#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 3.29 -1.38 0.03 3.00 -1.26 -4.45 117.38 116.61 1pu3 n GLN 2 Ca 0.00 -3.49 0.00 0.00 -0.01 0.00 0.00 57.00 53.50 1pu3 n GLN 2 Cb 0.00 -3.21 0.00 0.00 0.00 0.00 0.00 30.24 27.03 1pu3 n GLN 2 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.06 176.66 1pu3 n ASP 3 N 6.42 0.00 -0.32 1.08 5.68 -1.26 -4.78 116.55 123.36 1pu3 n ASP 3 Ca 0.43 -0.83 0.08 0.00 -0.50 0.00 0.00 54.79 53.97 1pu3 n ASP 3 Cb 0.43 0.00 0.29 0.00 -1.14 0.00 0.00 41.12 40.69 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 0.83 1.02 -0.12 2.11 -0.00 -1.88 0.51 115.95 118.42 1pu3 h TRP 4 Ca 0.00 0.03 -0.01 0.00 -0.00 0.00 0.00 58.89 58.91 1pu3 h TRP 4 Cb 0.00 -0.33 -0.01 0.00 -0.00 0.00 0.00 29.16 28.83 1pu3 h TRP 4 CO 0.00 0.41 0.05 -0.07 -0.00 0.00 0.00 178.44 178.83 1pu3 h LEU 5 N 0.90 0.17 -0.49 0.65 -0.00 -1.90 -0.25 115.31 114.38 1pu3 h LEU 5 Ca 0.47 -0.16 -0.17 0.00 -0.00 0.00 0.00 57.88 58.02 1pu3 h LEU 5 Cb 0.53 -0.04 -0.01 0.00 -0.00 0.00 0.00 40.66 41.14 1pu3 h LEU 5 CO -0.23 0.29 -0.65 0.74 -0.00 0.00 0.00 178.44 178.58 1pu3 h THR 6 N 0.04 1.36 -0.72 0.22 2.02 -1.65 -2.95 112.91 111.23 1pu3 h THR 6 Ca 0.04 -2.01 0.02 0.00 0.77 0.00 0.00 66.41 65.23 1pu3 h THR 6 Cb 0.17 1.99 -0.04 0.00 -1.74 0.00 0.00 68.15 68.53 1pu3 h THR 6 CO -0.00 0.61 0.47 0.15 0.37 0.00 0.00 175.52 177.11 1pu3 h PHE 7 N 0.30 0.89 0.52 3.16 3.04 -0.73 -2.52 116.94 121.60 1pu3 h PHE 7 Ca -0.01 0.02 -0.02 0.00 3.98 0.00 0.00 57.97 61.93 1pu3 h PHE 7 Cb 1.20 -0.30 0.00 0.00 2.56 0.00 0.00 35.95 39.41 1pu3 h PHE 7 CO 0.04 0.54 -0.29 1.96 -2.02 0.00 0.00 178.31 178.54 1pu3 h GLN 8 N 0.95 -0.72 -0.67 1.11 4.20 -0.93 0.19 115.11 119.24 1pu3 h GLN 8 Ca 0.27 0.05 0.17 0.00 0.06 0.00 0.00 58.65 59.21 1pu3 h GLN 8 Cb -0.07 0.16 -0.03 0.00 0.30 0.00 0.00 27.48 27.84 1pu3 h GLN 8 CO -0.08 -0.48 0.47 0.87 -0.67 0.00 0.00 178.83 178.94 1pu3 h LYS 9 N -0.75 0.14 0.00 1.46 1.57 -1.50 0.65 116.57 118.14 1pu3 h LYS 9 Ca -0.07 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.68 1pu3 h LYS 9 Cb 0.59 -0.03 -0.00 0.00 0.08 0.00 0.00 32.23 32.86 1pu3 h LYS 9 CO 0.09 0.09 -1.20 1.63 -0.57 0.00 0.00 179.45 179.49 1pu3 n LYS 10 N -4.40 0.62 0.00 3.15 5.02 -0.95 -4.58 118.16 117.01 1pu3 n LYS 10 Ca 0.13 0.08 0.00 0.00 -2.02 0.00 0.00 58.31 56.50 1pu3 n LYS 10 Cb 0.65 -1.78 0.00 0.00 -0.02 0.00 0.00 35.03 33.88 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 -2.64 0.00 -3.52 2.13 8.25 0.04 -4.70 115.22 114.78 1pu3 n HIS 11 Ca -0.02 0.00 -0.41 0.00 -0.26 0.00 0.00 57.72 57.03 1pu3 n HIS 11 Cb 0.58 0.00 -0.11 0.00 1.12 0.00 0.00 29.99 31.59 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 -0.31 5.17 0.06 1.59 -1.09 0.22 0.56 121.20 127.39 1pu3 s ILE 12 Ca 0.00 -0.41 0.04 0.00 -2.23 0.00 0.00 60.65 58.05 1pu3 s ILE 12 Cb 0.00 -3.74 -0.03 0.00 -1.58 0.00 0.00 42.46 37.12 1pu3 s ILE 12 CO 0.00 -0.11 -0.12 0.28 -1.23 0.00 0.00 174.94 173.76 1pu3 s THR 13 N 1.69 0.89 -0.23 2.92 -1.32 -0.52 -4.78 115.64 114.29 1pu3 s THR 13 Ca 0.05 -1.24 0.13 0.00 -1.21 0.00 0.00 61.69 59.43 1pu3 s THR 13 Cb -0.18 -0.91 0.54 0.00 -1.51 0.00 0.00 72.50 70.44 1pu3 s THR 13 CO 0.10 -0.30 1.47 -3.20 -2.21 0.00 0.00 174.62 