#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1llr s PRO 2 N 0.00 3.81 0.29 1.09 0.02 -1.26 -4.91 135.00 134.04 1llr s PRO 2 Ca 0.00 2.18 0.23 0.00 0.02 0.00 0.00 61.00 63.43 1llr s PRO 2 Cb 0.00 -2.65 0.21 0.00 0.02 0.00 0.00 34.50 32.07 1llr s PRO 2 CO 0.00 -0.63 1.33 1.96 -0.33 0.00 0.00 177.00 179.33 1llr h GLN 3 N 2.42 0.00 -2.63 5.54 1.08 -2.01 -3.49 115.11 116.02 1llr h GLN 3 Ca -0.50 0.00 0.13 0.00 -1.45 0.00 0.00 58.65 56.83 1llr h GLN 3 Cb 1.26 0.00 -0.06 0.00 -0.05 0.00 0.00 27.48 28.62 1llr h GLN 3 CO 0.61 0.00 0.38 0.54 -0.95 0.00 0.00 178.83 179.42 1llr s ASN 4 N -5.56 -0.19 0.38 1.46 2.20 -1.26 -5.04 114.94 106.93 1llr s ASN 4 Ca 0.04 -0.52 0.08 0.00 -0.94 0.00 0.00 52.86 51.51 1llr s ASN 4 Cb 0.08 0.60 0.76 0.00 -2.00 0.00 0.00 41.25 40.69 1llr s ASN 4 CO 0.73 -1.11 1.93 -0.29 -2.94 0.00 0.00 177.10 175.42 1llr h ILE 5 N 2.00 1.16 -0.16 0.54 2.10 -1.96 -1.93 117.51 119.27 1llr h ILE 5 Ca -0.22 -0.67 -0.02 0.00 1.08 0.00 0.00 64.86 65.03 1llr h ILE 5 Cb 1.24 1.02 -0.01 0.00 -1.09 0.00 0.00 36.82 37.99 1llr h ILE 5 CO 0.25 0.22 0.02 0.74 -1.08 0.00 0.00 178.15 178.30 1llr h THR 6 N 0.34 1.23 -0.54 2.19 2.02 -1.99 -0.53 112.91 115.63 1llr h THR 6 Ca 0.08 -0.76 -0.03 0.00 0.77 0.00 0.00 66.41 66.46 1llr h THR 6 Cb 0.28 1.43 -0.03 0.00 -1.74 0.00 0.00 68.15 68.10 1llr h THR 6 CO 0.01 0.23 0.19 0.44 0.37 0.00 0.00 175.52 176.76 1llr h ASP 7 N 0.03 0.73 -0.18 4.18 3.32 -1.92 -1.95 116.42 120.63 1llr h ASP 7 Ca 0.05 -0.10 -0.02 0.00 0.02 0.00 0.00 57.03 56.98 1llr h ASP 7 Cb 0.33 -0.19 -0.01 0.00 0.22 0.00 0.00 39.33 39.68 1llr h ASP 7 CO 0.00 0.67 0.05 0.25 -1.72 0.00 0.00 179.24 178.49 1llr h LEU 8 N 0.78 0.28 -1.27 1.55 6.46 -1.19 -2.98 115.31 118.94 1llr h LEU 8 Ca 0.18 -0.23 0.02 0.00 -0.12 0.00 0.00 57.88 57.74 1llr h LEU 8 Cb 0.19 -0.07 -0.04 0.00 -0.73 0.00 0.00 40.66 40.01 1llr h LEU 8 CO -0.01 0.43 0.50 0.00 -0.62 0.00 0.00 178.44 178.74 1llr n ALA 10 N -2.42 1.85 0.83 0.00 0.00 -0.75 -2.46 120.51 117.56 1llr n ALA 10 Ca 0.09 -0.07 0.13 0.00 0.00 0.00 0.00 53.44 53.59 1llr n ALA 10 Cb 0.08 -1.25 0.53 0.00 0.00 0.00 0.00 19.45 18.80 1llr n ALA 10 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1llr n GLU 11 N -1.31 0.11 -4.71 0.00 1.02 -0.62 -4.85 120.64 110.28 1llr n GLU 11 Ca 0.07 0.10 -0.31 0.00 -0.02 0.00 0.00 57.16 57.00 1llr n GLU 11 Cb 0.13 -1.63 -0.13 0.00 -0.02 0.00 0.00 31.44 29.79 1llr n GLU 11 CO 0.00 0.00 0.00 0.71 1.18 0.00 0.00 177.13 179.02 1llr s TYR 12 N -3.04 2.49 0.57 -0.32 1.51 -1.03 -5.14 117.35 112.38 1llr s TYR 12 Ca 0.12 -0.30 -0.14 0.00 -1.01 0.00 0.00 57.07 55.74 1llr s TYR 12 Cb 0.16 -1.44 -0.06 0.00 -0.11 0.00 0.00 41.96 40.52 1llr s TYR 12 CO 0.55 0.22 1.01 -1.01 -1.11 0.00 0.00 175.55 175.21 1llr s HIS 13 N -0.90 3.48 -1.23 2.71 3.76 -1.26 -4.06 115.29 117.79 1llr s HIS 13 Ca 0.14 1.40 0.00 0.00 -0.15 0.00 0.00 55.06 56.45 1llr s HIS 13 Cb -0.10 -2.78 0.00 0.00 1.11 0.00 0.00 32.58 30.81 1llr s HIS 13 CO 0.04 -0.58 0.00 0.09 -0.85 0.00 0.00 174.74 173.44 1llr n ASN 14 N -2.14 -4.32 -4.61 1.40 5.03 -1.26 -4.97 115.26 104.39 1llr n ASN 14 Ca 0.07 0.05 -0.24 0.00 0.87 0.00 0.00 54.58 55.33 1llr n ASN 14 Cb 0.54 -3.41 -0.08 0.00 -1.02 0.00 0.00 39.78 35.81 1llr n ASN 14 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.26 175.85 1llr s THR 15 N -2.65 3.25 0.08 3.41 -4.23 -1.26 -1.18 115.64 113.06 1llr s