#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qof s THR 2 N 0.00 0.87 0.12 0.00 2.01 -1.26 -1.29 115.64 116.09 1qof s THR 2 Ca 0.00 -0.26 0.06 0.00 0.31 0.00 0.00 61.69 61.80 1qof s THR 2 Cb 0.00 -0.88 -0.04 0.00 0.01 0.00 0.00 72.50 71.59 1qof s THR 2 CO 0.00 0.32 0.01 -0.36 -0.69 0.00 0.00 174.62 173.90 1qof s PHE 3 N 1.26 2.96 -0.03 4.92 0.08 0.55 -4.87 117.98 122.84 1qof s PHE 3 Ca -0.04 -0.06 -0.22 0.00 0.12 0.00 0.00 56.93 56.73 1qof s PHE 3 Cb -0.14 -1.49 -0.05 0.00 -0.57 0.00 0.00 43.02 40.77 1qof s PHE 3 CO -0.03 0.49 0.66 0.21 -0.10 0.00 0.00 175.22 176.45 1qof s LYS 4 N -2.51 4.40 -0.15 0.44 2.20 -1.26 -0.54 119.74 122.33 1qof s LYS 4 Ca 0.26 0.83 0.00 0.00 -0.36 0.00 0.00 55.97 56.70 1qof s LYS 4 Cb -0.11 -3.40 0.02 0.00 -1.51 0.00 0.00 37.83 32.84 1qof s LYS 4 CO 0.19 0.20 -0.12 0.08 -0.36 0.00 0.00 175.35 175.34 1qof s VAL 5 N 0.34 1.44 -0.27 4.02 1.01 0.12 -1.07 120.40 125.99 1qof s VAL 5 Ca 0.35 -0.58 -0.10 0.00 0.00 0.00 0.00 61.98 61.64 1qof s VAL 5 Cb -0.18 -1.39 -0.04 0.00 0.00 0.00 0.00 36.38 34.76 1qof s VAL 5 CO 0.18 0.41 0.16 -0.89 0.00 0.00 0.00 175.10 174.95 1qof s THR 6 N 1.53 5.08 -0.22 3.92 2.01 -0.12 -0.64 115.64 127.19 1qof s THR 6 Ca 0.04 0.09 -0.08 0.00 0.31 0.00 0.00 61.69 62.06 1qof s THR 6 Cb -0.13 -3.40 -0.04 0.00 0.01 0.00 0.00 72.50 68.94 1qof s THR 6 CO -0.10 0.29 0.08 -0.76 -0.69 0.00 0.00 174.62 173.44 1qof s LEU 7 N 1.60 3.64 -0.15 4.42 1.43 0.17 -0.99 118.68 128.80 1qof s LEU 7 Ca 0.07 -0.07 0.00 0.00 -1.03 0.00 0.00 54.13 53.10 1qof s LEU 7 Cb -0.15 -1.96 -0.00 0.00 0.03 0.00 0.00 46.19 44.11 1qof s LEU 7 CO 0.08 0.05 -0.15 -0.63 0.23 0.00 0.00 176.35 175.93 1qof s ILE 8 N 1.11 2.73 -0.62 -0.59 1.01 0.28 -1.12 121.20 124.00 1qof s ILE 8 Ca 0.05 -0.75 -0.05 0.00 0.00 0.00 0.00 60.65 59.89 1qof s ILE 8 Cb -0.14 -2.15 0.16 0.00 0.01 0.00 0.00 42.46 40.34 1qof s ILE 8 CO 0.03 0.52 0.46 0.21 0.00 0.00 0.00 174.94 176.16 1qof s ASN 9 N 0.73 5.53 0.20 3.58 3.84 -0.67 -0.54 114.94 127.61 1qof s ASN 9 Ca -0.06 -2.66 -0.11 0.00 0.21 0.00 0.00 52.86 50.24 1qof s ASN 9 Cb -0.15 -1.93 0.22 0.00 -0.55 0.00 0.00 41.25 38.84 1qof s ASN 9 CO 0.01 -0.45 1.74 -0.33 -2.79 0.00 0.00 177.10 175.28 1qof h GLU 10 N 7.39 0.35 -0.26 0.43 5.08 -1.85 0.81 114.58 126.53 1qof h GLU 10 Ca -0.03 -0.02 0.05 0.00 -1.00 0.00 0.00 59.36 58.36 1qof h GLU 10 Cb 0.99 -0.08 -0.04 0.00 0.50 0.00 0.00 28.75 30.11 1qof h GLU 10 CO 0.73 0.23 -0.02 0.00 -1.00 0.00 0.00 179.01 178.95 1qof h ALA 11 N 1.38 0.20 -0.00 3.43 0.00 -1.93 -2.30 119.26 120.04 1qof h ALA 11 Ca 0.27 0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.27 1qof h ALA 11 Cb 0.32 0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.26 1qof h ALA 11 CO -0.29 -0.44 -0.31 0.39 0.00 0.00 0.00 179.25 178.61 1qof n GLU 12 N -5.18 0.24 -3.60 0.00 -0.58 -1.07 -4.96 120.64 105.50 1qof n GLU 12 Ca -0.01 -0.11 -0.21 0.00 -0.42 0.00 0.00 57.16 56.41 1qof n GLU 12 Cb 0.14 -1.50 0.06 0.00 -0.57 0.00 0.00 31.44 29.58 1qof n GLU 12 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1qof n GLY 13 N 1.44 -0.38 3.59 0.62 0.00 0.27 -5.01 105.19 105.72 