170.48 1pu3 n ASN 14 N 1.32 3.46 -3.96 8.08 4.05 -1.26 -1.72 115.26 125.22 1pu3 n ASN 14 Ca -0.22 -3.30 -0.16 0.00 0.45 0.00 0.00 54.58 51.35 1pu3 n ASN 14 Cb 0.54 -0.60 -0.15 0.00 1.23 0.00 0.00 39.78 40.81 1pu3 n ASN 14 CO 0.00 0.00 0.00 0.28 -3.05 0.00 0.00 177.26 174.49 1pu3 s THR 15 N -3.00 0.45 0.19 -0.44 -1.32 -1.26 -4.97 115.64 105.30 1pu3 s THR 15 Ca 0.44 -0.23 0.28 0.00 -1.21 0.00 0.00 61.69 60.97 1pu3 s THR 15 Cb 0.37 -0.39 0.29 0.00 -1.51 0.00 0.00 72.50 71.27 1pu3 s THR 15 CO 0.06 0.13 1.93 0.03 -2.21 0.00 0.00 174.62 174.56 1pu3 h ARG 16 N 6.08 0.00 -3.37 7.08 2.47 -1.97 -3.35 114.38 121.33 1pu3 h ARG 16 Ca -0.29 0.00 -0.65 0.00 -1.26 0.00 0.00 59.98 57.78 1pu3 h ARG 16 Cb 1.19 0.00 -0.40 0.00 -1.65 0.00 0.00 29.97 29.11 1pu3 h ARG 16 CO 0.50 0.14 -0.56 0.34 0.56 0.00 0.00 179.97 180.95 1pu3 s ASP 17 N -6.03 4.59 -0.01 7.04 -1.08 -1.26 -4.77 116.67 115.15 1pu3 s ASP 17 Ca -0.00 -3.12 -0.29 0.00 -0.52 0.00 0.00 52.55 48.62 1pu3 s ASP 17 Cb 0.10 -1.69 -0.03 0.00 -1.46 0.00 0.00 42.92 39.85 1pu3 s ASP 17 CO 0.60 -0.23 0.93 0.54 0.52 0.00 0.00 175.17 177.53 1pu3 s VAL 18 N -0.44 4.90 -1.08 1.11 0.11 -1.26 -4.96 120.40 118.79 1pu3 s VAL 18 Ca 0.18 1.96 -0.22 0.00 -2.93 0.00 0.00 61.98 60.97 1pu3 s VAL 18 Cb -0.22 -4.27 -0.01 0.00 -1.53 0.00 0.00 36.38 30.34 1pu3 s VAL 18 CO -0.03 0.18 1.79 -0.62 -3.33 0.00 0.00 175.10 173.09 1pu3 s ASP 19 N 0.97 5.74 0.25 3.54 2.15 -1.26 -4.78 116.67 123.28 1pu3 s ASP 19 Ca 0.50 -1.44 -0.03 0.00 0.43 0.00 0.00 52.55 52.01 1pu3 s ASP 19 Cb -0.20 -2.57 0.49 0.00 -0.30 0.00 0.00 42.92 40.33 1pu3 s ASP 19 CO 0.26 -2.26 1.74 0.00 -0.17 0.00 0.00 175.17 174.75 1pu3 h ASP 21 N 0.52 -1.17 0.04 0.00 3.58 -1.87 0.11 116.42 117.63 1pu3 h ASP 21 Ca 0.44 0.16 -0.00 0.00 0.42 0.00 0.00 57.03 58.05 1pu3 h ASP 21 Cb 0.64 0.49 0.00 0.00 1.72 0.00 0.00 39.33 42.18 1pu3 h ASP 21 CO -0.38 -0.21 -0.02 -1.13 -2.88 0.00 0.00 179.24 174.62 1pu3 h ASN 22 N -0.16 -0.04 -0.89 2.28 -1.24 -1.92 -3.17 115.58 110.44 1pu3 h ASN 22 Ca 0.06 -0.64 0.04 0.00 0.71 0.00 0.00 56.30 56.47 1pu3 h ASN 22 Cb 0.32 0.01 -0.05 0.00 0.73 0.00 0.00 38.32 39.33 1pu3 h ASN 22 CO -0.42 0.68 0.58 0.40 -1.29 0.00 0.00 177.43 177.39 1pu3 h ILE 23 N -0.83 1.13 0.00 2.57 2.04 -1.37 -0.92 117.51 120.13 1pu3 h ILE 23 Ca -0.01 -0.37 0.00 0.00 1.00 0.00 0.00 64.86 65.48 1pu3 h ILE 23 Cb 0.69 -0.05 0.00 0.00 -0.74 0.00 0.00 36.82 36.71 1pu3 h ILE 23 CO 0.01 0.20 -0.15 0.18 0.00 0.00 0.00 178.15 178.38 1pu3 n LEU 24 N -4.45 0.33 -0.00 1.44 4.77 0.36 -2.89 117.00 116.56 1pu3 n LEU 24 Ca 0.12 0.40 0.14 0.00 -0.03 0.00 0.00 56.01 56.64 1pu3 n LEU 24 Cb 0.13 -0.39 0.67 0.00 -2.33 0.00 0.00 43.42 41.50 1pu3 n LEU 24 CO 0.34 -0.02 0.97 -1.20 -1.33 0.00 0.00 177.39 176.16 1pu3 n SER 25 N -1.72 0.03 -4.75 -1.43 7.64 -0.35 -0.64 113.62 112.40 1pu3 n SER 25 Ca 0.06 0.15 -0.29 0.00 1.01 0.00 0.00 58.87 59.80 1pu3 n SER 25 Cb 0.37 -0.37 0.13 0.00 -1.01 0.00 0.00 64.21 63.33 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 -2.79 2.50 -0.46 0.44 -4.23 -1.14 -4.68 115.64 105.29 1pu3 s THR 26 Ca 0.21 0.16 0.00 0.00 -1.18 0.00 0.00 61.69 60.88 1pu3 s THR 26 Cb 0.20 -2.79 0.00 0.00 1.34 0.00 0.00 72.50 71.24 1pu3 s THR 