#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 3.60 -2.25 2.12 3.00 -1.26 -4.62 117.38 117.97 1pu3 n GLN 2 Ca 0.00 -3.90 -0.02 0.00 -0.01 0.00 0.00 57.00 53.07 1pu3 n GLN 2 Cb 0.00 -2.88 -0.01 0.00 0.00 0.00 0.00 30.24 27.35 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 4.19 -0.03 -0.28 1.08 5.75 -1.25 -4.56 116.55 121.45 1pu3 n ASP 3 Ca 0.35 -1.25 0.10 0.00 -0.01 0.00 0.00 54.79 53.98 1pu3 n ASP 3 Cb 0.39 0.18 0.34 0.00 -1.03 0.00 0.00 41.12 41.00 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 1.12 0.89 -0.10 2.11 2.91 -1.80 0.17 115.95 121.25 1pu3 h TRP 4 Ca -0.03 0.03 -0.01 0.00 1.13 0.00 0.00 58.89 60.01 1pu3 h TRP 4 Cb 0.13 -0.28 -0.00 0.00 -0.51 0.00 0.00 29.16 28.50 1pu3 h TRP 4 CO 0.00 0.36 0.04 -0.07 -1.03 0.00 0.00 178.44 177.74 1pu3 h LEU 5 N 0.78 0.13 -0.52 0.65 -0.00 -1.93 0.19 115.31 114.62 1pu3 h LEU 5 Ca 0.43 -0.16 -0.16 0.00 -0.00 0.00 0.00 57.88 57.99 1pu3 h LEU 5 Cb 0.58 -0.03 -0.01 0.00 -0.00 0.00 0.00 40.66 41.19 1pu3 h LEU 5 CO -0.20 0.26 -0.64 0.74 -0.00 0.00 0.00 178.44 178.60 1pu3 h THR 6 N 0.00 1.37 -0.73 0.22 2.02 -1.69 -3.08 112.91 111.02 1pu3 h THR 6 Ca 0.03 -1.99 0.02 0.00 0.77 0.00 0.00 66.41 65.24 1pu3 h THR 6 Cb 0.16 1.98 -0.04 0.00 -1.74 0.00 0.00 68.15 68.51 1pu3 h THR 6 CO -0.00 0.60 0.47 0.15 0.37 0.00 0.00 175.52 177.10 1pu3 h PHE 7 N 0.28 0.88 0.37 3.16 3.04 -0.39 -3.02 116.94 121.26 1pu3 h PHE 7 Ca -0.01 0.02 -0.02 0.00 3.98 0.00 0.00 57.97 61.95 1pu3 h PHE 7 Cb 1.18 -0.29 -0.00 0.00 2.56 0.00 0.00 35.95 39.39 1pu3 h PHE 7 CO 0.04 0.53 -0.24 1.96 -2.02 0.00 0.00 178.31 178.57 1pu3 h GLN 8 N 0.93 -0.55 -0.58 1.11 4.20 -0.53 -1.05 115.11 118.64 1pu3 h GLN 8 Ca 0.28 0.04 0.15 0.00 0.06 0.00 0.00 58.65 59.18 1pu3 h GLN 8 Cb -0.04 0.13 -0.03 0.00 0.30 0.00 0.00 27.48 27.84 1pu3 h GLN 8 CO -0.09 -0.37 0.41 0.87 -0.67 0.00 0.00 178.83 178.98 1pu3 h LYS 9 N -0.57 0.12 -0.00 1.46 1.57 -1.58 0.72 116.57 118.28 1pu3 h LYS 9 Ca -0.05 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.72 1pu3 h LYS 9 Cb 0.46 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.75 1pu3 h LYS 9 CO 0.04 0.08 -0.64 1.63 -0.57 0.00 0.00 179.45 179.98 1pu3 n LYS 10 N -4.41 0.02 0.00 3.15 5.02 -1.14 -4.53 118.16 116.27 1pu3 n LYS 10 Ca 0.11 -0.02 0.00 0.00 -2.02 0.00 0.00 58.31 56.38 1pu3 n LYS 10 Cb 0.57 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 34.08 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 -1.47 0.00 -3.40 2.13 8.25 -0.33 -4.75 115.22 115.64 1pu3 n HIS 11 Ca 0.05 0.00 -0.44 0.00 -0.26 0.00 0.00 57.72 57.07 1pu3 n HIS 11 Cb 0.33 0.00 -0.08 0.00 1.12 0.00 0.00 29.99 31.36 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 -0.19 5.23 0.08 1.59 -1.09 0.24 0.49 121.20 127.55 1pu3 s ILE 12 Ca 0.00 -0.99 0.08 0.00 -2.23 0.00 0.00 60.65 57.51 1pu3 s ILE 12 Cb 0.00 -4.09 -0.04 0.00 -1.58 0.00 0.00 42.46 36.76 1pu3 s ILE 12 CO 0.00 -0.53 -0.18 0.28 -1.23 0.00 0.00 174.94 173.28 1pu3 s THR 13 N 1.65 2.83 -0.43 2.92 -1.32 -0.67 -4.78 115.64 115.84 1pu3 s THR 13 Ca 0.04 -1.34 0.15 0.00 -1.21 0.00 0.00 61.69 59.34 1pu3 s THR 13 Cb -0.23 -2.25 0.53 0.00 -1.51 0.00 0.00 72.50 69.04 1pu3 s THR 13 CO 0.07 0.22 1.44 -0.46 -2.21 