.14 1pu3 h THR 61 Ca -0.47 -0.72 -0.30 0.00 -0.55 0.00 0.00 66.41 64.37 1pu3 h THR 61 Cb 1.20 1.64 -0.15 0.00 -1.73 0.00 0.00 68.15 69.12 1pu3 h THR 61 CO 0.65 0.05 -0.71 -0.44 -0.25 0.00 0.00 175.52 174.83 1pu3 s SER 62 N -5.88 1.62 0.10 5.36 0.01 -1.26 -5.07 113.70 108.58 1pu3 s SER 62 Ca 0.02 -1.02 -0.26 0.00 1.31 0.00 0.00 55.95 55.99 1pu3 s SER 62 Cb 0.09 0.02 -0.06 0.00 0.21 0.00 0.00 66.02 66.27 1pu3 s SER 62 CO 0.58 -0.37 0.82 -1.61 0.41 0.00 0.00 173.24 173.07 1pu3 s GLU 63 N -3.78 4.58 0.34 12.44 8.01 -1.26 -4.17 118.70 134.86 1pu3 s GLU 63 Ca 0.16 1.19 0.07 0.00 0.01 0.00 0.00 54.97 56.40 1pu3 s GLU 63 Cb 0.03 -3.34 -0.02 0.00 -4.31 0.00 0.00 34.13 26.50 1pu3 s GLU 63 CO -0.01 0.35 0.38 -0.06 0.01 0.00 0.00 175.26 175.94 1pu3 s PHE 64 N -0.38 2.98 -0.62 1.61 0.40 0.25 -4.74 117.98 117.49 1pu3 s PHE 64 Ca 0.40 -0.28 -0.25 0.00 -0.60 0.00 0.00 56.93 56.20 1pu3 s PHE 64 Cb -0.22 -1.92 0.04 0.00 0.51 0.00 0.00 43.02 41.43 1pu3 s PHE 64 CO 0.26 0.07 1.06 0.71 0.70 0.00 0.00 175.22 178.02 1pu3 s TYR 65 N -2.26 2.63 0.10 0.36 2.02 -1.26 -1.99 117.35 116.95 1pu3 s TYR 65 Ca 0.43 -0.04 0.02 0.00 -0.37 0.00 0.00 57.07 57.11 1pu3 s TYR 65 Cb -0.07 -4.32 -0.04 0.00 -0.40 0.00 0.00 41.96 37.13 1pu3 s TYR 65 CO 0.29 -1.60 0.19 -0.51 -1.57 0.00 0.00 175.55 172.34 1pu3 s LEU 66 N 4.53 4.16 -0.23 -1.29 1.43 0.32 0.41 118.68 128.01 1pu3 s LEU 66 Ca 0.32 0.14 -0.00 0.00 -1.03 0.00 0.00 54.13 53.55 1pu3 s LEU 66 Cb -0.12 -2.78 0.06 0.00 0.03 0.00 0.00 46.19 43.39 1pu3 s LEU 66 CO 0.18 0.13 -0.02 -0.44 0.23 0.00 0.00 176.35 176.43 1pu3 s SER 67 N -2.72 3.59 -0.19 2.29 0.01 0.15 -0.85 113.70 115.99 1pu3 s SER 67 Ca 0.33 -1.10 -0.18 0.00 1.31 0.00 0.00 55.95 56.31 1pu3 s SER 67 Cb -0.12 -1.00 -0.03 0.00 0.21 0.00 0.00 66.02 65.08 1pu3 s SER 67 CO 0.26 -0.26 0.50 -1.81 0.41 0.00 0.00 173.24 172.34 1pu3 s ASP 68 N 1.53 6.58 -0.21 2.44 1.01 0.10 -0.32 116.67 127.80 1pu3 s ASP 68 Ca -0.04 0.69 -0.01 0.00 0.71 0.00 0.00 52.55 53.90 1pu3 s ASP 68 Cb -0.18 -2.29 0.01 0.00 1.01 0.00 0.00 42.92 41.47 1pu3 s ASP 68 CO -0.07 -0.14 -0.11 0.00 0.21 0.00 0.00 