#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 4.46 -0.02 0.03 1.02 -1.26 -5.03 119.74 118.95 1pus s LYS 2 Ca 0.00 1.77 -0.00 0.00 0.02 0.00 0.00 55.97 57.76 1pus s LYS 2 Cb 0.00 -3.32 0.03 0.00 -0.52 0.00 0.00 37.83 34.01 1pus s LYS 2 CO 0.00 -0.18 0.03 -1.59 -0.92 0.00 0.00 175.35 172.68 1pus s LYS 3 N 0.67 -0.03 -0.09 1.68 -2.85 -1.26 -2.48 119.74 115.38 1pus s LYS 3 Ca 0.56 0.16 0.02 0.00 -1.00 0.00 0.00 55.97 55.72 1pus s LYS 3 Cb -0.30 -0.21 0.01 0.00 -2.06 0.00 0.00 37.83 35.28 1pus s LYS 3 CO 0.31 -0.14 -0.15 -0.48 0.10 0.00 0.00 175.35 174.99 1pus s LEU 4 N 0.90 1.72 0.11 2.77 0.05 0.28 -4.93 118.68 119.59 1pus s LEU 4 Ca -0.08 -0.39 0.03 0.00 0.05 0.00 0.00 54.13 53.74 1pus s LEU 4 Cb -0.11 -1.02 -0.04 0.00 -2.05 0.00 0.00 46.19 42.97 1pus s LEU 4 CO -0.03 0.04 0.17 -1.10 -0.55 0.00 0.00 176.35 174.88 1pus s GLN 5 N 0.81 3.15 -0.05 1.48 -0.21 -1.26 -1.44 119.66 122.13 1pus s GLN 5 Ca -0.11 -0.65 -0.05 0.00 0.02 0.00 0.00 55.36 54.58 1pus s GLN 5 Cb -0.16 -2.84 0.02 0.00 1.00 0.00 0.00 33.01 31.03 1pus s GLN 5 CO 0.02 0.55 0.14 0.42 -2.12 0.00 0.00 175.29 174.30 1pus s ILE 6 N -1.58 -0.00 -0.11 1.08 1.09 0.39 -3.79 121.20 118.28 1pus s ILE 6 Ca 0.32 0.02 0.02 0.00 -1.10 0.00 0.00 60.65 59.91 1pus s ILE 6 Cb -0.12 -0.21 0.01 0.00 -1.06 0.00 0.00 42.46 41.09 1pus s ILE 6 CO 0.25 0.01 -0.15 0.00 -0.10 0.00 0.00 174.94 174.95 1pus s ALA 7 N 0.18 1.70 0.06 9.38 0.00 -1.00 -1.23 121.76 130.86 1pus s ALA 7 Ca -0.01 -0.74 0.03 0.00 0.00 0.00 0.00 51.96 51.24 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 -0.07 -0.09 0.54 0.00 0.00 0.00 175.76 176.13 1pus s VAL 8 N 0.98 0.72 -0.18 0.00 0.11 0.21 -3.66 120.40 118.57 1pus s VAL 8 Ca -0.07 -1.26 -0.07 0.00 -2.93 0.00 0.00 61.98 57.65 1pus s VAL 8 Cb -0.15 -0.88 0.08 0.00 -1.53 0.00 0.00 36.38 33.90 1pus s VAL 8 CO -0.02 -0.41 0.40 -0.83 -3.33 0.00 0.00 175.10 170.92 1pus s GLY 9 N -1.83 -0.33 -0.26 6.54 0.00 -1.25 0.11 107.32 110.30 1pus s GLY 9 Ca -0.05 1.45 -0.29 0.00 0.00 0.00 0.00 44.72 45.83 1pus s GLY 9 CO 0.00 2.21 1.53 -0.26 0.00 0.00 0.00 173.10 176.58 1pus s ILE 10 N 2.34 3.81 -0.08 0.90 -4.36 -1.14 -4.72 121.20 117.95 1pus s ILE 10 Ca -0.03 0.91 -0.30 0.00 -0.26 0.00 0.00 60.65 60.97 1pus s ILE 10 Cb -0.11 -3.86 -0.04 0.00 1.25 0.00 0.00 42.46 39.70 1pus s ILE 10 CO -0.12 -0.38 1.42 -0.63 0.24 0.00 0.00 174.94 175.47 1pus s ILE 11 N 5.11 3.89 -0.25 8.37 1.01 -1.26 -2.75 121.20 135.32 1pus s ILE 11 Ca 0.67 1.15 -0.27 0.00 0.00 0.00 0.00 60.65 62.21 1pus s ILE 11 Cb -0.22 -3.74 0.00 0.00 0.01 0.00 0.00 42.46 38.51 1pus s ILE 11 CO 0.28 -0.07 0.93 -0.13 0.00 0.00 0.00 174.94 175.95 1pus s ARG 12 N 3.30 4.18 0.27 2.79 1.81 -1.24 -3.22 118.95 126.85 1pus s ARG 12 Ca 0.63 1.09 -0.05 0.00 -1.72 0.00 0.00 55.73 55.68 1pus s ARG 12 Cb -0.28 -3.66 0.06 0.00 -0.45 0.00 0.00 34.95 30.62 1pus s ARG 12 CO 0.23 -0.61 0.35 -1.71 -0.68 0.00 0.00 175.30 172.88 1pus n ASN 13 N 6.23 -0.10 -0.07 0.23 4.05 0.53 -3.12 115.26 123.01 1pus n ASN 13 Ca 0.09 -1.09 0.14 0.00 0.45 0.00 0.00 54.58 54.17 1pus n ASN 13 Cb 0.47 -0.27 0.81 0.00 1.23 0.00 0.00 39.78 42.01 1pus n ASN 13 CO 0.00 0.00 0.00 1.21 -3.05 0.00 0.00 177.26 175.42 1pus n GLU 14 N -1.82 1.10 -2.78 1.20 0.00 -1.26 -3.94 120.64 113.14 1pus n GLU 14 Ca 0.04 -0.14 -0.11 0.00 0.00 0.00 0.00 57.16 56.95 1pus n GLU 14 Cb 0.16 -1.46 0.02 0.00 0.00 0.00 0.00 31.44 30.16 1pus n GLU 14 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.13 175.42 1pus n ASN 15 N -0.79 1.39 -2.03 4.31 5.15 -1.26 -4.94 115.26 117.09 1pus n ASN 15 Ca 0.21 -2.80 -0.06 0.00 -0.60 0.00 0.00 54.58 51.33 1pus n ASN 15 Cb 0.14 -0.55 -0.01 0.00 -0.53 0.00 0.00 39.78 38.83 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 0.01 -2.10 -4.47 1.20 0.23 -1.25 -4.90 115.26 103.96 1pus n ASN 16 Ca 0.13 0.28 -0.28 0.00 -0.53 0.00 0.00 54.58 54.18 1pus n ASN 16 Cb 0.78 -1.98 -0.11 0.00 -2.08 0.00 0.00 39.78 36.39 1pus n ASN 16 CO 0.00 0.00 0.00 -1.83 -0.93 0.00 0.00 177.26 174.50 1pus s GLU 17 N -4.16 1.72 0.05 -3.83 -1.05 -1.26 -4.41 118.70 105.76 1pus s GLU 17 Ca 0.00 -1.28 0.06 0.00 -0.15 0.00 0.00 54.97 53.60 1pus s GLU 17 Cb 0.00 -2.04 -0.03 0.00 -0.44 0.00 0.00 34.13 31.63 1pus s GLU 