THR 15 Ca 0.00 -1.97 -0.13 0.00 -1.18 0.00 0.00 61.69 58.42 1llr s THR 15 Cb 0.00 -2.72 0.02 0.00 1.34 0.00 0.00 72.50 71.14 1llr s THR 15 CO 0.00 -0.35 0.29 0.00 -0.54 0.00 0.00 174.62 174.03 1llr s GLN 16 N -3.54 0.89 -0.15 3.99 -2.07 -0.51 -4.90 119.66 113.37 1llr s GLN 16 Ca 0.30 -0.71 -0.11 0.00 -1.82 0.00 0.00 55.36 53.02 1llr s GLN 16 Cb -0.06 0.38 -0.05 0.00 -1.09 0.00 0.00 33.01 32.19 1llr s GLN 16 CO 0.18 -0.30 0.23 0.42 -1.32 0.00 0.00 175.29 174.49 1llr s ILE 17 N -3.31 5.35 -0.20 3.63 -1.09 -1.26 -1.24 121.20 123.08 1llr s ILE 17 Ca 0.00 0.40 -0.05 0.00 -2.23 0.00 0.00 60.65 58.77 1llr s ILE 17 Cb 0.02 -3.54 -0.03 0.00 -1.58 0.00 0.00 42.46 37.33 1llr s ILE 17 CO -0.08 0.47 0.01 -1.00 -1.23 0.00 0.00 174.94 173.11 1llr s HIS 18 N -0.05 3.06 -0.41 3.97 3.76 -0.09 -4.98 115.29 120.55 1llr s HIS 18 Ca 0.14 -0.40 -0.14 0.00 -0.15 0.00 0.00 55.06 54.52 1llr s HIS 18 Cb -0.13 -2.09 0.03 0.00 1.11 0.00 0.00 32.58 31.51 1llr s HIS 18 CO 0.03 -0.20 0.29 0.99 -0.85 0.00 0.00 174.74 175.00 1llr s THR 19 N 0.94 5.08 -0.26 1.30 2.01 -1.26 -0.94 115.64 122.51 1llr s THR 19 Ca 0.02 -0.78 -0.17 0.00 0.31 0.00 0.00 61.69 61.07 1llr s THR 19 Cb -0.14 -3.87 -0.14 0.00 0.01 0.00 0.00 72.50 68.36 1llr s THR 19 CO 0.02 -0.34 -0.17 0.18 -0.69 0.00 0.00 174.62 173.62 1llr n LEU 20 N 5.12 1.93 -3.94 4.42 4.77 0.56 -5.00 117.00 124.86 1llr n LEU 20 Ca -0.11 0.37 -0.26 0.00 -0.03 0.00 0.00 56.01 55.98 1llr n LEU 20 Cb 0.46 -0.87 -0.02 0.00 -2.33 0.00 0.00 43.42 40.67 1llr n LEU 20 CO 0.41 0.48 -0.23 0.59 -1.33 0.00 0.00 177.39 177.31 1llr n ASN 21 N -4.31 -0.55 -3.50 -1.43 3.02 0.14 -4.94 115.26 103.69 1llr n ASN 21 Ca -0.47 -1.01 -0.14 0.00 -0.03 0.00 0.00 54.58 52.93 1llr n ASN 21 Cb 0.82 -3.07 -0.04 0.00 -0.61 0.00 0.00 39.78 36.88 1llr n ASN 21 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1llr s ASP 22 N -4.33 -0.52 0.83 6.41 2.15 -0.75 -4.90 116.67 115.56 1llr s ASP 22 Ca 0.03 0.16 -0.11 0.00 0.43 0.00 0.00 52.55 53.05 1llr s ASP 22 Cb -0.01 0.55 0.09 0.00 -0.30 0.00 0.00 42.92 43.25 1llr s ASP 22 CO 0.89 -0.82 1.09 -1.59 -0.17 0.00 0.00 175.17 174.57 1llr s LYS 23 N -2.89 1.76 0.13 4.34 -2.85 -1.26 -0.84 119.74 118.13 1llr s LYS 23 Ca -0.03 0.87 -0.30 0.00 -1.00 0.00 0.00 55.97 55.51 1llr s LYS 23 Cb -0.00 -1.86 -0.07 0.00 -2.06 0.00 0.00 37.83 33.84 1llr s LYS 23 CO -0.05 -1.90 1.11 0.42 0.10 0.00 0.00 175.35 175.02 1llr s ILE 24 N -2.98 4.03 -0.04 3.79 1.01 -1.26 -4.63 121.20 121.11 1llr s ILE 24 Ca 0.62 1.64 0.05 0.00 0.00 0.00 0.00 60.65 62.95 1llr s ILE 24 Cb -0.17 -4.05 -0.25 0.00 0.01 0.00 0.00 42.46 38.01 1llr s ILE 24 CO 0.56 0.23 0.66 0.15 0.00 0.00 0.00 174.94 176.54 1llr h PHE 25 N 5.71 0.20 -3.29 3.97 3.57 -0.97 -3.47 116.94 122.65 1llr h PHE 25 Ca -0.43 -0.15 -0.14 0.00 3.53 0.00 0.00 57.97 60.78 1llr h PHE 25 Cb 1.21 -0.01 -0.21 0.00 2.79 0.00 0.00 35.95 39.73 1llr h PHE 25 CO 0.64 1.26 -0.41 -1.54 -2.23 0.00 0.00 178.31 176.04 1llr s SER 26 N -6.52 -0.10 -0.08 0.41 1.04 -0.95 -4.96 113.70 102.54 1llr s SER 26 Ca -0.09 0.02 0.01 0.00 0.48 0.00 0.00 55.95 56.37 1llr s SER 26 Cb 0.08 0.30 0.02 0.00 0.10 0.00 0.00 66.02 66.51 1llr s SER 26 CO 0.82 -0.34 -0.08 -0.47 0.98 0.00 0.00 173.24 174.14 1llr s TYR 27 N -1.07 1.27 -0.02 5.02 5.04 -1.26 -1.85 117.35 124.49 1llr s TYR 27 Ca -0.11 -0.51 0.06 0.00 -2.44 0.00 0.00 57.07 54.06 1llr s TYR 27 Cb -0.06 -1.02 -0.01 0.00 0.35 0.00 0.00 41.96 41.22 1llr s TYR 27 CO 0.02 -0.34 -0.19 0.99 -1.34 0.00 0.00 175.55 174.69 1llr s THR 28 N 1.15 1.51 0.01 4.34 2.01 0.06 -5.00 115.64 119.72 1llr s THR 28 Ca -0.06 -0.80 -0.03 0.00 0.31 0.00 0.00 61.69 61.11 1llr s THR 28 Cb -0.14 -1.26 -0.01 0.00 0.01 0.00 0.00 72.50 71.10 1llr s THR 28 CO -0.02 0.43 0.04 -1.83 -0.69 0.00 0.00 174.62 172.55 1llr s GLU 29 N -0.34 0.32 -0.01 4.92 -1.05 -1.26 -0.44 118.70 120.82 1llr s GLU 29 Ca 0.05 -0.41 0.04 0.00 -0.15 0.00 0.00 54.97 54.50 1llr s GLU 29 Cb -0.08 0.12 -0.01 0.00 -0.44 0.00 0.00 34.13 33.72 1llr s GLU 29 CO -0.00 -0.06 -0.13 0.45 0.95 0.00 0.00 175.26 176.46 1llr s SER 30 N -1.15 1.58 0.00 0.83 0.15 -0.59 -5.02 113.70 109.50 1llr s SER 30 Ca -0.13 -0.24 0.16 0.00 0.70 0.00 0.00 55.95 56.44 1llr s SER 30 Cb -0.07 -0.21 0.26 0.00 -1.71 0.00 0.00 66.02 64.29 1llr s SER 30 CO 0.00 0.16 1.15 0.00 1.20 0.00 0.00 173.24 175.75 1llr n LEU 31 N 2.81 2.74 -4.76 3.45 -0.00 -1.26 -3.15 117.00 116.83 1llr n LEU 31 Ca -0.15 -1.42 -0.39 0.00 -0.00 0.00 0.00 56.01 54.05 1llr n LEU 31 Cb 0.55 -0.14 0.01 0.00 -0.00 0.00 0.00 43.42 43.84 1llr n LEU 31 CO 0.24 0.59 0.94 0.00 -0.00 0.00 0.00 177.39 179.16 1llr s ALA 32 N -1.18 3.08 0.18 1.47 0.00 -1.26 -4.80 121.76 119.26 1llr s ALA 32 Ca 0.25 1.19 -0.32 0.00 0.00 0.00 0.00 51.96 53.08 1llr s ALA 32 Cb 0.15 -3.48 -0.12 0.00 0.00 0.00 0.00 23.12 19.67 1llr s ALA 32 CO 0.21 -0.92 1.76 0.41 0.00 0.00 0.00 175.76 177.22 1llr n GLY 33 N 0.62 1.58 2.55 0.00 0.00 -1.26 -0.82 105.19 107.86 1llr n GLY 33 Ca 0.06 0.65 0.00 0.00 0.00 0.00 0.00 46.02 46.73 1llr n GLY 33 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1llr n LYS 34 N 4.47 -0.32 -2.34 1.61 4.76 -1.26 -4.81 118.16 120.26 1llr n LYS 34 Ca 0.17 0.08 -0.04 0.00 -2.87 0.00 0.00 58.31 55.65 1llr n LYS 34 Cb 0.36 -3.31 0.05 0.00 -1.84 0.00 0.00 35.03 30.29 1llr n LYS 34 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 1llr n ARG 35 N -2.05 1.79 -2.62 1.97 5.12 -0.00 -4.96 116.66 115.91 1llr n ARG 35 Ca 0.00 -3.37 -0.42 0.00 -1.93 0.00 0.00 57.85 52.12 1llr n ARG 35 Cb 0.08 -1.47 -0.01 0.00 -1.16 0.00 0.00 32.46 29.90 1llr n ARG 35 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 1llr s GLU 36 N -3.11 3.85 0.26 5.56 8.01 -1.14 -4.31 118.70 127.82 1llr s GLU 36 Ca 0.33 -1.75 -0.03 0.00 0.01 0.00 0.00 54.97 53.54 1llr s GLU 36 Cb 0.35 -5.42 -0.02 0.00 -4.31 0.00 0.00 34.13 24.73 1llr s GLU 36 CO -0.05 -2.18 0.29 0.00 0.01 0.00 0.00 175.26 173.33 1llr s MET 37 N 4.20 1.49 0.11 1.61 0.23 -1.19 -4.10 119.30 121.65 1llr s MET 37 Ca 0.50 -1.62 0.07 0.00 -1.03 0.00 0.00 55.69 53.60 1llr s MET 37 Cb 0.02 0.36 -0.03 0.00 -1.53 0.00 0.00 34.83 33.64 1llr s MET 37 CO 0.01 -0.56 -0.17 0.00 -2.03 0.00 0.00 175.02 172.27 1llr s ALA 38 N -3.82 1.57 -0.03 3.16 0.00 -1.18 -1.54 121.76 119.92 1llr s ALA 38 Ca 0.34 -1.21 0.02 0.00 0.00 0.00 0.00 51.96 51.10 1llr s ALA 38 Cb 0.03 -0.15 0.01 0.00 0.00 0.00 0.00 23.12 23.01 1llr s ALA 38 CO 0.15 0.23 -0.06 0.42 0.00 0.00 0.00 175.76 176.50 1llr s ILE 39 N -1.53 0.60 0.18 0.00 1.01 0.41 -1.04 121.20 120.83 1llr s ILE 39 Ca 0.06 -0.23 0.10 0.00 0.00 0.00 0.00 60.65 60.58 1llr s ILE 39 Cb -0.08 -0.57 -0.04 0.00 0.01 0.00 0.00 42.46 41.77 1llr s ILE 39 CO 0.04 0.21 -0.21 0.27 0.00 0.00 0.00 174.94 175.25 1llr s ILE 40 N 0.46 2.07 0.13 2.92 -4.36 -0.05 -0.76 121.20 