#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1djr s PRO 2 N 0.00 2.40 -0.00 0.00 0.02 -1.26 -4.94 135.00 131.21 1djr s PRO 2 Ca 0.00 1.94 0.15 0.00 0.02 0.00 0.00 61.00 63.11 1djr s PRO 2 Cb 0.00 -1.84 -0.16 0.00 0.02 0.00 0.00 34.50 32.51 1djr s PRO 2 CO 0.00 -1.68 0.64 1.04 -0.33 0.00 0.00 177.00 176.67 1djr n GLN 3 N -2.21 1.99 -4.01 5.54 6.02 -1.26 -4.95 117.38 118.51 1djr n GLN 3 Ca 0.15 -0.00 -0.09 0.00 -0.01 0.00 0.00 57.00 57.04 1djr n GLN 3 Cb 0.49 -1.21 -0.08 0.00 1.02 0.00 0.00 30.24 30.46 1djr n GLN 3 CO 0.00 0.00 0.00 0.95 -1.01 0.00 0.00 177.06 177.00 1djr s THR 4 N -2.43 0.08 0.50 5.09 -4.23 -1.26 -5.04 115.64 108.35 1djr s THR 4 Ca 0.06 -1.53 0.18 0.00 -1.18 0.00 0.00 61.69 59.21 1djr s THR 4 Cb 0.11 -1.86 0.25 0.00 1.34 0.00 0.00 72.50 72.34 1djr s THR 4 CO 0.62 -0.38 2.10 -0.29 -0.54 0.00 0.00 174.62 176.13 1djr h ILE 5 N 2.66 0.97 -0.18 2.99 2.10 -1.96 -1.61 117.51 122.49 1djr h ILE 5 Ca -0.33 -0.25 -0.05 0.00 1.08 0.00 0.00 64.86 65.31 1djr h ILE 5 Cb 1.22 1.14 -0.00 0.00 -1.09 0.00 0.00 36.82 38.08 1djr h ILE 5 CO 0.52 0.07 -0.10 0.74 -1.08 0.00 0.00 178.15 178.30 1djr h THR 6 N 0.00 1.31 -0.41 2.19 2.02 -1.98 0.20 112.91 116.24 1djr h THR 6 Ca -0.00 -1.17 -0.01 0.00 0.77 0.00 0.00 66.41 66.00 1djr h THR 6 Cb 0.13 1.70 -0.02 0.00 -1.74 0.00 0.00 68.15 68.22 1djr h THR 6 CO 0.01 0.35 0.20 -0.33 0.37 0.00 0.00 175.52 176.12 1djr h GLU 7 N 0.07 0.58 -0.20 6.66 5.08 -1.90 -2.17 114.58 122.70 1djr h GLU 7 Ca 0.04 -0.08 -0.01 0.00 -1.00 0.00 0.00 59.36 58.31 1djr h GLU 7 Cb 0.59 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.72 1djr h GLU 7 CO 0.03 0.50 0.10 1.25 -1.00 0.00 0.00 179.01 179.89 1djr h LEU 8 N 0.52 0.26 -1.72 1.33 6.46 -1.12 -2.69 115.31 118.34 1djr h LEU 8 Ca 0.14 -0.11 0.06 0.00 -0.12 0.00 0.00 57.88 57.85 1djr h LEU 8 Cb 0.10 -0.07 -0.02 0.00 -0.73 0.00 0.00 40.66 39.94 1djr h LEU 8 CO -0.02 0.30 0.29 0.00 -0.62 0.00 0.00 178.44 178.39 1djr n SER 10 N -4.48 0.60 -0.05 0.00 3.41 -0.83 -2.53 113.62 109.75 1djr n SER 10 Ca 0.06 0.69 0.15 0.00 -0.26 0.00 0.00 58.87 59.51 1djr n SER 10 Cb 0.25 -0.81 0.78 0.00 -0.26 0.00 0.00 64.21 64.17 1djr n SER 10 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1djr n GLU 11 N -2.22 0.73 -4.57 4.33 1.02 -0.70 -4.86 120.64 114.37 1djr n GLU 11 Ca 0.01 -0.10 -0.30 0.00 -0.02 0.00 0.00 