0.00 0.00 174.62 173.68 1pu3 n ASN 14 N 1.17 3.96 -3.88 8.08 0.23 -1.26 -2.50 115.26 121.06 1pu3 n ASN 14 Ca -0.16 -2.75 -0.12 0.00 -0.53 0.00 0.00 54.58 51.03 1pu3 n ASN 14 Cb 0.52 -0.50 -0.13 0.00 -2.08 0.00 0.00 39.78 37.59 1pu3 n ASN 14 CO 0.00 0.00 0.00 0.28 -0.93 0.00 0.00 177.26 176.61 1pu3 s THR 15 N -2.35 0.02 0.28 5.53 -1.32 -1.26 -4.98 115.64 111.55 1pu3 s THR 15 Ca 0.40 -0.13 0.31 0.00 -1.21 0.00 0.00 61.69 61.07 1pu3 s THR 15 Cb 0.30 -0.06 0.33 0.00 -1.51 0.00 0.00 72.50 71.57 1pu3 s THR 15 CO 0.12 -0.07 2.02 0.03 -2.21 0.00 0.00 174.62 174.52 1pu3 h ARG 16 N 5.92 0.00 -3.36 7.08 2.47 -1.96 -3.35 114.38 121.18 1pu3 h ARG 16 Ca -0.25 0.00 -0.71 0.00 -1.26 0.00 0.00 59.98 57.76 1pu3 h ARG 16 Cb 1.21 0.00 -0.35 0.00 -1.65 0.00 0.00 29.97 29.18 1pu3 h ARG 16 CO 0.49 0.09 -0.10 0.34 0.56 0.00 0.00 179.97 181.35 1pu3 s ASP 17 N -5.89 5.97 -0.18 7.04 -1.08 -1.26 -4.83 116.67 116.43 1pu3 s ASP 17 Ca -0.01 -3.60 -0.27 0.00 -0.52 0.00 0.00 52.55 48.15 1pu3 s ASP 17 Cb 0.11 -1.92 -0.01 0.00 -1.46 0.00 0.00 42.92 39.65 1pu3 s ASP 17 CO 0.56 -0.21 0.93 0.54 0.52 0.00 0.00 175.17 177.51 1pu3 s VAL 18 N -1.17 4.79 -1.08 1.11 0.11 -1.26 -4.97 120.40 117.94 1pu3 s VAL 18 Ca 0.26 1.84 -0.22 0.00 -2.93 0.00 0.00 61.98 60.93 1pu3 s VAL 18 Cb -0.09 -4.23 0.01 0.00 -1.53 0.00 0.00 36.38 30.55 1pu3 s VAL 18 CO -0.11 -0.05 1.70 -0.62 -3.33 0.00 0.00 175.10 172.69 1pu3 s ASP 19 N 1.18 6.05 0.23 3.54 2.15 -1.26 -4.81 116.67 123.75 1pu3 s ASP 19 Ca 0.42 -1.52 -0.06 0.00 0.43 0.00 0.00 52.55 51.81 1pu3 s ASP 19 Cb -0.16 -2.57 0.40 0.00 -0.30 0.00 0.00 42.92 40.29 1pu3 s ASP 19 CO 0.11 -1.95 1.72 0.00 -0.17 0.00 0.00 175.17 174.89 1pu3 h ASP 21 N 0.40 -1.57 0.04 0.00 5.19 -1.88 0.12 116.42 118.72 1pu3 h ASP 21 Ca 0.38 0.28 -0.20 0.00 -0.62 0.00 0.00 57.03 56.87 1pu3 h ASP 21 Cb 0.57 0.74 -0.02 0.00 0.18 0.00 0.00 39.33 40.80 1pu3 h ASP 21 CO -0.40 -0.30 -1.04 -1.13 -3.12 0.00 0.00 179.24 173.25 1pu3 h ASN 22 N -0.13 0.12 -0.80 6.45 -1.24 -1.91 -3.31 115.58 114.77 1pu3 h ASN 22 Ca 0.23 -0.73 0.04 0.00 0.71 0.00 0.00 56.30 56.54 1pu3 h ASN 22 Cb 0.55 -0.04 -0.05 0.00 0.73 0.00 0.00 38.32 39.51 1pu3 h ASN 22 CO -0.81 1.43 0.51 0.40 -1.29 0.00 0.00 177.43 177.66 1pu3 h ILE 23 N -0.77 1.10 0.00 2.57 2.04 -1.23 -2.51 117.51 118.71 1pu3 h ILE 23 Ca -0.26 -0.33 0.00 0.00 1.00 0.00 0.00 64.86 65.27 1pu3 h ILE 23 Cb 1.38 0.04 0.00 0.00 -0.74 0.00 0.00 36.82 37.51 1pu3 h ILE 23 CO -0.08 0.18 -0.16 0.18 0.00 0.00 0.00 178.15 178.27 1pu3 n LEU 24 N -4.61 0.40 -0.63 1.44 4.77 0.40 -3.09 117.00 115.69 1pu3 n LEU 24 Ca 0.10 0.41 0.10 0.00 -0.03 0.00 0.00 56.01 56.59 1pu3 n LEU 24 Cb 0.11 -0.37 0.31 0.00 -2.33 0.00 0.00 43.42 41.14 1pu3 n LEU 24 CO 0.33 -0.04 0.74 -1.54 -1.33 0.00 0.00 177.39 175.55 1pu3 n SER 25 N -1.80 1.87 -4.72 -1.43 3.41 -0.95 -0.65 113.62 109.36 1pu3 n SER 25 Ca 0.06 -1.80 -0.29 0.00 -0.26 0.00 0.00 58.87 56.58 1pu3 n SER 25 Cb 0.38 -0.15 0.12 0.00 -0.26 0.00 0.00 64.21 64.30 1pu3 n SER 25 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 1pu3 s THR 26 N -1.70 1.99 -0.75 6.66 -4.23 -1.18 -4.72 115.64 111.71 1pu3 s THR 26 Ca 0.31 0.00 0.21 0.00 -1.18 0.00 0.00 61.69 61.03 