26 CO 0.50 -0.21 0.65 0.59 -0.54 0.00 0.00 174.62 175.60 1pu3 n ASN 27 N -3.78 1.75 -0.00 3.99 3.02 -1.26 -0.41 115.26 118.56 1pu3 n ASN 27 Ca 0.06 -1.67 0.04 0.00 -0.03 0.00 0.00 54.58 52.98 1pu3 n ASN 27 Cb 0.57 -0.42 -0.06 0.00 -0.61 0.00 0.00 39.78 39.26 1pu3 n ASN 27 CO 0.00 0.00 0.00 -0.11 -2.62 0.00 0.00 177.26 174.53 1pu3 n LEU 28 N 0.35 0.09 0.00 3.41 7.94 -1.26 -4.73 117.00 122.80 1pu3 n LEU 28 Ca 0.00 -0.12 0.00 0.00 -1.11 0.00 0.00 56.01 54.78 1pu3 n LEU 28 Cb 0.32 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.27 1pu3 n LEU 28 CO 0.00 0.02 -0.15 0.49 -1.11 0.00 0.00 177.39 176.64 1pu3 n PHE 29 N -1.65 0.00 -2.88 1.96 3.72 -0.96 -4.99 117.46 112.66 1pu3 n PHE 29 Ca -0.01 0.00 -0.21 0.00 -0.05 0.00 0.00 57.45 57.19 1pu3 n PHE 29 Cb 0.19 0.00 0.03 0.00 -0.94 0.00 0.00 39.48 38.76 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 -1.46 -1.70 -3.30 1.38 8.25 0.45 -2.87 115.22 115.97 1pu3 n HIS 30 Ca 0.00 0.42 -0.14 0.00 -0.26 0.00 0.00 57.72 57.74 1pu3 n HIS 30 Cb 0.15 -4.19 0.04 0.00 1.12 0.00 0.00 29.99 27.11 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 -4.30 0.64 0.07 0.00 0.00 -1.14 -4.79 119.74 110.22 1pu3 s LYS 32 Ca 0.31 0.31 -0.36 0.00 0.00 0.00 0.00 55.97 56.23 1pu3 s LYS 32 Cb -0.06 -1.78 -0.20 0.00 0.00 0.00 0.00 37.83 35.79 1pu3 s LYS 32 CO 0.77 -2.54 1.59 0.22 0.00 0.00 0.00 175.35 175.39 1pu3 h ASP 33 N -1.75 -1.03 -5.17 0.03 3.58 -1.94 -3.44 116.42 106.70 1pu3 h ASP 33 Ca -0.52 0.04 -0.07 0.00 0.42 0.00 0.00 57.03 56.90 1pu3 h ASP 33 Cb 1.33 0.27 -0.12 0.00 1.72 0.00 0.00 39.33 42.53 1pu3 h ASP 33 CO 0.58 -0.72 -0.19 -1.59 -2.88 0.00 0.00 179.24 174.44 1pu3 s LYS 34 N -6.01 1.15 -0.22 0.28 -2.85 -1.26 -1.17 119.74 109.66 1pu3 s LYS 34 Ca -0.19 -0.97 -0.17 0.00 -1.00 0.00 0.00 55.97 53.64 1pu3 s LYS 34 Cb 0.03 0.42 0.06 0.00 -2.06 0.00 0.00 37.83 36.28 1pu3 s LYS 34 CO 0.61 -0.44 0.56 1.21 0.10 0.00 0.00 175.35 177.39 1pu3 s ASN 35 N -2.90 -0.65 -0.31 0.03 2.47 0.73 -4.99 114.94 109.33 1pu3 s ASN 35 Ca 0.10 1.17 -0.11 0.00 0.42 0.00 0.00 52.86 54.44 1pu3 s ASN 35 Cb 0.02 1.12 -0.02 0.00 -1.45 0.00 0.00 41.25 40.92 1pu3 s ASN 35 CO -0.05 -0.21 0.19 -0.89 -3.72 0.00 0.00 177.10 172.42 1pu3 s THR 36 N 0.83 4.97 0.23 -5.21 2.01 -1.26 0.10 115.64 117.31 1pu3 s THR 36 Ca -0.04 -0.20 -0.04 0.00 0.31 0.00 0.00 61.69 61.72 1pu3 s THR 36 Cb -0.05 -3.49 -0.05 0.00 0.01 0.00 0.00 72.50 68.92 1pu3 s THR 36 CO -0.07 0.10 0.48 -0.36 -0.69 0.00 0.00 174.62 174.08 1pu3 s PHE 37 N 1.68 3.47 -0.25 4.92 0.40 0.11 -4.74 117.98 123.57 1pu3 s PHE 37 Ca 0.06 0.58 -0.05 0.00 -0.60 0.00 0.00 56.93 56.92 1pu3 s PHE 37 Cb -0.17 -2.04 -0.00 0.00 0.51 0.00 0.00 43.02 41.32 1pu3 s PHE 37 CO 0.09 0.29 0.00 0.42 0.70 0.00 0.00 175.22 176.72 1pu3 s ILE 38 N -1.91 3.59 -0.99 0.64 1.01 0.19 -0.86 121.20 122.86 1pu3 s ILE 38 Ca 0.42 -0.58 -0.23 0.00 0.00 0.00 0.00 60.65 60.26 1pu3 s ILE 38 Cb -0.11 -2.73 0.04 0.00 0.01 0.00 0.00 42.46 39.67 1pu3 s ILE 38 CO 0.28 0.29 1.52 -0.47 0.00 0.00 0.00 174.94 176.55 1pu3 s TYR 39 N 1.48 2.42 -0.19 3.97 5.04 0.22 -1.44 117.35 128.85 1pu3 s TYR 39 Ca 0.04 -0.61 -0.36 0.00 -2.44 0.00 0.00 57.07 53.71 1pu3 s TYR 39 Cb -0.15 -4.61 0.15 0.00 0.35 