#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pus s LYS 2 N 0.00 4.53 -0.02 2.12 -0.14 -1.18 -5.00 119.74 120.04 1pus s LYS 2 Ca 0.00 1.78 -0.00 0.00 -1.36 0.00 0.00 55.97 56.39 1pus s LYS 2 Cb 0.00 -3.28 0.03 0.00 -1.68 0.00 0.00 37.83 32.90 1pus s LYS 2 CO 0.00 -0.04 0.03 0.15 -0.76 0.00 0.00 175.35 174.73 1pus s LYS 3 N -0.06 -0.04 -0.12 1.68 1.02 -1.26 -1.53 119.74 119.43 1pus s LYS 3 Ca 0.52 0.21 -0.04 0.00 0.02 0.00 0.00 55.97 56.67 1pus s LYS 3 Cb -0.30 -0.27 0.06 0.00 -0.52 0.00 0.00 37.83 36.79 1pus s LYS 3 CO 0.34 -0.18 0.24 -0.48 -0.92 0.00 0.00 175.35 174.35 1pus s LEU 4 N 1.17 -0.26 0.20 3.17 0.05 0.13 -4.92 118.68 118.22 1pus s LEU 4 Ca -0.08 0.53 0.04 0.00 0.05 0.00 0.00 54.13 54.68 1pus s LEU 4 Cb -0.13 0.61 -0.03 0.00 -2.05 0.00 0.00 46.19 44.59 1pus s LEU 4 CO -0.03 -0.24 0.27 -1.10 -0.55 0.00 0.00 176.35 174.70 1pus s GLN 5 N 2.39 3.27 -0.04 1.48 -0.21 -1.26 -3.54 119.66 121.75 1pus s GLN 5 Ca 0.02 -0.77 -0.04 0.00 0.02 0.00 0.00 55.36 54.59 1pus s GLN 5 Cb -0.12 -2.82 0.01 0.00 1.00 0.00 0.00 33.01 31.08 1pus s GLN 5 CO -0.08 0.47 0.11 0.96 -2.12 0.00 0.00 175.29 174.62 1pus s ILE 6 N -1.89 -0.01 -0.11 1.08 -0.00 -0.60 -3.86 121.20 115.81 1pus s ILE 6 Ca 0.33 0.02 0.02 0.00 -0.00 0.00 0.00 60.65 61.02 1pus s ILE 6 Cb -0.10 -0.16 0.01 0.00 -0.00 0.00 0.00 42.46 42.21 1pus s ILE 6 CO 0.27 0.01 -0.16 0.00 -0.00 0.00 0.00 174.94 175.06 1pus s ALA 7 N 0.17 1.72 0.08 2.27 0.00 -0.84 -2.62 121.76 122.53 1pus s ALA 7 Ca -0.01 -0.75 0.02 0.00 0.00 0.00 0.00 51.96 51.22 1pus s ALA 7 Cb -0.02 -0.83 -0.03 0.00 0.00 0.00 0.00 23.12 22.24 1pus s ALA 7 CO -0.00 -0.06 -0.07 0.54 0.00 0.00 0.00 175.76 176.17 1pus s VAL 8 N 0.95 0.64 -0.18 0.00 0.11 0.15 -3.71 120.40 118.36 1pus s VAL 8 Ca -0.07 -1.60 -0.08 0.00 -2.93 0.00 0.00 61.98 57.30 1pus s VAL 8 Cb -0.15 -1.26 0.07 0.00 -1.53 0.00 0.00 36.38 33.51 1pus s VAL 8 CO -0.01 -0.68 0.40 -0.83 -3.33 0.00 0.00 175.10 170.65 1pus s GLY 9 N -2.46 -0.32 -0.35 6.54 0.00 -1.25 0.12 107.32 109.60 1pus s GLY 9 Ca 0.03 1.48 -0.29 0.00 0.00 0.00 0.00 44.72 45.94 1pus s GLY 9 CO -0.03 1.94 1.63 -0.26 0.00 0.00 0.00 173.10 176.38 1pus s ILE 10 N 1.86 3.67 -0.11 0.90 -4.36 -0.96 -4.76 121.20 117.44 1pus s ILE 10 Ca -0.06 0.69 -0.29 0.00 -0.26 0.00 0.00 60.65 60.72 1pus s ILE 10 Cb -0.10 -3.87 -0.03 0.00 1.25 0.00 0.00 42.46 39.71 1pus s ILE 10 CO -0.12 -0.53 1.44 -0.63 0.24 0.00 0.00 174.94 175.34 1pus s ILE 11 N 6.10 3.95 -0.15 8.37 1.01 -1.26 -2.73 121.20 136.50 1pus s ILE 11 Ca 0.72 1.16 -0.26 0.00 0.00 0.00 0.00 60.65 62.26 1pus s ILE 11 Cb -0.19 -3.75 -0.01 0.00 0.01 0.00 0.00 42.46 38.51 1pus s ILE 11 CO 0.33 -0.10 0.88 -0.13 0.00 0.00 0.00 174.94 175.92 1pus s ARG 12 N 3.68 4.34 0.26 2.79 0.52 -1.24 -2.57 118.95 126.72 1pus s ARG 12 Ca 0.63 1.12 -0.04 0.00 -0.52 0.00 0.00 55.73 56.92 1pus s ARG 12 Cb -0.27 -3.56 0.06 0.00 0.52 0.00 0.00 34.95 31.70 1pus s ARG 12 CO 0.22 -0.31 0.23 -1.71 0.02 0.00 0.00 175.30 173.75 1pus n ASN 13 N 5.11 -1.18 0.06 0.23 5.15 0.51 -2.96 115.26 122.19 1pus n ASN 13 Ca 0.06 -0.66 0.06 0.00 -0.60 0.00 0.00 54.58 53.44 1pus n ASN 13 Cb 0.49 -0.21 0.30 0.00 -0.53 0.00 0.00 39.78 39.83 1pus n ASN 13 CO 0.00 0.00 0.00 1.21 1.40 0.00 0.00 177.26 179.87 1pus n GLU 14 N -2.18 0.07 0.00 1.20 4.07 -1.26 -4.45 120.64 118.08 1pus n GLU 14 Ca 0.03 0.46 0.00 0.00 -0.06 0.00 0.00 57.16 57.59 1pus n GLU 14 Cb 0.12 -1.68 0.00 0.00 -0.06 0.00 0.00 31.44 29.83 1pus n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.06 0.00 0.00 177.13 175.36 1pus n ASN 15 N -1.82 0.00 -0.25 4.31 5.15 -1.26 -5.04 115.26 116.36 1pus n ASN 15 Ca 0.01 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.99 1pus n ASN 15 Cb 0.09 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.34 1pus n ASN 15 CO 0.00 0.00 0.00 -0.46 1.40 0.00 0.00 177.26 178.20 1pus n ASN 16 N -0.77 0.00 -4.95 1.20 6.94 -1.26 -5.12 115.26 111.30 1pus n ASN 16 Ca 0.00 -1.15 -0.21 0.00 -0.02 0.00 0.00 54.58 53.20 1pus n ASN 16 Cb 0.00 -0.03 -0.02 0.00 -2.36 0.00 0.00 39.78 37.37 1pus n ASN 16 CO 0.00 0.00 0.00 -1.83 -1.03 0.00 0.00 177.26 174.40 1pus s GLU 17 N 0.00 3.34 0.01 -3.83 -1.05 -1.26 -4.15 118.70 111.75 1pus s GLU 17 Ca 0.00 -0.82 0.02 0.00 -0.15 0.00 0.00 54.97 54.01 1pus s GLU 17 Cb 0.00 -2.83 -0.01 0.00 -0.44 0.00 0.00 