17 CO 0.00 0.45 -0.17 0.42 0.95 0.00 0.00 175.26 176.91 1pus s ILE 18 N -1.31 1.35 -0.26 1.83 1.01 0.45 0.20 121.20 124.48 1pus s ILE 18 Ca 0.19 -1.18 -0.13 0.00 0.00 0.00 0.00 60.65 59.52 1pus s ILE 18 Cb -0.10 -1.22 -0.04 0.00 0.01 0.00 0.00 42.46 41.11 1pus s ILE 18 CO 0.10 0.02 0.30 0.72 0.00 0.00 0.00 174.94 176.07 1pus s PHE 19 N -0.94 3.27 -0.02 3.97 -0.71 -1.20 -1.26 117.98 121.09 1pus s PHE 19 Ca 0.03 0.34 0.06 0.00 -1.04 0.00 0.00 56.93 56.33 1pus s PHE 19 Cb -0.09 -2.47 -0.03 0.00 -1.21 0.00 0.00 43.02 39.23 1pus s PHE 19 CO 0.02 -0.12 -0.19 0.96 -1.34 0.00 0.00 175.22 174.54 1pus s ILE 20 N 1.69 2.64 -0.11 -4.49 -5.25 -1.25 -4.44 121.20 109.99 1pus s ILE 20 Ca 0.12 -0.97 -0.29 0.00 -0.99 0.00 0.00 60.65 58.52 1pus s ILE 20 Cb -0.15 -2.01 -0.01 0.00 2.95 0.00 0.00 42.46 43.23 1pus s ILE 20 CO 0.09 0.53 1.00 0.42 -1.79 0.00 0.00 174.94 175.19 1pus s THR 21 N -0.73 4.79 0.38 8.37 -4.23 -0.62 -4.30 115.64 119.30 1pus s THR 21 Ca 0.12 2.03 0.08 0.00 -1.18 0.00 0.00 61.69 62.73 1pus s THR 21 Cb -0.10 -4.31 -0.05 0.00 1.34 0.00 0.00 72.50 69.38 1pus s THR 21 CO 0.01 0.01 0.16 -0.60 -0.54 0.00 0.00 174.62 173.66 1pus s ARG 22 N 2.00 2.28 -0.79 3.99 3.52 -1.26 -1.02 118.95 127.67 1pus s ARG 22 Ca 0.48 -1.71 -0.09 0.00 -0.13 0.00 0.00 55.73 54.28 1pus s ARG 22 Cb -0.18 -2.07 -0.07 0.00 -1.56 0.00 0.00 34.95 31.07 1pus s ARG 22 CO 0.18 -0.01 1.97 0.54 -0.81 0.00 0.00 175.30 177.16 1pus n ARG 23 N -1.19 1.75 0.00 5.12 1.74 -1.26 -4.73 116.66 118.10 1pus n ARG 23 Ca -0.02 -1.45 0.00 0.00 -0.77 0.00 0.00 57.85 55.62 1pus n ARG 23 Cb 0.63 -2.51 0.00 0.00 -1.02 0.00 0.00 32.46 29.56 1pus n ARG 23 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1pus n ALA 24 N 5.00 0.00 -0.05 7.54 0.00 -1.26 -4.46 120.51 127.28 1pus n ALA 24 Ca 0.42 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.81 1pus n ALA 24 Cb 0.18 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.55 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 0.56 1.79 -2.89 0.00 0.00 -1.26 -4.87 120.51 113.84 1pus n ALA 25 Ca 0.00 -0.65 -0.34 0.00 0.00 0.00 0.00 53.44 52.45 1pus n ALA 25 Cb 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.34 1pus n ALA 25 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.50 177.66 1pus s ASP 26 N -4.20 5.22 0.67 0.00 -4.77 -1.26 -5.01 116.67 107.31 1pus s ASP 26 Ca -0.05 -0.03 0.00 0.00 -3.30 0.00 0.00 52.55 49.17 1pus s ASP 26 Cb 0.03 -1.88 0.00 0.00 -1.09 0.00 0.00 42.92 39.99 1pus s ASP 26 CO 0.43 0.17 0.00 0.00 0.70 0.00 0.00 175.17 176.46 1pus n ALA 27 N 3.56 -1.54 -1.43 2.11 0.00 -1.26 -5.02 120.51 116.93 1pus n ALA 27 Ca -0.17 0.18 0.00 0.00 0.00 0.00 0.00 53.44 53.45 1pus n ALA 27 Cb 0.52 -0.53 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1pus n ALA 27 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1pus n HIS 28 N -2.77 -3.92 -1.55 0.00 8.25 -1.26 -4.51 115.22 109.45 1pus n HIS 28 Ca 0.00 2.11 -0.26 0.00 -0.26 0.00 0.00 57.72 59.32 1pus n HIS 28 Cb 0.26 -3.30 -0.05 0.00 1.12 0.00 0.00 29.99 28.02 1pus n HIS 28 CO 0.00 0.00 0.00 -1.33 0.64 0.00 0.00 176.34 175.65 1pus n MET 29 N -2.02 0.81 0.01 -0.41 2.81 -1.26 -4.76 117.12 112.30 1pus n MET 29 Ca 0.00 -0.37 0.06 0.00 -1.81 0.00 0.00 57.70 55.58 1pus n MET 29 Cb 0.30 -3.51 0.28 0.00 -0.71 0.00 0.00 33.22 29.59 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 16.99 1.55 0.22 3.04 0.00 -1.26 -2.29 120.51 138.76 1pus n ALA 30 Ca 0.42 -0.03 0.05 0.00 0.00 0.00 0.00 53.44 53.88 1pus n ALA 30 Cb 0.49 -1.21 0.20 0.00 0.00 0.00 0.00 19.45 18.93 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 -1.57 3.10 -0.88 0.00 5.03 -1.26 -3.93 115.26 115.75 1pus n ASN 31 Ca 0.03 -2.35 0.02 0.00 0.87 0.00 0.00 54.58 53.15 1pus n ASN 31 Cb 0.15 -0.50 0.21 0.00 -1.02 0.00 0.00 39.78 38.62 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 0.43 2.00 -1.49 3.52 5.02 -0.85 -3.75 118.16 123.04 1pus n LYS 32 Ca 0.14 -3.04 -0.42 0.00 -2.02 0.00 0.00 58.31 52.98 1pus n LYS 32 Cb 0.63 -1.76 -0.11 0.00 -0.02 0.00 0.00 35.03 33.77 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 -1.01 1.01 0.00 -0.35 0.00 0.12 -4.21 117.00 112.55 1pus n LEU 33 Ca 0.26 0.06 0.00 0.00 0.00 0.00 0.00 56.01 56.33 1pus n