57.16 56.75 1djr n GLU 11 Cb 0.15 -1.50 -0.12 0.00 -0.02 0.00 0.00 31.44 29.95 1djr n GLU 11 CO 0.00 0.00 0.00 0.71 1.18 0.00 0.00 177.13 179.02 1djr s TYR 12 N -2.34 2.55 0.48 -0.32 2.02 -1.05 -5.12 117.35 113.58 1djr s TYR 12 Ca 0.35 -0.26 -0.18 0.00 -0.37 0.00 0.00 57.07 56.61 1djr s TYR 12 Cb 0.21 -1.44 -0.09 0.00 -0.40 0.00 0.00 41.96 40.24 1djr s TYR 12 CO 0.43 0.28 0.98 1.03 -1.57 0.00 0.00 175.55 176.70 1djr s ARG 13 N -1.61 4.04 -1.41 -0.62 0.52 -1.26 -4.14 118.95 114.47 1djr s ARG 13 Ca 0.15 1.03 -0.10 0.00 -0.52 0.00 0.00 55.73 56.29 1djr s ARG 13 Cb -0.11 -2.15 0.03 0.00 0.52 0.00 0.00 34.95 33.25 1djr s ARG 13 CO 0.06 -0.20 1.13 0.09 0.02 0.00 0.00 175.30 176.41 1djr n ASN 14 N -1.23 -5.92 -4.37 0.23 3.02 -1.26 -4.97 115.26 100.76 1djr n ASN 14 Ca 0.07 -0.61 -0.20 0.00 -0.03 0.00 0.00 54.58 53.81 1djr n ASN 14 Cb 0.54 -4.71 -0.10 0.00 -0.61 0.00 0.00 39.78 34.90 1djr n ASN 14 CO 0.00 0.00 0.00 0.42 -2.62 0.00 0.00 177.26 175.06 1djr s THR 15 N -3.31 1.92 0.09 3.41 -4.23 -1.26 -1.63 115.64 110.63 1djr s THR 15 Ca 0.61 -2.23 -0.14 0.00 -1.18 0.00 0.00 61.69 58.75 1djr s THR 15 Cb -0.28 -2.09 0.02 0.00 1.34 0.00 0.00 72.50 71.50 1djr s THR 15 CO 0.76 -0.52 0.32 0.00 -0.54 0.00 0.00 174.62 174.64 1djr s GLN 16 N -3.53 0.93 -0.05 3.99 -2.07 -0.63 -4.93 119.66 113.37 1djr s GLN 16 Ca 0.24 -0.70 -0.26 0.00 -1.82 0.00 0.00 55.36 52.82 1djr s GLN 16 Cb -0.02 0.40 -0.03 0.00 -1.09 0.00 0.00 33.01 32.26 1djr s GLN 16 CO 0.09 -0.33 0.79 0.42 -1.32 0.00 0.00 175.29 174.94 1djr s ILE 17 N -3.41 4.98 -0.20 3.63 -1.09 -1.26 -1.24 121.20 122.62 1djr s ILE 17 Ca 0.01 1.65 -0.07 0.00 -2.23 0.00 0.00 60.65 60.01 1djr s ILE 17 Cb 0.02 -4.13 -0.03 0.00 -1.58 0.00 0.00 42.46 36.73 1djr s ILE 17 CO -0.09 0.21 0.04 -0.31 -1.23 0.00 0.00 174.94 173.57 1djr s TYR 18 N 0.94 3.14 -0.37 3.97 1.51 0.03 -4.99 117.35 121.58 1djr s TYR 18 Ca 0.42 -0.19 -0.21 0.00 -1.01 0.00 0.00 57.07 56.08 1djr s TYR 18 Cb -0.19 -2.11 0.01 0.00 -0.11 0.00 0.00 41.96 39.56 1djr s TYR 18 CO 0.21 -0.08 0.68 0.99 -1.11 0.00 0.00 175.55 176.24 1djr s THR 19 N 0.84 4.83 -0.17 -0.71 2.01 -1.26 -1.35 115.64 119.82 1djr s THR 19 Ca 0.03 0.61 -0.14 0.00 0.31 0.00 0.00 61.69 62.50 1djr s THR 19 Cb -0.14 -4.14 -0.09 0.00 0.01 0.00 0.00 72.50 68.15 1djr s THR 19 CO 0.02 -0.39 -0.08 -0.38 -0.69 0.00 0.00 174.62 