1pu3 s THR 26 Cb 0.17 -2.93 0.21 0.00 1.34 0.00 0.00 72.50 71.28 1pu3 s THR 26 CO 0.24 0.00 1.65 -3.20 -0.54 0.00 0.00 174.62 172.78 1pu3 n ASN 27 N -3.53 0.38 0.16 3.99 5.15 -1.26 0.50 115.26 120.65 1pu3 n ASN 27 Ca 0.09 0.58 0.02 0.00 -0.60 0.00 0.00 54.58 54.67 1pu3 n ASN 27 Cb 0.60 -0.67 0.26 0.00 -0.53 0.00 0.00 39.78 39.45 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 -3.36 115.31 117.10 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 0.49 -0.95 0.49 -0.34 0.00 0.00 178.44 178.13 1pu3 n PHE 29 N -3.76 0.00 -2.37 1.25 3.72 -1.03 -5.03 117.46 110.24 1pu3 n PHE 29 Ca -0.01 0.00 -0.21 0.00 -0.05 0.00 0.00 57.45 57.18 1pu3 n PHE 29 Cb 0.54 0.00 -0.01 0.00 -0.94 0.00 0.00 39.48 39.07 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 -2.34 -0.96 -3.54 1.38 -0.00 0.18 -3.06 115.22 106.88 1pu3 n HIS 30 Ca 0.00 0.00 -0.20 0.00 0.46 0.00 0.00 57.72 57.98 1pu3 n HIS 30 Cb 0.48 -3.97 0.02 0.00 -0.12 0.00 0.00 29.99 26.40 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 -4.79 0.07 0.15 0.00 0.00 -1.17 -4.69 119.74 109.30 1pu3 s LYS 32 Ca 0.19 -0.21 -0.21 0.00 0.00 0.00 0.00 55.97 55.74 1pu3 s LYS 32 Cb -0.07 -1.76 0.04 0.00 0.00 0.00 0.00 37.83 36.04 1pu3 s LYS 32 CO 0.84 -2.83 1.65 0.22 0.00 0.00 0.00 175.35 175.23 1pu3 h ASP 33 N -1.94 -0.57 -5.26 0.03 3.58 -1.95 -3.44 116.42 106.87 1pu3 h ASP 33 Ca -0.45 0.12 -0.13 0.00 0.42 0.00 0.00 57.03 56.99 1pu3 h ASP 33 Cb 1.27 0.29 -0.05 0.00 1.72 0.00 0.00 39.33 42.56 1pu3 h ASP 33 CO 0.40 -0.21 0.02 -1.59 -2.88 0.00 0.00 179.24 174.97 1pu3 s LYS 34 N -6.14 1.98 -0.30 0.28 0.00 -1.26 -0.91 119.74 113.38 1pu3 s LYS 34 Ca -0.14 -1.52 -0.07 0.00 0.00 0.00 0.00 55.97 54.23 1pu3 s LYS 34 Cb 0.12 0.53 0.16 0.00 0.00 0.00 0.00 37.83 38.64 1pu3 s LYS 34 CO 0.69 -0.87 0.68 1.21 0.00 0.00 0.00 175.35 177.06 1pu3 s ASN 35 N -3.13 -1.15 -0.36 0.03 2.47 0.83 -4.98 114.94 108.65 1pu3 s ASN 35 Ca 0.23 1.19 -0.23 0.00 0.42 0.00 0.00 52.86 54.46 1pu3 s ASN 35 Cb -0.03 2.15 0.01 0.00 -1.45 0.00 0.00 41.25 41.94 1pu3 s ASN 35 CO 0.15 -0.22 0.77 -0.89 -3.72 0.00 0.00 177.10 173.18 1pu3 s THR 36 N 2.85 4.75 0.17 -5.21 2.01 -1.26 -0.97 115.64 117.98 1pu3 s THR 36 Ca 0.05 0.85 -0.06 0.00 0.31 0.00 0.00 61.69 62.84 1pu3 s THR 36 Cb -0.12 -4.19 -0.06 0.00 0.01 0.00 0.00 72.50 68.13 1pu3 s THR 36 CO -0.19 -0.42 0.42 -0.36 -0.69 0.00 0.00 174.62 173.38 1pu3 s PHE 37 N 3.05 3.46 -0.24 4.92 0.40 0.67 -4.72 117.98 125.53 1pu3 s PHE 37 Ca 0.30 0.63 -0.04 0.00 -0.60 0.00 0.00 56.93 57.22 1pu3 s PHE 37 Cb -0.13 -2.06 -0.00 0.00 0.51 0.00 0.00 43.02 41.33 1pu3 s PHE 37 CO 0.17 0.38 -0.02 0.42 0.70 0.00 0.00 175.22 176.87 1pu3 s ILE 38 N -1.72 3.46 -0.96 0.64 1.01 0.18 -0.56 121.20 123.26 1pu3 s ILE 38 Ca 0.43 -0.58 -0.24 0.00 0.00 0.00 0.00 60.65 60.26 1pu3 s ILE 38 Cb -0.12 -2.64 0.05 0.00 0.01 0.00 0.00 42.46 39.76 1pu3 s ILE 38 CO 0.24 0.33 1.40 -0.47 0.00 0.00 0.00 174.94 176.44 1pu3 s TYR 39 N 1.47 2.49 -0.28 3.97 5.04 0.15 -1.67 117.35 128.53 1pu3 s TYR 39 Ca 0.04 -0.69 -0.35 0.00 -2.44 0.00 0.00 57.07 53.64 1pu3 s TYR 39 Cb -0.15 -4.67 0.17 0.00 0.35 0.00 0.00 41.96 37.65 1pu3 s TYR 39 CO -0.02 -1.96 1.35 0.45 -1.34 0.00 0.00 175.55 174.04 