34.13 30.85 1pus s GLU 17 CO 0.00 0.40 -0.06 0.42 0.95 0.00 0.00 175.26 176.97 1pus s ILE 18 N -2.02 0.44 -0.14 1.83 1.01 0.37 0.19 121.20 122.89 1pus s ILE 18 Ca 0.34 -0.41 -0.17 0.00 0.00 0.00 0.00 60.65 60.41 1pus s ILE 18 Cb -0.09 -0.41 -0.04 0.00 0.01 0.00 0.00 42.46 41.93 1pus s ILE 18 CO 0.28 0.01 0.43 0.12 0.00 0.00 0.00 174.94 175.78 1pus s PHE 19 N -0.40 3.48 -0.00 3.97 2.19 -1.06 -2.28 117.98 123.88 1pus s PHE 19 Ca -0.01 0.80 0.05 0.00 0.33 0.00 0.00 56.93 58.10 1pus s PHE 19 Cb -0.04 -2.51 -0.01 0.00 -1.31 0.00 0.00 43.02 39.15 1pus s PHE 19 CO -0.00 0.16 -0.15 0.42 1.83 0.00 0.00 175.22 177.48 1pus s ILE 20 N 0.68 1.16 -0.32 3.12 1.01 -1.24 -4.22 121.20 121.38 1pus s ILE 20 Ca 0.23 -0.69 -0.29 0.00 0.00 0.00 0.00 60.65 59.91 1pus s ILE 20 Cb -0.15 -0.98 -0.01 0.00 0.01 0.00 0.00 42.46 41.34 1pus s ILE 20 CO 0.09 0.28 1.57 0.42 0.00 0.00 0.00 174.94 177.30 1pus s THR 21 N -0.42 3.74 -1.15 2.92 -4.23 0.58 -4.17 115.64 112.92 1pus s THR 21 Ca 0.05 0.79 -0.17 0.00 -1.18 0.00 0.00 61.69 61.18 1pus s THR 21 Cb -0.06 -3.90 0.11 0.00 1.34 0.00 0.00 72.50 70.00 1pus s THR 21 CO -0.00 -0.50 1.47 -0.60 -0.54 0.00 0.00 174.62 174.45 1pus s ARG 22 N 5.00 3.89 -0.44 3.99 3.52 -1.24 -0.31 118.95 133.36 1pus s ARG 22 Ca 0.69 -2.02 -0.02 0.00 -0.13 0.00 0.00 55.73 54.26 1pus s ARG 22 Cb -0.20 -5.23 0.02 0.00 -1.56 0.00 0.00 34.95 27.98 1pus s ARG 22 CO 0.31 -1.99 0.05 0.54 -0.81 0.00 0.00 175.30 173.41 1pus n ARG 23 N 7.17 -2.70 -1.82 5.12 5.12 -1.26 0.14 116.66 128.42 1pus n ARG 23 Ca 0.37 0.19 -0.16 0.00 -1.93 0.00 0.00 57.85 56.33 1pus n ARG 23 Cb 0.46 -4.73 -0.04 0.00 -1.16 0.00 0.00 32.46 26.99 1pus n ARG 23 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1pus n ALA 24 N -2.55 -0.33 -3.89 7.54 0.00 -1.26 -2.96 120.51 117.05 1pus n ALA 24 Ca -0.03 0.20 -0.25 0.00 0.00 0.00 0.00 53.44 53.36 1pus n ALA 24 Cb 0.53 -1.71 -0.00 0.00 0.00 0.00 0.00 19.45 18.27 1pus n ALA 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1pus n ALA 25 N -0.05 -1.96 -0.69 0.00 0.00 0.37 -4.44 120.51 113.74 1pus n ALA 25 Ca -0.17 -0.21 -0.02 0.00 0.00 0.00 0.00 53.44 53.04 1pus n ALA 25 Cb 0.57 -1.80 0.29 0.00 0.00 0.00 0.00 19.45 18.51 1pus n ALA 25 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 1pus n ASP 26 N -2.99 4.62 0.00 0.00 5.75 -1.16 -4.97 116.55 117.80 1pus n ASP 26 Ca -0.28 -2.96 0.00 0.00 -0.01 0.00 0.00 54.79 51.54 1pus n ASP 26 Cb 0.67 -0.70 0.00 0.00 -1.03 0.00 0.00 41.12 40.06 1pus n ASP 26 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1pus n ALA 27 N 0.11 0.00 -1.37 2.12 0.00 -1.26 -4.79 120.51 115.32 1pus n ALA 27 Ca 0.32 0.00 -0.35 0.00 0.00 0.00 0.00 53.44 53.40 1pus n ALA 27 Cb 1.19 0.00 0.10 0.00 0.00 0.00 0.00 19.45 20.74 1pus n ALA 27 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.50 179.08 1pus n HIS 28 N 0.00 1.17 -3.57 0.00 -0.00 -1.26 -3.10 115.22 108.45 1pus n HIS 28 Ca 0.00 0.40 -0.22 0.00 -0.00 0.00 0.00 57.72 57.90 1pus n HIS 28 Cb 0.00 -2.14 0.08 0.00 -0.00 0.00 0.00 29.99 27.93 1pus n HIS 28 CO 0.00 0.00 0.00 -1.33 -0.00 0.00 0.00 176.34 175.01 1pus n MET 29 N -2.30 -7.40 0.00 1.57 2.81 -1.26 -4.87 117.12 105.68 1pus n MET 29 Ca 0.14 0.82 0.09 0.00 -1.81 0.00 0.00 57.70 56.94 1pus n MET 29 Cb 0.49 -5.84 0.42 0.00 -0.71 0.00 0.00 33.22 27.58 1pus n MET 29 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1pus n ALA 30 N -4.73 1.89 0.75 3.04 0.00 -1.18 -2.73 120.51 117.55 1pus n ALA 30 Ca -0.08 -0.07 0.04 0.00 0.00 0.00 0.00 53.44 53.33 1pus n ALA 30 Cb 0.59 -1.30 0.15 0.00 0.00 0.00 0.00 19.45 18.89 1pus n ALA 30 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1pus n ASN 31 N -1.44 2.09 -0.89 0.00 5.03 -1.25 -3.79 115.26 115.01 1pus n ASN 31 Ca 0.06 -2.13 0.02 0.00 0.87 0.00 0.00 54.58 53.39 1pus n ASN 31 Cb 0.20 -0.33 0.21 0.00 -1.02 0.00 0.00 39.78 38.83 1pus n ASN 31 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72 1pus n LYS 32 N 0.35 1.99 -1.51 3.52 5.02 -0.61 -3.45 118.16 123.46 1pus n LYS 32 Ca 0.11 -3.05 -0.40 0.00 -2.02 0.00 0.00 58.31 52.95 1pus n LYS 32 Cb 0.39 -1.76 -0.12 0.00 -0.02 0.00 0.00 35.03 33.53 1pus n LYS 32 CO 0.00 0.00 0.00 -0.11 -0.52 0.00 0.00 177.40 176.77 1pus n LEU 33 N -1.02 0.89 0.00 -0.35 0.00 0.35 -3.91 117.00 112.95 1pus n LEU 33 Ca 0.26 -0.00 -0.10 0.00 0.00 0.00 