173.10 1djr n ILE 20 N 5.69 1.47 -4.04 1.82 2.08 0.15 -5.00 119.36 121.53 1djr n ILE 20 Ca 0.00 0.10 -0.29 0.00 0.56 0.00 0.00 62.75 63.12 1djr n ILE 20 Cb 0.48 -2.25 -0.03 0.00 -0.75 0.00 0.00 39.64 37.09 1djr n ILE 20 CO 0.00 0.00 0.00 -3.20 0.56 0.00 0.00 176.55 173.91 1djr n ASN 21 N -4.53 -0.80 -3.57 4.38 5.15 -0.40 -4.95 115.26 110.54 1djr n ASN 21 Ca -0.18 -1.11 -0.07 0.00 -0.60 0.00 0.00 54.58 52.61 1djr n ASN 21 Cb 0.45 -2.56 -0.02 0.00 -0.53 0.00 0.00 39.78 37.12 1djr n ASN 21 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 1djr s ASP 22 N -4.21 -0.34 0.72 1.20 2.15 -0.70 -4.93 116.67 110.56 1djr s ASP 22 Ca 0.09 -0.13 -0.11 0.00 0.43 0.00 0.00 52.55 52.84 1djr s ASP 22 Cb -0.04 0.45 0.02 0.00 -0.30 0.00 0.00 42.92 43.05 1djr s ASP 22 CO 0.92 -0.76 1.07 -1.59 -0.17 0.00 0.00 175.17 174.65 1djr s LYS 23 N -3.26 2.71 0.16 4.34 -2.85 -1.26 -0.81 119.74 118.76 1djr s LYS 23 Ca 0.07 0.74 -0.30 0.00 -1.00 0.00 0.00 55.97 55.48 1djr s LYS 23 Cb -0.01 -1.98 -0.07 0.00 -2.06 0.00 0.00 37.83 33.70 1djr s LYS 23 CO -0.06 -1.21 1.19 0.42 0.10 0.00 0.00 175.35 175.79 1djr s ILE 24 N -3.15 3.70 -0.08 3.79 1.01 -1.26 -4.75 121.20 120.46 1djr s ILE 24 Ca 0.59 1.38 -0.23 0.00 0.00 0.00 0.00 60.65 62.38 1djr s ILE 24 Cb -0.13 -3.88 -0.29 0.00 0.01 0.00 0.00 42.46 38.16 1djr s ILE 24 CO 0.54 0.20 0.81 0.25 0.00 0.00 0.00 174.94 176.74 1djr h LEU 25 N 5.59 0.31 -7.84 2.97 5.85 -1.30 -3.48 115.31 117.41 1djr h LEU 25 Ca -0.44 -0.95 -0.17 0.00 0.84 0.00 0.00 57.88 57.17 1djr h LEU 25 Cb 1.21 -0.10 -0.22 0.00 0.37 0.00 0.00 40.66 41.92 1djr h LEU 25 CO 0.76 1.30 -0.61 -0.94 -0.34 0.00 0.00 178.44 178.61 1djr s SER 26 N -6.75 0.11 -0.10 1.25 1.04 -1.11 -4.98 113.70 103.15 1djr s SER 26 Ca -0.16 -0.28 0.03 0.00 0.48 0.00 0.00 55.95 56.02 1djr s SER 26 Cb 0.00 0.15 0.00 0.00 0.10 0.00 0.00 66.02 66.28 1djr s SER 26 CO 0.78 -0.28 -0.21 -0.47 0.98 0.00 0.00 173.24 174.03 1djr s TYR 27 N -1.19 2.35 -0.05 5.02 6.14 -1.26 -1.89 117.35 126.47 1djr s TYR 27 Ca -0.13 -0.98 0.03 0.00 0.64 0.00 0.00 57.07 56.63 1djr s TYR 27 Cb -0.08 -1.60 0.00 0.00 0.42 0.00 0.00 41.96 40.71 1djr s TYR 27 CO 0.00 -0.41 -0.14 0.99 0.64 0.00 0.00 175.55 176.63 1djr s THR 28 N 0.46 1.20 -0.04 4.34 2.01 -0.03 -5.01 115.64 118.57 1djr s THR 28 Ca -0.17 -0.56 0.01 0.00 0.31 0.00 0.00 61.69 61.29 1djr s THR 28 