LEU 33 Cb 0.91 -1.12 0.00 0.00 0.00 0.00 0.00 43.42 43.21 1pus n LEU 33 CO 0.13 -0.95 0.00 1.21 0.00 0.00 0.00 177.39 177.78 1pus n GLU 34 N 8.53 1.64 -4.50 1.96 2.13 -0.19 -3.96 120.64 126.26 1pus n GLU 34 Ca 0.56 0.00 -0.25 0.00 0.66 0.00 0.00 57.16 58.13 1pus n GLU 34 Cb 0.18 0.00 -0.10 0.00 0.27 0.00 0.00 31.44 31.79 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 0.07 2.36 1.07 4.31 0.40 -1.26 -1.59 117.98 123.35 1pus s PHE 35 Ca 0.00 -0.41 -0.12 0.00 -0.60 0.00 0.00 56.93 55.79 1pus s PHE 35 Cb 0.00 -1.20 0.23 0.00 0.51 0.00 0.00 43.02 42.56 1pus s PHE 35 CO 0.00 0.64 1.06 -1.25 0.70 0.00 0.00 175.22 176.38 1pus s PRO 36 N -3.57 -0.14 0.00 0.24 0.04 -1.26 -4.79 135.00 125.52 1pus s PRO 36 Ca 0.31 0.80 0.00 0.00 0.04 0.00 0.00 61.00 62.16 1pus s PRO 36 Cb -0.01 -1.65 0.00 0.00 0.04 0.00 0.00 34.50 32.88 1pus s PRO 36 CO 0.16 -3.19 0.00 0.41 0.04 0.00 0.00 177.00 174.42 1pus n GLY 37 N -0.02 0.82 3.03 0.56 0.00 -1.24 -3.74 105.19 104.60 1pus n GLY 37 Ca 0.05 -0.76 -0.26 0.00 0.00 0.00 0.00 46.02 45.05 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 -1.69 0.88 0.00 -0.02 0.00 -1.25 -2.36 107.32 102.88 1pus s GLY 38 Ca 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 44.72 44.19 1pus s GLY 38 CO 0.00 0.21 0.00 1.17 0.00 0.00 0.00 173.10 174.48 1pus n LYS 39 N 4.03 0.00 0.00 2.90 4.81 -1.26 -5.03 118.16 123.61 1pus n LYS 39 Ca -0.21 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.23 1pus n LYS 39 Cb 0.51 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.56 1pus n LYS 39 CO 0.00 0.00 0.00 1.51 1.17 0.00 0.00 177.40 180.08 1pus n ILE 40 N -0.83 0.00 0.00 3.15 3.06 -1.26 -3.76 119.36 119.72 1pus n ILE 40 Ca 0.00 1.29 0.00 0.00 -2.50 0.00 0.00 62.75 61.54 1pus n ILE 40 Cb 0.00 -1.88 0.00 0.00 0.54 0.00 0.00 39.64 38.30 1pus n ILE 40 CO 0.00 0.00 0.00 -1.84 -2.50 0.00 0.00 176.55 172.21 1pus n GLU 41 N -2.01 0.00 0.00 9.51 0.28 -1.25 -4.59 120.64 122.58 1pus n GLU 41 Ca 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.00 1pus n GLU 41 Cb 0.00 0.00 0.00 0.00 1.43 0.00 0.00 31.44 32.87 1pus n GLU 41 CO 0.00 0.00 0.00 -0.12 -0.16 0.00 0.00 177.13 176.85 1pus n MET 42 N 0.00 0.00 -0.01 3.44 1.56 -1.25 -3.83 117.12 117.03 1pus n MET 42 Ca 0.00 0.00 0.01 0.00 -0.27 0.00 0.00 57.70 57.44 1pus n MET 42 Cb 0.00 0.00 0.02 0.00 2.15 0.00 0.00 33.22 35.39 1pus n MET 42 CO 0.00 0.00 0.00 0.41 -0.73 0.00 0.00 175.97 175.65 1pus n GLY 43 N 0.00 2.69 0.00 -5.12 0.00 -1.26 -5.06 105.19 96.44 1pus n GLY 43 Ca 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 46.02 45.89 1pus n GLY 43 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1pus n GLU 44 N -0.56 -0.77 -4.10 1.61 4.71 -1.25 -5.06 120.64 115.22 1pus n GLU 44 Ca 0.02 0.00 -0.26 0.00 -0.01 0.00 0.00 57.16 56.91 1pus n GLU 44 Cb 0.32 0.00 -0.06 0.00 -1.01 0.00 0.00 31.44 30.70 1pus n GLU 44 CO 0.00 0.00 0.00 0.99 0.09 0.00 0.00 177.13 178.21 1pus s THR 45 N -0.91 4.41 0.61 2.62 2.01 -1.26 -4.79 115.64 118.33 1pus s THR 45 Ca 0.00 -1.14 0.25 0.00 0.31 0.00 0.00 61.69 61.11 1pus s THR 45 Cb 0.00 -3.26 0.35 0.00 0.01 0.00 0.00 72.50 69.60 1pus s THR 45 CO 0.00 -0.13 1.45 1.55 -0.69 0.00 0.00 174.62 176.80 1pus h PRO 46 N 2.36 0.00 0.00 4.92 0.13 -1.97 1.50 132.00 138.94 1pus h PRO 46 Ca -0.48 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.65 1pus h PRO 46 Cb 1.20 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.33 1pus h PRO 46 CO 0.63 0.00 -0.49 0.93 -0.23 0.00 0.00 178.00 178.83 1pus h GLU 47 N 0.00 0.00 -0.00 0.86 3.07 -2.02 -3.40 114.58 113.09 1pus h GLU 47 Ca 0.35 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.21 1pus h GLU 47 Cb 2.31 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 30.22 1pus h GLU 47 CO -0.00 0.01 -0.02 0.00 -1.40 0.00 0.00 179.01 177.60 1pus n GLN 48 N -4.62 0.55 0.26 2.33 10.64 -0.69 -3.27 117.38 122.58 1pus n GLN 48 Ca -0.07 -0.04 -0.14 0.00 -1.83 0.00 0.00 57.00 54.92 1pus n GLN 48 Cb 0.26 -1.50 -0.07 0.00 -0.86 0.00 0.00 30.24 28.06 1pus n GLN 48 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1pus h ALA 49 N 3.53 -0.69 0.15 2.61 0.00 0.19 -2.73 119.26 122.31 1pus h ALA 49 Ca 0.00 -0.19 -0.28 0.00 0.00 0.00 0.00 54.91 54.44 1pus h ALA 