0.00 0.00 41.96 37.70 1pu3 s TYR 39 CO -0.01 -1.92 1.37 0.45 -1.34 0.00 0.00 175.55 174.10 1pu3 s SER 40 N 5.38 -0.03 0.58 4.32 0.15 -0.70 -4.28 113.70 119.12 1pu3 s SER 40 Ca 0.49 -0.02 -0.13 0.00 0.70 0.00 0.00 55.95 56.99 1pu3 s SER 40 Cb -0.01 0.04 -0.05 0.00 -1.71 0.00 0.00 66.02 64.29 1pu3 s SER 40 CO -0.08 -0.07 1.02 -0.13 1.20 0.00 0.00 173.24 175.17 1pu3 s ARG 41 N -2.12 3.69 0.49 5.44 1.81 -1.26 -4.16 118.95 122.84 1pu3 s ARG 41 Ca 0.13 0.87 0.14 0.00 -1.72 0.00 0.00 55.73 55.14 1pu3 s ARG 41 Cb 0.02 -2.09 1.14 0.00 -0.45 0.00 0.00 34.95 33.57 1pu3 s ARG 41 CO -0.04 -0.49 2.11 -1.00 -0.68 0.00 0.00 175.30 175.20 1pu3 h PRO 42 N 0.19 0.14 0.15 3.54 0.13 -1.96 -2.98 132.00 131.21 1pu3 h PRO 42 Ca -0.45 -0.01 -0.01 0.00 -0.87 0.00 0.00 66.00 64.66 1pu3 h PRO 42 Cb 1.19 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.29 1pu3 h PRO 42 CO 0.61 0.11 -0.07 0.93 -0.23 0.00 0.00 178.00 179.35 1pu3 h GLU 43 N 0.15 -0.19 0.00 0.86 4.39 -1.98 0.27 114.58 118.07 1pu3 h GLU 43 Ca 0.04 0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.75 1pu3 h GLU 43 Cb 0.01 0.04 0.00 0.00 -0.10 0.00 0.00 28.75 28.70 1pu3 h GLU 43 CO -0.01 0.25 0.00 -1.00 -1.16 0.00 0.00 179.01 177.09 1pu3 h PRO 44 N -0.75 0.00 0.10 2.33 0.13 -1.96 0.40 132.00 132.25 1pu3 h PRO 44 Ca -0.02 0.00 -0.33 0.00 -0.87 0.00 0.00 66.00 64.78 1pu3 h PRO 44 Cb 0.53 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.64 1pu3 h PRO 44 CO 0.03 0.00 -1.81 0.28 -0.23 0.00 0.00 178.00 176.28 1pu3 h VAL 45 N 0.00 0.82 0.00 1.56 2.07 -1.36 -3.32 116.25 116.02 1pu3 h VAL 45 Ca 0.00 -2.54 -0.05 0.00 0.82 0.00 0.00 66.70 64.93 1pu3 h VAL 45 Cb 0.11 2.57 -0.01 0.00 -1.52 0.00 0.00 31.29 32.44 1pu3 h VAL 45 CO 0.00 0.78 -0.26 0.50 0.02 0.00 0.00 177.57 178.61 1pu3 h LYS 46 N 0.06 0.00 0.00 1.57 3.64 0.23 -2.41 116.57 119.66 1pu3 h LYS 46 Ca -0.35 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.03 1pu3 h LYS 46 Cb 2.03 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 33.85 1pu3 h LYS 46 CO 0.11 0.26 -0.03 0.00 -2.27 0.00 0.00 179.45 177.52 1pu3 h ALA 47 N 1.74 1.21 -0.52 5.00 0.00 -1.03 -0.49 119.26 125.16 1pu3 h ALA 47 Ca -0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 54.91 54.81 1pu3 h ALA 47 Cb 0.60 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.36 1pu3 h ALA 47 CO 0.03 0.04 0.05 0.82 0.00 0.00 0.00 179.25 180.19 1pu3 h ILE 48 N 0.00 1.24 -0.03 0.00 2.04 -1.57 -2.81 117.51 116.38 1pu3 h ILE 48 Ca -0.00 -0.95 0.00 0.00 1.00 0.00 0.00 64.86 64.91 1pu3 h ILE 48 Cb 0.14 0.79 0.00 0.00 -0.74 0.00 0.00 36.82 37.01 1pu3 h ILE 48 CO 0.00 0.34 -0.08 0.00 0.00 0.00 0.00 178.15 178.41 1pu3 s LYS 50 N -2.09 3.15 0.00 0.00 2.20 -0.34 -0.43 119.74 122.23 1pu3 s LYS 50 Ca 0.27 1.80 0.00 0.00 -0.36 0.00 0.00 55.97 57.69 1pu3 s LYS 50 Cb 0.20 -4.33 0.00 0.00 -1.51 0.00 0.00 37.83 32.19 1pu3 s LYS 50 CO 0.35 -2.08 0.00 0.41 -0.36 0.00 0.00 175.35 173.67 1pu3 n GLY 51 N 5.67 0.77 3.22 5.54 0.00 -1.26 -5.01 105.19 114.12 1pu3 n GLY 51 Ca 0.28 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 4.60 -0.13 -0.61 -1.09 0.43 -4.90 121.20 117.50 1pu3 s ILE 52 Ca 0.00 -2.34 -0.24 0.00 -2.23 0.00 0.00 60.65 55.84 1pu3 s ILE 52 Cb 0.00 -3.94 -0.25 0.00 -1.58 0.00 0.00 42.46 36.68 1pu3 s ILE 52 CO 0.00 -0.90 0.62 0.40 -1.23 0.00 0.00 174.94 173.84 1pu3 h ILE 53 N 5.41 1.41 -3.27 2.92 5.03 -1.89 0.43 117.51 127.56 1pu3 h ILE 53 Ca -0.05 -2.35 -0.53 0.00 -0.12 0.00 0.00 64.86 61.81 1pu3 h ILE 53 Cb 1.03 2.97 0.02 0.00 -3.03 0.00 0.00 36.82 37.81 1pu3 h ILE 53 CO 0.79 0.57 0.64 0.00 -0.68 0.00 0.00 178.15 179.48 1pu3 s ALA 54 N -2.33 3.50 -0.50 1.87 0.00 -1.26 -0.56 121.76 122.48 1pu3 s ALA 54 Ca -0.21 1.04 -0.32 0.00 0.00 0.00 0.00 51.96 52.47 1pu3 s ALA 54 Cb 0.01 -3.48 -0.12 0.00 0.00 0.00 0.00 23.12 19.53 1pu3 s ALA 54 CO 0.70 -0.51 2.35 0.43 0.00 0.00 0.00 175.76 178.73 1pu3 n SER 55 N 3.18 1.87 -3.86 0.00 7.64 -1.25 -4.64 113.62 116.57 1pu3 n SER 55 Ca 0.08 0.12 -0.16 0.00 1.01 0.00 0.00 58.87 59.91 1pu3 n SER 55 Cb 0.44 -1.29 -0.16 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 7.27 0.34 -0.52 1.43 2.20 0.82 -4.95 119.74 126.33 1pu3 s LYS 56 Ca 1.11 -0.00 -0.27 0.00 -0.36 0.00 0.00 55.97 56.45 1pu3 s LYS 56 Cb -0.74 -0.44 0.03 0.00 -1.51 0.00 0.00 37.83 35.17 1pu3 s LYS 56 CO 0.43 -0.06 1.05 -0.80 -0.36 0.00 0.00 175.35 175.60 1pu3 s ASN 57 N 0.66 6.47 -0.08 1.43 -0.87 -1.26 0.24 114.94 121.53 1pu3 s ASN 57 Ca -0.07 0.07 0.03 0.00 -1.57 0.00 0.00 52.86 51.32 1pu3 s ASN 57 Cb -0.10 -2.50 -0.02 0.00 -0.02 0.00 0.00 41.25 38.62 1pu3 s ASN 57 CO -0.01 -1.26 -0.16 0.68 -2.57 0.00 0.00 177.10 173.78 1pu3 s VAL 58 N 4.30 2.86 0.01 1.60 -7.23 -0.13 -4.93 120.40 116.87 1pu3 s VAL 58 Ca 0.39 -0.77 -0.16 0.00 -1.81 0.00 0.00 61.98 59.63 1pu3 s VAL 58 Cb -0.09 -2.13 -0.06 0.00 0.56 0.00 0.00 36.38 34.66 1pu3 s VAL 58 CO 0.25 0.56 0.46 -0.22 -0.31 0.00 0.00 175.10 175.84 1pu3 s LEU 59 N -0.24 4.47 0.46 1.32 1.98 -1.26 -0.64 118.68 124.77 1pu3 s LEU 59 Ca 0.00 1.03 -0.22 0.00 -2.89 0.00 0.00 54.13 52.05 1pu3 s LEU 59 Cb -0.13 -2.68 -0.08 0.00 0.66 0.00 0.00 46.19 43.96 1pu3 s LEU 59 CO 0.03 0.28 1.07 0.42 -1.89 0.00 0.00 176.35 176.26 1pu3 s THR 60 N -0.92 3.59 -0.60 3.68 -4.23 -0.80 -4.94 115.64 111.42 1pu3 s THR 60 Ca 0.25 1.10 0.25 0.00 -1.18 0.00 0.00 61.69 62.11 1pu3 s THR 60 Cb -0.17 -3.51 0.31 0.00 1.34 0.00 0.00 72.50 70.47 1pu3 s THR 60 CO 0.15 -0.11 1.72 0.71 -0.54 0.00 0.00 174.62 176.55 1pu3 h THR 61 N 1.79 0.00 -3.94 3.99 1.35 -1.97 -3.45 112.91 110.68 1pu3 h THR 61 Ca -0.49 -0.65 -0.21 0.00 -0.55 0.00 0.00 66.41 64.51 1pu3 h THR 61 Cb 1.23 1.64 -0.15 0.00 -1.73 0.00 0.00 68.15 69.14 1pu3 h THR 61 CO 0.60 0.00 -0.68 -0.44 -0.25 0.00 0.00 175.52 174.75 1pu3 s SER 62 N -5.13 0.95 0.32 5.36 0.01 -1.26 -5.11 113.70 108.84 1pu3 s SER 62 Ca 0.09 -1.05 -0.18 0.00 1.31 0.00 0.00 55.95 56.12 1pu3 s SER 62 Cb 0.10 0.14 -0.09 0.00 0.21 0.00 0.00 66.02 66.37 1pu3 s SER 62 CO 0.61 -0.53 0.78 -1.61 0.41 0.00 0.00 173.24 172.90 1pu3 s GLU 63 N -3.88 4.13 0.34 12.44 8.01 -1.26 -4.31 118.70 134.17 1pu3 s GLU 63 Ca 0.14 0.83 0.09 0.00 0.01 0.00 0.00 54.97 56.04 1pu3 s GLU 63 Cb 0.06 -2.50 -0.06 0.00 -4.31 0.00 0.00 34.13 27.32 1pu3 s GLU 63 CO -0.04 0.18 -0.02 -0.06 0.01 0.00 0.00 175.26 175.33 1pu3 s PHE 64 N -1.90 2.50 -0.57 1.61 0.40 0.32 -4.81 117.98 115.53 1pu3 s PHE 64 Ca 0.53 -0.46 -0.27 0.00 -0.60 0.00 0.00 56.93 56.14 1pu3 