Cb -0.17 -1.06 0.02 0.00 0.01 0.00 0.00 72.50 71.30 1djr s THR 28 CO 0.07 0.36 -0.05 -0.70 -0.69 0.00 0.00 174.62 173.61 1djr s GLU 29 N 0.33 0.81 -0.05 4.92 2.12 -1.26 -0.80 118.70 124.77 1djr s GLU 29 Ca -0.08 -0.11 0.06 0.00 0.36 0.00 0.00 54.97 55.19 1djr s GLU 29 Cb -0.13 -0.81 -0.01 0.00 0.26 0.00 0.00 34.13 33.44 1djr s GLU 29 CO 0.03 -0.07 -0.22 0.45 -0.54 0.00 0.00 175.26 174.91 1djr s SER 30 N 0.85 2.72 -0.09 -1.70 0.15 -0.23 -5.00 113.70 110.40 1djr s SER 30 Ca -0.11 -0.45 0.14 0.00 0.70 0.00 0.00 55.95 56.23 1djr s SER 30 Cb -0.14 -0.69 0.44 0.00 -1.71 0.00 0.00 66.02 63.92 1djr s SER 30 CO 0.00 0.22 1.36 1.15 1.20 0.00 0.00 173.24 177.18 1djr n MET 31 N 2.95 3.00 -2.19 5.44 0.00 -1.26 -2.48 117.12 122.58 1djr n MET 31 Ca -0.17 -2.47 -0.41 0.00 0.00 0.00 0.00 57.70 54.65 1djr n MET 31 Cb 0.52 -1.58 -0.03 0.00 0.00 0.00 0.00 33.22 32.14 1djr n MET 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1djr s ALA 32 N -1.85 3.49 0.30 3.17 0.00 -1.26 -4.85 121.76 120.76 1djr s ALA 32 Ca 0.34 1.17 -0.29 0.00 0.00 0.00 0.00 51.96 53.18 1djr s ALA 32 Cb 0.23 -3.46 -0.11 0.00 0.00 0.00 0.00 23.12 19.79 1djr s ALA 32 CO 0.14 -0.54 1.50 0.20 0.00 0.00 0.00 175.76 177.06 1djr s GLY 33 N -0.34 2.42 0.00 0.00 0.00 -1.26 -1.08 107.32 107.06 1djr s GLY 33 Ca 0.50 1.47 0.00 0.00 0.00 0.00 0.00 44.72 46.70 1djr s GLY 33 CO 0.47 2.36 0.00 0.28 0.00 0.00 0.00 173.10 176.21 1djr n LYS 34 N 1.75 -0.22 -2.54 2.90 4.76 -1.26 -4.83 118.16 118.73 1djr n LYS 34 Ca 0.06 0.05 -0.11 0.00 -2.87 0.00 0.00 58.31 55.44 1djr n LYS 34 Cb 0.39 -3.36 0.03 0.00 -1.84 0.00 0.00 35.03 30.25 1djr n LYS 34 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 1djr n ARG 35 N -1.87 2.36 -2.55 1.97 5.12 -0.24 -4.98 116.66 116.47 1djr n ARG 35 Ca 0.00 -3.76 -0.41 0.00 -1.93 0.00 0.00 57.85 51.75 1djr n ARG 35 Cb 0.05 -1.81 -0.03 0.00 -1.16 0.00 0.00 32.46 29.51 1djr n ARG 35 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 1djr s GLU 36 N -3.62 3.51 0.27 5.56 8.01 -1.17 -4.34 118.70 126.93 1djr s GLU 36 Ca 0.36 -0.96 -0.16 0.00 0.01 0.00 0.00 54.97 54.22 1djr s GLU 36 Cb 0.37 -5.16 0.01 0.00 -4.31 0.00 0.00 34.13 25.05 1djr s GLU 36 CO -0.02 -2.21 0.60 0.00 0.01 0.00 0.00 175.26 173.64 1djr s MET 37 N 5.13 1.70 -0.01 1.61 0.23 -1.03 -4.19 119.30 122.74 1djr s MET 37 Ca 0.44 -1.17 0.05 0.00 -1.03 