1qof n GLY 13 Ca 0.08 0.14 -0.23 0.00 0.00 0.00 0.00 46.02 46.01 1qof n GLY 13 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1qof s THR 14 N -3.45 3.10 -0.07 2.61 -4.23 -0.75 -4.97 115.64 107.88 1qof s THR 14 Ca 0.17 -2.07 -0.03 0.00 -1.18 0.00 0.00 61.69 58.57 1qof s THR 14 Cb -0.08 -2.67 0.04 0.00 1.34 0.00 0.00 72.50 71.13 1qof s THR 14 CO 0.77 -0.38 0.15 -0.75 -0.54 0.00 0.00 174.62 173.87 1qof s LYS 15 N -3.62 0.10 -0.01 3.99 2.20 -1.26 -1.67 119.74 119.46 1qof s LYS 15 Ca 0.31 0.38 0.04 0.00 -0.36 0.00 0.00 55.97 56.34 1qof s LYS 15 Cb -0.06 -0.17 -0.01 0.00 -1.51 0.00 0.00 37.83 36.08 1qof s LYS 15 CO 0.18 -0.16 -0.14 -1.01 -0.36 0.00 0.00 175.35 173.86 1qof s HIS 16 N 1.16 1.32 -0.15 4.03 3.76 -0.27 -4.97 115.29 120.16 1qof s HIS 16 Ca -0.09 -0.26 -0.01 0.00 -0.15 0.00 0.00 55.06 54.55 1qof s HIS 16 Cb -0.11 -0.86 -0.01 0.00 1.11 0.00 0.00 32.58 32.71 1qof s HIS 16 CO -0.06 -0.04 -0.12 -2.00 -0.85 0.00 0.00 174.74 171.67 1qof s GLU 17 N -0.28 3.35 0.18 1.40 2.12 -1.26 0.41 118.70 124.62 1qof s GLU 17 Ca 0.04 -0.69 0.03 0.00 0.36 0.00 0.00 54.97 54.72 1qof s GLU 17 Cb -0.06 -2.68 -0.05 0.00 0.26 0.00 0.00 34.13 31.60 1qof s GLU 17 CO -0.00 0.11 -0.04 0.96 -0.54 0.00 0.00 175.26 175.75 1qof s ILE 18 N 0.61 0.98 -0.17 -3.70 -4.36 0.18 -4.98 121.20 109.76 1qof s ILE 18 Ca -0.07 -2.03 -0.02 0.00 -0.26 0.00 0.00 60.65 58.27 1qof s ILE 18 Cb -0.15 -2.08 -0.02 0.00 1.25 0.00 0.00 42.46 41.46 1qof s ILE 18 CO 0.03 -0.54 -0.08 -1.61 0.24 0.00 0.00 174.94 172.99 1qof s GLU 19 N -3.83 3.45 -0.07 0.37 0.41 -1.26 -0.71 118.70 117.06 1qof s GLU 19 Ca 0.22 -0.62 0.03 0.00 -0.41 0.00 0.00 54.97 54.19 1qof s GLU 19 Cb 0.05 -2.84 0.01 0.00 -1.78 0.00 0.00 34.13 29.56 1qof s GLU 19 CO 0.04 0.07 -0.15 0.08 -0.49 0.00 0.00 175.26 174.81 1qof s VAL 20 N 0.78 1.32 0.60 2.63 1.01 0.30 -4.93 120.40 122.11 1qof s VAL 20 Ca -0.03 -0.59 -0.19 0.00 0.00 0.00 0.00 61.98 61.17 1qof s VAL 20 Cb -0.15 -1.18 -0.03 0.00 0.00 0.00 0.00 36.38 35.02 1qof s VAL 20 CO 0.02 0.39 1.21 -2.84 0.00 0.00 0.00 175.10 173.88 1qof s PRO 21 N 0.57 2.92 0.01 2.72 0.02 -1.26 -0.33 135.00 139.64 1qof s PRO 21 Ca -0.15 1.84 0.07 0.00 0.02 0.00 0.00 61.00 62.78 1qof s PRO 21 Cb -0.16 -1.92 0.31 0.00 0.02 0.00 0.00 34.50 32.75 1qof s PRO 21 CO 0.05 -1.25 1.23 -0.40 -0.33 0.00 0.00 177.00 176.30 1qof n ASP 22 N -1.65 0.02 -0.46 2.53 5.68 -0.41 -1.88 116.55 120.38 1qof n ASP 22 Ca 0.14 0.51 0.07 0.00 -0.50 0.00 0.00 54.79 55.01 1qof n ASP 22 Cb 0.50 -0.51 0.18 0.00 -1.14 0.00 0.00 41.12 40.15 1qof n ASP 22 CO 0.00 0.00 0.00 -0.90 -1.33 0.00 0.00 177.20 174.97 1qof n ASP 23 N -1.53 2.51 -4.12 -1.12 5.75 -1.26 -4.72 116.55 112.06 1qof n ASP 23 Ca 0.02 -3.33 -0.24 0.00 -0.01 0.00 0.00 54.79 51.22 1qof n ASP 23 Cb 0.08 -0.50 -0.15 0.00 -1.03 0.00 0.00 41.12 39.52 1qof n ASP 23 CO 0.00 0.00 0.00 -0.70 -0.11 0.00 0.00 177.20 176.39 1qof s GLU 24 N -2.99 1.37 0.54 0.11 2.12 -0.79 -5.12 118.70 113.94 1qof s GLU 24 Ca 0.37 -0.55 -0.20 0.00 0.36 0.00 0.00 54.97 54.95 1qof s GLU 24 Cb 0.33 -1.28 -0.06 0.00 0.26 0.00 0.00 34.13 33.38 1qof s GLU 24 CO 0.02 0.29 1.15 