175.17 175.05 1pu3 s ASN 70 N 1.37 1.70 0.25 0.00 2.20 -1.21 0.03 114.94 119.29 1pu3 s ASN 70 Ca 0.04 -0.47 -0.30 0.00 -0.94 0.00 0.00 52.86 51.20 1pu3 s ASN 70 Cb -0.14 -0.11 -0.10 0.00 -2.00 0.00 0.00 41.25 38.90 1pu3 s ASN 70 CO -0.08 0.03 1.34 0.54 -2.94 0.00 0.00 177.10 176.00 1pu3 s VAL 71 N -0.87 2.92 0.00 3.54 0.11 0.37 -2.62 120.40 123.84 1pu3 s VAL 71 Ca 0.02 0.81 0.00 0.00 -2.93 0.00 0.00 61.98 59.87 1pu3 s VAL 71 Cb -0.08 -3.52 0.00 0.00 -1.53 0.00 0.00 36.38 31.25 1pu3 s VAL 71 CO 0.01 0.14 0.00 0.35 -3.33 0.00 0.00 175.10 172.28 1pu3 n THR 72 N 2.02 0.00 0.13 5.04 -2.24 -0.30 -4.95 114.28 113.98 1pu3 n THR 72 Ca 0.04 0.00 0.10 0.00 -2.27 0.00 0.00 64.05 61.92 1pu3 n THR 72 Cb 0.42 0.00 0.04 0.00 -2.10 0.00 0.00 70.33 68.69 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 -4.12 3.42 4.64 -1.94 -3.45 113.55 112.09 1pu3 h SER 73 Ca 0.00 0.00 -0.63 0.00 -0.47 0.00 0.00 61.79 60.69 1pu3 h SER 73 Cb 0.00 0.00 -0.23 0.00 -0.31 0.00 0.00 62.40 61.86 1pu3 h SER 73 CO 0.00 0.09 -0.85 -0.13 -0.87 0.00 0.00 176.83 175.06 1pu3 s ARG 74 N -3.26 1.39 0.22 4.77 0.52 -1.26 -5.08 118.95 116.25 1pu3 s ARG 74 Ca 0.01 -1.18 -0.32 0.00 -0.52 0.00 0.00 55.73 53.73 1pu3 s ARG 74 Cb 0.08 -1.70 -0.12 0.00 0.52 0.00 0.00 34.95 33.73 1pu3 s ARG 74 CO 0.76 0.41 1.72 -2.30 0.02 0.00 0.00 175.30 175.91 1pu3 n PRO 75 N 1.28 2.79 -1.15 3.54 -0.02 -1.26 -1.75 135.00 138.43 1pu3 n PRO 75 Ca -0.18 1.00 -0.05 0.00 -2.02 0.00 0.00 63.50 62.25 1pu3 n PRO 75 Cb 0.53 -2.85 -0.02 0.00 -0.02 0.00 0.00 33.50 31.14 1pu3 n PRO 75 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1pu3 s LYS 77 N -2.12 3.60 0.48 0.00 2.47 -0.72 -4.79 119.74 118.66 1pu3 s LYS 77 Ca 0.00 -0.56 0.03 0.00 -1.56 0.00 0.00 55.97 53.88 1pu3 s LYS 77 Cb 0.00 -2.85 -0.03 0.00 -1.46 0.00 0.00 37.83 33.49 1pu3 s LYS 77 CO 0.00 0.22 0.01 0.71 0.16 0.00 0.00 175.35 176.45 1pu3 s TYR 78 N 0.40 2.01 -0.00 4.03 1.51 -1.26 -1.15 117.35 122.89 1pu3 s TYR 78 Ca -0.05 -0.91 0.03 0.00 -1.01 0.00 0.00 57.07 55.13 1pu3 s TYR 78 Cb -0.15 -1.62 -0.01 0.00 -0.11 0.00 0.00 41.96 40.08 1pu3 s TYR 78 