121.61 1llr s ILE 40 Ca -0.06 -1.99 0.04 0.00 -0.26 0.00 0.00 60.65 58.37 1llr s ILE 40 Cb -0.10 -1.98 -0.04 0.00 1.25 0.00 0.00 42.46 41.58 1llr s ILE 40 CO 0.00 -0.24 -0.09 0.42 0.24 0.00 0.00 174.94 175.27 1llr s THR 41 N -1.93 1.05 0.34 8.37 -4.23 -0.77 -1.38 115.64 117.10 1llr s THR 41 Ca 0.19 -1.98 0.07 0.00 -1.18 0.00 0.00 61.69 58.79 1llr s THR 41 Cb -0.07 -1.75 -0.03 0.00 1.34 0.00 0.00 72.50 71.99 1llr s THR 41 CO 0.08 -0.75 0.29 -0.36 -0.54 0.00 0.00 174.62 173.35 1llr s PHE 42 N -3.27 2.89 0.48 3.99 0.08 -0.34 -0.32 117.98 121.48 1llr s PHE 42 Ca 0.14 -0.31 0.13 0.00 0.12 0.00 0.00 56.93 57.01 1llr s PHE 42 Cb 0.02 -1.81 1.11 0.00 -0.57 0.00 0.00 43.02 41.77 1llr s PHE 42 CO -0.01 0.18 2.10 -0.22 -0.10 0.00 0.00 175.22 177.17 1llr h LYS 43 N 1.25 0.17 0.00 0.44 1.63 -1.90 0.75 116.57 118.90 1llr h LYS 43 Ca -0.45 -0.01 0.00 0.00 -0.85 0.00 0.00 60.65 59.34 1llr h LYS 43 Cb 1.25 -0.04 0.00 0.00 -0.60 0.00 0.00 32.23 32.85 1llr h LYS 43 CO 0.58 0.14 0.00 0.27 -3.45 0.00 0.00 179.45 176.99 1llr n ASN 44 N -4.49 0.00 0.00 4.20 0.23 -1.26 -4.86 115.26 109.08 1llr n ASN 44 Ca -0.01 -0.68 0.00 0.00 -0.53 0.00 0.00 54.58 53.36 1llr n ASN 44 Cb 0.10 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 37.80 1llr n ASN 44 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1llr n GLY 45 N 0.30 3.44 3.68 4.83 0.00 0.26 -5.04 105.19 112.65 1llr n GLY 45 Ca 0.15 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.72 1llr n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1llr n ALA 46 N -1.78 1.32 -2.71 4.61 0.00 -1.26 -4.67 120.51 116.02 1llr n ALA 46 Ca 0.00 0.42 -0.29 0.00 0.00 0.00 0.00 53.44 53.57 1llr n ALA 46 Cb 0.00 -2.31 -0.16 0.00 0.00 0.00 0.00 19.45 16.98 1llr n ALA 46 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 1llr s THR 47 N 0.22 1.74 0.06 0.00 2.01 -1.26 -1.20 115.64 117.21 1llr s THR 47 Ca 0.71 -0.91 0.03 0.00 0.31 0.00 0.00 61.69 61.83 1llr s THR 47 Cb -0.64 -1.48 -0.03 0.00 0.01 0.00 0.00 72.50 70.36 1llr s THR 47 CO 0.46 0.49 -0.10 -0.36 -0.69 0.00 0.00 174.62 174.42 1llr s PHE 48 N -0.18 0.92 0.22 4.92 0.08 -0.48 -4.06 117.98 119.40 1llr s PHE 48 Ca -0.01 -0.53 0.11 0.00 0.12 0.00 0.00 56.93 56.62 1llr s PHE 48 Cb -0.12 -0.53 -0.05 0.00 -0.57 0.00 0.00 43.02 41.76 1llr s PHE 48 CO 0.02 -0.03 -0.21 1.14 -0.10 0.00 0.00 175.22 176.05 1llr s GLN 49 N -1.92 1.50 -0.38 0.44 -2.07 -0.30 -0.87 119.66 116.05 1llr s GLN 49 Ca -0.04 -1.58 -0.14 0.00 -1.82 0.00 0.00 55.36 51.78 1llr s GLN 49 Cb -0.08 -1.65 0.01 0.00 -1.09 0.00 0.00 33.01 30.20 1llr s GLN 49 CO 0.01 0.33 0.27 0.08 -1.32 0.00 0.00 175.29 174.66 1llr s VAL 50 N -2.12 5.23 0.74 3.63 1.01 -0.21 -0.60 120.40 128.08 1llr s VAL 50 Ca 0.23 -0.52 -0.15 0.00 0.00 0.00 0.00 61.98 61.54 1llr s VAL 50 Cb -0.06 -3.84 0.04 0.00 0.00 0.00 0.00 36.38 32.53 1llr s VAL 50 CO 0.10 -0.20 1.22 -1.61 0.00 0.00 0.00 175.10 174.61 1llr s GLU 51 N 1.69 2.06 0.29 2.72 2.02 -1.26 -3.08 118.70 123.14 1llr s GLU 51 Ca 0.05 1.81 -0.30 0.00 0.02 0.00 0.00 54.97 56.55 1llr s GLU 51 Cb -0.18 -1.82 -0.13 0.00 0.10 0.00 0.00 34.13 32.10 1llr s GLU 51 CO 0.10 -1.91 1.38 0.28 0.02 0.00 0.00 175.26 175.13 1llr n VAL 52 N -2.76 1.44 -1.87 2.63 0.31 -1.26 -4.86 118.33 111.97 1llr n VAL 52 Ca 0.14 -0.36 -0.41 0.00 -0.01 0.00 0.00 64.34 63.69 1llr n VAL 52 Cb 0.50 -1.59 -0.02 0.00 -0.91 0.00 0.00 33.84 31.83 1llr n