1pu3 s SER 40 N 4.69 -0.04 0.66 4.32 0.15 -1.04 -4.23 113.70 118.22 1pu3 s SER 40 Ca 0.43 0.02 -0.13 0.00 0.70 0.00 0.00 55.95 56.96 1pu3 s SER 40 Cb -0.02 0.04 -0.00 0.00 -1.71 0.00 0.00 66.02 64.32 1pu3 s SER 40 CO -0.05 -0.05 1.07 -0.13 1.20 0.00 0.00 173.24 175.28 1pu3 s ARG 41 N -1.71 2.94 0.52 5.44 0.52 -1.26 -4.39 118.95 121.01 1pu3 s ARG 41 Ca 0.10 1.17 0.19 0.00 -0.52 0.00 0.00 55.73 56.68 1pu3 s ARG 41 Cb -0.01 -1.98 1.35 0.00 0.52 0.00 0.00 34.95 34.83 1pu3 s ARG 41 CO -0.05 -1.11 2.13 -1.00 0.02 0.00 0.00 175.30 175.30 1pu3 h PRO 42 N -0.20 0.00 0.57 3.54 0.13 -1.96 -3.00 132.00 131.08 1pu3 h PRO 42 Ca -0.45 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.65 1pu3 h PRO 42 Cb 1.22 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.36 1pu3 h PRO 42 CO 0.56 0.05 -0.27 0.93 -0.23 0.00 0.00 178.00 179.03 1pu3 h GLU 43 N 0.00 -0.74 0.00 0.86 3.07 -1.98 0.17 114.58 115.96 1pu3 h GLU 43 Ca -0.00 0.05 0.00 0.00 -0.50 0.00 0.00 59.36 58.91 1pu3 h GLU 43 Cb 0.09 0.17 0.00 0.00 -0.84 0.00 0.00 28.75 28.17 1pu3 h GLU 43 CO 0.01 -0.44 0.00 -1.00 -1.40 0.00 0.00 179.01 176.18 1pu3 h PRO 44 N -1.11 0.00 0.08 2.33 0.13 -1.95 0.16 132.00 131.64 1pu3 h PRO 44 Ca -0.08 0.00 -0.32 0.00 -0.87 0.00 0.00 66.00 64.73 1pu3 h PRO 44 Cb 0.64 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.74 1pu3 h PRO 44 CO 0.13 0.00 -1.74 0.28 -0.23 0.00 0.00 178.00 176.44 1pu3 h VAL 45 N 0.00 0.87 0.00 1.56 2.07 -1.43 -3.30 116.25 116.02 1pu3 h VAL 45 Ca 0.00 -2.62 -0.09 0.00 0.82 0.00 0.00 66.70 64.81 1pu3 h VAL 45 Cb 0.15 2.55 -0.01 0.00 -1.52 0.00 0.00 31.29 32.46 1pu3 h VAL 45 CO 0.00 0.73 -0.44 0.50 0.02 0.00 0.00 177.57 178.38 1pu3 h LYS 46 N 0.04 0.00 0.00 1.57 3.64 0.12 -2.77 116.57 119.17 1pu3 h LYS 46 Ca -0.31 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.07 1pu3 h LYS 46 Cb 2.02 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.84 1pu3 h LYS 46 CO 0.11 0.44 0.00 0.00 -2.27 0.00 0.00 179.45 177.73 1pu3 h ALA 47 N 1.56 1.00 0.00 5.00 0.00 -0.79 -1.20 119.26 124.82 1pu3 h ALA 47 Ca -0.00 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 54.86 1pu3 h ALA 47 Cb 0.95 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.73 1pu3 h ALA 47 CO 0.06 0.00 -0.21 0.82 0.00 0.00 0.00 179.25 179.91 1pu3 h ILE 48 N 0.00 1.15 -0.65 0.00 2.04 -1.57 -2.12 117.51 116.36 1pu3 h ILE 48 Ca 0.00 -0.74 0.00 0.00 1.00 0.00 0.00 64.86 65.12 1pu3 h ILE 48 Cb 0.35 1.40 0.00 0.00 -0.74 0.00 0.00 36.82 37.83 1pu3 h ILE 48 CO 0.00 0.21 0.00 0.00 0.00 0.00 0.00 178.15 178.36 1pu3 s LYS 50 N -1.58 3.72 0.00 0.00 2.20 -0.80 -1.34 119.74 121.95 1pu3 s LYS 50 Ca 0.49 2.26 0.00 0.00 -0.36 0.00 0.00 55.97 58.36 1pu3 s LYS 50 Cb 0.30 -4.22 0.00 0.00 -1.51 0.00 0.00 37.83 32.40 1pu3 s LYS 50 CO 0.26 -1.42 0.00 0.41 -0.36 0.00 0.00 175.35 174.24 1pu3 n GLY 51 N 4.99 0.51 3.30 5.54 0.00 -1.26 -5.02 105.19 113.26 1pu3 n GLY 51 Ca 0.23 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.22 5.31 -0.13 -0.61 -1.09 -0.45 -4.87 121.20 117.14 1pu3 s ILE 52 Ca 0.00 -2.13 -0.24 0.00 -2.23 0.00 0.00 60.65 56.05 1pu3 s ILE 52 Cb 0.00 -4.33 -0.26 0.00 -1.58 0.00 0.00 42.46 36.29 1pu3 s ILE 52 CO 0.00 -0.95 