0.00 56.01 56.17 1pus n LEU 33 Cb 0.91 -1.11 0.01 0.00 0.00 0.00 0.00 43.42 43.23 1pus n LEU 33 CO 0.13 -0.96 0.07 1.21 0.00 0.00 0.00 177.39 177.84 1pus n GLU 34 N 8.62 1.05 -4.58 1.96 2.13 0.58 -3.54 120.64 126.86 1pus n GLU 34 Ca 0.57 -1.44 -0.27 0.00 0.66 0.00 0.00 57.16 56.68 1pus n GLU 34 Cb 0.18 0.08 -0.11 0.00 0.27 0.00 0.00 31.44 31.86 1pus n GLU 34 CO 0.00 0.00 0.00 -0.06 -0.41 0.00 0.00 177.13 176.66 1pus s PHE 35 N -0.98 2.49 0.88 4.31 0.40 -1.26 -0.30 117.98 123.50 1pus s PHE 35 Ca 0.17 -0.61 -0.12 0.00 -0.60 0.00 0.00 56.93 55.77 1pus s PHE 35 Cb -0.01 -1.65 0.12 0.00 0.51 0.00 0.00 43.02 41.98 1pus s PHE 35 CO 0.11 0.49 1.13 -1.25 0.70 0.00 0.00 175.22 176.40 1pus s PRO 36 N -3.68 1.43 0.00 0.24 0.04 -1.26 -4.80 135.00 126.97 1pus s PRO 36 Ca 0.34 0.36 0.00 0.00 0.04 0.00 0.00 61.00 61.74 1pus s PRO 36 Cb 0.07 -1.87 0.00 0.00 0.04 0.00 0.00 34.50 32.75 1pus s PRO 36 CO 0.18 -2.01 0.00 0.41 0.04 0.00 0.00 177.00 175.61 1pus n GLY 37 N -2.28 0.82 3.27 0.56 0.00 -1.24 -3.90 105.19 102.41 1pus n GLY 37 Ca 0.07 -0.80 -0.30 0.00 0.00 0.00 0.00 46.02 44.99 1pus n GLY 37 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1pus s GLY 38 N -1.68 1.19 0.00 -0.02 0.00 -1.26 -1.98 107.32 103.57 1pus s GLY 38 Ca 0.00 -1.02 0.00 0.00 0.00 0.00 0.00 44.72 43.70 1pus s GLY 38 CO 0.00 -0.79 0.00 1.17 0.00 0.00 0.00 173.10 173.48 1pus n LYS 39 N 2.61 0.00 -0.29 2.90 4.81 -1.26 -4.95 118.16 121.98 1pus n LYS 39 Ca -0.16 0.00 0.08 0.00 -0.87 0.00 0.00 58.31 57.36 1pus n LYS 39 Cb 0.52 -0.65 0.20 0.00 0.02 0.00 0.00 35.03 35.12 1pus n LYS 39 CO 0.00 0.00 0.00 0.97 1.17 0.00 0.00 177.40 179.54 1pus h ILE 40 N 0.00 0.21 0.00 3.15 2.10 -1.83 -2.98 117.51 118.16 1pus h ILE 40 Ca 0.00 -0.02 0.00 0.00 1.08 0.00 0.00 64.86 65.92 1pus h ILE 40 Cb 0.00 0.14 0.00 0.00 -1.09 0.00 0.00 36.82 35.87 1pus h ILE 40 CO 0.00 0.01 0.00 -1.84 -1.08 0.00 0.00 178.15 175.24 1pus n GLU 41 N -5.42 0.00 0.00 2.19 0.28 -1.25 -4.37 120.64 112.07 1pus n GLU 41 Ca 0.17 0.34 0.00 0.00 -0.16 0.00 0.00 57.16 57.51 1pus n GLU 41 Cb 0.56 -0.61 0.00 0.00 1.43 0.00 0.00 31.44 32.82 1pus n GLU 41 CO 0.00 0.00 0.00 -1.33 -0.16 0.00 0.00 177.13 175.64 1pus n MET 42 N -1.21 0.00 -0.36 3.44 2.81 -1.13 -3.15 117.12 117.53 1pus n MET 42 Ca 0.00 0.00 -0.01 0.00 -1.81 0.00 0.00 57.70 55.88 1pus n MET 42 Cb 0.00 0.00 -0.01 0.00 -0.71 0.00 0.00 33.22 32.50 1pus n MET 42 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1pus n GLY 43 N 0.00 0.27 0.00 3.03 0.00 -1.26 -5.13 105.19 102.10 1pus n GLY 43 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1pus n GLY 43 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1pus n GLU 44 N 0.00 1.34 -4.08 1.61 2.13 -1.19 -5.08 120.64 115.38 1pus n GLU 44 Ca -0.03 0.00 -0.28 0.00 0.66 0.00 0.00 57.16 57.51 1pus n GLU 44 Cb 0.28 0.00 -0.06 0.00 0.27 0.00 0.00 31.44 31.93 1pus n GLU 44 CO 0.00 0.00 0.00 0.99 -0.41 0.00 0.00 177.13 177.71 1pus s THR 45 N 0.00 4.44 0.61 6.31 2.01 -1.26 -4.81 115.64 122.94 1pus s THR 45 Ca 0.00 -0.99 0.26 0.00 0.31 0.00 0.00 61.69 61.27 1pus s THR 45 Cb 0.00 -3.22 0.36 0.00 0.01 0.00 0.00 72.50 69.65 1pus s THR 45 CO 0.00 -0.02 1.47 1.55 -0.69 0.00 0.00 174.62 176.93 1pus h PRO 46 N 2.76 0.00 0.00 4.92 0.13 -1.99 1.43 132.00 139.26 1pus h PRO 46 Ca -0.47 0.00 -0.41 0.00 -0.87 0.00 0.00 66.00 64.24 1pus h PRO 46 Cb 1.19 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.25 1pus h PRO 46 CO 0.64 0.00 -2.41 0.39 -0.23 0.00 0.00 178.00 176.38 1pus n GLU 47 N -3.30 0.56 0.00 0.86 -0.58 -1.26 -4.48 120.64 112.44 1pus n GLU 47 Ca 0.17 0.21 0.15 0.00 -0.42 0.00 0.00 57.16 57.27 1pus n GLU 47 Cb 1.21 -1.43 0.75 0.00 -0.57 0.00 0.00 31.44 31.41 1pus n GLU 47 CO 0.00 0.00 0.00 1.04 -0.48 0.00 0.00 177.13 177.69 1pus n GLN 48 N -3.89 0.50 0.30 3.49 1.13 -0.50 -3.15 117.38 115.26 1pus n GLN 48 Ca -0.48 -0.03 -0.15 0.00 -1.94 0.00 0.00 57.00 54.40 1pus n GLN 48 Cb 0.88 -1.50 -0.08 0.00 0.11 0.00 0.00 30.24 29.66 1pus n GLN 48 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1pus h ALA 49 N 3.49 -0.78 0.09 -1.58 0.00 0.17 -2.19 119.26 118.47 1pus h ALA 49 Ca 0.00 -0.20 -0.14 0.00 0.00 0.00 0.00 54.91 54.56 1pus h ALA 49 Cb 0.28 0.30 0.02 0.00 0.00 0.00 0.00 17.79 18.38 1pus h ALA 49 CO 0.00 -0.82 -0.62 -0.24 0.00 0.00 0.00 179.25 177.57 