0.00 0.00 55.69 53.98 1djr s MET 37 Cb -0.01 0.54 -0.01 0.00 -1.53 0.00 0.00 34.83 33.81 1djr s MET 37 CO -0.06 -0.75 -0.16 0.08 -2.03 0.00 0.00 175.02 172.11 1djr s VAL 38 N -3.84 1.24 -0.07 5.16 1.01 -1.22 -1.07 120.40 121.61 1djr s VAL 38 Ca 0.18 -0.67 0.03 0.00 0.00 0.00 0.00 61.98 61.52 1djr s VAL 38 Cb -0.03 -1.03 0.01 0.00 0.00 0.00 0.00 36.38 35.33 1djr s VAL 38 CO 0.09 0.35 -0.16 -0.63 0.00 0.00 0.00 175.10 174.74 1djr s ILE 39 N -0.36 1.45 0.17 2.22 1.01 0.02 -1.23 121.20 124.48 1djr s ILE 39 Ca 0.06 -0.67 0.11 0.00 0.00 0.00 0.00 60.65 60.15 1djr s ILE 39 Cb -0.06 -1.28 -0.04 0.00 0.01 0.00 0.00 42.46 41.08 1djr s ILE 39 CO -0.01 0.42 -0.25 0.27 0.00 0.00 0.00 174.94 175.38 1djr s ILE 40 N 0.51 2.32 0.17 2.92 -4.36 -0.05 -0.85 121.20 121.86 1djr s ILE 40 Ca -0.15 -1.95 0.04 0.00 -0.26 0.00 0.00 60.65 58.34 1djr s ILE 40 Cb -0.16 -2.09 -0.05 0.00 1.25 0.00 0.00 42.46 41.42 1djr s ILE 40 CO 0.05 -0.05 -0.08 0.42 0.24 0.00 0.00 174.94 175.52 1djr s THR 41 N -1.48 1.17 0.19 8.37 -4.23 -0.79 -0.84 115.64 118.03 1djr s THR 41 Ca 0.19 -2.06 0.07 0.00 -1.18 0.00 0.00 61.69 58.70 1djr s THR 41 Cb -0.09 -1.99 -0.05 0.00 1.34 0.00 0.00 72.50 71.72 1djr s THR 41 CO 0.09 -0.63 -0.13 -0.36 -0.54 0.00 0.00 174.62 173.05 1djr s PHE 42 N -3.33 1.61 0.48 3.99 0.08 -0.54 -0.79 117.98 119.48 1djr s PHE 42 Ca 0.20 -0.62 0.41 0.00 0.12 0.00 0.00 56.93 57.04 1djr s PHE 42 Cb 0.03 -0.76 2.07 0.00 -0.57 0.00 0.00 43.02 43.79 1djr s PHE 42 CO 0.03 0.29 2.25 1.57 -0.10 0.00 0.00 175.22 179.26 1djr h LYS 43 N 2.61 0.00 0.00 0.44 2.10 -1.89 -0.35 116.57 119.48 1djr h LYS 43 Ca -0.38 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.27 1djr h LYS 43 Cb 1.21 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.54 1djr h LYS 43 CO 0.62 0.00 0.00 -1.13 -2.00 0.00 0.00 179.45 176.95 1djr n SER 44 N -3.10 0.42 0.00 7.07 3.41 -1.26 -4.85 113.62 115.31 1djr n SER 44 Ca -0.02 0.64 0.00 0.00 -0.26 0.00 0.00 58.87 59.24 1djr n SER 44 Cb 0.15 -0.72 0.00 0.00 -0.26 0.00 0.00 64.21 63.38 1djr n SER 44 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1djr n GLY 45 N -0.64 0.52 3.79 5.00 0.00 -0.14 -5.07 105.19 108.64 1djr n GLY 45 Ca 0.01 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.67 1djr n GLY 45 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1djr s GLU 46 N -0.86 4.45 -0.03 1.61 2.02 -1.25 -4.85 118.70 119.80 1djr s GLU 46 Ca 0.00 1.31 0.04 0.00 0.02 0.00 0.00 54.97 56.34 1djr s GLU 46 Cb 0.00 -2.63 -0.00 0.00 0.10 0.00 0.00 34.13 31.60 1djr s GLU 46 CO 0.00 0.15 -0.13 0.99 0.02 0.00 0.00 175.26 176.29 1djr s THR 47 N -1.74 1.10 0.05 3.63 2.01 -1.26 -1.47 115.64 117.96 1djr s THR 47 Ca 0.54 -0.55 0.01 0.00 0.31 0.00 0.00 61.69 61.99 1djr s THR 47 Cb -0.17 -0.95 -0.03 0.00 0.01 0.00 0.00 72.50 71.36 1djr s THR 47 CO 0.22 0.32 -0.05 -0.36 -0.69 0.00 0.00 174.62 174.06 1djr s PHE 48 N -0.02 0.60 0.23 4.92 0.08 -0.02 -3.94 117.98 119.83 1djr s PHE 48 Ca -0.01 -0.74 0.10 0.00 0.12 0.00 0.00 56.93 56.40 1djr s PHE 48 Cb -0.09 -0.38 -0.05 0.00 -0.57 0.00 0.00 43.02 41.94 1djr s PHE 48 CO 0.01 -0.19 -0.18 1.14 -0.10 0.00 0.00 175.22 175.90 1djr s GLN 49 N -2.65 1.48 -0.27 0.44 -2.07 -0.17 -0.87 119.66 115.54 1djr s GLN 49 Ca -0.02 -1.63 -0.11 0.00 -1.82 0.00 0.00 55.36 51.78 1djr s GLN 49 Cb -0.02 -1.48 -0.05 0.00 -1.09 0.00 0.00 33.01 30.37 1djr s GLN 49 CO -0.04 0.28 0.21 0.08 -1.32 0.00 0.00 175.29 174.50 1djr s VAL 50 N -2.52 5.30 0.67 3.63 1.01 -0.36 -0.89 120.40 127.24 1djr s VAL 50 Ca 0.24 0.22 -0.16 0.00 0.00 0.00 0.00 61.98 62.29 1djr s VAL 50 Cb -0.04 -3.55 0.01 0.00 0.00 0.00 0.00 36.38 32.80 1djr s VAL 50 CO 0.10 0.25 1.17 -1.61 0.00 0.00 0.00 175.10 175.02 1djr s GLU 51 N 1.71 2.56 0.22 2.72 2.02 -1.26 -3.42 118.70 123.24 1djr s GLU 51 Ca 0.08 1.65 -0.32 0.00 0.02 0.00 0.00 54.97 56.40 1djr s GLU 51 Cb -0.16 -1.90 -0.13 0.00 0.10 0.00 0.00 34.13 32.05 1djr s GLU 51 CO 0.10 -1.49 1.58 0.28 0.02 0.00 0.00 175.26 175.75 1djr n VAL 52 N -2.34 0.42 -1.71 2.63 0.31 -1.26 -4.88 118.33 111.49 1djr n VAL 52 Ca 0.12 -0.10 -0.40 0.00 -0.01 0.00 0.00 64.34 63.95 1djr n VAL 52 Cb 0.51 -1.71 0.02 0.00 -0.91 0.00 0.00 33.84 31.75 1djr n VAL 52 CO 0.00 0.00 0.00 -2.65 -1.32 0.00 0.00 176.83 172.86 1djr n PRO 53 N 2.98 1.88 -3.59 5.55 -0.02 -1.26 -4.96 135.00 135.57 1djr n PRO 53 Ca 0.14 0.67 -0.04 0.00 -2.02 0.00 0.00 63.50 62.25 1djr n PRO 53 Cb 0.32 -2.44 0.02 0.00 -0.02 0.00 0.00 33.50 31.38 1djr n PRO 53 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1djr n GLY 54 N 0.79 0.79 0.10 -1.23 0.00 -1.26 -5.04 105.19 99.35 1djr n GLY 54 Ca 0.07 -1.16 0.10 0.00 0.00 0.00 0.00 46.02 45.04 1djr n GLY 54 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1djr