0.71 -0.54 0.00 0.00 175.26 176.89 1qof s TYR 25 N -0.21 2.64 0.15 5.30 2.02 -1.26 -4.47 117.35 121.51 1qof s TYR 25 Ca 0.03 1.53 -0.17 0.00 -0.37 0.00 0.00 57.07 58.10 1qof s TYR 25 Cb -0.08 -3.35 0.05 0.00 -0.40 0.00 0.00 41.96 38.19 1qof s TYR 25 CO 0.00 -1.71 1.74 0.82 -1.57 0.00 0.00 175.55 174.84 1qof h ILE 26 N 1.25 0.88 -0.44 2.71 2.04 -1.07 -2.48 117.51 120.41 1qof h ILE 26 Ca -0.50 -0.08 0.09 0.00 1.00 0.00 0.00 64.86 65.36 1qof h ILE 26 Cb 1.27 0.62 -0.08 0.00 -0.74 0.00 0.00 36.82 37.89 1qof h ILE 26 CO 0.57 0.04 -0.08 0.25 0.00 0.00 0.00 178.15 178.93 1qof h LEU 27 N 0.24 -0.35 -0.53 1.44 5.85 -1.68 -0.44 115.31 119.84 1qof h LEU 27 Ca 0.16 0.12 0.02 0.00 0.84 0.00 0.00 57.88 59.02 1qof h LEU 27 Cb 0.15 0.25 -0.03 0.00 0.37 0.00 0.00 40.66 41.39 1qof h LEU 27 CO -0.18 -0.13 0.32 0.44 -0.34 0.00 0.00 178.44 178.56 1qof h ASP 28 N 0.02 0.52 -0.51 1.25 3.32 -1.79 -1.90 116.42 117.34 1qof h ASP 28 Ca 0.21 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.25 1qof h ASP 28 Cb 0.32 -0.11 -0.02 0.00 0.22 0.00 0.00 39.33 39.74 1qof h ASP 28 CO -0.43 0.37 0.26 0.00 -1.72 0.00 0.00 179.24 177.72 1qof h ALA 29 N 1.23 0.65 -0.49 3.45 0.00 -0.90 -1.78 119.26 121.41 1qof h ALA 29 Ca 0.21 -0.11 0.04 0.00 0.00 0.00 0.00 54.91 55.05 1qof h ALA 29 Cb 0.01 -0.20 -0.04 0.00 0.00 0.00 0.00 17.79 17.56 1qof h ALA 29 CO -0.09 0.20 0.27 0.00 0.00 0.00 0.00 179.25 179.62 1qof h ALA 30 N 1.10 0.63 -0.33 0.00 0.00 -0.80 -1.24 119.26 118.62 1qof h ALA 30 Ca 0.18 0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.09 1qof h ALA 30 Cb 0.09 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 1qof h ALA 30 CO -0.03 -0.07 0.19 0.93 0.00 0.00 0.00 179.25 180.27 1qof h GLU 31 N 0.52 0.45 -0.14 0.00 5.08 -1.11 0.18 114.58 119.57 1qof h GLU 31 Ca 0.21 -0.05 -0.00 0.00 -1.00 0.00 0.00 59.36 58.52 1qof h GLU 31 Cb 0.09 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.24 1qof h GLU 31 CO -0.13 0.37 0.08 0.93 -1.00 0.00 0.00 179.01 179.26 1qof h GLU 32 N 0.41 0.18 -0.18 2.33 5.08 -1.10 -0.30 114.58 121.00 1qof h GLU 32 Ca 0.12 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.46 1qof h GLU 32 Cb 0.04 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1qof h GLU 32 CO -0.02 0.14 0.00 1.04 -1.00 0.00 0.00 179.01 179.17 1qof n GLN 33 N -4.50 1.67 -0.09 2.33 6.02 -0.49 -4.92 117.38 117.41 1qof n GLN 33 Ca -0.01 -1.02 0.00 0.00 -0.01 0.00 0.00 57.00 55.96 1qof n GLN 33 Cb 0.09 -1.36 0.00 0.00 1.02 0.00 0.00 30.24 30.00 1qof n GLN 33 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1qof n GLY 34 N 1.08 0.88 3.09 1.08 0.00 -0.12 -5.05 105.19 106.15 1qof n GLY 34 Ca 0.15 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.84 1qof n GLY 34 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1qof s TYR 35 N -2.03 3.27 0.15 1.61 2.02 0.58 -4.99 117.35 117.97 1qof s TYR 35 Ca 0.00 -2.25 -0.30 0.00 -0.37 0.00 0.00 57.07 54.15 1qof s TYR 35 Cb 0.00 -1.96 -0.07 0.00 -0.40 0.00 0.00 41.96 39.53 1qof s TYR 35 CO 0.00 -0.87 1.00 -0.51 -1.57 0.00 0.00 175.55 173.61 1qof s ASP 36 N 1.13 7.45 0.13 2.29 1.01 -1.26 -3.03 116.67 124.38 