VAL 52 CO 0.00 0.00 0.00 -2.84 -1.32 0.00 0.00 176.83 172.67 1llr s PRO 53 N -1.10 4.18 0.00 5.55 0.02 -1.26 -4.95 135.00 137.44 1llr s PRO 53 Ca 0.62 2.47 0.00 0.00 0.02 0.00 0.00 61.00 64.10 1llr s PRO 53 Cb -0.59 -3.05 0.00 0.00 0.02 0.00 0.00 34.50 30.88 1llr s PRO 53 CO 0.55 -0.54 0.00 0.41 -0.33 0.00 0.00 177.00 177.10 1llr n GLY 54 N 2.04 3.32 0.08 0.52 0.00 -1.26 -5.03 105.19 104.87 1llr n GLY 54 Ca 0.07 -1.19 0.11 0.00 0.00 0.00 0.00 46.02 45.01 1llr n GLY 54 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1llr n SER 55 N -1.09 0.46 -0.00 1.61 3.41 -1.26 -1.18 113.62 115.57 1llr n SER 55 Ca 0.00 0.60 0.14 0.00 -0.26 0.00 0.00 58.87 59.36 1llr n SER 55 Cb 0.00 -0.70 0.66 0.00 -0.26 0.00 0.00 64.21 63.91 1llr n SER 55 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1llr n GLN 56 N -2.00 0.16 -3.91 4.33 0.00 -1.26 -4.82 117.38 109.88 1llr n GLN 56 Ca 0.03 -0.00 -0.37 0.00 0.00 0.00 0.00 57.00 56.66 1llr n GLN 56 Cb 0.23 -1.50 -0.06 0.00 0.00 0.00 0.00 30.24 28.91 1llr n GLN 56 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.06 176.05 1llr s HIS 57 N -2.84 3.57 0.69 2.61 3.76 -0.32 -5.09 115.29 117.66 1llr s HIS 57 Ca 0.19 0.50 -0.09 0.00 -0.15 0.00 0.00 55.06 55.52 1llr s HIS 57 Cb 0.19 -1.92 0.04 0.00 1.11 0.00 0.00 32.58 32.00 1llr s HIS 57 CO 0.51 0.72 1.03 0.96 -0.85 0.00 0.00 174.74 177.10 1llr s ILE 58 N -1.04 2.99 0.27 0.60 -4.36 -1.26 -4.90 121.20 113.51 1llr s ILE 58 Ca 0.16 0.06 -0.03 0.00 -0.26 0.00 0.00 60.65 60.57 1llr s ILE 58 Cb -0.12 -3.27 0.23 0.00 1.25 0.00 0.00 42.46 40.54 1llr s ILE 58 CO 0.05 -0.32 1.91 -0.78 0.24 0.00 0.00 174.94 176.04 1llr h ASP 59 N -0.56 0.97 0.24 4.36 3.58 -1.98 -0.64 116.42 122.40 1llr h ASP 59 Ca -0.45 -0.07 -0.01 0.00 0.42 0.00 0.00 57.03 56.92 1llr h ASP 59 Cb 1.28 -0.25 -0.00 0.00 1.72 0.00 0.00 39.33 42.09 1llr h ASP 59 CO 0.62 0.77 -0.03 0.77 -2.88 0.00 0.00 179.24 178.50 1llr h SER 60 N 1.11 0.00 1.42 2.28 4.64 -2.04 -0.59 113.55 120.36 1llr h SER 60 Ca 0.28 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 61.57 1llr h SER 60 Cb 0.00 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1llr h SER 60 CO -0.05 0.03 -0.14 1.56 -0.87 0.00 0.00 176.83 177.36 1llr h GLN 61 N 0.00 0.00 -0.02 4.77 4.20 -1.49 -3.33 115.11 119.25 1llr h GLN 61 Ca -0.00 0.00 0.03 0.00 0.06 0.00 0.00 58.65 58.74 1llr h GLN 61 Cb 0.16 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 27.90 1llr h GLN 61 CO 0.00 0.14 -0.16 0.87 -0.67 0.00 0.00 178.83 179.02 1llr h LYS 62 N 0.00 -0.24 -0.56 1.46 1.79 -1.10 0.59 116.57 118.50 1llr h LYS 62 Ca -0.00 0.02 -0.01 0.00 -2.18 0.00 0.00 60.65 58.48 1llr h LYS 62 Cb 0.89 0.06 -0.03 0.00 -1.58 0.00 0.00 32.23 31.57 1llr h LYS 62 CO 0.02 -0.16 0.30 0.87 -1.08 0.00 0.00 179.45 179.40 1llr h LYS 63 N -0.25 0.76 -0.02 3.15 1.57 -1.72 -2.64 116.57 117.41 1llr h LYS 63 Ca 0.06 -0.08 -0.17 0.00 -1.87 0.00 0.00 60.65 58.60 1llr h LYS 63 Cb 0.33 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.47 1llr h LYS 63 CO -0.17 0.56 -0.74 0.00 -0.57 0.00 0.00 179.45 178.53 1llr h ALA 64 N 1.56 0.72 -0.63 3.86 0.00 -1.44 -1.63 119.26 121.70 1llr h ALA 64 Ca 0.20 -0.64 0.02 0.00 0.00 0.00 0.00 54.91 54.48 1llr h ALA 64 Cb 0.02 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.69 1llr h ALA 64 CO -0.03 0.85 0.40 0.82 0.00 0.00 0.00 179.25 181.29 1llr h ILE 65 N 0.10 1.12 -0.20 0.00 2.04 -0.61 -0.13 117.51 119.84 1llr h ILE 65 Ca -0.02 -0.28 -0.00 0.00 1.00 0.00 0.00 64.86 65.56 1llr h ILE 65 Cb 1.30 0.25 -0.01 0.00 -0.74 0.00 0.00 36.82 37.62 1llr h ILE 65 CO 0.11 0.15 0.11 -0.33 0.00 0.00 0.00 178.15 178.18 1llr h GLU 66 N 0.81 0.27 -0.68 2.37 4.39 -1.23 -2.15 114.58 118.35 1llr h GLU 66 Ca 0.24 -0.03 0.05 0.00 0.34 0.00 0.00 59.36 59.96 1llr h GLU 66 Cb -0.04 -0.05 -0.05 0.00 -0.10 0.00 0.00 28.75 28.50 1llr h GLU 66 CO -0.07 0.26 0.40 -0.09 -1.16 0.00 0.00 179.01 178.35 1llr h ARG 67 N 0.21 0.73 -0.78 2.33 2.43 -1.17 -2.09 114.38 116.05 1llr h ARG 67 Ca 0.07 -0.04 -0.04 0.00 -0.81 0.00 0.00 59.98 59.16 1llr h ARG 67 Cb 0.07 -0.16 -0.03 0.00 -0.42 0.00 0.00 29.97 29.42 1llr h ARG 67 CO -0.01 0.48 0.34 1.98 -1.51 0.00 0.00 179.97 181.25 1llr h MET 68 N 0.75 1.14 -0.54 0.20 4.05 -0.72 0.25 114.93 120.05 1llr h MET 68 Ca 0.30 -0.19 -0.05 0.00 -0.28 0.00 0.00 59.70 59.48 1llr h MET 68 Cb 0.14 -0.19 -0.03 0.00 -0.80 0.00 0.00 31.60 30.72 1llr h MET 68 CO -0.16 0.91 0.14 0.87 0.23 0.00 0.00 176.91 178.90 1llr h LYS 69 N 1.11 0.82 -0.46 0.39 1.57 -1.11 0.16 116.57 119.06 1llr h LYS 69 Ca 0.26 -0.16 0.03 0.00 -1.87 0.00 0.00 60.65 58.91 1llr h LYS 69 Cb 0.17 -0.13 -0.03 0.00 0.08 0.00 0.00 32.23 32.32 1llr h LYS 69 CO -0.03 0.73 0.25 -0.44 -0.57 0.00 0.00 179.45 179.40 1llr h ASP 70 N 0.80 0.39 -0.46 0.86 3.32 -0.66 -1.80 116.42 118.88 1llr h ASP 70 Ca 0.18 0.01 -0.02 0.00 0.02 0.00 0.00 57.03 57.22 1llr h ASP 70 Cb 0.28 -0.07 -0.02 0.00 0.22 0.00 0.00 39.33 39.74 1llr h ASP 70 CO -0.00 0.28 0.22 0.74 -1.72 0.00 0.00 179.24 178.75 1llr h THR 71 N 0.51 1.19 -0.60 0.35 2.02 0.20 -1.83 112.91 114.74 1llr h THR 71 Ca 0.19 -0.54 -0.08 0.00 0.77 0.00 0.00 66.41 66.75 1llr h THR 71 Cb 0.05 0.70 -0.02 0.00 -1.74 0.00 0.00 68.15 67.14 1llr h THR 71 CO -0.11 0.21 0.04 -0.07 0.37 0.00 0.00 175.52 175.96 1llr h LEU 72 N 0.60 0.99 -0.29 2.58 3.38 -0.85 0.15 115.31 121.86 1llr h LEU 72 Ca 0.16 -0.25 -0.01 0.00 0.09 0.00 0.00 57.88 57.86 1llr h LEU 72 Cb 0.13 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.60 1llr h LEU 72 CO -0.02 1.02 0.15 -0.09 0.09 0.00 0.00 178.44 179.59 1llr h ARG 73 N 0.95 0.42 -0.03 1.13 2.43 -1.17 -0.18 114.38 117.93 1llr h ARG 73 Ca 0.18 -0.06 -0.14 0.00 -0.81 0.00 0.00 59.98 59.15 1llr h ARG 73 Cb 0.49 -0.08 -0.02 0.00 -0.42 0.00 0.00 29.97 29.95 1llr h ARG 73 CO 0.02 0.38 -0.62 0.97 -1.51 0.00 0.00 179.97 179.21 1llr h ILE 74 N 0.35 1.42 -0.38 1.20 6.09 -1.19 -0.73 117.51 124.27 1llr h ILE 74 Ca 0.10 -2.08 0.03 0.00 -1.37 0.00 0.00 64.86 61.54 1llr h ILE 74 Cb 0.09 2.09 -0.03 0.00 0.47 0.00 0.00 36.82 39.44 1llr h ILE 74 CO -0.01 0.60 0.18 0.00 -3.07 0.00 0.00 178.15 175.85 1llr h ALA 75 N 1.28 0.46 -0.01 0.18 0.00 -0.62 -0.41 119.26 120.14 1llr h ALA 75 Ca -0.01 0.02 0.03 0.00 0.00 0.00 0.00 54.91 54.95 1llr h ALA 75 Cb 1.12 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.83 1llr h ALA 75 CO 0.09 -0.19 -0.15 -0.92 0.00 0.00 0.00 179.25 178.07 1llr h TYR 76 N 0.37 -0.40 0.00 0.00 3.20 -0.75 -0.81 116.97 118.58 1llr h TYR 76 Ca 0.16 0.01 -0.07 0.00 3.14 0.00 0.00 58.73 61.97 1llr h TYR 76 Cb 0.08 0.18 -0.01 0.00 1.54 0.00 0.00 36.73 38.52 1llr h TYR 76 CO -0.11 -0.23 -0.35 -0.07 -1.64 0.00 0.00 178.16 175.77 1llr h LEU 77 N -0.25 0.00 -1.12 2.82 3.38 -0.86 -2.33 115.31 116.95 1llr h LEU 77 Ca 0.05 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.02 