49 Cb 0.26 0.27 0.03 0.00 0.00 0.00 0.00 17.79 18.35 1pus h ALA 49 CO 0.00 -0.74 -1.18 -0.24 0.00 0.00 0.00 179.25 177.09 1pus h VAL 50 N -1.00 1.33 -0.98 0.00 3.04 -1.77 -2.97 116.25 113.90 1pus h VAL 50 Ca -0.07 -2.50 0.24 0.00 -1.01 0.00 0.00 66.70 63.36 1pus h VAL 50 Cb 0.61 2.86 -0.08 0.00 -2.01 0.00 0.00 31.29 32.67 1pus h VAL 50 CO 0.12 0.75 0.64 0.58 -1.01 0.00 0.00 177.57 178.65 1pus h VAL 51 N 0.10 0.60 0.02 1.51 2.07 -1.67 0.99 116.25 119.87 1pus h VAL 51 Ca -0.19 -0.14 -0.00 0.00 0.82 0.00 0.00 66.70 67.19 1pus h VAL 51 Cb 1.88 0.16 0.00 0.00 -1.52 0.00 0.00 31.29 31.82 1pus h VAL 51 CO 0.22 0.07 -0.01 -0.09 0.02 0.00 0.00 177.57 177.79 1pus h ARG 52 N 0.40 -0.02 0.00 1.57 2.43 -1.54 -3.28 114.38 113.93 1pus h ARG 52 Ca 0.54 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.70 1pus h ARG 52 Cb 1.36 0.01 -0.00 0.00 -0.42 0.00 0.00 29.97 30.91 1pus h ARG 52 CO -0.23 0.71 -0.04 1.49 -1.51 0.00 0.00 179.97 180.40 1pus h GLU 53 N -0.94 0.00 -0.60 0.20 4.22 -1.15 -2.47 114.58 113.84 1pus h GLU 53 Ca -0.00 0.00 0.05 0.00 0.08 0.00 0.00 59.36 59.48 1pus h GLU 53 Cb 0.75 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.95 1pus h GLU 53 CO 0.00 0.04 0.33 1.25 -2.18 0.00 0.00 179.01 178.45 1pus h LEU 54 N 0.00 0.51 -1.91 1.64 5.85 0.92 0.16 115.31 122.48 1pus h LEU 54 Ca -0.00 0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.72 1pus h LEU 54 Cb 0.14 -0.08 -0.00 0.00 0.37 0.00 0.00 40.66 41.08 1pus h LEU 54 CO 0.00 0.34 -0.11 -0.61 -0.34 0.00 0.00 178.44 177.73 1pus h GLN 55 N 0.64 0.00 0.00 1.25 4.15 -1.56 0.55 115.11 120.13 1pus h GLN 55 Ca 0.26 0.00 -0.13 0.00 0.77 0.00 0.00 58.65 59.55 1pus h GLN 55 Cb 0.12 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 27.79 1pus h GLN 55 CO -0.15 0.11 -0.61 1.49 -1.93 0.00 0.00 178.83 177.74 1pus h GLU 56 N 0.00 0.00 -0.27 1.69 4.22 -0.84 0.24 114.58 119.62 1pus h GLU 56 Ca -0.00 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.44 1pus h GLU 56 Cb 0.22 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.47 1pus h GLU 56 CO 0.01 0.61 0.00 0.39 -2.18 0.00 0.00 179.01 177.84 1pus n GLU 57 N -3.39 2.09 0.00 1.92 4.71 0.10 0.24 120.64 126.31 1pus n GLU 57 Ca 0.01 -1.84 0.00 0.00 -0.01 0.00 0.00 57.16 55.32 1pus n GLU 57 Cb 0.72 -1.30 0.00 0.00 -1.01 0.00 0.00 31.44 29.85 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 0.75 0.00 0.00 2.62 0.31 0.18 -4.16 118.33 118.02 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 -0.46 0.00 0.00 -0.91 0.00 0.00 33.84 32.89 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 2.08 0.40 2.41 2.92 0.00 0.85 -0.02 105.19 113.84 1pus n GLY 59 Ca 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.83 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 -3.74 -0.61 -5.35 -1.26 -4.86 119.36 103.54 1pus n ILE 60 Ca 0.00 -0.55 -0.35 0.00 -0.27 0.00 0.00 62.75 61.57 1pus n ILE 60 Cb 0.00 -1.56 -0.10 0.00 -1.74 0.00 0.00 39.64 36.24 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 -2.72 3.66 0.01 7.28 -4.23 -1.26 -4.96 115.64 113.41 1pus s THR 61 Ca 0.48 -3.17 0.04 0.00 -1.18 0.00 0.00 61.69 57.85 1pus s THR 61 Cb -0.02 -3.38 -0.03 0.00 1.34 0.00 0.00 72.50 70.41 1pus s THR 61 CO 0.34 -0.90 -0.08 -2.16 -0.54 0.00 0.00 174.62 171.28 1pus s PRO 62 N -0.31 2.50 -1.24 3.99 0.04 -1.26 -3.25 135.00 135.46 1pus s PRO 62 Ca 0.19 -0.75 -0.20 0.00 0.04 0.00 0.00 61.00 60.27 1pus s PRO 62 Cb -0.19 -2.47 -0.01 0.00 0.04 0.00 0.00 34.50 31.87 1pus s PRO 62 CO -0.04 0.59 1.84 1.04 0.04 0.00 0.00 177.00 180.47 1pus n GLN 63 N 1.53 2.39 -5.09 4.56 6.02 -0.44 -4.85 117.38 121.50 1pus n GLN 63 Ca -0.15 -2.87 -0.32 0.00 -0.01 0.00 0.00 57.00 53.65 1pus n GLN 63 Cb 0.52 -3.62 -0.17 0.00 1.02 0.00 0.00 30.24 28.00 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 7.66 2.52 0.00 1.08 2.46 -1.24 -0.62 115.29 127.15 1pus s HIS 64 Ca 0.61 -1.07 0.00 0.00 0.47 0.00 0.00 55.06 55.07 1pus s HIS 64 Cb 0.02 -1.69 0.00 0.00 -0.13 0.00 0.00 32.58 30.77 1pus s HIS 64 CO 0.11 -0.45 0.00 0.34 -2.47 0.00 0.00 174.74 172.27 1pus n PHE 65 N 3.64 0.00 -1.28 3.88 -0.00 -1.25 -4.95 117.46 117.50 1pus n PHE 65 Ca -0.19 0.00 0.14 0.00 -0.00 0.00 0.00 57.45 57.40 1pus n PHE 65 Cb 0.53 0.00 -0.07 0.00 -0.00 0.00 0.00 39.48 39.94 1pus n PHE 65 CO 0.00 0.00 0.00 0.43 -0.00 0.00 0.00 176.76 177.19 1pus n SER 66 N 0.00 -6.56 -3.96 -2.13 7.64 -1.24 -2.15 113.62 105.21 1pus n SER 66 Ca 0.00 1.08 -0.31 0.00 1.01 0.00 0.00 58.87 60.65 1pus n SER 66 Cb 0.00 -4.28 -0.15 0.00 -1.01 0.00 0.00 64.21 58.77 1pus n SER 66 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 1pus s LEU 67 N -6.71 2.76 0.01 -3.43 0.20 -1.26 -0.59 118.68 109.66 1pus s LEU 67 Ca 0.00 -1.23 -0.19 0.00 0.69 0.00 0.00 54.13 53.40 1pus s LEU 67 Cb 0.00 -1.25 -0.26 0.00 -0.43 0.00 0.00 46.19 44.25 1pus s LEU 67 CO 0.00 -0.23 1.07 0.15 -0.29 0.00 0.00 176.35 177.05 1pus h PHE 68 N 7.92 0.68 -1.84 5.38 3.04 -1.49 -3.43 116.94 127.20 1pus h PHE 68 Ca -0.18 -0.40 0.22 0.00 3.98 0.00 0.00 57.97 61.59 1pus h PHE 68 Cb 1.06 -0.07 -0.15 0.00 2.56 0.00 0.00 35.95 39.36 1pus h PHE 68 CO 0.53 1.24 0.67 -2.00 -2.02 0.00 0.00 178.31 176.73 1pus s GLU 69 N -3.04 0.61 -0.15 1.11 2.12 0.02 -5.00 118.70 114.38 1pus s GLU 69 Ca -0.13 -0.28 -0.04 0.00 0.36 0.00 0.00 54.97 54.89 1pus s GLU 69 Cb 0.04 0.25 0.07 0.00 0.26 0.00 0.00 34.13 34.74 1pus s GLU 69 CO 0.85 -0.27 0.17 -1.59 -0.54 0.00 0.00 175.26 173.87 1pus s LYS 70 N -2.76 0.10 -0.25 4.30 -2.85 -1.26 0.89 119.74 117.91 1pus s LYS 70 Ca 0.10 0.29 -0.09 0.00 -1.00 0.00 0.00 55.97 55.27 1pus s LYS 70 Cb 0.00 -0.95 -0.04 0.00 -2.06 0.00 0.00 37.83 34.78 1pus s LYS 70 CO -0.05 -0.51 0.13 -1.17 0.10 0.00 0.00 175.35 173.85 1pus s LEU 71 N 2.27 3.79 -0.24 2.77 2.96 0.15 -4.95 118.68 125.44 1pus s LEU 71 Ca 0.04 -0.06 0.01 0.00 -0.22 0.00 0.00 54.13 53.91 1pus s LEU 71 Cb -0.14 -2.03 0.06 0.00 0.50 0.00 0.00 46.19 44.58 1pus s LEU 71 CO -0.09 -0.00 -0.06 -0.70 -1.32 0.00 0.00 176.35 174.18 1pus s GLU 72 N 1.44 1.73 0.02 1.98 2.12 -1.26 -0.30 118.70 124.43 1pus s GLU 72 Ca 0.06 -1.07 -0.02 0.00 0.36 0.00 0.00 54.97 54.30 1pus s GLU 72 Cb -0.15 -2.65 -0.02 0.00 0.26 0.00 0.00 34.13 31.57 1pus s GLU 72 CO 0.06 -0.60 0.01 1.52 -0.54 0.00 0.00 175.26 175.71 1pus s TYR 73 N 1.33 0.26 -0.18 5.30 1.13 -1.05 -5.03 117.35 119.12 1pus s TYR 73 Ca -0.06 -0.56 0.01 0.00 -1.41 0.00 0.00 57.07 55.05 1pus s TYR 73 Cb -0.19 -0.20 0.03 0.00 -1.10 0.00 0.00 41.96 40.50 1pus s TYR 73 CO -0.06 -0.25 -0.17 -1.83 -2.51 0.00 0.00 175.55 170.72 1pus s GLU 74 N -1.96 2.73 0.86 -3.49 -1.05 -1.26 -1.67 118.70 112.86 1pus s GLU 74 Ca -0.11 -0.82 -0.11 0.00 -0.15 0.00 0.00 54.97 53.78 1pus s GLU 74 Cb -0.06 -2.49 0.11 0.00 -0.44 0.00 0.00 34.13 31.24 1pus s GLU 74 CO -0.02 -0.26 1.09 -0.06 0.95 0.00 0.00 175.26 176.96 1pus s PHE 75 N 1.32 2.40 -0.74 4.83 0.08 0.35 -4.78 117.98 121.45 1pus s PHE 75 Ca 0.03 1.34 -0.18 0.00 0.12 0.00 0.00 56.93 58.24 1pus s PHE 75 Cb -0.14 -3.13 -0.17 0.00 -0.57 0.00 0.00 43.02 39.01 1pus s PHE 75 CO -0.12 -2.21 1.89 -0.35 -0.10 0.00 0.00 175.22 174.33 1pus n PRO 76 N -3.77 0.15 -0.10 0.24 -0.04 -1.26 0.11 135.00 130.33 1pus n PRO 76 Ca 0.08 -0.89 0.00 0.00 -0.04 0.00 0.00 63.50 62.65 1pus n PRO 76 Cb 0.55 -2.78 0.00 0.00 -0.04 0.00 0.00 33.50 31.23 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 14.03 -0.30 -4.00 3.54 2.03 -1.26 -5.09 116.55 125.50 1pus n ASP 77 Ca 0.35 0.00 -0.12 0.00 0.52 0.00 0.00 54.79 55.53 1pus n ASP 77 Cb 0.43 -0.05 -0.12 0.00 -0.72 0.00 0.00 41.12 40.66 1pus n ASP 77 CO 0.00 0.00 0.00 -0.60 -1.92 0.00 0.00 177.20 174.68 1pus s ARG 78 N -0.62 0.40 -0.40 -0.67 3.52 0.30 -4.53 118.95 116.95 1pus s ARG 78 Ca 0.00 -0.54 0.04 0.00 -0.13 0.00 0.00 55.73 55.10 1pus s ARG 78 Cb 0.00 -0.19 0.11 0.00 -1.56 0.00 0.00 34.95 33.31 1pus s ARG 78 CO 0.00 0.03 0.13 -1.58 -0.81 0.00 0.00 175.30 173.08 1pus s HIS 79 N -1.03 3.35 -0.32 5.12 5.65 -1.04 0.13 115.29 127.15 1pus s HIS 79 Ca -0.08 -2.96 -0.11 0.00 0.25 0.00 0.00 55.06 52.16 1pus s HIS 79 Cb -0.08 -2.76 -0.01 0.00 -1.18 0.00 0.00 32.58 28.55 1pus s HIS 79 CO -0.00 -0.86 0.18 -1.50 -0.65 0.00 0.00 174.74 171.91 1pus s ILE 80 N 0.51 4.84 -0.26 0.89 2.07 -0.67 0.10 121.20 128.68 1pus s ILE 80 Ca 0.13 -0.36 -0.07 0.00 -1.41 0.00 0.00 60.65 58.94 1pus s ILE 80 Cb -0.22 -3.48 -0.02 0.00 0.13 0.00 0.00 42.46 38.87 1pus s ILE 80 CO -0.06 0.03 0.06 0.42 -1.91 0.00 0.00 174.94 173.48 1pus