1qof s ASP 36 Ca -0.08 1.91 0.06 0.00 0.71 0.00 0.00 52.55 55.15 1qof s ASP 36 Cb -0.20 -2.60 -0.04 0.00 1.01 0.00 0.00 42.92 41.09 1qof s ASP 36 CO -0.04 -0.08 -0.14 -0.76 0.21 0.00 0.00 175.17 174.36 1qof s LEU 37 N -0.32 2.43 0.44 1.23 1.43 -1.26 -5.06 118.68 117.57 1qof s LEU 37 Ca 0.47 -0.85 -0.25 0.00 -1.03 0.00 0.00 54.13 52.47 1qof s LEU 37 Cb -0.26 -0.55 -0.08 0.00 0.03 0.00 0.00 46.19 45.34 1qof s LEU 37 CO 0.32 -0.16 1.32 -2.16 0.23 0.00 0.00 176.35 175.89 1qof s PRO 38 N -2.85 3.76 0.13 1.29 0.04 -1.26 -5.03 135.00 131.08 1qof s PRO 38 Ca 0.11 2.17 -0.25 0.00 0.04 0.00 0.00 61.00 63.07 1qof s PRO 38 Cb -0.04 -2.62 0.07 0.00 0.04 0.00 0.00 34.50 31.95 1qof s PRO 38 CO 0.03 -0.66 0.77 -0.59 0.04 0.00 0.00 177.00 176.59 1qof s PHE 39 N -1.29 -0.35 0.00 0.56 -0.12 -1.26 -3.86 117.98 111.66 1qof s PHE 39 Ca 0.61 0.11 0.00 0.00 -0.05 0.00 0.00 56.93 57.59 1qof s PHE 39 Cb -0.38 0.59 0.00 0.00 -0.63 0.00 0.00 43.02 42.60 1qof s PHE 39 CO 0.48 -0.81 0.00 0.45 -0.05 0.00 0.00 175.22 175.29 1qof n SER 40 N -0.37 0.00 0.01 1.98 2.88 -1.26 -4.93 113.62 111.94 1qof n SER 40 Ca -0.10 0.00 -0.02 0.00 -1.33 0.00 0.00 58.87 57.42 1qof n SER 40 Cb 0.62 0.00 0.25 0.00 -0.75 0.00 0.00 64.21 64.33 1qof n SER 40 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1qof n ARG 42 N -4.19 -1.33 -0.34 0.00 1.74 -1.26 -4.83 116.66 106.45 1qof n ARG 42 Ca 0.00 0.95 0.04 0.00 -0.77 0.00 0.00 57.85 58.08 1qof n ARG 42 Cb 0.33 -5.20 0.06 0.00 -1.02 0.00 0.00 32.46 26.64 1qof n ARG 42 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1qof n ALA 43 N 1.25 2.13 -1.93 7.54 0.00 -1.26 -4.89 120.51 123.35 1qof n ALA 43 Ca -0.13 -1.72 -0.10 0.00 0.00 0.00 0.00 53.44 51.48 1qof n ALA 43 Cb 0.54 -0.45 -0.02 0.00 0.00 0.00 0.00 19.45 19.52 1qof n ALA 43 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1qof n GLY 44 N -0.60 0.31 0.33 0.00 0.00 -1.26 -4.82 105.19 99.15 1qof n GLY 44 Ca 0.07 -0.48 0.08 0.00 0.00 0.00 0.00 46.02 45.68 1qof n GLY 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qof n ALA 45 N -0.69 2.70 -3.55 4.61 0.00 -1.26 -0.06 120.51 122.26 1qof n ALA 45 Ca -0.12 -2.72 -0.05 0.00 0.00 0.00 0.00 53.44 50.56 1qof n ALA 45 Cb 0.52 -0.39 -0.00 0.00 0.00 0.00 0.00 19.45 19.57 1qof n ALA 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1qof n SER 47 N -1.59 2.09 -0.30 0.00 3.41 -1.26 -4.76 113.62 111.22 1qof n SER 47 Ca -0.02 -1.77 0.04 0.00 -0.26 0.00 0.00 58.87 56.86 1qof n SER 47 Cb 0.35 -0.07 0.18 0.00 -0.26 0.00 0.00 64.21 64.41 1qof n SER 47 CO 0.00 0.00 0.00 0.74 -0.16 0.00 0.00 175.04 175.62 1qof h THR 48 N 0.84 0.89 -0.41 6.66 2.02 -1.95 -2.41 112.91 118.55 1qof h THR 48 Ca 0.00 -0.27 0.00 0.00 0.77 0.00 0.00 66.41 66.91 1qof h THR 48 Cb 0.48 0.04 0.00 0.00 -1.74 0.00 0.00 68.15 66.92 1qof h THR 48 CO 0.00 0.14 0.00 0.00 0.37 0.00 0.00 175.52 176.03 1qof n ALA 50 N 0.60 2.45 -2.40 0.00 0.00 -0.91 -2.74 120.51 117.52 1qof n ALA 50 Ca 0.17 0.35 -0.20 0.00 0.00 0.00 0.00 53.44 53.76 1qof n ALA 50 Cb 0.64 -2.44 -0.10 0.00 0.00 0.00 0.00 19.45 17.56 1qof n ALA 50 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 