0.65 0.40 -1.23 0.00 0.00 174.94 173.81 1pu3 h ILE 53 N 5.25 1.43 -3.74 2.92 5.03 -1.87 0.37 117.51 126.90 1pu3 h ILE 53 Ca -0.05 -2.37 -0.51 0.00 -0.12 0.00 0.00 64.86 61.81 1pu3 h ILE 53 Cb 1.06 3.00 0.03 0.00 -3.03 0.00 0.00 36.82 37.88 1pu3 h ILE 53 CO 0.85 0.59 0.54 0.00 -0.68 0.00 0.00 178.15 179.45 1pu3 s ALA 54 N -2.34 3.44 -0.52 1.87 0.00 -1.26 -0.24 121.76 122.71 1pu3 s ALA 54 Ca -0.20 1.00 -0.31 0.00 0.00 0.00 0.00 51.96 52.45 1pu3 s ALA 54 Cb 0.01 -3.39 -0.12 0.00 0.00 0.00 0.00 23.12 19.62 1pu3 s ALA 54 CO 0.71 -0.33 2.36 0.45 0.00 0.00 0.00 175.76 178.96 1pu3 n SER 55 N 1.43 1.86 -3.73 0.00 2.88 -1.23 -4.50 113.62 110.33 1pu3 n SER 55 Ca 0.01 0.08 -0.17 0.00 -1.33 0.00 0.00 58.87 57.46 1pu3 n SER 55 Cb 0.44 -1.30 -0.16 0.00 -0.75 0.00 0.00 64.21 62.43 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 7.40 -0.04 -0.24 -1.46 2.20 0.62 -4.93 119.74 123.29 1pu3 s LYS 56 Ca 1.11 0.29 -0.29 0.00 -0.36 0.00 0.00 55.97 56.72 1pu3 s LYS 56 Cb -0.71 -0.33 0.01 0.00 -1.51 0.00 0.00 37.83 35.28 1pu3 s LYS 56 CO 0.42 -0.23 1.11 0.54 -0.36 0.00 0.00 175.35 176.82 1pu3 s ASN 57 N 1.50 7.01 -0.01 1.43 4.22 -1.26 0.24 114.94 128.07 1pu3 s ASN 57 Ca -0.04 1.37 0.08 0.00 -2.14 0.00 0.00 52.86 52.13 1pu3 s ASN 57 Cb -0.13 -2.54 -0.02 0.00 1.28 0.00 0.00 41.25 39.85 1pu3 s ASN 57 CO -0.03 -0.75 -0.24 0.68 -2.04 0.00 0.00 177.10 174.72 1pu3 s VAL 58 N 3.41 1.89 -0.06 3.54 -7.23 -0.22 -4.95 120.40 116.78 1pu3 s VAL 58 Ca 0.47 -1.06 -0.12 0.00 -1.81 0.00 0.00 61.98 59.46 1pu3 s VAL 58 Cb -0.16 -1.57 -0.05 0.00 0.56 0.00 0.00 36.38 35.16 1pu3 s VAL 58 CO 0.10 0.49 0.29 -0.22 -0.31 0.00 0.00 175.10 175.46 1pu3 s LEU 59 N -0.66 4.43 0.57 1.32 1.98 -1.26 -0.90 118.68 124.16 1pu3 s LEU 59 Ca 0.09 0.74 -0.18 0.00 -2.89 0.00 0.00 54.13 51.89 1pu3 s LEU 59 Cb -0.09 -2.37 -0.05 0.00 0.66 0.00 0.00 46.19 44.35 1pu3 s LEU 59 CO -0.00 0.34 1.11 0.42 -1.89 0.00 0.00 176.35 176.33 1pu3 s THR 60 N -0.96 3.30 -0.41 3.68 -4.23 -0.76 -4.93 115.64 111.33 1pu3 s THR 60 Ca 0.20 0.74 0.26 0.00 -1.18 0.00 0.00 61.69 61.71 1pu3 s THR 60 Cb -0.15 -3.27 0.32 0.00 1.34 0.00 0.00 72.50 70.75 1pu3 s THR 60 CO 0.09 -0.24 1.75 0.71 -0.54 0.00 0.00 174.62 176.39 1pu3 h THR 61 N 0.89 0.00 -4.55 3.99 1.35 -1.97 -3.45 112.91 109.17 1pu3 h THR 61 Ca -0.49 -0.65 -0.30 0.00 -0.55 0.00 0.00 66.41 64.42 1pu3 h THR 61 Cb 1.25 1.61 -0.13 0.00 -1.73 0.00 0.00 68.15 69.15 1pu3 h THR 61 CO 0.56 0.00 -0.48 -0.44 -0.25 0.00 0.00 175.52 174.91 1pu3 s SER 62 N -5.37 0.69 0.30 5.36 0.01 -1.26 -5.12 113.70 108.30 1pu3 s SER 62 Ca 0.06 -1.47 -0.13 0.00 1.31 0.00 0.00 55.95 55.72 1pu3 s SER 62 Cb 0.08 0.49 -0.08 0.00 0.21 0.00 0.00 66.02 66.72 1pu3 s SER 62 CO 0.59 -0.99 0.68 -1.61 0.41 0.00 0.00 173.24 172.32 1pu3 s GLU 63 N -3.80 3.92 0.34 12.44 2.02 -1.26 -4.19 118.70 128.17 1pu3 s GLU 63 Ca 0.37 0.53 0.09 0.00 0.02 0.00 0.00 54.97 55.99 1pu3 s GLU 63 Cb 0.04 -2.49 -0.06 0.00 0.10 0.00 0.00 34.13 31.72 1pu3 s GLU 63 CO 0.18 0.19 -0.06 -0.06 0.02 0.00 0.00 175.26 175.53 1pu3 s PHE 64 N -1.96 2.45 -0.65 1.61 0.40 0.53 -4.80 117.98 115.56 1pu3 s PHE 64 Ca 0.52 -0.48 -0.25 0.00 -0.60 0.00 0.00 56.93 56.13 1pu3 s PHE 64 Cb -0.10 -1.42 0.05 0.00 0.51 0.00 0.00 43.02 42.06 1pu3 s PHE 64 CO 0.19 0.55 1.07 0.71 0.70 0.00 0.00 175.22 178.44 1pu3 s TYR 65 N -2.58 2.59 -0.02 0.36 2.02 -1.26 -1.59 117.35 116.87 1pu3 s TYR 65 Ca 0.33 -0.18 -0.03 0.00 -0.37 0.00 0.00 57.07 56.82 1pu3 s TYR 65 Cb 0.01 -4.35 -0.04 0.00 -0.40 0.00 0.00 41.96 37.18 1pu3 s TYR 65 CO 0.17 -1.69 0.16 -0.51 -1.57 0.00 0.00 175.55 172.12 1pu3 s LEU 66 N 4.58 4.29 -0.23 -1.29 1.43 0.11 0.33 118.68 127.90 1pu3 s LEU 66 Ca 0.30 0.33 -0.00 0.00 -1.03 0.00 0.00 54.13 53.72 1pu3 s LEU 66 Cb -0.12 -2.48 0.06 0.00 0.03 0.00 0.00 46.19 43.68 1pu3 s LEU 66 CO 0.15 0.28 -0.02 -0.44 0.23 0.00 0.00 176.35 176.56 1pu3 s SER 67 N -1.78 3.61 -0.27 2.29 0.01 0.28 -0.53 113.70 117.32 1pu3 s SER 67 Ca 0.25 -1.11 -0.10 0.00 1.31 0.00 0.00 55.95 56.30 1pu3 s SER 67 Cb -0.12 -1.01 -0.04 0.00 0.21 0.00 0.00 66.02 65.05 1pu3 s SER 67 CO 0.16 -0.27 0.15 -0.62 0.41 0.00 0.00 173.24 173.07 1pu3 s ASP 68 N 1.52 5.71 -0.32 2.44 2.15 0.14 -0.24 116.67 128.08 1pu3 s ASP 68 Ca -0.04 -0.08 -0.17 0.00 0.43 0.00 0.00 52.55 52.69 1pu3 s ASP 68 Cb -0.18 -2.05 -0.02 0.00 -0.30 0.00 0.00 42.92 40.37 1pu3 s ASP 68 CO -0.07 -0.05 0.46 0.00 -0.17 0.00 0.00 175.17 175.34 1pu3 s ASN 70 N 1.70 2.28 0.40 0.00 2.20 -0.97 -0.12 114.94 120.43 1pu3 s ASN 70 Ca 0.17 -0.51 -0.25 0.00 -0.94 0.00 0.00 52.86 51.33 1pu3 s ASN 70 Cb -0.16 -0.18 -0.08 0.00 -2.00 0.00 0.00 41.25 38.83 1pu3 s ASN 70 CO 0.12 0.12 1.20 0.54 -2.94 0.00 0.00 177.10 176.14 1pu3 s VAL 71 N -0.83 3.02 0.00 3.54 0.11 -0.09 0.04 120.40 126.19 1pu3 s VAL 71 Ca 0.06 0.87 0.00 0.00 -2.93 0.00 0.00 61.98 59.98 1pu3 s VAL 71 Cb -0.09 -3.50 0.00 0.00 -1.53 0.00 0.00 36.38 31.27 1pu3 s VAL 71 CO 0.02 0.10 0.00 0.35 -3.33 0.00 0.00 175.10 172.23 1pu3 n THR 72 N 0.11 0.00 0.79 5.04 -2.24 -0.09 -4.77 114.28 113.12 1pu3 n THR 72 Ca 0.04 0.00 0.12 0.00 -2.27 0.00 0.00 64.05 61.94 1pu3 n THR 72 Cb 0.46 0.00 0.25 0.00 -2.10 0.00 0.00 70.33 68.94 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 0.55 -4.39 3.42 3.41 -1.26 -4.83 113.62 110.52 1pu3 n SER 73 Ca 0.00 0.01 -0.33 0.00 -0.26 0.00 0.00 58.87 58.29 1pu3 n SER 73 Cb 0.00 0.12 -0.14 0.00 -0.26 0.00 0.00 64.21 63.93 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 -3.08 3.31 0.27 4.33 0.52 -1.26 -5.09 118.95 117.95 1pu3 s ARG 74 Ca 0.09 -0.68 -0.30 0.00 -0.52 0.00 0.00 55.73 54.32 1pu3 s ARG 74 Cb 0.16 -2.62 -0.12 0.00 0.52 0.00 0.00 34.95 32.88 1pu3 s ARG 74 CO 0.69 0.26 1.49 -2.30 0.02 0.00 0.00 175.30 175.47 1pu3 n PRO 75 N 3.39 2.37 -0.89 3.54 -0.02 -1.26 -1.89 135.00 140.24 1pu3 n PRO 75 Ca -0.18 0.84 0.00 0.00 -2.02 0.00 0.00 63.50 62.14 1pu3 n PRO 75 Cb 0.53 -2.56 0.00 0.00 -0.02 0.00 0.00 33.50 31.45 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 -0.84 3.61 0.25 0.00 2.47 -0.79 -4.83 119.74 119.60 1pu3 s LYS 77 Ca 0.00 -0.54 0.11 0.00 -1.56 0.00 0.00 55.97 53.98 1pu3 s LYS 77 Cb 0.00 -2.94 -0.05 0.00 -1.46 0.00 0.00 37.83 33.38 1pu3 s LYS 77 CO 0.00 0.15 -0.14 0.71 0.16 0.00 0.00 175.35 176.23 1pu3 s TYR 78 N 0.61 2.46 -0.15 4.03 2.02 -1.26 -0.91 117.35 124.14 1pu3 s TYR 78 Ca -0.03 -0.29 -0.02 0.00 -0.37 0.00 0.00 57.07 56.37 1pu3 s TYR 78 Cb -0.14 -1.12 -0.02 0.00 -0.40 0.00 0.00 41.96 40.28 1pu3 s TYR 78 CO 0.02 0.63 -0.08 0.21 -1.57 0.00 0.00 175.55 174.76 1pu3 s LYS 79 N -3.32 3.50 0.18 -0.62 2.47 0.11 -4.83 119.74 117.22 1pu3 s LYS 79 Ca 0.28 -0.61 -0.30 0.00 -1.56 0.00 0.00 55.97 53.78 1pu3 s LYS 79 Cb -0.06 -2.80 -0.08 0.00 -1.46 0.00 0.00 37.83 33.43 1pu3 s LYS 79 CO 0.16 0.17 1.01 -1.17 0.16 0.00 0.00 175.35 175.67 1pu3 s LEU 80 N 0.51 4.54 -0.30 5.43 0.20 -1.26 -2.28 118.68 125.52 1pu3 s LEU 80 Ca -0.06 1.97 0.01 0.00 0.69 0.00 0.00 54.13 56.73 1pu3 s LEU 80 Cb -0.15 -3.60 0.09 0.00 -0.43 0.00 0.00 46.19 42.10 1pu3 s LEU 80 CO 0.03 -0.06 0.06 -0.75 -0.29 0.00 0.00 176.35 175.35 1pu3 s LYS 81 N -0.56 1.03 -0.26 1.98 2.20 0.24 -4.95 119.74 119.41 1pu3 s LYS 81 Ca 0.46 -1.26 -0.16 0.00 -0.36 0.00 0.00 55.97 54.64 1pu3 s LYS 81 Cb -0.27 -2.40 -0.03 0.00 -1.51 0.00 0.00 37.83 33.62 1pu3 s LYS 81 CO 0.33 -0.91 0.45 0.15 -0.36 0.00 0.00 175.35 175.00 1pu3 s LYS 82 N 1.40 4.05 0.29 4.03 1.02 -1.26 0.25 119.74 129.52 1pu3 s LYS 82 Ca 0.08 0.19 -0.05 0.00 0.02 0.00 0.00 55.97 56.20 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 -0.31 0.41 0.45 -0.92 0.00 0.00 175.35 174.81 1pu3 s SER 83 N 1.57 0.48 -0.16 2.83 0.15 0.31 -5.01 113.70 113.87 1pu3 s SER 83 Ca 0.18 -1.30 -0.01 0.00 0.70 0.00 0.00 55.95 55.52 1pu3 s SER 83 Cb -0.16 0.58 0.04 0.00 -1.71 0.00 0.00 66.02 64.78 1pu3 s SER 83 CO 0.09 -1.16 -0.02 -0.89 1.20 0.00 0.00 173.24 172.47 1pu3 s THR 84 N -3.57 0.85 0.17 6.45 2.01 -1.26 0.04 115.64 120.32 1pu3 s THR 84 Ca 0.30 -0.51 -0.17 0.00 0.31 0.00 0.00 61.69 61.62 1pu3 s THR 84 Cb 0.01 -1.11 0.03 0.00 0.01 0.00 0.00 72.50 71.44 1pu3 s THR 84 CO 0.15 0.05 0.48 0.21 -0.69 0.00 0.00 174.62 174.83 1pu3 s ASN 85 N 1.74 -0.27 0.97 3.53 3.84 -0.62 -4.84 114.94 119.29 1pu3 s ASN 85 Ca 0.01 -0.40 -0.15 0.00 0.21 0.00 0.00 52.86 52.53 1pu3 s ASN 85 Cb -0.15 0.54 0.18 0.00 -0.55 0.00 0.00 41.25 41.27 1pu3 s ASN 85 CO -0.07 -0.97 1.20 -0.54 -2.79 0.00 0.00 177.10 173.92 1pu3 s LYS 86 N -3.84 0.63 -0.01 0.43 1.02 -1.26 -0.35 119.74 116.35 1pu3 s LYS 86 Ca 0.07 -0.03 -0.27 0.00 0.02 0.00 0.00 55.97 55.76 1pu3 s LYS 86 Cb 0.00 -1.81 0.06 0.00 -0.52 0.00 0.00 37.83 35.56 1pu3 s LYS 86 CO -0.07 -2.49 0.60 -0.59 -0.92 0.00 0.00 175.35 171.89 1pu3 s PHE 87 N -3.46 -0.55 -0.25 3.18 -0.12 -1.26 0.60 117.98 116.11 1pu3 s PHE 87 Ca 0.68 0.85 -0.13 0.00 -0.05 0.00 0.00 56.93 58.28 1pu3 s PHE 87 Cb -0.10 0.37 -0.04 0.00 -0.63 0.00 0.00 43.02 42.62 1pu3 s PHE 87 CO 0.53 -0.61 0.28 0.00 -0.05 0.00 0.00 175.22 175.38 1pu3 s VAL 89 N 1.64 3.55 -0.55 0.00 -7.23 -0.07 -1.35 120.40 116.38 1pu3 s VAL 89 Ca 0.12 -0.53 -0.28 0.00 -1.81 0.00 0.00 61.98 59.48 1pu3 s VAL 89 Cb -0.15 -2.45 0.03 0.00 0.56 0.00 0.00 36.38 34.37 1pu3 s VAL 89 CO 0.09 0.59 1.13 -0.89 -0.31 0.00 0.00 175.10 175.70 1pu3 s THR 90 N -0.66 4.13 -0.10 5.32 2.01 0.14 -1.06 115.64 125.43 1pu3 s THR 90 Ca 0.10 0.87 -0.21 0.00 0.31 0.00 0.00 61.69 62.75 1pu3 s THR 90 Cb -0.11 -4.66 -0.04 0.00 0.01 0.00 0.00 72.50 67.70 1pu3 s THR 90 CO 0.02 -1.22 0.62 0.00 -0.69 0.00 0.00 174.62 173.35 1pu3 s GLU 92 N 0.88 0.08 -1.52 0.00 2.12 0.13 -0.28 118.70 120.10 1pu3 s GLU 92 Ca 0.33 