CO 0.03 0.25 -0.10 0.15 -1.11 0.00 0.00 175.55 174.77 1pu3 s LYS 79 N -3.83 0.80 0.12 -0.62 -0.14 -1.08 -4.84 119.74 110.16 1pu3 s LYS 79 Ca 0.14 -0.39 -0.21 0.00 -1.36 0.00 0.00 55.97 54.14 1pu3 s LYS 79 Cb 0.04 -0.77 -0.07 0.00 -1.68 0.00 0.00 37.83 35.34 1pu3 s LYS 79 CO 0.07 0.21 0.66 -1.17 -0.76 0.00 0.00 175.35 174.36 1pu3 s LEU 80 N -0.34 4.53 -0.23 3.17 1.98 -1.26 -3.34 118.68 123.19 1pu3 s LEU 80 Ca 0.03 1.41 -0.01 0.00 -2.89 0.00 0.00 54.13 52.67 1pu3 s LEU 80 Cb -0.04 -3.11 0.07 0.00 0.66 0.00 0.00 46.19 43.76 1pu3 s LEU 80 CO -0.00 0.22 0.01 -0.75 -1.89 0.00 0.00 176.35 173.94 1pu3 s LYS 81 N -1.24 1.07 -0.23 1.98 2.20 -0.01 -4.96 119.74 118.55 1pu3 s LYS 81 Ca 0.33 -0.77 -0.25 0.00 -0.36 0.00 0.00 55.97 54.92 1pu3 s LYS 81 Cb -0.20 -2.31 -0.00 0.00 -1.51 0.00 0.00 37.83 33.80 1pu3 s LYS 81 CO 0.22 -0.68 0.86 0.15 -0.36 0.00 0.00 175.35 175.54 1pu3 s LYS 82 N 1.62 4.21 0.18 4.03 1.02 -1.26 0.01 119.74 129.54 1pu3 s LYS 82 Ca -0.01 1.01 -0.00 0.00 0.02 0.00 0.00 55.97 56.99 1pu3 s LYS 82 Cb -0.18 -3.64 -0.04 0.00 -0.52 0.00 0.00 37.83 33.45 1pu3 s LYS 82 CO -0.09 -0.51 0.07 -1.54 -0.92 0.00 0.00 175.35 172.35 1pu3 s SER 83 N 1.30 0.59 -0.14 2.83 1.04 -0.03 -4.99 113.70 114.31 1pu3 s SER 83 Ca 0.36 -1.28 -0.04 0.00 0.48 0.00 0.00 55.95 55.48 1pu3 s SER 83 Cb -0.15 0.26 0.05 0.00 0.10 0.00 0.00 66.02 66.28 1pu3 s SER 83 CO 0.08 -0.73 0.07 -0.89 0.98 0.00 0.00 173.24 172.75 1pu3 s THR 84 N -3.95 0.05 0.10 2.02 2.01 -1.26 -0.53 115.64 114.08 1pu3 s THR 84 Ca 0.30 -0.08 -0.17 0.00 0.31 0.00 0.00 61.69 62.05 1pu3 s THR 84 Cb 0.07 -0.55 0.04 0.00 0.01 0.00 0.00 72.50 72.07 1pu3 s THR 84 CO 0.07 -0.12 0.42 0.21 -0.69 0.00 0.00 174.62 174.51 1pu3 s ASN 85 N 2.09 -0.28 0.99 3.53 3.84 -0.84 -4.85 114.94 119.41 1pu3 s ASN 85 Ca 0.02 -0.20 -0.14 0.00 0.21 0.00 0.00 52.86 52.76 1pu3 s ASN 85 Cb -0.15 0.47 0.18 0.00 -0.55 0.00 0.00 41.25 41.20 1pu3 s ASN 85 CO -0.07 -0.81 1.13 -0.54 -2.79 0.00 0.00 177.10 174.02 1pu3 s LYS 86 N -3.43 0.50 -0.03 0.43 1.02 -1.26 -0.58 119.74 116.39 1pu3 s LYS 86 Ca 0.01 0.25 -0.21 0.00 0.02 0.00 0.00 55.97 