1qof s GLY 51 N 0.12 2.04 -0.08 0.00 0.00 0.47 -1.62 107.32 108.25 1qof s GLY 51 Ca 0.58 -1.82 0.00 0.00 0.00 0.00 0.00 44.72 43.48 1qof s GLY 51 CO 0.58 -1.71 -0.07 1.25 0.00 0.00 0.00 173.10 173.15 1qof s LYS 52 N -3.90 1.27 0.23 2.90 2.20 0.57 -1.04 119.74 121.97 1qof s LYS 52 Ca 0.35 -0.20 -0.30 0.00 -0.36 0.00 0.00 55.97 55.46 1qof s LYS 52 Cb 0.07 -1.29 -0.09 0.00 -1.51 0.00 0.00 37.83 35.00 1qof s LYS 52 CO 0.15 -0.17 1.33 -0.51 -0.36 0.00 0.00 175.35 175.79 1qof s LEU 53 N 1.36 4.42 -0.25 5.43 1.43 0.48 -0.65 118.68 130.89 1qof s LEU 53 Ca -0.03 2.49 -0.04 0.00 -1.03 0.00 0.00 54.13 55.52 1qof s LEU 53 Cb -0.14 -3.62 -0.14 0.00 0.03 0.00 0.00 46.19 42.33 1qof s LEU 53 CO -0.03 -0.55 -0.26 0.52 0.23 0.00 0.00 176.35 176.26 1qof n VAL 54 N 2.25 1.39 -3.49 -1.59 0.31 0.28 -4.91 118.33 112.58 1qof n VAL 54 Ca 0.05 -0.46 -0.12 0.00 -0.01 0.00 0.00 64.34 63.80 1qof n VAL 54 Cb 0.42 -1.54 -0.03 0.00 -0.91 0.00 0.00 33.84 31.78 1qof n VAL 54 CO 0.00 0.00 0.00 -0.94 -1.32 0.00 0.00 176.83 174.57 1qof s SER 55 N -6.70 -0.48 0.00 4.52 1.04 -1.01 -4.97 113.70 106.10 1qof s SER 55 Ca -0.34 -0.04 0.00 0.00 0.48 0.00 0.00 55.95 56.05 1qof s SER 55 Cb 0.10 0.56 0.00 0.00 0.10 0.00 0.00 66.02 66.78 1qof s SER 55 CO 0.51 -0.91 0.00 0.61 0.98 0.00 0.00 173.24 174.43 1qof n GLY 56 N -0.24 -0.55 3.31 7.32 0.00 -1.26 -1.30 105.19 112.47 1qof n GLY 56 Ca -0.17 -1.77 -0.16 0.00 0.00 0.00 0.00 46.02 43.91 1qof n GLY 56 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1qof s THR 57 N -1.17 1.01 0.22 2.61 -4.23 -1.26 -4.95 115.64 107.87 1qof s THR 57 Ca 0.00 -2.03 -0.05 0.00 -1.18 0.00 0.00 61.69 58.43 1qof s THR 57 Cb 0.00 -2.26 -0.03 0.00 1.34 0.00 0.00 72.50 71.55 1qof s THR 57 CO 0.00 -0.39 0.27 0.68 -0.54 0.00 0.00 174.62 174.64 1qof s VAL 58 N -3.44 0.00 -0.27 2.29 -7.23 -1.26 -1.57 120.40 108.92 1qof s VAL 58 Ca 0.27 -1.78 0.02 0.00 -1.81 0.00 0.00 61.98 58.68 1qof s VAL 58 Cb 0.05 -2.40 0.06 0.00 0.56 0.00 0.00 36.38 34.66 1qof s VAL 58 CO 0.07 0.00 -0.08 -0.62 -0.31 0.00 0.00 175.10 174.16 1qof s ASP 59 N -3.11 4.57 -0.22 4.85 2.15 0.13 -4.79 116.67 120.25 1qof s ASP 59 Ca 0.33 -1.37 0.12 0.00 0.43 0.00 0.00 52.55 52.06 1qof s ASP 59 Cb 0.04 -1.60 0.44 0.00 -0.30 0.00 0.00 42.92 41.51 1qof s ASP 59 CO 0.11 -0.21 1.20 0.00 -0.17 0.00 0.00 175.17 176.10 1qof n GLN 60 N 4.48 2.20 0.26 4.34 10.64 -1.26 -1.03 117.38 137.01 1qof n GLN 60 Ca -0.14 -3.52 0.16 0.00 -1.83 0.00 0.00 57.00 51.68 1qof n GLN 60 Cb 0.42 -1.71 0.77 0.00 -0.86 0.00 0.00 30.24 28.87 1qof n GLN 60 CO 0.00 0.00 0.00 0.66 -1.83 0.00 0.00 177.06 175.89 1qof h SER 61 N 1.57 0.00 1.10 2.61 4.64 -1.94 0.21 113.55 121.74 1qof h SER 61 Ca 0.10 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.42 1qof h SER 61 Cb 1.31 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.40 1qof h SER 61 CO 0.31 0.00 0.00 0.47 -0.87 0.00 0.00 176.83 176.74 1qof n ASP 62 N -3.12 0.18 -4.79 4.97 8.00 -1.26 -4.90 116.55 115.62 1qof n ASP 62 Ca 0.01 0.52 -0.33 0.00 0.71 0.00 0.00 54.79 55.70 1qof n ASP 62 Cb 0.47 -0.57 0.02 0.00 -0.02 0.00 0.00 41.12 41.02 1qof n ASP 62 