1pus h VAL 50 N -1.02 1.55 -1.00 0.00 3.04 -1.79 -2.66 116.25 114.38 1pus h VAL 50 Ca -0.08 -2.41 0.21 0.00 -1.01 0.00 0.00 66.70 63.41 1pus h VAL 50 Cb 0.66 3.13 -0.10 0.00 -2.01 0.00 0.00 31.29 32.96 1pus h VAL 50 CO 0.13 0.67 0.62 0.58 -1.01 0.00 0.00 177.57 178.56 1pus h VAL 51 N -0.44 0.65 0.01 1.51 2.07 -1.67 1.55 116.25 119.93 1pus h VAL 51 Ca -0.10 -0.21 -0.00 0.00 0.82 0.00 0.00 66.70 67.21 1pus h VAL 51 Cb 1.46 -0.02 0.00 0.00 -1.52 0.00 0.00 31.29 31.21 1pus h VAL 51 CO 0.12 0.11 -0.01 0.03 0.02 0.00 0.00 177.57 177.84 1pus h ARG 52 N 0.61 -0.02 0.00 1.57 2.47 -1.49 -3.30 114.38 114.23 1pus h ARG 52 Ca 0.57 0.00 -0.02 0.00 -1.26 0.00 0.00 59.98 59.28 1pus h ARG 52 Cb 1.10 0.00 -0.00 0.00 -1.65 0.00 0.00 29.97 29.43 1pus h ARG 52 CO -0.34 0.74 -0.07 1.49 0.56 0.00 0.00 179.97 182.34 1pus h GLU 53 N -0.95 0.00 -0.70 0.04 4.57 -1.02 -2.57 114.58 113.95 1pus h GLU 53 Ca -0.00 0.00 0.10 0.00 -1.18 0.00 0.00 59.36 58.28 1pus h GLU 53 Cb 0.76 0.00 -0.08 0.00 -0.16 0.00 0.00 28.75 29.28 1pus h GLU 53 CO 0.00 0.07 0.32 1.25 -1.18 0.00 0.00 179.01 179.48 1pus h LEU 54 N 0.00 0.39 -1.66 1.64 5.85 0.21 0.58 115.31 122.33 1pus h LEU 54 Ca -0.00 0.07 -0.01 0.00 0.84 0.00 0.00 57.88 58.78 1pus h LEU 54 Cb 0.24 0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.27 1pus h LEU 54 CO 0.01 0.21 0.13 -0.61 -0.34 0.00 0.00 178.44 177.84 1pus h GLN 55 N 0.54 0.35 0.00 1.25 5.75 -1.59 1.16 115.11 122.57 1pus h GLN 55 Ca 0.35 -0.03 -0.07 0.00 -0.15 0.00 0.00 58.65 58.75 1pus h GLN 55 Cb 0.42 -0.07 -0.01 0.00 1.07 0.00 0.00 27.48 28.88 1pus h GLN 55 CO -0.30 0.28 -0.34 1.49 -2.65 0.00 0.00 178.83 177.30 1pus h GLU 56 N 0.36 0.00 -0.25 1.69 4.22 -0.19 0.71 114.58 121.12 1pus h GLU 56 Ca 0.09 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.53 1pus h GLU 56 Cb 0.03 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.28 1pus h GLU 56 CO -0.01 0.34 0.00 0.39 -2.18 0.00 0.00 179.01 177.55 1pus n GLU 57 N -3.26 1.97 0.00 1.92 4.71 0.15 0.22 120.64 126.35 1pus n GLU 57 Ca 0.02 -1.81 0.00 0.00 -0.01 0.00 0.00 57.16 55.36 1pus n GLU 57 Cb 0.61 -1.31 0.00 0.00 -1.01 0.00 0.00 31.44 29.73 1pus n GLU 57 CO 0.00 0.00 0.00 0.28 0.09 0.00 0.00 177.13 177.50 1pus n VAL 58 N 0.80 0.00 0.00 2.62 0.31 0.38 -4.25 118.33 118.19 1pus n VAL 58 Ca 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.45 1pus n VAL 58 Cb 0.42 -0.42 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 1pus n VAL 58 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pus n GLY 59 N 1.98 0.38 2.87 2.92 0.00 0.25 0.64 105.19 114.23 1pus n GLY 59 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.80 1pus n GLY 59 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1pus n ILE 60 N 0.00 0.00 -3.76 -0.61 -5.35 -1.26 -4.84 119.36 103.54 1pus n ILE 60 Ca 0.00 -0.66 -0.35 0.00 -0.27 0.00 0.00 62.75 61.47 1pus n ILE 60 Cb 0.00 -1.53 -0.10 0.00 -1.74 0.00 0.00 39.64 36.27 1pus n ILE 60 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 1pus s THR 61 N -3.05 3.55 0.07 7.28 -4.23 -1.26 -4.96 115.64 113.03 1pus s THR 61 Ca 0.57 -3.23 0.05 0.00 -1.18 0.00 0.00 61.69 57.89 1pus s THR 61 Cb -0.02 -3.32 -0.04 0.00 1.34 0.00 0.00 72.50 70.46 1pus s THR 61 CO 0.40 -0.90 -0.06 -2.16 -0.54 0.00 0.00 174.62 171.36 1pus s PRO 62 N -0.37 2.39 -1.24 3.99 0.04 -1.26 -3.31 135.00 135.23 1pus s PRO 62 Ca 0.19 -0.87 -0.20 0.00 0.04 0.00 0.00 61.00 60.15 1pus s PRO 62 Cb -0.19 -2.44 -0.01 0.00 0.04 0.00 0.00 34.50 31.90 1pus s PRO 62 CO -0.05 0.55 1.85 1.04 0.04 0.00 0.00 177.00 180.43 1pus n GLN 63 N 0.95 2.36 -4.73 4.56 6.02 0.69 -4.85 117.38 122.39 1pus n GLN 63 Ca -0.13 -2.84 -0.30 0.00 -0.01 0.00 0.00 57.00 53.71 1pus n GLN 63 Cb 0.52 -3.61 -0.17 0.00 1.02 0.00 0.00 30.24 28.01 1pus n GLN 63 CO 0.00 0.00 0.00 -1.58 -1.01 0.00 0.00 177.06 174.47 1pus s HIS 64 N 7.69 2.28 -0.14 1.08 2.46 -1.25 0.36 115.29 127.77 1pus s HIS 64 Ca 0.61 -1.04 -0.34 0.00 0.47 0.00 0.00 55.06 54.76 1pus s HIS 64 Cb 0.02 -1.58 0.15 0.00 -0.13 0.00 0.00 32.58 31.04 1pus s HIS 64 CO 0.11 -0.48 1.42 0.12 -2.47 0.00 0.00 174.74 173.44 1pus s PHE 65 N 0.74 -0.01 0.01 3.88 5.36 -1.25 -4.94 117.98 121.77 1pus s PHE 65 Ca -0.11 -0.00 0.00 0.00 -0.96 0.00 0.00 56.93 55.86 1pus s PHE 65 Cb -0.16 0.50 0.00 0.00 -0.34 0.00 0.00 43.02 43.02 1pus