56.04 1pu3 s LYS 86 Cb 0.01 -1.77 0.04 0.00 -0.52 0.00 0.00 37.83 35.59 1pu3 s LYS 86 CO -0.09 -2.62 0.46 -0.59 -0.92 0.00 0.00 175.35 171.59 1pu3 s PHE 87 N -3.18 -0.38 -0.21 3.18 -0.12 -1.26 0.55 117.98 116.56 1pu3 s PHE 87 Ca 0.66 0.64 -0.13 0.00 -0.05 0.00 0.00 56.93 58.05 1pu3 s PHE 87 Cb -0.15 0.23 -0.05 0.00 -0.63 0.00 0.00 43.02 42.42 1pu3 s PHE 87 CO 0.55 -0.48 0.26 0.00 -0.05 0.00 0.00 175.22 175.50 1pu3 s VAL 89 N 0.98 2.07 -0.55 0.00 -7.23 0.07 -1.13 120.40 114.61 1pu3 s VAL 89 Ca 0.13 -1.28 -0.28 0.00 -1.81 0.00 0.00 61.98 58.74 1pu3 s VAL 89 Cb -0.14 -1.75 0.03 0.00 0.56 0.00 0.00 36.38 35.08 1pu3 s VAL 89 CO 0.05 0.43 1.21 -0.89 -0.31 0.00 0.00 175.10 175.58 1pu3 s THR 90 N -0.73 4.03 -0.23 5.32 2.01 0.74 -1.02 115.64 125.76 1pu3 s THR 90 Ca 0.11 0.96 -0.19 0.00 0.31 0.00 0.00 61.69 62.88 1pu3 s THR 90 Cb -0.10 -4.66 -0.03 0.00 0.01 0.00 0.00 72.50 67.72 1pu3 s THR 90 CO 0.01 -1.24 0.56 0.00 -0.69 0.00 0.00 174.62 173.26 1pu3 s GLU 92 N 2.08 0.11 -1.66 0.00 2.12 -0.61 -0.53 118.70 120.21 1pu3 s GLU 92 Ca 0.24 0.40 -0.00 0.00 0.36 0.00 0.00 54.97 55.96 1pu3 s GLU 92 Cb -0.16 -0.17 0.00 0.00 0.26 0.00 0.00 34.13 34.06 1pu3 s GLU 92 CO 0.09 -0.17 0.06 0.09 -0.54 0.00 0.00 175.26 174.80 1pu3 n ASN 93 N 4.23 -5.66 -1.15 -1.70 3.02 0.63 -2.06 115.26 112.57 1pu3 n ASN 93 Ca -0.26 -0.05 -0.12 0.00 -0.03 0.00 0.00 54.58 54.12 1pu3 n ASN 93 Cb 0.52 -4.67 -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 -2.99 -0.89 -3.81 3.52 6.02 0.13 -4.91 117.38 114.46 1pu3 n GLN 94 Ca -0.22 0.72 -0.13 0.00 -0.01 0.00 0.00 57.00 57.36 1pu3 n GLN 94 Cb 0.67 -4.81 -0.14 0.00 1.02 0.00 0.00 30.24 26.99 1pu3 n GLN 94 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1pu3 s ALA 95 N -2.52 -0.23 -0.42 -1.58 0.00 -0.87 -4.57 121.76 111.56 1pu3 s ALA 95 Ca 0.00 0.38 -0.27 0.00 0.00 0.00 0.00 51.96 52.07 1pu3 s ALA 95 Cb 0.00 -0.24 -0.04 0.00 0.00 0.00 0.00 23.12 22.84 1pu3 s ALA 95 CO 0.00 -0.08 2.08 -2.14 0.00 0.00 0.00 175.76 175.62 1pu3 s PRO 96 N 0.40 2.76 -0.02 0.00 0.02 -1.26 -1.57 135.00 135.33 1pu3 s PRO 96 Ca -0.03 1.35 0.20 0.00 