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1qof s GLN 63 N -3.02 3.23 0.00 -1.24 1.03 0.75 -4.76 119.66 115.64 1qof s GLN 63 Ca 0.13 1.27 0.00 0.00 0.04 0.00 0.00 55.36 56.80 1qof s GLN 63 Cb 0.17 -2.02 0.00 0.00 0.03 0.00 0.00 33.01 31.20 1qof s GLN 63 CO 0.54 -0.89 0.00 -1.13 -2.54 0.00 0.00 175.29 171.27 1qof n SER 64 N -2.03 0.00 0.12 12.60 3.41 0.92 -4.92 113.62 123.72 1qof n SER 64 Ca 0.09 -0.07 -0.21 0.00 -0.26 0.00 0.00 58.87 58.42 1qof n SER 64 Cb 0.53 0.02 -0.15 0.00 -0.26 0.00 0.00 64.21 64.35 1qof n SER 64 CO 0.00 0.00 0.00 0.15 -0.16 0.00 0.00 175.04 175.03 1qof h PHE 65 N 0.00 0.75 -3.41 7.33 3.57 -1.83 -3.47 116.94 119.88 1qof h PHE 65 Ca 0.00 -0.55 -0.53 0.00 3.53 0.00 0.00 57.97 60.42 1qof h PHE 65 Cb 0.03 -0.03 -0.02 0.00 2.79 0.00 0.00 35.95 38.72 1qof h PHE 65 CO 0.00 1.45 0.40 -0.51 -2.23 0.00 0.00 178.31 177.42 1qof s LEU 66 N -7.36 4.40 0.93 0.59 1.43 -1.26 -5.02 118.68 112.39 1qof s LEU 66 Ca -0.08 1.75 -0.14 0.00 -1.03 0.00 0.00 54.13 54.64 1qof s LEU 66 Cb 0.05 -3.58 0.20 0.00 0.03 0.00 0.00 46.19 42.89 1qof s LEU 66 CO 0.91 -0.25 1.28 1.51 0.23 0.00 0.00 176.35 180.03 1qof s ASP 67 N 0.79 3.24 0.27 2.29 1.47 -1.26 -4.85 116.67 118.62 1qof s ASP 67 Ca 0.52 0.13 -0.04 0.00 1.18 0.00 0.00 52.55 54.34 1qof s ASP 67 Cb -0.23 -0.19 0.33 0.00 -0.34 0.00 0.00 42.92 42.49 1qof s ASP 67 CO 0.29 -2.64 1.89 0.44 0.68 0.00 0.00 175.17 175.83 1qof h ASP 68 N -1.49 0.99 -0.57 2.11 3.32 -1.99 -2.12 116.42 116.67 1qof h ASP 68 Ca -0.43 -0.08 -0.07 0.00 0.02 0.00 0.00 57.03 56.47 1qof h ASP 68 Cb 1.23 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 40.51 1qof h ASP 68 CO 0.37 0.80 0.08 0.44 -1.72 0.00 0.00 179.24 179.21 1qof h ASP 69 N 1.12 0.92 -0.54 6.45 3.32 -1.98 0.12 116.42 125.81 1qof h ASP 69 Ca 0.28 -0.27 -0.08 0.00 0.02 0.00 0.00 57.03 56.99 1qof h ASP 69 Cb 0.03 -0.24 -0.02 0.00 0.22 0.00 0.00 39.33 39.31 1qof h ASP 69 CO -0.05 0.95 0.05 0.11 -1.72 0.00 0.00 179.24 178.59 1qof h LYS 70 N 0.85 0.97 -0.24 3.56 1.57 -1.88 -0.62 116.57 120.77 1qof h LYS 70 Ca 0.17 -0.26 -0.01 0.00 -1.87 0.00 0.00 60.65 58.68 1qof h LYS 70 Cb 0.43 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.62 1qof h LYS 70 CO 0.01 0.92 0.10 0.82 -0.57 0.00 0.00 179.45 180.74 1qof h ILE 71 N 0.90 1.16 -0.17 1.86 2.04 -1.07 -1.95 117.51 120.29 1qof h ILE 71 Ca 0.18 -0.48 -0.02 0.00 1.00 0.00 0.00 64.86 65.54 1qof h ILE 71 Cb 0.46 1.03 -0.01 0.00 -0.74 0.00 0.00 36.82 37.56 1qof h ILE 71 CO 0.02 0.16 0.04 -0.33 0.00 0.00 0.00 178.15 178.03 1qof h GLU 72 N 0.25 0.24 0.00 2.37 5.08 -0.32 0.20 114.58 122.40 1qof h GLU 72 Ca 0.08 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 1qof h GLU 72 Cb 0.16 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.36 1qof h GLU 72 CO -0.01 0.23 0.00 0.00 -1.00 0.00 0.00 179.01 178.23 1qof n ALA 73 N -2.50 2.26 -0.24 3.43 0.00 -0.28 -4.87 120.51 118.30 1qof n ALA 73 Ca -0.00 -0.13 0.00 0.00 0.00 0.00 0.00 53.44 53.31 1qof n ALA 73 Cb 0.14 -1.36 0.00 0.00 0.00 0.00 0.00 19.45 18.23 1qof n ALA 73 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1qof n GLY 74 N 0.46 0.79 