s PHE 65 CO 0.02 -0.02 0.00 0.45 -1.46 0.00 0.00 175.22 174.20 1pus n SER 66 N -0.38 -0.20 -3.88 6.13 2.88 -1.26 -3.91 113.62 113.00 1pus n SER 66 Ca -0.06 0.02 -0.19 0.00 -1.33 0.00 0.00 58.87 57.31 1pus n SER 66 Cb 0.62 -0.10 -0.16 0.00 -0.75 0.00 0.00 64.21 63.82 1pus n SER 66 CO 0.00 0.00 0.00 -1.48 -1.23 0.00 0.00 175.04 172.33 1pus s LEU 67 N -2.88 1.35 0.04 2.46 2.34 -1.26 -0.33 118.68 120.39 1pus s LEU 67 Ca 0.00 -0.09 -0.17 0.00 0.06 0.00 0.00 54.13 53.93 1pus s LEU 67 Cb 0.00 -0.36 -0.26 0.00 -0.56 0.00 0.00 46.19 45.01 1pus s LEU 67 CO 0.00 -0.06 1.11 2.19 -1.06 0.00 0.00 176.35 178.53 1pus h PHE 68 N 7.08 0.88 -1.43 3.48 -0.00 -1.58 -3.42 116.94 121.95 1pus h PHE 68 Ca -0.39 -0.51 0.13 0.00 -0.00 0.00 0.00 57.97 57.19 1pus h PHE 68 Cb 1.15 -0.09 -0.28 0.00 -0.00 0.00 0.00 35.95 36.73 1pus h PHE 68 CO 0.49 1.35 0.48 -1.21 -0.00 0.00 0.00 178.31 179.43 1pus s GLU 69 N -3.10 0.31 -0.11 6.09 2.02 -1.21 -5.03 118.70 117.66 1pus s GLU 69 Ca -0.11 0.52 0.01 0.00 0.02 0.00 0.00 54.97 55.40 1pus s GLU 69 Cb 0.05 0.08 -0.02 0.00 0.10 0.00 0.00 34.13 34.34 1pus s GLU 69 CO 0.89 -0.06 -0.13 -1.59 0.02 0.00 0.00 175.26 174.39 1pus s LYS 70 N 1.13 3.20 -0.12 1.61 0.00 -1.26 -3.11 119.74 121.19 1pus s LYS 70 Ca -0.07 -0.69 -0.01 0.00 0.00 0.00 0.00 55.97 55.21 1pus s LYS 70 Cb -0.04 -2.58 -0.02 0.00 0.00 0.00 0.00 37.83 35.19 1pus s LYS 70 CO -0.13 0.30 -0.10 -1.17 0.00 0.00 0.00 175.35 174.26 1pus s LEU 71 N 0.11 2.95 -0.23 2.77 2.96 0.93 -4.97 118.68 123.19 1pus s LEU 71 Ca -0.06 -0.20 0.01 0.00 -0.22 0.00 0.00 54.13 53.66 1pus s LEU 71 Cb -0.15 -1.67 0.06 0.00 0.50 0.00 0.00 46.19 44.93 1pus s LEU 71 CO 0.05 0.22 -0.08 -0.70 -1.32 0.00 0.00 176.35 174.52 1pus s GLU 72 N 0.03 1.87 0.03 1.98 2.12 -1.26 -0.14 118.70 123.33 1pus s GLU 72 Ca -0.03 -1.05 -0.02 0.00 0.36 0.00 0.00 54.97 54.23 1pus s GLU 72 Cb -0.14 -2.63 -0.02 0.00 0.26 0.00 0.00 34.13 31.59 1pus s GLU 72 CO 0.04 -0.56 0.00 1.52 -0.54 0.00 0.00 175.26 175.73 1pus s TYR 73 N 1.32 0.29 -0.05 5.30 1.13 -1.18 -4.99 117.35 119.16 1pus s TYR 73 Ca -0.06 -0.62 0.05 0.00 -1.41 0.00 0.00 57.07 55.03 1pus s TYR 73 Cb -0.19 -0.22 -0.02 0.00 -1.10 0.00 0.00 41.96 40.44 1pus s TYR 73 CO -0.06 -0.27 -0.18 -1.83 -2.51 0.00 0.00 175.55 170.69 1pus s GLU 74 N -2.20 2.51 0.43 -3.49 -1.05 -1.26 -2.65 118.70 110.98 1pus s GLU 74 Ca -0.09 -0.78 0.00 0.00 -0.15 0.00 0.00 54.97 53.96 1pus s GLU 74 Cb -0.04 -2.30 -0.01 0.00 -0.44 0.00 0.00 34.13 31.34 1pus s GLU 74 CO -0.03 0.54 0.65 -0.06 0.95 0.00 0.00 175.26 177.30 1pus s PHE 75 N -0.52 3.30 -0.72 4.83 0.08 0.36 -4.93 117.98 120.38 1pus s PHE 75 Ca 0.07 0.28 -0.17 0.00 0.12 0.00 0.00 56.93 57.23 1pus s PHE 75 Cb -0.11 -2.22 -0.17 0.00 -0.57 0.00 0.00 43.02 39.95 1pus s PHE 75 CO 0.01 -0.25 1.84 -0.35 -0.10 0.00 0.00 175.22 176.38 1pus n PRO 76 N -2.02 0.12 -0.56 0.24 -0.04 -1.26 0.28 135.00 131.76 1pus n PRO 76 Ca -0.00 -0.94 0.00 0.00 -0.04 0.00 0.00 63.50 62.51 1pus n PRO 76 Cb 0.57 -2.81 0.00 0.00 -0.04 0.00 0.00 33.50 31.22 1pus n PRO 76 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1pus n ASP 77 N 14.16 -1.69 -3.57 3.54 -0.08 -1.26 -5.03 116.55 122.62 1pus n ASP 77 Ca 0.32 0.00 -0.29 0.00 -1.51 0.00 0.00 54.79 53.31 1pus n ASP 77 Cb 0.44 -0.28 -0.14 0.00 2.34 0.00 0.00 41.12 43.48 1pus n ASP 77 CO 0.00 0.00 0.00 -0.60 0.12 0.00 0.00 177.20 176.72 1pus s ARG 78 N -0.66 0.50 -0.29 -0.67 3.52 0.14 -3.10 118.95 118.40 1pus s ARG 78 Ca 0.00 -1.01 -0.29 0.00 -0.13 0.00 0.00 55.73 54.31 1pus s ARG 78 Cb 0.00 -1.48 0.01 0.00 -1.56 0.00 0.00 34.95 31.92 1pus s ARG 78 CO 0.00 -1.08 1.05 -1.58 -0.81 0.00 0.00 175.30 172.88 1pus s HIS 79 N 1.54 3.22 -0.09 5.12 5.65 -0.58 0.13 115.29 130.28 1pus s HIS 79 Ca 0.13 1.27 0.02 0.00 0.25 0.00 0.00 55.06 56.73 1pus s HIS 79 Cb -0.19 -3.53 0.01 0.00 -1.18 0.00 0.00 32.58 27.69 1pus s HIS 79 CO -0.20 -0.66 -0.16 0.96 -0.65 0.00 0.00 174.74 174.03 1pus s ILE 80 N 3.46 1.49 -0.30 0.89 -4.36 -1.08 0.18 121.20 121.49 1pus s ILE 80 Ca 0.44 -0.67 -0.13 0.00 -0.26 0.00 0.00 60.65 60.03 1pus s ILE 80 Cb -0.13 -1.34 -0.04 0.00 1.25 0.00 0.00 42.46 42.20 1pus s ILE 80 CO 0.12 0.44 0.28 0.42 0.24 0.00 0.00 174.94 176.43 1pus s THR 81 N 0.70 5.24 -0.35 8.37 -4.23 -1.23 -3.12 115.64 121.02 1pus s THR 81 Ca -0.13 0.21 -0.12 0.00 -1.18 