0.02 0.00 0.00 61.00 62.53 1pu3 s PRO 96 Cb -0.04 -4.39 -0.28 0.00 0.02 0.00 0.00 34.50 29.80 1pu3 s PRO 96 CO -0.02 -2.54 0.50 1.33 -0.33 0.00 0.00 177.00 175.95 1pu3 n VAL 97 N 7.61 0.00 -3.97 3.83 0.24 -0.66 -4.01 118.33 121.37 1pu3 n VAL 97 Ca 0.28 -0.37 -0.10 0.00 -2.04 0.00 0.00 64.34 62.10 1pu3 n VAL 97 Cb 0.50 0.24 -0.12 0.00 -1.47 0.00 0.00 33.84 32.99 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 -3.25 0.25 -0.27 6.34 3.76 -1.21 -3.26 115.29 117.66 1pu3 s HIS 98 Ca -0.04 -0.39 -0.08 0.00 -0.15 0.00 0.00 55.06 54.40 1pu3 s HIS 98 Cb 0.13 -0.17 -0.02 0.00 1.11 0.00 0.00 32.58 33.63 1pu3 s HIS 98 CO 0.81 -0.13 0.09 0.12 -0.85 0.00 0.00 174.74 174.78 1pu3 s PHE 99 N -1.07 3.12 -0.02 1.40 5.36 -1.26 -0.19 117.98 125.32 1pu3 s PHE 99 Ca -0.11 -0.54 -0.00 0.00 -0.96 0.00 0.00 56.93 55.32 1pu3 s PHE 99 Cb -0.07 -2.27 -0.00 0.00 -0.34 0.00 0.00 43.02 40.33 1pu3 s PHE 99 CO -0.01 -0.42 0.01 0.28 -1.46 0.00 0.00 175.22 173.63 1pu3 h VAL 100 N 5.62 0.00 0.00 3.12 2.07 -1.47 -3.48 116.25 122.12 1pu3 h VAL 100 Ca -0.36 -0.21 0.00 0.00 0.82 0.00 0.00 66.70 66.95 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 0.59 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.79 1pu3 n GLY 101 N 1.91 -0.09 3.92 2.17 0.00 -1.12 -4.99 105.19 106.99 1pu3 n GLY 101 Ca -0.00 -0.95 -0.27 0.00 0.00 0.00 0.00 46.02 44.80 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 5.10 0.00 1.61 -7.23 -1.26 0.41 120.40 117.03 1pu3 s VAL 102 Ca 0.00 -0.20 0.00 0.00 -1.81 0.00 0.00 61.98 59.97 1pu3 s VAL 102 Cb 0.00 -3.76 0.00 0.00 0.56 0.00 0.00 36.38 33.18 1pu3 s VAL 102 CO 0.00 -0.31 0.00 0.61 -0.31 0.00 0.00 175.10 175.09 1pu3 n GLY 103 N -1.00 1.87 3.67 2.32 0.00 0.19 -4.86 105.19 107.39 1pu3 n GLY 103 Ca -0.03 -0.58 -0.11 0.00 0.00 0.00 0.00 46.02 45.29 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 0.43 0.00 1.61 0.01 -1.26 -4.60 113.70 109.89 1pu3 s SER 104 Ca 0.00 -1.32 0.29 0.00 1.31 0.00 0.00 55.95 56.23 1pu3 s SER 104 Cb 0.00 0.78 1.17 0.00 0.21 0.00 0.00 66.02 68.18 1pu3 s SER 104 CO 0.00 -1.55 1.81 0.00 0.41 0.00 0.00 173.24 173.92