s PHE 64 Cb -0.12 -1.46 0.03 0.00 0.51 0.00 0.00 43.02 41.99 1pu3 s PHE 64 CO 0.18 0.51 1.09 0.71 0.70 0.00 0.00 175.22 178.41 1pu3 s TYR 65 N -2.55 2.67 -0.07 0.36 2.02 -1.26 -1.56 117.35 116.97 1pu3 s TYR 65 Ca 0.34 0.22 -0.02 0.00 -0.37 0.00 0.00 57.07 57.25 1pu3 s TYR 65 Cb 0.01 -4.34 -0.04 0.00 -0.40 0.00 0.00 41.96 37.19 1pu3 s TYR 65 CO 0.18 -1.51 0.03 -0.51 -1.57 0.00 0.00 175.55 172.18 1pu3 s LEU 66 N 4.58 3.72 -0.22 -1.29 1.43 0.13 0.69 118.68 127.72 1pu3 s LEU 66 Ca 0.38 0.17 -0.01 0.00 -1.03 0.00 0.00 54.13 53.64 1pu3 s LEU 66 Cb -0.10 -1.94 0.06 0.00 0.03 0.00 0.00 46.19 44.24 1pu3 s LEU 66 CO 0.22 0.36 -0.02 -0.44 0.23 0.00 0.00 176.35 176.70 1pu3 s SER 67 N -1.11 3.45 -0.31 2.29 0.01 -0.04 -0.91 113.70 117.09 1pu3 s SER 67 Ca 0.16 -1.02 -0.12 0.00 1.31 0.00 0.00 55.95 56.28 1pu3 s SER 67 Cb -0.12 -0.95 -0.03 0.00 0.21 0.00 0.00 66.02 65.13 1pu3 s SER 67 CO 0.05 -0.26 0.21 -0.62 0.41 0.00 0.00 173.24 173.04 1pu3 s ASP 68 N 1.57 6.03 -0.30 2.44 2.15 -0.04 0.04 116.67 128.55 1pu3 s ASP 68 Ca -0.04 -0.21 -0.17 0.00 0.43 0.00 0.00 52.55 52.57 1pu3 s ASP 68 Cb -0.18 -2.13 -0.02 0.00 -0.30 0.00 0.00 42.92 40.29 1pu3 s ASP 68 CO -0.07 -0.14 0.45 0.00 -0.17 0.00 0.00 175.17 175.24 1pu3 s ASN 70 N 1.66 1.45 0.16 0.00 2.20 -1.16 -0.19 114.94 119.07 1pu3 s ASN 70 Ca 0.17 -0.36 -0.31 0.00 -0.94 0.00 0.00 52.86 51.43 1pu3 s ASN 70 Cb -0.16 -0.11 -0.08 0.00 -2.00 0.00 0.00 41.25 38.90 1pu3 s ASN 70 CO 0.11 0.06 1.34 0.54 -2.94 0.00 0.00 177.10 176.21 1pu3 s VAL 71 N -0.65 3.24 0.00 3.54 0.11 -0.32 -1.69 120.40 124.63 1pu3 s VAL 71 Ca 0.02 0.96 0.00 0.00 -2.93 0.00 0.00 61.98 60.03 1pu3 s VAL 71 Cb -0.07 -3.62 0.00 0.00 -1.53 0.00 0.00 36.38 31.17 1pu3 s VAL 71 CO 0.01 0.12 0.00 0.35 -3.33 0.00 0.00 175.10 172.24 1pu3 n THR 72 N 3.17 0.00 -0.05 5.04 -2.24 -0.63 -4.92 114.28 114.65 1pu3 n THR 72 Ca 0.08 0.00 -0.04 0.00 -2.27 0.00 0.00 64.05 61.82 1pu3 n THR 72 Cb 0.43 -0.52 -0.01 0.00 -2.10 0.00 0.00 70.33 68.12 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 -0.87 1.21 -4.86 3.42 3.41 -1.26 -4.99 113.62 109.67 1pu3 n SER 73 Ca 0.00 0.37 -0.27 0.00 -0.26 0.00 0.00 58.87 58.71 1pu3 n SER 73 Cb 0.00 -0.70 -0.04 0.00 -0.26 0.00 0.00 64.21 63.20 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 -2.00 3.14 0.18 4.33 0.52 -1.26 -5.04 118.95 118.81 1pu3 s ARG 74 Ca -0.14 -0.73 -0.33 0.00 -0.52 0.00 0.00 55.73 54.01 1pu3 s ARG 74 Cb 0.02 -2.80 -0.13 0.00 0.52 0.00 0.00 34.95 32.56 1pu3 s ARG 74 CO 0.20 0.51 1.57 -2.30 0.02 0.00 0.00 175.30 175.30 1pu3 n PRO 75 N -0.34 2.22 -1.28 3.54 -0.02 -1.26 -1.19 135.00 136.68 1pu3 n PRO 75 Ca -0.08 0.80 -0.10 0.00 -2.02 0.00 0.00 63.50 62.11 1pu3 n PRO 75 Cb 0.54 -2.56 -0.04 0.00 -0.02 0.00 0.00 33.50 31.42 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 -2.61 3.50 0.20 0.00 -0.14 -0.33 -4.80 119.74 115.55 1pu3 s LYS 77 Ca 0.00 -0.49 0.05 0.00 -1.36 0.00 0.00 55.97 54.17 1pu3 s LYS 77 Cb 0.00 -2.89 -0.05 0.00 -1.68 0.00 0.00 37.83 33.21 1pu3 s LYS 77 CO 0.00 0.36 -0.07 0.71 -0.76 0.00 0.00 175.35 175.60 1pu3 s TYR 78 N 0.04 1.50 -0.02 3.18 2.02 -1.26 -1.60 117.35 121.21 1pu3 s TYR 78 Ca 0.01 -0.79 0.07 0.00 -0.37 0.00 0.00 57.07 55.99 1pu3 s