0.00 0.00 61.69 60.47 1pus s THR 81 Cb -0.16 -3.65 -0.00 0.00 1.34 0.00 0.00 72.50 70.03 1pus s THR 81 CO 0.03 0.13 0.23 -0.76 -0.54 0.00 0.00 174.62 173.71 1pus s LEU 82 N 1.89 4.58 -0.18 4.79 1.43 0.81 -1.56 118.68 130.43 1pus s LEU 82 Ca 0.10 -0.62 -0.01 0.00 -1.03 0.00 0.00 54.13 52.57 1pus s LEU 82 Cb -0.16 -2.10 0.00 0.00 0.03 0.00 0.00 46.19 43.96 1pus s LEU 82 CO 0.11 -0.29 -0.14 0.26 0.23 0.00 0.00 176.35 176.52 1pus s TRP 83 N 1.67 2.83 -0.31 0.29 0.52 -1.08 -0.05 118.94 122.80 1pus s TRP 83 Ca 0.05 -1.18 -0.05 0.00 0.02 0.00 0.00 56.10 54.94 1pus s TRP 83 Cb -0.18 -1.95 0.03 0.00 -1.15 0.00 0.00 33.47 30.22 1pus s TRP 83 CO 0.09 -0.58 0.06 -0.06 0.02 0.00 0.00 176.95 176.48 1pus s PHE 84 N 1.11 3.22 -0.06 -1.98 0.40 -1.18 0.31 117.98 119.80 1pus s PHE 84 Ca 0.00 -1.44 -0.14 0.00 -0.60 0.00 0.00 56.93 54.75 1pus s PHE 84 Cb -0.14 -2.22 -0.05 0.00 0.51 0.00 0.00 43.02 41.12 1pus s PHE 84 CO -0.04 -0.72 0.37 -1.58 0.70 0.00 0.00 175.22 173.95 1pus s TRP 85 N 1.38 3.63 -0.60 0.36 0.52 0.32 -1.70 118.94 122.86 1pus s TRP 85 Ca -0.01 0.86 -0.23 0.00 0.02 0.00 0.00 56.10 56.74 1pus s TRP 85 Cb -0.19 -2.31 0.06 0.00 -1.15 0.00 0.00 33.47 29.88 1pus s TRP 85 CO 0.01 0.50 0.91 -1.17 0.02 0.00 0.00 176.95 177.22 1pus s LEU 86 N -0.51 4.38 0.29 2.99 2.96 0.55 -2.26 118.68 127.06 1pus s LEU 86 Ca 0.22 -0.75 -0.22 0.00 -0.22 0.00 0.00 54.13 53.16 1pus s LEU 86 Cb -0.15 -2.58 -0.09 0.00 0.50 0.00 0.00 46.19 43.87 1pus s LEU 86 CO 0.10 -1.28 0.83 -0.69 -1.32 0.00 0.00 176.35 173.99 1pus s VAL 87 N 3.80 4.43 -0.06 1.68 1.01 -1.11 -3.76 120.40 126.39 1pus s VAL 87 Ca 0.24 1.47 0.10 0.00 0.00 0.00 0.00 61.98 63.79 1pus s VAL 87 Cb -0.16 -3.87 -0.14 0.00 0.00 0.00 0.00 36.38 32.22 1pus s VAL 87 CO 0.14 0.09 0.12 1.21 0.00 0.00 0.00 175.10 176.66 1pus n GLU 88 N 0.43 1.50 -3.57 2.72 2.13 -0.28 -3.70 120.64 119.87 1pus n GLU 88 Ca 0.01 -0.04 -0.09 0.00 0.66 0.00 0.00 57.16 57.69 1pus n GLU 88 Cb 0.51 -1.25 -0.02 0.00 0.27 0.00 0.00 31.44 30.95 1pus n GLU 88 CO 0.00 0.00 0.00 0.50 -0.41 0.00 0.00 177.13 177.22 1pus s ARG 89 N -2.45 1.25 -0.26 5.31 6.06 0.16 -4.60 118.95 124.40 1pus s ARG 89 Ca -0.04 -0.55 -0.09 0.00 -2.50 0.00 0.00 55.73 52.54 1pus s ARG 89 Cb 0.05 0.51 0.11 0.00 0.06 0.00 0.00 34.95 35.68 1pus s ARG 89 CO 0.42 -0.56 0.57 1.67 -2.50 0.00 0.00 175.30 174.91 1pus s TRP 90 N -3.55 -1.14 0.53 5.12 -2.14 -1.15 -0.22 118.94 116.38 1pus s TRP 90 Ca 0.06 2.04 -0.17 0.00 2.66 0.00 0.00 56.10 60.69 1pus s TRP 90 Cb -0.02 0.63 -0.07 0.00 -3.10 0.00 0.00 33.47 30.91 1pus s TRP 90 CO -0.06 -0.60 1.01 -2.00 -2.66 0.00 0.00 176.95 172.65 1pus s GLU 91 N 2.72 3.76 6.19 3.25 2.12 -1.21 -4.80 118.70 130.72 1pus s GLU 91 Ca -0.05 1.11 0.00 0.00 0.36 0.00 0.00 54.97 56.39 1pus s GLU 91 Cb -0.12 -2.10 0.00 0.00 0.26 0.00 0.00 34.13 32.17 1pus s GLU 91 CO -0.17 -0.44 0.00 0.41 -0.54 0.00 0.00 175.26 174.52 1pus n GLY 92 N -1.11 3.84 3.06 -1.50 0.00 -1.26 -4.61 105.19 103.61 1pus n GLY 92 Ca 0.08 0.17 -0.15 0.00 0.00 0.00 0.00 46.02 46.12 1pus n GLY 92 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1pus s GLU 93 N 0.00 0.57 0.01 1.61 2.12 -1.26 -5.13 118.70 116.62 1pus s GLU 93 Ca 0.00 -0.66 -0.30 0.00 0.36 0.00 0.00 54.97 54.37 1pus s GLU 93 Cb 0.00 -0.42 -0.04 0.00 0.26 0.00 0.00 34.13 33.92 1pus s GLU 93 CO 0.00 0.09 1.12 -2.14 -0.54 0.00 0.00 175.26 173.79 1pus s PRO 94 N -1.26 4.45 0.27 4.30 0.02 -1.26 -4.61 135.00 136.91 1pus s PRO 94 Ca -0.06 1.62 0.00 0.00 0.02 0.00 0.00 61.00 62.58 1pus s PRO 94 Cb -0.08 -3.44 0.00 0.00 0.02 0.00 0.00 34.50 31.00 1pus s PRO 94 CO 0.01 -0.24 0.00 -2.67 -0.33 0.00 0.00 177.00 173.77 1pus n TRP 95 N 4.24 -2.26 0.00 6.54 4.27 -0.02 -4.92 117.44 125.29 1pus n TRP 95 Ca 0.08 0.40 0.00 0.00 -3.89 0.00 0.00 57.50 54.09 1pus n TRP 95 Cb 0.48 0.52 0.00 0.00 -1.36 0.00 0.00 31.31 30.95 1pus n TRP 95 CO 0.00 0.00 0.00 0.41 -2.29 0.00 0.00 177.69 175.81 1pus n GLY 96 N 1.76 0.37 0.00 -1.67 0.00 0.21 -3.68 105.19 102.17 1pus n GLY 96 Ca 0.00 0.66 0.00 0.00 0.00 0.00 0.00 46.02 46.68 1pus n GLY 96 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1pus n LYS 97 N 0.00 0.00 0.08 1.61 0.00 0.59 -4.58 118.16 115.86 1pus n LYS 97 Ca 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 58.31 58.29 1pus n LYS 97 Cb 0.00 0.00 0.24 0.00 