3.78 0.00 0.00 0.06 -4.88 105.19 105.39 1qof n GLY 74 Ca 0.15 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.80 1qof n GLY 74 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1qof s TYR 75 N -2.17 3.23 -0.02 1.61 2.02 -0.79 -0.39 117.35 120.85 1qof s TYR 75 Ca 0.00 1.63 -0.03 0.00 -0.37 0.00 0.00 57.07 58.30 1qof s TYR 75 Cb 0.00 -3.16 0.00 0.00 -0.40 0.00 0.00 41.96 38.40 1qof s TYR 75 CO 0.00 -0.74 0.06 0.08 -1.57 0.00 0.00 175.55 173.39 1qof s VAL 76 N -1.63 0.03 -0.58 0.71 1.01 -0.20 -4.60 120.40 115.12 1qof s VAL 76 Ca 0.58 -0.22 -0.19 0.00 0.00 0.00 0.00 61.98 62.15 1qof s VAL 76 Cb -0.23 -0.17 0.10 0.00 0.00 0.00 0.00 36.38 36.08 1qof s VAL 76 CO 0.29 -0.12 0.69 -0.76 0.00 0.00 0.00 175.10 175.20 1qof s LEU 77 N -0.36 5.39 0.62 3.92 1.43 -1.26 -0.40 118.68 128.02 1qof s LEU 77 Ca -0.04 -1.41 0.34 0.00 -1.03 0.00 0.00 54.13 51.99 1qof s LEU 77 Cb -0.03 -2.31 1.96 0.00 0.03 0.00 0.00 46.19 45.84 1qof s LEU 77 CO 0.00 -1.09 2.22 0.71 0.23 0.00 0.00 176.35 178.42 1qof h THR 78 N 5.92 0.29 0.00 5.49 1.35 -1.87 -2.33 112.91 121.76 1qof h THR 78 Ca -0.29 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.57 1qof h THR 78 Cb 1.09 0.92 0.00 0.00 -1.73 0.00 0.00 68.15 68.43 1qof h THR 78 CO 1.09 0.00 0.00 0.00 -0.25 0.00 0.00 175.52 176.36 1qof n VAL 80 N -2.21 0.56 -4.35 0.00 0.24 -0.90 -4.81 118.33 106.86 1qof n VAL 80 Ca 0.03 -1.15 -0.34 0.00 -2.04 0.00 0.00 64.34 60.85 1qof n VAL 80 Cb 0.29 0.50 -0.13 0.00 -1.47 0.00 0.00 33.84 33.03 1qof n VAL 80 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1qof s ALA 81 N -0.83 2.92 -0.17 2.33 0.00 -1.09 -4.37 121.76 120.55 1qof s ALA 81 Ca 0.23 -0.90 -0.08 0.00 0.00 0.00 0.00 51.96 51.20 1qof s ALA 81 Cb 0.24 -1.56 -0.04 0.00 0.00 0.00 0.00 23.12 21.76 1qof s ALA 81 CO -0.07 0.08 0.12 0.71 0.00 0.00 0.00 175.76 176.59 1qof s TYR 82 N 0.60 3.43 0.30 0.00 2.02 -0.20 -0.84 117.35 122.67 1qof s TYR 82 Ca -0.03 0.35 -0.28 0.00 -0.37 0.00 0.00 57.07 56.73 1qof s TYR 82 Cb -0.15 -2.06 -0.09 0.00 -0.40 0.00 0.00 41.96 39.26 1qof s TYR 82 CO 0.03 0.42 1.06 -1.25 -1.57 0.00 0.00 175.55 174.24 1qof s PRO 83 N -0.14 4.58 0.00 -1.71 0.04 -1.26 0.22 135.00 136.72 1qof s PRO 83 Ca 0.10 1.69 0.04 0.00 0.04 0.00 0.00 61.00 62.87 1qof s PRO 83 Cb -0.12 -3.06 0.11 0.00 0.04 0.00 0.00 34.50 31.47 1qof s PRO 83 CO 0.00 0.19 1.02 0.25 0.04 0.00 0.00 177.00 178.51 1qof n THR 84 N 0.97 0.83 -3.95 1.26 -2.24 -0.61 -4.70 114.28 105.84 1qof n THR 84 Ca 0.00 -0.91 0.01 0.00 -2.27 0.00 0.00 64.05 60.87 1qof n THR 84 Cb 0.46 0.60 0.02 0.00 -2.10 0.00 0.00 70.33 69.31 1qof n THR 84 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 1qof n SER 85 N -0.03 -1.32 -4.74 3.42 3.41 -1.22 -4.85 113.62 108.28 1qof n SER 85 Ca 0.04 -1.48 -0.41 0.00 -0.26 0.00 0.00 58.87 56.77 1qof n SER 85 Cb 0.28 2.10 -0.03 0.00 -0.26 0.00 0.00 64.21 66.30 1qof n SER 85 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1qof s ASP 86 N -3.52 7.03 0.09 4.04 1.01 -1.26 -4.67 116.67 119.38 1qof s ASP 86 Ca 0.26 2.31 0.06 0.00 0.71 0.00 0.00 52.55 55.89 1qof s ASP 86 Cb -0.01 -2.61 -0.03 0.00 1.01 0.00 0.00 