TYR 78 Cb -0.13 -0.81 -0.02 0.00 -0.40 0.00 0.00 41.96 40.60 1pu3 s TYR 78 CO 0.02 0.09 -0.21 0.21 -1.57 0.00 0.00 175.55 174.09 1pu3 s LYS 79 N -3.77 2.21 0.11 -0.62 2.20 -0.68 -4.88 119.74 114.30 1pu3 s LYS 79 Ca 0.23 -0.87 -0.20 0.00 -0.36 0.00 0.00 55.97 54.77 1pu3 s LYS 79 Cb 0.03 -2.16 -0.07 0.00 -1.51 0.00 0.00 37.83 34.12 1pu3 s LYS 79 CO 0.05 0.58 0.61 -1.17 -0.36 0.00 0.00 175.35 175.06 1pu3 s LEU 80 N -0.79 4.49 -0.28 5.43 1.98 -1.26 -2.96 118.68 125.29 1pu3 s LEU 80 Ca 0.11 1.31 -0.00 0.00 -2.89 0.00 0.00 54.13 52.66 1pu3 s LEU 80 Cb -0.10 -3.07 0.09 0.00 0.66 0.00 0.00 46.19 43.76 1pu3 s LEU 80 CO 0.00 0.22 0.05 -0.75 -1.89 0.00 0.00 176.35 173.98 1pu3 s LYS 81 N -1.32 0.98 -0.25 1.98 2.20 -0.73 -4.95 119.74 117.65 1pu3 s LYS 81 Ca 0.33 -1.06 -0.20 0.00 -0.36 0.00 0.00 55.97 54.67 1pu3 s LYS 81 Cb -0.19 -2.28 -0.02 0.00 -1.51 0.00 0.00 37.83 33.82 1pu3 s LYS 81 CO 0.20 -0.85 0.61 0.15 -0.36 0.00 0.00 175.35 175.11 1pu3 s LYS 82 N 1.52 4.11 0.24 4.03 1.02 -1.26 -0.86 119.74 128.54 1pu3 s LYS 82 Ca 0.05 0.52 -0.09 0.00 0.02 0.00 0.00 55.97 56.48 1pu3 s LYS 82 Cb -0.18 -3.65 -0.01 0.00 -0.52 0.00 0.00 37.83 33.47 1pu3 s LYS 82 CO -0.17 -0.40 0.39 -1.54 -0.92 0.00 0.00 175.35 172.72 1pu3 s SER 83 N 1.47 0.06 -0.17 2.83 1.04 -0.09 -5.03 113.70 113.81 1pu3 s SER 83 Ca 0.26 -1.10 -0.01 0.00 0.48 0.00 0.00 55.95 55.58 1pu3 s SER 83 Cb -0.16 0.54 0.05 0.00 0.10 0.00 0.00 66.02 66.55 1pu3 s SER 83 CO 0.09 -1.08 -0.02 -0.89 0.98 0.00 0.00 173.24 172.32 1pu3 s THR 84 N -3.96 0.86 0.13 2.02 2.01 -1.26 0.17 115.64 115.60 1pu3 s THR 84 Ca 0.27 -0.55 -0.16 0.00 0.31 0.00 0.00 61.69 61.57 1pu3 s THR 84 Cb 0.01 -1.14 0.03 0.00 0.01 0.00 0.00 72.50 71.42 1pu3 s THR 84 CO 0.11 0.02 0.40 0.21 -0.69 0.00 0.00 174.62 174.68 1pu3 s ASN 85 N 1.73 -0.23 1.06 3.53 2.47 -0.60 -4.83 114.94 118.07 1pu3 s ASN 85 Ca 0.00 -0.34 -0.16 0.00 0.42 0.00 0.00 52.86 52.79 1pu3 s ASN 85 Cb -0.16 0.48 0.22 0.00 -1.45 0.00 0.00 41.25 40.34 1pu3 s ASN 85 CO -0.07 -0.86 1.16 -0.54 -3.72 0.00 0.00 177.10 173.06 1pu3 s LYS 86 N -3.81 -0.08 -0.00 0.43 1.02 -1.26 -0.52 119.74 115.52 1pu3 s LYS 86 Ca 0.03 0.03 -0.27 0.00 0.02 0.00 0.00 55.97 55.79 1pu3 s LYS 86 Cb 0.02 -1.72 0.06 0.00 -0.52 0.00 0.00 37.83 35.67 1pu3 s LYS 86 CO -0.11 -2.97 0.60 -0.59 -0.92 0.00 0.00 175.35 171.36 1pu3 s PHE 87 N -3.24 -0.55 -0.22 3.18 -0.12 -1.26 0.65 117.98 116.42 1pu3 s PHE 87 Ca 0.69 0.81 -0.15 0.00 -0.05 0.00 0.00 56.93 58.23 1pu3 s PHE 87 Cb -0.11 0.38 -0.04 0.00 -0.63 0.00 0.00 43.02 42.62 1pu3 s PHE 87 CO 0.55 -0.63 0.36 0.00 -0.05 0.00 0.00 175.22 175.45 1pu3 s VAL 89 N 1.42 3.32 -0.52 0.00 -7.23 0.19 -1.29 120.40 116.29 1pu3 s VAL 89 Ca 0.17 -0.63 -0.28 0.00 -1.81 0.00 0.00 61.98 59.43 1pu3 s VAL 89 Cb -0.15 -2.32 0.03 0.00 0.56 0.00 0.00 36.38 34.50 1pu3 s VAL 89 CO 0.08 0.59 1.11 -0.89 -0.31 0.00 0.00 175.10 175.68 1pu3 s THR 90 N -0.76 4.19 -0.14 5.32 2.01 0.79 -0.96 115.64 126.10 1pu3 s THR 90 Ca 0.12 0.97 -0.17 0.00 0.31 0.00 0.00 61.69 62.91 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 0.01 -1.11 0.44 0.00 -0.69 0.00 0.00 174.62 173.27 1pu3 s GLU 92 N 0.73 0.06 -1.35 0.00 2.12 0.05 -0.12 118.70 120.18 1pu3 s GLU 92 Ca 