0.00 0.00 0.00 35.03 35.27 1pus n LYS 97 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.40 178.33 1pus h GLU 98 N 0.00 0.30 -0.59 1.64 4.39 -1.68 -3.48 114.58 115.16 1pus h GLU 98 Ca 0.00 -0.12 -0.01 0.00 0.34 0.00 0.00 59.36 59.57 1pus h GLU 98 Cb 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 28.64 1pus h GLU 98 CO 0.00 0.60 -0.01 0.41 -1.16 0.00 0.00 179.01 178.85 1pus n GLY 99 N -0.32 0.65 2.48 -3.84 0.00 -1.26 -5.04 105.19 97.86 1pus n GLY 99 Ca -0.01 -0.76 -0.29 0.00 0.00 0.00 0.00 46.02 44.96 1pus n GLY 99 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1pus s GLN 100 N -4.53 0.48 0.18 1.61 -0.21 -1.26 -4.80 119.66 111.12 1pus s GLN 100 Ca 0.01 -1.16 -0.31 0.00 0.02 0.00 0.00 55.36 53.91 1pus s GLN 100 Cb -0.00 -1.26 -0.17 0.00 1.00 0.00 0.00 33.01 32.58 1pus s GLN 100 CO 0.01 -1.17 0.83 -2.30 -2.12 0.00 0.00 175.29 170.53 1pus n PRO 101 N 4.28 0.50 -4.40 2.91 -0.02 -1.26 -4.60 135.00 132.41 1pus n PRO 101 Ca 0.09 0.18 -0.22 0.00 -2.02 0.00 0.00 63.50 61.53 1pus n PRO 101 Cb 0.38 -1.43 -0.08 0.00 -0.02 0.00 0.00 33.50 32.35 1pus n PRO 101 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 1pus s GLY 102 N -0.56 2.36 0.05 -1.23 0.00 -1.26 -3.65 107.32 103.03 1pus s GLY 102 Ca 0.69 -1.61 -0.07 0.00 0.00 0.00 0.00 44.72 43.73 1pus s GLY 102 CO 0.56 -1.67 0.13 1.85 0.00 0.00 0.00 173.10 173.97 1pus s GLU 103 N -3.69 0.69 -0.53 2.90 -6.30 -1.26 -4.99 118.70 105.52 1pus s GLU 103 Ca 0.32 -0.85 -0.28 0.00 -2.50 0.00 0.00 54.97 51.66 1pus s GLU 103 Cb 0.03 0.27 0.02 0.00 0.00 0.00 0.00 34.13 34.46 1pus s GLU 103 CO 0.19 -0.19 1.28 -1.58 0.02 0.00 0.00 175.26 174.98 1pus s TRP 104 N -3.13 2.52 0.32 5.30 0.51 -1.26 -3.73 118.94 119.47 1pus s TRP 104 Ca -0.01 0.53 0.10 0.00 -2.12 0.00 0.00 56.10 54.61 1pus s TRP 104 Cb 0.02 -4.44 -0.06 0.00 -0.81 0.00 0.00 33.47 28.18 1pus s TRP 104 CO -0.07 -1.70 -0.12 0.00 -0.51 0.00 0.00 176.95 174.54 1pus s MET 105 N 5.02 1.80 -0.33 4.98 0.23 -0.96 -4.90 119.30 125.13 1pus s MET 105 Ca 0.49 -1.86 -0.29 0.00 -1.03 0.00 0.00 55.69 53.00 1pus s MET 105 Cb -0.09 -1.75 0.01 0.00 -1.53 0.00 0.00 34.83 31.47 1pus s MET 105 CO 0.28 0.21 1.19 -1.54 -2.03 0.00 0.00 175.02 173.13 1pus s SER 106 N -3.58 6.77 0.30 -1.18 1.04 -1.26 0.14 113.70 115.92 1pus s SER 106 Ca 0.32 1.06 0.14 0.00 0.48 0.00 0.00 55.95 57.94 1pus s SER 106 Cb -0.00 -2.54 0.41 0.00 0.10 0.00 0.00 66.02 63.98 1pus s SER 106 CO 0.16 -1.02 1.62 0.25 0.98 0.00 0.00 173.24 175.23 1pus h LEU 107 N 10.61 0.00 -1.96 2.42 7.12 -1.83 -3.08 115.31 128.59 1pus h LEU 107 Ca -0.23 0.00 0.05 0.00 0.13 0.00 0.00 57.88 57.83 1pus h LEU 107 Cb 1.08 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 41.20 1pus h LEU 107 CO 1.04 0.55 0.39 1.62 -0.13 0.00 0.00 178.44 181.92 1pus h VAL 108 N 0.00 0.18 -0.91 1.05 3.04 -1.90 -0.69 116.25 117.00 1pus h VAL 108 Ca -0.01 0.00 -0.53 0.00 -1.01 0.00 0.00 66.70 65.16 1pus h VAL 108 Cb 1.10 0.65 -0.42 0.00 -2.01 0.00 0.00 31.29 30.61 1pus h VAL 108 CO 0.07 0.00 -0.84 0.61 -1.01 0.00 0.00 177.57 176.41 1pus n GLY 109 N -1.35 5.77 3.75 3.17 0.00 -1.16 -4.94 105.19 110.43 1pus n GLY 109 Ca 0.02 -2.52 -0.38 0.00 0.00 0.00 0.00 46.02 43.15 1pus n GLY 109 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1pus s LEU 110 N -3.59 3.82 -0.07 0.99 2.96 -0.27 -5.02 118.68 117.50 1pus s LEU 110 Ca 0.48 2.63 0.04 0.00 -0.22 0.00 0.00 54.13 57.06 1pus s LEU 110 Cb 0.40 -4.35 0.00 0.00 0.50 0.00 0.00 46.19 42.75 1pus s LEU 110 CO -0.02 -1.52 -0.20 0.20 -1.32 0.00 0.00 176.35 173.49 1pus s ASN 111 N -1.15 2.61 0.27 3.68 -0.87 -1.26 -4.93 114.94 113.29 1pus s ASN 111 Ca 0.72 -0.45 0.25 0.00 -1.57 0.00 0.00 52.86 51.81 1pus s ASN 111 Cb -0.37 -1.01 0.96 0.00 -0.02 0.00 0.00 41.25 40.82 1pus s ASN 111 CO 0.43 0.15 1.75 0.00 -2.57 0.00 0.00 177.10 176.85 1pus h ALA 112 N 6.55 1.00 0.01 0.60 0.00 -1.95 -2.94 119.26 122.52 1pus h ALA 112 Ca -0.27 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.62 1pus h ALA 112 Cb 1.20 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.00 1pus h ALA 112 CO 0.47 0.00 -0.09 0.22 0.00 0.00 0.00 179.25 179.85 1pus h ASP 113 N 0.00 0.06 0.08 0.00 3.58 -1.94 -3.34 116.42 114.86 1pus h ASP 113 Ca 0.00 -0.93 -0.08 0.00 0.42 0.00 0.00 57.03 56.44 1pus h ASP 113 Cb 0.47 -0.02 -0.01 0.00 1.72 0.00 