0.32 -0.05 0.00 0.36 0.00 0.00 54.97 55.93 1pu3 s GLU 92 Cb -0.17 -0.16 0.02 0.00 0.26 0.00 0.00 34.13 34.08 1pu3 s GLU 92 CO 0.15 -0.15 0.55 0.09 -0.54 0.00 0.00 175.26 175.36 1pu3 n ASN 93 N 4.06 -5.71 -1.76 -1.70 3.02 0.66 -1.67 115.26 112.15 1pu3 n ASN 93 Ca -0.25 -0.28 -0.15 0.00 -0.03 0.00 0.00 54.58 53.88 1pu3 n ASN 93 Cb 0.52 -4.64 -0.00 0.00 -0.61 0.00 0.00 39.78 35.06 1pu3 n ASN 93 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1pu3 n GLN 94 N -3.91 -1.63 -3.75 3.52 6.02 0.13 -4.90 117.38 112.86 1pu3 n GLN 94 Ca -0.11 0.69 -0.12 0.00 -0.01 0.00 0.00 57.00 57.45 1pu3 n GLN 94 Cb 0.61 -4.99 -0.12 0.00 1.02 0.00 0.00 30.24 26.76 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 -2.78 -0.64 -0.16 -1.58 0.00 -0.67 -4.45 121.76 111.48 1pu3 s ALA 95 Ca 0.04 0.93 -0.29 0.00 0.00 0.00 0.00 51.96 52.64 1pu3 s ALA 95 Cb -0.02 -0.57 -0.06 0.00 0.00 0.00 0.00 23.12 22.47 1pu3 s ALA 95 CO 0.05 -0.17 2.16 -2.30 0.00 0.00 0.00 175.76 175.51 1pu3 n PRO 96 N 3.66 2.13 -0.08 0.00 -0.02 -1.26 -0.70 135.00 138.74 1pu3 n PRO 96 Ca -0.20 0.65 -0.09 0.00 -2.02 0.00 0.00 63.50 61.84 1pu3 n PRO 96 Cb 0.55 -3.15 -0.10 0.00 -0.02 0.00 0.00 33.50 30.78 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 7.19 1.02 -4.46 -1.45 0.24 0.30 -3.46 118.33 117.71 1pu3 n VAL 97 Ca 0.28 -0.54 -0.22 0.00 -2.04 0.00 0.00 64.34 61.82 1pu3 n VAL 97 Cb 0.43 -0.80 -0.14 0.00 -1.47 0.00 0.00 33.84 31.86 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 -2.36 1.38 -0.18 6.34 3.76 -1.16 -3.78 115.29 119.28 1pu3 s HIS 98 Ca -0.13 -0.34 -0.11 0.00 -0.15 0.00 0.00 55.06 54.32 1pu3 s HIS 98 Cb 0.05 -0.83 -0.05 0.00 1.11 0.00 0.00 32.58 32.87 1pu3 s HIS 98 CO 0.54 0.04 0.19 0.12 -0.85 0.00 0.00 174.74 174.78 1pu3 s PHE 99 N -0.77 3.43 -0.07 1.40 5.36 -1.26 0.28 117.98 126.35 1pu3 s PHE 99 Ca 0.03 0.44 -0.06 0.00 -0.96 0.00 0.00 56.93 56.38 1pu3 s PHE 99 Cb -0.08 -2.23 -0.02 0.00 -0.34 0.00 0.00 43.02 40.35 1pu3 s PHE 99 CO 0.01 0.28 -0.12 0.28 -1.46 0.00 0.00 175.22 174.21 1pu3 n VAL 100 N 3.52 0.65 0.00 3.12 0.31 -0.46 -4.91 118.33 120.55 1pu3 n VAL 100 Ca -0.14 0.36 0.00 0.00 -0.01 0.00 0.00 64.34 64.54 1pu3 n VAL 100 Cb 0.52 -1.89 0.00 0.00 -0.91 0.00 0.00 33.84 31.56 1pu3 n VAL 100 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pu3 n GLY 101 N 1.58 -0.30 3.90 2.92 0.00 -1.19 -4.99 105.19 107.11 1pu3 n GLY 101 Ca -0.05 -0.96 -0.24 0.00 0.00 0.00 0.00 46.02 44.77 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 4.98 0.00 1.61 -7.23 -1.26 0.43 120.40 116.93 1pu3 s VAL 102 Ca 0.00 -0.95 0.00 0.00 -1.81 0.00 0.00 61.98 59.22 1pu3 s VAL 102 Cb 0.00 -3.61 0.00 0.00 0.56 0.00 0.00 36.38 33.33 1pu3 s VAL 102 CO 0.00 -0.19 0.00 0.61 -0.31 0.00 0.00 175.10 175.21 1pu3 n GLY 103 N -0.78 2.08 3.62 2.32 0.00 0.20 -4.87 105.19 107.76 1pu3 n GLY 103 Ca -0.08 -0.39 -0.09 0.00 0.00 0.00 0.00 46.02 45.46 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 -0.08 0.00 1.61 1.04 -1.26 -4.63 113.70 110.38 1pu3 s SER 104 Ca 0.00 -0.92 0.18 0.00 0.48 0.00 0.00 55.95 55.69 1pu3 s SER 104 Cb 0.00 0.61 0.14 0.00 0.10 0.00 0.00 66.02 66.87 1pu3 s SER 104 CO 0.00 -1.18 1.07 0.00 0.98 0.00 0.00 173.24 174.11