s THR 81 N 1.65 4.15 -0.23 4.00 -4.23 -0.52 -2.52 115.64 117.94 1pus s THR 81 Ca 0.05 -0.31 0.01 0.00 -1.18 0.00 0.00 61.69 60.26 1pus s THR 81 Cb -0.17 -2.98 0.04 0.00 1.34 0.00 0.00 72.50 70.73 1pus s THR 81 CO 0.08 0.29 -0.12 -0.76 -0.54 0.00 0.00 174.62 173.57 1pus s LEU 82 N 1.58 2.96 -0.24 4.79 1.43 0.59 0.15 118.68 129.94 1pus s LEU 82 Ca 0.06 -1.02 -0.08 0.00 -1.03 0.00 0.00 54.13 52.06 1pus s LEU 82 Cb -0.15 -1.56 -0.03 0.00 0.03 0.00 0.00 46.19 44.47 1pus s LEU 82 CO 0.03 -0.11 0.08 0.26 0.23 0.00 0.00 176.35 176.84 1pus s TRP 83 N 1.22 3.14 -0.39 0.29 0.52 -0.37 0.33 118.94 123.68 1pus s TRP 83 Ca -0.02 -0.23 -0.12 0.00 0.02 0.00 0.00 56.10 55.75 1pus s TRP 83 Cb -0.17 -2.21 0.03 0.00 -1.15 0.00 0.00 33.47 29.97 1pus s TRP 83 CO -0.07 -0.21 0.23 -0.06 0.02 0.00 0.00 176.95 176.86 1pus s PHE 84 N 1.32 3.25 0.13 -1.98 0.40 0.26 0.63 117.98 121.99 1pus s PHE 84 Ca 0.05 -0.91 -0.06 0.00 -0.60 0.00 0.00 56.93 55.41 1pus s PHE 84 Cb -0.15 -2.49 -0.06 0.00 0.51 0.00 0.00 43.02 40.83 1pus s PHE 84 CO 0.04 -0.65 0.39 -1.58 0.70 0.00 0.00 175.22 174.13 1pus s TRP 85 N 1.58 3.50 -0.49 0.36 0.52 0.31 -0.80 118.94 123.91 1pus s TRP 85 Ca 0.03 0.64 -0.14 0.00 0.02 0.00 0.00 56.10 56.64 1pus s TRP 85 Cb -0.19 -2.06 0.10 0.00 -1.15 0.00 0.00 33.47 30.16 1pus s TRP 85 CO 0.07 0.45 0.41 -1.17 0.02 0.00 0.00 176.95 176.73 1pus s LEU 86 N -2.45 5.78 0.35 2.99 1.98 0.25 -2.88 118.68 124.69 1pus s LEU 86 Ca 0.39 -1.56 -0.25 0.00 -2.89 0.00 0.00 54.13 49.83 1pus s LEU 86 Cb -0.12 -2.16 -0.10 0.00 0.66 0.00 0.00 46.19 44.47 1pus s LEU 86 CO 0.22 -0.71 0.96 -0.69 -1.89 0.00 0.00 176.35 174.24 1pus s VAL 87 N 1.58 4.18 -0.02 1.68 1.01 -1.11 -3.63 120.40 124.09 1pus s VAL 87 Ca 0.04 1.69 0.05 0.00 0.00 0.00 0.00 61.98 63.76 1pus s VAL 87 Cb -0.26 -3.89 -0.08 0.00 0.00 0.00 0.00 36.38 32.16 1pus s VAL 87 CO 0.04 0.03 0.09 -0.62 0.00 0.00 0.00 175.10 174.64 1pus n GLU 88 N 0.24 1.08 -3.46 2.72 1.02 -1.08 -3.60 120.64 117.56 1pus n GLU 88 Ca 0.03 -0.03 -0.11 0.00 -0.02 0.00 0.00 57.16 57.03 1pus n GLU 88 Cb 0.51 -1.13 -0.02 0.00 -0.02 0.00 0.00 31.44 30.78 1pus n GLU 88 CO 0.00 0.00 0.00 0.50 1.18 0.00 0.00 177.13 178.81 1pus s ARG 89 N -2.29 1.14 -0.26 3.49 6.06 0.21 -4.57 118.95 122.72 1pus s ARG 89 Ca -0.02 -0.42 -0.10 0.00 -2.50 0.00 0.00 55.73 52.69 1pus s ARG 89 Cb 0.03 0.52 0.11 0.00 0.06 0.00 0.00 34.95 35.67 1pus s ARG 89 CO 0.21 -0.50 0.57 1.67 -2.50 0.00 0.00 175.30 174.75 1pus s TRP 90 N -3.55 -1.11 0.47 5.12 -2.14 -1.20 -1.33 118.94 115.20 1pus s TRP 90 Ca 0.03 2.01 -0.21 0.00 2.66 0.00 0.00 56.10 60.58 1pus s TRP 90 Cb -0.01 0.61 -0.08 0.00 -3.10 0.00 0.00 33.47 30.88 1pus s TRP 90 CO -0.11 -0.58 1.07 -2.00 -2.66 0.00 0.00 176.95 172.67 1pus s GLU 91 N 2.61 3.80 6.61 3.25 2.12 -1.20 -4.79 118.70 131.10 1pus s GLU 91 Ca -0.05 1.48 0.00 0.00 0.36 0.00 0.00 54.97 56.76 1pus s GLU 91 Cb -0.11 -2.21 0.00 0.00 0.26 0.00 0.00 34.13 32.07 1pus s GLU 91 CO -0.17 -0.45 0.00 0.41 -0.54 0.00 0.00 175.26 174.51 1pus n GLY 92 N 0.02 3.50 3.30 -1.50 0.00 -1.26 -4.59 105.19 104.66 1pus n GLY 92 Ca 0.09 -0.05 -0.26 0.00 0.00 0.00 0.00 46.02 45.80 1pus n GLY 92 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1pus s GLU 93 N 0.00 1.33 0.01 1.61 2.02 -1.26 -5.12 118.70 117.30 1pus s GLU 93 Ca 0.00 -1.11 -0.30 0.00 0.02 0.00 0.00 54.97 53.58 1pus s GLU 93 Cb 0.00 -1.57 -0.04 0.00 0.10 0.00 0.00 34.13 32.61 1pus s GLU 93 CO 0.00 0.38 1.12 -2.14 0.02 0.00 0.00 175.26 174.65 1pus s PRO 94 N -1.60 4.45 0.20 0.39 0.02 -1.26 -4.66 135.00 132.54 1pus s PRO 94 Ca 0.09 1.63 0.00 0.00 0.02 0.00 0.00 61.00 62.73 1pus s PRO 94 Cb -0.10 -3.44 0.00 0.00 0.02 0.00 0.00 34.50 30.99 1pus s PRO 94 CO 0.03 -0.24 0.00 -2.67 -0.33 0.00 0.00 177.00 173.79 1pus n TRP 95 N 4.26 -1.61 0.00 6.54 4.27 -0.29 -4.92 117.44 125.68 1pus n TRP 95 Ca 0.08 0.28 0.00 0.00 -3.89 0.00 0.00 57.50 53.98 1pus n TRP 95 Cb 0.48 0.45 0.00 0.00 -1.36 0.00 0.00 31.31 30.88 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 1.95 0.53 0.00 -1.67 0.00 0.98 -3.81 105.19 103.17 1pus n GLY 96 Ca 0.00 0.67 0.00 0.00 0.00 0.00 0.00 46.02 46.69 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 0.16 1.61 4.81 0.66 -4.69 118.16 