42.92 41.27 1qof s ASP 86 CO 0.02 -0.41 -0.15 -0.69 0.21 0.00 0.00 175.17 174.14 1qof s VAL 87 N -0.15 1.28 -0.13 -1.27 1.01 -0.24 -4.07 120.40 116.83 1qof s VAL 87 Ca 0.53 -1.47 0.01 0.00 0.00 0.00 0.00 61.98 61.05 1qof s VAL 87 Cb -0.34 -1.30 0.02 0.00 0.00 0.00 0.00 36.38 34.76 1qof s VAL 87 CO 0.38 -0.26 -0.15 -0.69 0.00 0.00 0.00 175.10 174.38 1qof s VAL 88 N -1.53 1.59 0.02 2.92 1.01 -0.42 -0.95 120.40 123.05 1qof s VAL 88 Ca 0.03 -0.67 0.01 0.00 0.00 0.00 0.00 61.98 61.34 1qof s VAL 88 Cb -0.08 -1.47 -0.02 0.00 0.00 0.00 0.00 36.38 34.81 1qof s VAL 88 CO 0.03 0.46 -0.04 -0.51 0.00 0.00 0.00 175.10 175.04 1qof s ILE 89 N 1.24 0.22 -0.10 2.22 2.07 -0.16 -0.56 121.20 126.13 1qof s ILE 89 Ca -0.00 -0.71 -0.18 0.00 -1.41 0.00 0.00 60.65 58.35 1qof s ILE 89 Cb -0.14 -0.30 -0.04 0.00 0.13 0.00 0.00 42.46 42.11 1qof s ILE 89 CO -0.07 -0.31 0.48 -1.10 -1.91 0.00 0.00 174.94 172.03 1qof s GLN 90 N -1.07 4.30 0.61 3.50 -0.21 0.17 -0.56 119.66 126.40 1qof s GLN 90 Ca -0.10 0.46 0.09 0.00 0.02 0.00 0.00 55.36 55.84 1qof s GLN 90 Cb -0.07 -3.41 0.10 0.00 1.00 0.00 0.00 33.01 30.63 1qof s GLN 90 CO -0.00 0.22 0.84 0.95 -2.12 0.00 0.00 175.29 175.18 1qof s THR 91 N 0.40 2.00 -1.47 -0.19 -4.23 0.30 -0.32 115.64 112.14 1qof s THR 91 Ca 0.26 -0.98 -0.08 0.00 -1.18 0.00 0.00 61.69 59.71 1qof s THR 91 Cb -0.15 -2.02 0.05 0.00 1.34 0.00 0.00 72.50 71.72 1qof s THR 91 CO 0.11 0.00 0.76 1.41 -0.54 0.00 0.00 174.62 176.36 1qof n HIS 92 N -2.34 -1.98 -0.17 3.99 8.25 -1.22 -4.73 115.22 117.02 1qof n HIS 92 Ca 0.17 0.84 0.11 0.00 -0.26 0.00 0.00 57.72 58.58 1qof n HIS 92 Cb 0.62 -3.91 0.30 0.00 1.12 0.00 0.00 29.99 28.12 1qof n HIS 92 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1qof n LYS 93 N -4.47 2.58 -0.26 -0.41 4.76 -0.64 -4.61 118.16 115.12 1qof n LYS 93 Ca -0.13 -2.46 0.05 0.00 -2.87 0.00 0.00 58.31 52.91 1qof n LYS 93 Cb 0.60 -1.53 0.19 0.00 -1.84 0.00 0.00 35.03 32.45 1qof n LYS 93 CO 0.00 0.00 0.00 1.49 -1.37 0.00 0.00 177.40 177.52 1qof h GLU 94 N 4.00 0.40 -0.98 1.97 4.81 -1.79 -0.86 114.58 122.13 1qof h GLU 94 Ca 0.00 -0.02 0.26 0.00 -0.13 0.00 0.00 59.36 59.47 1qof h GLU 94 Cb 0.91 -0.09 -0.06 0.00 0.63 0.00 0.00 28.75 30.14 1qof h GLU 94 CO 0.00 0.27 0.67 0.93 -0.73 0.00 0.00 179.01 180.15 1qof h GLU 95 N 0.42 0.18 0.00 1.92 4.39 -1.92 -1.09 114.58 118.48 1qof h GLU 95 Ca 0.42 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 60.10 1qof h GLU 95 Cb 0.64 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 29.25 1qof h GLU 95 CO -0.42 0.12 0.01 -0.25 -1.16 0.00 0.00 179.01 177.31 1qof n ASP 96 N -4.40 0.28 -1.18 1.42 9.92 -0.33 -1.78 116.55 120.49 1qof n ASP 96 Ca 0.21 0.63 0.11 0.00 -0.53 0.00 0.00 54.79 55.22 1qof n ASP 96 Cb 0.93 -0.66 0.27 0.00 -0.64 0.00 0.00 41.12 41.02 1qof n ASP 96 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 1qof n LEU 97 N -1.88 3.48 0.00 0.64 4.77 -0.41 -5.20 117.00 118.39 1qof n LEU 97 Ca -0.01 -1.64 0.00 0.00 -0.03 0.00 0.00 56.01 54.33 1qof n LEU 97 Cb 0.03 -0.36 0.00 0.00 -2.33 0.00 0.00 43.42 40.76 1qof n LEU 97 CO 0.05 0.82 0.06 -1.22 -1.33 0.00 0.00 177.39 175.77