1llr h LEU 77 Cb 0.32 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.07 1llr h LEU 77 CO -0.16 0.35 0.00 0.35 0.09 0.00 0.00 178.44 179.07 1llr n THR 78 N -4.07 0.00 -2.56 0.22 -2.24 -0.19 -4.95 114.28 100.49 1llr n THR 78 Ca -0.02 -0.29 -0.20 0.00 -2.27 0.00 0.00 64.05 61.27 1llr n THR 78 Cb 0.39 0.66 0.01 0.00 -2.10 0.00 0.00 70.33 69.29 1llr n THR 78 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1llr n GLU 79 N 0.37 -2.54 -1.99 -0.78 1.02 -0.40 -4.94 120.64 111.37 1llr n GLU 79 Ca 0.18 0.91 -0.42 0.00 -0.02 0.00 0.00 57.16 57.81 1llr n GLU 79 Cb 0.39 -5.53 -0.03 0.00 -0.02 0.00 0.00 31.44 26.26 1llr n GLU 79 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1llr s ALA 80 N -3.02 3.70 0.12 0.62 0.00 -0.64 -4.74 121.76 117.79 1llr s ALA 80 Ca 0.09 1.33 -0.31 0.00 0.00 0.00 0.00 51.96 53.07 1llr s ALA 80 Cb -0.04 -3.59 -0.07 0.00 0.00 0.00 0.00 23.12 19.42 1llr s ALA 80 CO 0.12 -0.75 1.28 0.21 0.00 0.00 0.00 175.76 176.62 1llr s LYS 81 N 0.57 4.40 -0.17 0.00 2.20 -1.26 -4.26 119.74 121.21 1llr s LYS 81 Ca 0.65 1.94 -0.23 0.00 -0.36 0.00 0.00 55.97 57.97 1llr s LYS 81 Cb -0.42 -3.27 -0.02 0.00 -1.51 0.00 0.00 37.83 32.61 1llr s LYS 81 CO 0.36 -0.29 0.74 0.08 -0.36 0.00 0.00 175.35 175.87 1llr s VAL 82 N 0.75 4.95 -0.02 4.02 1.01 -0.02 -3.04 120.40 128.05 1llr s VAL 82 Ca 0.59 1.44 -0.01 0.00 0.00 0.00 0.00 61.98 64.01 1llr s VAL 82 Cb -0.34 -4.05 -0.00 0.00 0.00 0.00 0.00 36.38 31.99 1llr s VAL 82 CO 0.32 0.08 0.07 -0.08 0.00 0.00 0.00 175.10 175.50 1llr h GLU 83 N 7.32 -0.02 -4.94 2.72 4.81 -0.90 0.64 114.58 124.21 1llr h GLU 83 Ca -0.31 0.00 -0.32 0.00 -0.13 0.00 0.00 59.36 58.59 1llr h GLU 83 Cb 1.14 0.00 -0.19 0.00 0.63 0.00 0.00 28.75 30.34 1llr h GLU 83 CO 0.80 -0.01 -0.74 0.15 -0.73 0.00 0.00 179.01 178.48 1llr s LYS 84 N -1.28 0.79 -0.04 1.92 1.02 -1.13 -0.32 119.74 120.70 1llr s LYS 84 Ca -0.00 -1.07 0.07 0.00 0.02 0.00 0.00 55.97 54.98 1llr s LYS 84 Cb 0.00 -0.53 -0.02 0.00 -0.52 0.00 0.00 37.83 36.77 1llr s LYS 84 CO 0.01 0.09 -0.24 -0.51 -0.92 0.00 0.00 175.35 173.77 1llr s LEU 85 N -2.22 2.14 -0.22 3.17 1.43 -0.11 -1.01 118.68 121.86 1llr s LEU 85 Ca 0.02 -0.46 -0.11 0.00 -1.03 0.00 0.00 54.13 52.55 1llr s LEU 85 Cb -0.05 -1.38 -0.05 0.00 0.03 0.00 0.00 46.19 44.74 1llr s LEU 85 CO 0.00 0.29 0.19 0.00 0.23 0.00 0.00 176.35 177.05 1llr s VAL 87 N 0.86 1.13 -0.24 0.00 -7.23 -0.37 -0.27 120.40 114.28 1llr s VAL 87 Ca 0.09 -1.88 -0.18 0.00 -1.81 0.00 0.00 61.98 58.21 1llr s VAL 87 Cb -0.13 -1.65 -0.03 0.00 0.56 0.00 0.00 36.38 35.13 1llr s VAL 87 CO 0.03 -0.63 0.51 0.26 -0.31 0.00 0.00 175.10 174.96 1llr s TRP 88 N -2.85 3.30 -1.32 2.82 0.51 0.80 -1.43 118.94 120.78 1llr s TRP 88 Ca 0.12 0.67 0.14 0.00 -2.12 0.00 0.00 56.10 54.92 1llr s TRP 88 Cb -0.00 -2.70 0.55 0.00 -0.81 0.00 0.00 33.47 30.51 1llr s TRP 88 CO 0.01 -0.22 1.43 0.27 -0.51 0.00 0.00 176.95 177.93 1llr n ASN 89 N 5.27 3.71 -0.93 2.95 0.23 -0.32 -1.50 115.26 124.68 1llr n ASN 89 Ca -0.04 -2.31 0.11 0.00 -0.53 0.00 0.00 54.58 51.80 1llr n ASN 89 Cb 0.50 -0.49 0.27 0.00 -2.08 0.00 0.00 39.78 37.98 1llr n ASN 89 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1llr n ASN 90 N 0.86 2.75 -4.34 0.53 6.94 -1.26 -4.88 115.26 115.86 1llr n ASN 90 Ca 0.20 -1.91 -0.22 0.00 -0.02 0.00 0.00 54.58 52.63 1llr n ASN 90 Cb 0.69 -0.23 -0.11 0.00 -2.36 0.00 0.00 