120.70 1pus n LYS 97 Ca 0.00 0.00 0.14 0.00 -0.87 0.00 0.00 58.31 57.58 1pus n LYS 97 Cb 0.00 0.00 0.70 0.00 0.02 0.00 0.00 35.03 35.75 1pus n LYS 97 CO 0.00 0.00 0.00 1.05 1.17 0.00 0.00 177.40 179.62 1pus h GLU 98 N 0.00 0.00 0.00 1.64 -0.00 -1.68 -3.46 114.58 111.07 1pus h GLU 98 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.36 1pus h GLU 98 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 28.75 1pus h GLU 98 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 179.01 179.42 1pus n GLY 99 N -1.55 0.77 2.50 1.06 0.00 -1.26 -4.99 105.19 101.72 1pus n GLY 99 Ca 0.02 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.61 0.38 0.21 1.61 1.11 -1.26 -5.06 119.66 116.03 1pus s GLN 100 Ca 0.00 -0.93 -0.29 0.00 0.01 0.00 0.00 55.36 54.14 1pus s GLN 100 Cb 0.00 -1.22 -0.16 0.00 -1.01 0.00 0.00 33.01 30.62 1pus s GLN 100 CO 0.00 -1.12 0.76 -2.30 0.01 0.00 0.00 175.29 172.64 1pus n PRO 101 N 4.63 0.49 -4.40 2.91 -0.02 -1.26 -4.46 135.00 132.88 1pus n PRO 101 Ca 0.03 0.17 -0.22 0.00 -2.02 0.00 0.00 63.50 61.47 1pus n PRO 101 Cb 0.40 -1.36 -0.08 0.00 -0.02 0.00 0.00 33.50 32.43 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 -0.70 2.37 0.05 -1.23 0.00 -1.26 -4.06 107.32 102.48 1pus s GLY 102 Ca 0.65 -1.61 -0.03 0.00 0.00 0.00 0.00 44.72 43.73 1pus s GLY 102 CO 0.57 -1.67 0.04 -0.54 0.00 0.00 0.00 173.10 171.50 1pus s GLU 103 N -3.68 0.60 -0.42 2.90 8.01 -1.26 -5.00 118.70 119.84 1pus s GLU 103 Ca 0.32 -0.98 -0.28 0.00 0.01 0.00 0.00 54.97 54.04 1pus s GLU 103 Cb 0.03 0.22 -0.02 0.00 -4.31 0.00 0.00 34.13 30.06 1pus s GLU 103 CO 0.19 -0.14 1.77 -1.58 0.01 0.00 0.00 175.26 175.51 1pus s TRP 104 N -3.24 1.84 0.32 1.61 0.51 -1.26 -3.84 118.94 114.88 1pus s TRP 104 Ca 0.01 0.68 0.10 0.00 -2.12 0.00 0.00 56.10 54.77 1pus s TRP 104 Cb 0.03 -4.14 -0.06 0.00 -0.81 0.00 0.00 33.47 28.49 1pus s TRP 104 CO -0.08 -2.64 -0.13 -1.64 -0.51 0.00 0.00 176.95 171.96 1pus s MET 105 N 5.97 1.79 -0.36 4.98 -1.94 -0.39 -4.90 119.30 124.45 1pus s MET 105 Ca 0.74 -1.86 -0.29 0.00 -1.71 0.00 0.00 55.69 52.57 1pus s MET 105 Cb -0.18 -1.75 0.02 0.00 2.01 0.00 0.00 34.83 34.93 1pus s MET 105 CO 0.30 0.21 1.08 -1.54 -0.01 0.00 0.00 175.02 175.06 1pus s SER 106 N -3.58 6.84 0.21 3.03 1.04 -1.26 0.17 113.70 120.15 1pus s SER 106 Ca 0.32 0.87 0.12 0.00 0.48 0.00 0.00 55.95 57.74 1pus s SER 106 Cb -0.00 -2.54 -0.05 0.00 0.10 0.00 0.00 66.02 63.53 1pus s SER 106 CO 0.16 -0.97 1.36 0.25 0.98 0.00 0.00 173.24 175.03 1pus h LEU 107 N 10.36 0.00 -1.87 2.42 7.12 -1.80 -3.27 115.31 128.28 1pus h LEU 107 Ca -0.21 0.00 0.08 0.00 0.13 0.00 0.00 57.88 57.88 1pus h LEU 107 Cb 1.06 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 41.18 1pus h LEU 107 CO 1.05 0.71 0.46 1.62 -0.13 0.00 0.00 178.44 182.15 1pus h VAL 108 N 0.00 0.21 -0.96 1.05 3.04 -1.90 -1.22 116.25 116.46 1pus h VAL 108 Ca -0.01 0.00 -0.47 0.00 -1.01 0.00 0.00 66.70 65.21 1pus h VAL 108 Cb 1.55 0.60 -0.42 0.00 -2.01 0.00 0.00 31.29 31.01 1pus h VAL 108 CO 0.09 0.00 -0.91 0.61 -1.01 0.00 0.00 177.57 176.35 1pus n GLY 109 N -1.40 4.58 3.74 3.17 0.00 -1.23 -5.01 105.19 109.03 1pus n GLY 109 Ca 0.04 -2.16 -0.36 0.00 0.00 0.00 0.00 46.02 43.54 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 -3.54 3.60 -0.09 0.99 0.20 -0.46 -5.02 118.68 114.35 1pus s LEU 110 Ca 0.41 2.51 0.02 0.00 0.69 0.00 0.00 54.13 57.77 1pus s LEU 110 Cb 0.40 -4.61 -0.01 0.00 -0.43 0.00 0.00 46.19 41.53 1pus s LEU 110 CO -0.04 -1.84 -0.17 0.20 -0.29 0.00 0.00 176.35 174.21 1pus s ASN 111 N -1.52 3.72 0.29 3.68 -0.87 -1.26 -4.99 114.94 114.00 1pus s ASN 111 Ca 0.80 -0.36 0.25 0.00 -1.57 0.00 0.00 52.86 51.98 1pus s ASN 111 Cb -0.34 -1.26 0.98 0.00 -0.02 0.00 0.00 41.25 40.61 1pus s ASN 111 CO 0.37 0.22 1.75 0.00 -2.57 0.00 0.00 177.10 176.88 1pus h ALA 112 N 6.26 1.00 0.01 0.60 0.00 -1.95 -2.89 119.26 122.29 1pus h ALA 112 Ca -0.31 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.57 1pus h ALA 112 Cb 1.19 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.99 1pus h ALA 112 CO 0.52 0.00 -0.12 0.22 0.00 0.00 0.00 179.25 179.87 1pus h ASP 113 N 0.00 0.08 0.01 0.00 3.58 -1.94 -3.34 116.42 114.81 1pus h ASP 113 Ca 0.00 -0.92 -0.09 