0.00 39.33 41.49 1pus h ASP 113 CO 0.00 0.98 -0.27 -2.24 -2.88 0.00 0.00 179.24 174.84 1pus h ASP 114 N -0.85 0.30 -3.12 2.28 2.03 -1.77 -3.42 116.42 111.87 1pus h ASP 114 Ca -0.02 -0.10 -0.45 0.00 -0.73 0.00 0.00 57.03 55.73 1pus h ASP 114 Cb 1.01 -0.08 0.08 0.00 -0.83 0.00 0.00 39.33 39.51 1pus h ASP 114 CO 0.02 0.57 0.17 0.72 -1.03 0.00 0.00 179.24 179.69 1pus s PHE 115 N -4.45 2.37 0.03 4.15 -0.71 -1.11 0.13 117.98 118.40 1pus s PHE 115 Ca -0.05 0.14 -0.30 0.00 -1.04 0.00 0.00 56.93 55.67 1pus s PHE 115 Cb 0.14 -3.18 -0.06 0.00 -1.21 0.00 0.00 43.02 38.72 1pus s PHE 115 CO 0.76 -1.55 1.30 -1.25 -1.34 0.00 0.00 175.22 173.14 1pus s PRO 116 N -5.21 4.35 0.31 1.99 0.04 -1.22 -4.24 135.00 131.02 1pus s PRO 116 Ca 0.63 1.88 0.23 0.00 0.04 0.00 0.00 61.00 63.78 1pus s PRO 116 Cb -0.08 -3.43 1.14 0.00 0.04 0.00 0.00 34.50 32.17 1pus s PRO 116 CO 0.44 -0.43 1.70 -0.35 0.04 0.00 0.00 177.00 178.41 1pus n PRO 117 N 4.59 0.17 0.00 0.56 -0.04 -1.26 -2.04 135.00 136.98 1pus n PRO 117 Ca 0.11 0.57 0.09 0.00 -0.04 0.00 0.00 63.50 64.23 1pus n PRO 117 Cb 0.45 -1.95 0.39 0.00 -0.04 0.00 0.00 33.50 32.35 1pus n PRO 117 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1pus n ALA 118 N -1.79 1.84 -1.75 0.55 0.00 -1.26 -2.90 120.51 115.20 1pus n ALA 118 Ca -0.00 -0.06 -0.00 0.00 0.00 0.00 0.00 53.44 53.37 1pus n ALA 118 Cb 0.10 -1.29 0.16 0.00 0.00 0.00 0.00 19.45 18.42 1pus n ALA 118 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1pus n ASN 119 N -1.47 2.32 0.06 0.00 5.03 -0.86 -4.78 115.26 115.56 1pus n ASN 119 Ca 0.05 -3.75 -0.14 0.00 0.87 0.00 0.00 54.58 51.61 1pus n ASN 119 Cb 0.20 -0.48 -0.05 0.00 -1.02 0.00 0.00 39.78 38.43 1pus n ASN 119 CO 0.00 0.00 0.00 -0.33 -1.83 0.00 0.00 177.26 175.10 1pus h GLU 120 N 1.26 0.43 -0.85 3.52 4.39 -1.69 -3.13 114.58 118.51 1pus h GLU 120 Ca 0.06 -0.47 0.19 0.00 0.34 0.00 0.00 59.36 59.48 1pus h GLU 120 Cb 1.16 0.13 -0.11 0.00 -0.10 0.00 0.00 28.75 29.83 1pus h GLU 120 CO 0.16 1.12 0.37 -1.35 -1.16 0.00 0.00 179.01 178.15 1pus h PRO 121 N 0.24 0.43 0.02 2.33 0.11 -1.86 1.65 132.00 134.92 1pus h PRO 121 Ca -0.08 -0.03 -0.00 0.00 0.11 0.00 0.00 66.00 66.00 1pus h PRO 121 Cb 1.59 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.60 1pus h PRO 121 CO 0.17 0.29 -0.01 0.28 -0.21 0.00 0.00 178.00 178.51 1pus h VAL 122 N 0.45 1.48 -0.20 3.15 2.07 -1.96 -3.32 116.25 117.92 1pus h VAL 122 Ca 0.50 -1.89 -0.04 0.00 0.82 0.00 0.00 66.70 66.09 1pus h VAL 122 Cb 0.87 2.70 -0.01 0.00 -1.52 0.00 0.00 31.29 33.32 1pus h VAL 122 CO -0.47 0.46 -0.06 0.40 0.02 0.00 0.00 177.57 177.92 1pus h ILE 123 N -0.89 1.17 -0.57 4.57 1.08 -1.41 -2.15 117.51 119.30 1pus h ILE 123 Ca -0.00 -0.69 0.14 0.00 -0.39 0.00 0.00 64.86 63.92 1pus h ILE 123 Cb 0.78 1.09 -0.03 0.00 -3.07 0.00 0.00 36.82 35.59 1pus h ILE 123 CO 0.00 0.22 0.40 0.00 -0.69 0.00 0.00 178.15 178.09 1pus h ALA 124 N 1.64 2.36 0.09 1.87 0.00 0.23 1.62 119.26 127.09 1pus h ALA 124 Ca 0.06 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 1pus h ALA 124 Cb 0.31 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.11 1pus h ALA 124 CO 0.01 -0.52 -0.04 0.87 0.00 0.00 0.00 179.25 179.57 1pus h LYS 125 N 0.13 -0.12 0.04 0.00 6.56 -1.49 -3.23 116.57 118.46 1pus h LYS 125 Ca 0.27 0.01 -0.23 0.00 -1.06 0.00 0.00 60.65 59.65 1pus h LYS 125 Cb 0.91 0.03 -0.01 0.00 -0.57 0.00 0.00 32.23 32.59 1pus h LYS 125 CO -0.03 0.40 -1.03 1.25 -2.06 0.00 0.00 179.45 177.98 1pus h LEU 126 N -0.76 0.27 -0.83 2.94 5.85 -1.42 -3.30 115.31 118.06 1pus h LEU 126 Ca -0.01 -0.25 0.12 0.00 0.84 0.00 0.00 57.88 58.57 1pus h LEU 126 Cb 0.57 -0.08 -0.08 0.00 0.37 0.00 0.00 40.66 41.44 1pus h LEU 126 CO 0.02 1.13 0.44 0.50 -0.34 0.00 0.00 178.44 180.19 1pus h LYS 127 N 0.08 0.67 0.00 1.25 3.64 0.22 0.91 116.57 123.35 1pus h LYS 127 Ca -0.07 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.27 1pus h LYS 127 Cb 1.72 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 33.39 1pus h LYS 127 CO 0.16 0.45 0.00 -2.13 -2.27 0.00 0.00 179.45 175.65 1pus n ARG 128 N -4.81 0.02 -0.51 1.90 0.63 -1.22 -4.88 116.66 107.79 1pus n ARG 128 Ca 0.15 0.29 0.00 0.00 -0.92 0.00 0.00 57.85 57.37 1pus n ARG 128 Cb 0.35 -1.50 0.00 0.00 0.45 0.00 0.00 32.46 31.76 1pus n ARG 128 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40