0.24 0.55 -0.08 0.00 0.36 0.00 0.00 54.97 56.03 1pu3 s GLU 92 Cb -0.15 -0.22 0.01 0.00 0.26 0.00 0.00 34.13 34.03 1pu3 s GLU 92 CO 0.09 -0.27 1.17 0.09 -0.54 0.00 0.00 175.26 175.80 1pu3 n ASN 93 N 5.08 -6.00 -0.28 -1.70 3.02 0.28 -2.24 115.26 113.41 1pu3 n ASN 93 Ca -0.10 -0.55 -0.04 0.00 -0.03 0.00 0.00 54.58 53.87 1pu3 n ASN 93 Cb 0.50 -5.04 -0.02 0.00 -0.61 0.00 0.00 39.78 34.61 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 -4.94 -0.85 -4.24 3.52 6.02 0.15 -4.90 117.38 112.14 1pu3 n GLN 94 Ca -0.02 0.46 -0.19 0.00 -0.01 0.00 0.00 57.00 57.25 1pu3 n GLN 94 Cb 0.57 -4.25 -0.15 0.00 1.02 0.00 0.00 30.24 27.43 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 -1.84 0.64 -0.02 -1.58 0.00 -0.95 -3.77 121.76 114.25 1pu3 s ALA 95 Ca 0.00 -0.20 -0.30 0.00 0.00 0.00 0.00 51.96 51.45 1pu3 s ALA 95 Cb 0.00 -0.27 -0.09 0.00 0.00 0.00 0.00 23.12 22.76 1pu3 s ALA 95 CO 0.00 0.09 2.01 -2.30 0.00 0.00 0.00 175.76 175.56 1pu3 n PRO 96 N 3.39 2.62 -0.02 0.00 -0.02 -1.26 -0.77 135.00 138.93 1pu3 n PRO 96 Ca -0.19 0.93 -0.00 0.00 -2.02 0.00 0.00 63.50 62.22 1pu3 n PRO 96 Cb 0.54 -3.00 -0.06 0.00 -0.02 0.00 0.00 33.50 30.97 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 5.88 0.30 -4.14 -1.45 0.24 0.55 -3.72 118.33 115.99 1pu3 n VAL 97 Ca 0.22 -0.27 -0.15 0.00 -2.04 0.00 0.00 64.34 62.11 1pu3 n VAL 97 Cb 0.40 -0.32 -0.13 0.00 -1.47 0.00 0.00 33.84 32.32 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 -2.35 0.72 -0.31 6.34 3.76 -1.16 -4.15 115.29 118.15 1pu3 s HIS 98 Ca -0.03 -0.36 -0.10 0.00 -0.15 0.00 0.00 55.06 54.42 1pu3 s HIS 98 Cb 0.04 -0.43 -0.01 0.00 1.11 0.00 0.00 32.58 33.28 1pu3 s HIS 98 CO 0.33 -0.04 0.15 0.12 -0.85 0.00 0.00 174.74 174.45 1pu3 s PHE 99 N -0.95 3.18 0.00 1.40 5.36 -1.26 -0.15 117.98 125.55 1pu3 s PHE 99 Ca -0.05 -0.52 0.00 0.00 -0.96 0.00 0.00 56.93 55.40 1pu3 s PHE 99 Cb -0.07 -2.35 0.00 0.00 -0.34 0.00 0.00 43.02 40.25 1pu3 s PHE 99 CO 0.00 -0.43 0.00 0.28 -1.46 0.00 0.00 175.22 173.61 1pu3 n VAL 100 N 4.98 0.00 -3.73 3.12 0.31 -0.41 -4.96 118.33 117.65 1pu3 n VAL 100 Ca -0.14 0.03 -0.03 0.00 -0.01 0.00 0.00 64.34 64.18 1pu3 n VAL 100 Cb 0.49 -0.08 -0.01 0.00 -0.91 0.00 0.00 33.84 33.33 1pu3 n VAL 100 CO 0.00 0.00 0.00 -0.83 -1.32 0.00 0.00 176.83 174.68 1pu3 s GLY 101 N -1.05 -0.26 0.33 2.92 0.00 -1.21 -4.99 107.32 103.06 1pu3 s GLY 101 Ca 0.00 0.24 -0.05 0.00 0.00 0.00 0.00 44.72 44.91 1pu3 s GLY 101 CO 0.00 0.04 0.61 -1.34 0.00 0.00 0.00 173.10 172.40 1pu3 s VAL 102 N -3.20 4.99 0.00 1.40 -7.23 -1.26 0.18 120.40 115.28 1pu3 s VAL 102 Ca 0.12 0.09 0.00 0.00 -1.81 0.00 0.00 61.98 60.38 1pu3 s VAL 102 Cb -0.01 -3.76 0.00 0.00 0.56 0.00 0.00 36.38 33.17 1pu3 s VAL 102 CO 0.01 -0.43 0.00 0.61 -0.31 0.00 0.00 175.10 174.98 1pu3 n GLY 103 N -1.21 1.75 3.43 2.32 0.00 0.21 -4.85 105.19 106.82 1pu3 n GLY 103 Ca -0.01 -0.44 -0.10 0.00 0.00 0.00 0.00 46.02 45.47 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 -4.00 -0.10 0.00 1.61 0.01 -1.26 -4.35 113.70 105.61 1pu3 s SER 104 Ca 0.00 -0.69 0.12 0.00 1.31 0.00 0.00 55.95 56.69 1pu3 s SER 104 Cb 0.00 0.50 0.09 0.00 0.21 0.00 0.00 66.02 66.83 1pu3 s SER 104 CO 0.00 -0.97 0.87 0.00 0.41 0.00 0.00 173.24 173.55