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 41.48 1pus h ASP 113 CO 0.00 0.99 -0.26 -2.24 -2.88 0.00 0.00 179.24 174.86 1pus h ASP 114 N -0.83 0.40 -3.26 2.28 2.03 -1.78 -3.44 116.42 111.81 1pus h ASP 114 Ca -0.02 -0.13 -0.46 0.00 -0.73 0.00 0.00 57.03 55.69 1pus h ASP 114 Cb 1.02 -0.11 0.09 0.00 -0.83 0.00 0.00 39.33 39.51 1pus h ASP 114 CO 0.02 0.66 0.21 0.72 -1.03 0.00 0.00 179.24 179.82 1pus s PHE 115 N -4.48 2.33 0.08 4.15 -0.71 -1.10 0.11 117.98 118.37 1pus s PHE 115 Ca -0.06 0.19 -0.31 0.00 -1.04 0.00 0.00 56.93 55.71 1pus s PHE 115 Cb 0.14 -3.27 -0.08 0.00 -1.21 0.00 0.00 43.02 38.61 1pus s PHE 115 CO 0.78 -1.66 1.48 -1.25 -1.34 0.00 0.00 175.22 173.23 1pus s PRO 116 N -5.29 4.27 0.59 1.99 0.04 -1.25 -4.51 135.00 130.85 1pus s PRO 116 Ca 0.64 2.15 0.37 0.00 0.04 0.00 0.00 61.00 64.20 1pus s PRO 116 Cb -0.08 -3.39 1.78 0.00 0.04 0.00 0.00 34.50 32.84 1pus s PRO 116 CO 0.45 -0.57 2.14 -1.00 0.04 0.00 0.00 177.00 178.07 1pus h PRO 117 N 7.40 0.00 0.00 0.56 0.13 -1.85 -2.40 132.00 135.85 1pus h PRO 117 Ca -0.41 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.72 1pus h PRO 117 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 1pus h PRO 117 CO 0.90 0.02 0.00 0.00 -0.23 0.00 0.00 178.00 178.68 1pus n ALA 118 N -2.11 1.81 -1.56 -0.56 0.00 -1.26 -2.74 120.51 114.09 1pus n ALA 118 Ca -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.37 1pus n ALA 118 Cb 0.21 -1.28 0.20 0.00 0.00 0.00 0.00 19.45 18.58 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 2.15 0.09 0.00 5.03 -0.90 -4.72 115.26 115.44 1pus n ASN 119 Ca 0.05 -3.86 -0.07 0.00 0.87 0.00 0.00 54.58 51.56 1pus n ASN 119 Cb 0.19 -0.57 -0.00 0.00 -1.02 0.00 0.00 39.78 38.38 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 1.04 0.14 -0.84 3.52 5.08 -1.67 -3.25 114.58 118.61 1pus h GLU 120 Ca 0.11 -0.16 0.19 0.00 -1.00 0.00 0.00 59.36 58.50 1pus h GLU 120 Cb 1.29 0.05 -0.11 0.00 0.50 0.00 0.00 28.75 30.48 1pus h GLU 120 CO 0.20 0.92 0.34 -1.35 -1.00 0.00 0.00 179.01 178.12 1pus h PRO 121 N 0.08 0.40 0.02 2.33 0.11 -1.86 1.64 132.00 134.71 1pus h PRO 121 Ca -0.03 -0.02 -0.00 0.00 0.11 0.00 0.00 66.00 66.05 1pus h PRO 121 Cb 1.50 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.52 1pus h PRO 121 CO 0.13 0.26 -0.01 0.28 -0.21 0.00 0.00 178.00 178.45 1pus h VAL 122 N 0.41 1.48 -0.30 3.15 2.07 -1.96 -3.33 116.25 117.77 1pus h VAL 122 Ca 0.50 -1.91 -0.08 0.00 0.82 0.00 0.00 66.70 66.03 1pus h VAL 122 Cb 0.88 2.70 -0.02 0.00 -1.52 0.00 0.00 31.29 33.33 1pus h VAL 122 CO -0.49 0.47 -0.14 0.40 0.02 0.00 0.00 177.57 177.82 1pus h ILE 123 N -0.90 1.24 -0.46 4.57 1.08 -1.51 -2.61 117.51 118.92 1pus h ILE 123 Ca -0.00 -1.07 0.13 0.00 -0.39 0.00 0.00 64.86 63.53 1pus h ILE 123 Cb 0.78 1.17 -0.02 0.00 -3.07 0.00 0.00 36.82 35.68 1pus h ILE 123 CO 0.00 0.35 0.36 0.00 -0.69 0.00 0.00 178.15 178.18 1pus h ALA 124 N 1.37 2.34 0.09 1.87 0.00 0.23 1.54 119.26 126.70 1pus h ALA 124 Ca 0.09 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.97 1pus h ALA 124 Cb 0.53 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.36 1pus h ALA 124 CO 0.03 -0.60 -0.04 -0.22 0.00 0.00 0.00 179.25 178.42 1pus h LYS 125 N 0.00 -0.11 0.05 0.00 1.63 -1.57 -3.24 116.57 113.32 1pus h LYS 125 Ca 0.22 0.01 -0.23 0.00 -0.85 0.00 0.00 60.65 59.80 1pus h LYS 125 Cb 0.94 0.03 -0.01 0.00 -0.60 0.00 0.00 32.23 32.59 1pus h LYS 125 CO -0.00 0.42 -1.05 1.25 -3.45 0.00 0.00 179.45 176.62 1pus h LEU 126 N -0.86 0.26 -0.82 5.20 5.85 -1.45 -3.30 115.31 120.19 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 0.59 -0.08 -0.08 0.00 0.37 0.00 0.00 40.66 41.45 1pus h LEU 126 CO 0.02 1.14 0.44 0.50 -0.34 0.00 0.00 178.44 180.21 1pus h LYS 127 N 0.07 0.68 0.00 1.25 3.64 0.20 0.92 116.57 123.34 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 1.75 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 33.42 1pus h LYS 127 CO 0.16 0.45 0.00 -2.13 -2.27 0.00 0.00 179.45 175.66 1pus n ARG 128 N -4.81 0.03 -0.33 1.90 0.63 -1.22 -4.98 116.66 107.87 1pus n ARG 128 Ca 0.15 0.38 0.00 0.00 -0.92 0.00 0.00 57.85 57.46 1pus n ARG 128 Cb 0.34 -1.57 0.00 0.00 0.45 0.00 0.00 32.46 31.68 1pus n ARG 128 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40