39.78 37.77 1llr n ASN 90 CO 0.00 0.00 0.00 -0.54 -1.03 0.00 0.00 177.26 175.69 1llr s LYS 91 N -1.53 1.29 -0.08 -3.83 -0.14 -1.25 -5.10 119.74 109.09 1llr s LYS 91 Ca 0.36 -1.42 0.02 0.00 -1.36 0.00 0.00 55.97 53.57 1llr s LYS 91 Cb 0.20 -1.35 0.01 0.00 -1.68 0.00 0.00 37.83 35.01 1llr s LYS 91 CO 0.28 0.27 -0.13 0.99 -0.76 0.00 0.00 175.35 176.01 1llr s THR 92 N -2.04 1.23 0.80 2.17 2.01 -1.26 -2.79 115.64 115.75 1llr s THR 92 Ca 0.16 -0.51 -0.15 0.00 0.31 0.00 0.00 61.69 61.51 1llr s THR 92 Cb -0.06 -1.13 0.01 0.00 0.01 0.00 0.00 72.50 71.34 1llr s THR 92 CO 0.07 0.38 0.68 -2.65 -0.69 0.00 0.00 174.62 172.41 1llr n PRO 93 N 4.01 0.13 -1.64 4.92 -0.02 -1.26 -5.05 135.00 136.08 1llr n PRO 93 Ca -0.21 0.10 -0.42 0.00 -2.02 0.00 0.00 63.50 60.95 1llr n PRO 93 Cb 0.51 -2.01 0.01 0.00 -0.02 0.00 0.00 33.50 32.00 1llr n PRO 93 CO 0.00 0.00 0.00 0.72 1.98 0.00 0.00 175.50 178.20 1llr n HIS 94 N -2.94 1.57 -3.68 6.00 8.25 -1.12 -4.47 115.22 118.83 1llr n HIS 94 Ca 0.10 0.55 -0.36 0.00 -0.26 0.00 0.00 57.72 57.76 1llr n HIS 94 Cb 0.51 -2.29 -0.09 0.00 1.12 0.00 0.00 29.99 29.24 1llr n HIS 94 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1llr s ALA 95 N -1.22 3.64 0.06 -1.41 0.00 -0.56 -1.15 121.76 121.12 1llr s ALA 95 Ca 0.61 -0.78 -0.31 0.00 0.00 0.00 0.00 51.96 51.48 1llr s ALA 95 Cb -0.56 -2.27 -0.07 0.00 0.00 0.00 0.00 23.12 20.23 1llr s ALA 95 CO 0.58 -0.04 1.43 0.42 0.00 0.00 0.00 175.76 178.15 1llr s ILE 96 N 0.75 3.45 -0.17 0.00 1.01 0.23 -0.14 121.20 126.33 1llr s ILE 96 Ca 0.08 0.94 0.10 0.00 0.00 0.00 0.00 60.65 61.78 1llr s ILE 96 Cb -0.12 -3.61 -0.18 0.00 0.01 0.00 0.00 42.46 38.56 1llr s ILE 96 CO 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 174.94 174.97 1llr n ALA 97 N 4.82 1.59 -3.31 9.38 0.00 0.63 -4.83 120.51 128.79 1llr n ALA 97 Ca 0.13 -1.01 -0.12 0.00 0.00 0.00 0.00 53.44 52.43 1llr n ALA 97 Cb 0.43 -0.06 -0.04 0.00 0.00 0.00 0.00 19.45 19.78 1llr n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1llr s ALA 98 N -2.40 -1.40 0.02 0.00 0.00 -0.90 -4.97 121.76 112.12 1llr s ALA 98 Ca -0.14 0.45 0.02 0.00 0.00 0.00 0.00 51.96 52.30 1llr s ALA 98 Cb 0.05 0.67 -0.02 0.00 0.00 0.00 0.00 23.12 23.83 1llr s ALA 98 CO 0.60 -0.65 -0.08 -1.50 0.00 0.00 0.00 175.76 174.13 1llr s ILE 99 N -3.29 0.60 0.01 0.00 2.07 -1.26 -0.96 121.20 118.37 1llr s ILE 99 Ca -0.01 -0.72 0.07 0.00 -1.41 0.00 0.00 60.65 58.58 1llr s ILE 99 Cb -0.00 -0.58 -0.02 0.00 0.13 0.00 0.00 42.46 41.99 1llr s ILE 99 CO -0.09 -0.11 -0.21 -0.94 -1.91 0.00 0.00 174.94 171.69 1llr s SER 100 N -0.92 2.46 -0.08 4.50 1.04 -0.18 -5.01 113.70 115.52 1llr s SER 100 Ca -0.03 -0.45 0.05 0.00 0.48 0.00 0.00 55.95 56.00 1llr s SER 100 Cb -0.06 -0.24 -0.00 0.00 0.10 0.00 0.00 66.02 65.81 1llr s SER 100 CO 0.00 0.21 -0.23 -0.04 0.98 0.00 0.00 173.24 174.17 1llr s MET 101 N -0.82 2.67 -0.08 4.02 -1.94 -1.26 -0.33 119.30 121.56 1llr s MET 101 Ca 0.08 -0.83 -0.29 0.00 -1.71 0.00 0.00 55.69 52.94 1llr s MET 101 Cb -0.08 -2.12 0.07 0.00 2.01 0.00 0.00 34.83 34.70 1llr s MET 101 CO 0.00 0.24 0.65 0.00 -0.01 0.00 0.00 175.02 175.91 1llr s ALA 102 N 0.17 -1.68 -2.37 3.03 0.00 -1.17 -4.83 121.76 114.92 1llr s ALA 102 Ca -0.12 1.34 0.29 0.00 0.00 0.00 0.00 51.96 53.47 1llr s ALA 102 Cb -0.16 -0.17 1.28 0.00 0.00 0.00 0.00 23.12 24.07 1llr s ALA 102 CO 0.06 -0.35 1.88 -1.71 0.00 0.00 0.00 175.76 175.63