n SER 55 N -1.31 0.49 0.00 1.61 3.41 -1.26 -1.64 113.62 114.92 1djr n SER 55 Ca -0.04 0.64 0.14 0.00 -0.26 0.00 0.00 58.87 59.35 1djr n SER 55 Cb 0.53 -0.73 0.64 0.00 -0.26 0.00 0.00 64.21 64.39 1djr n SER 55 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1djr n GLN 56 N -2.06 0.15 -3.91 4.33 0.00 -1.26 -4.81 117.38 109.83 1djr n GLN 56 Ca 0.02 0.02 -0.35 0.00 0.00 0.00 0.00 57.00 56.69 1djr n GLN 56 Cb 0.18 -1.50 -0.05 0.00 0.00 0.00 0.00 30.24 28.87 1djr n GLN 56 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.06 176.05 1djr s HIS 57 N -2.84 3.56 0.37 2.61 3.76 -0.65 -5.11 115.29 116.99 1djr s HIS 57 Ca 0.18 0.41 0.02 0.00 -0.15 0.00 0.00 55.06 55.53 1djr s HIS 57 Cb 0.19 -1.87 -0.02 0.00 1.11 0.00 0.00 32.58 31.99 1djr s HIS 57 CO 0.48 0.68 0.56 0.96 -0.85 0.00 0.00 174.74 176.57 1djr s ILE 58 N -1.21 4.49 0.33 0.60 -4.36 -1.26 -4.94 121.20 114.84 1djr s ILE 58 Ca 0.23 -0.63 0.05 0.00 -0.26 0.00 0.00 60.65 60.04 1djr s ILE 58 Cb -0.12 -3.63 0.30 0.00 1.25 0.00 0.00 42.46 40.26 1djr s ILE 58 CO 0.13 -0.37 1.88 0.44 0.24 0.00 0.00 174.94 177.26 1djr h ASP 59 N 0.68 0.77 0.67 4.36 3.32 -1.99 -0.79 116.42 123.44 1djr h ASP 59 Ca -0.48 0.03 0.00 0.00 0.02 0.00 0.00 57.03 56.60 1djr h ASP 59 Cb 1.24 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 40.67 1djr h ASP 59 CO 0.58 0.43 0.00 0.77 -1.72 0.00 0.00 179.24 179.30 1djr h SER 60 N 0.83 0.00 1.19 6.45 4.64 -2.05 -1.74 113.55 122.87 1djr h SER 60 Ca 0.43 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.75 1djr h SER 60 Cb 0.52 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.61 1djr h SER 60 CO -0.20 0.00 -0.18 0.00 -0.87 0.00 0.00 176.83 175.58 1djr n GLN 61 N -2.69 0.21 -0.16 4.77 6.02 -0.30 -4.05 117.38 121.18 1djr n GLN 61 Ca 0.00 0.13 -0.10 0.00 -0.01 0.00 0.00 57.00 57.03 1djr n GLN 61 Cb 0.22 -1.71 -0.00 0.00 1.02 0.00 0.00 30.24 29.77 1djr n GLN 61 CO 0.00 0.00 0.00 0.87 -1.01 0.00 0.00 177.06 176.92 1djr h LYS 62 N 0.00 0.78 -0.12 -1.09 1.79 -1.36 0.04 116.57 116.61 1djr h LYS 62 Ca 0.00 -0.22 -0.12 0.00 -2.18 0.00 0.00 60.65 58.13 1djr h LYS 62 Cb 0.69 -0.08 -0.01 0.00 -1.58 0.00 0.00 32.23 31.24 1djr h LYS 62 CO 0.00 0.81 -0.46 0.87 -1.08 0.00 0.00 179.45 179.59 1djr h LYS 63 N 0.64 0.30 -0.09 3.15 1.57 -1.78 -3.03 116.57 117.32 1djr h LYS 63 Ca 0.14 -0.16 -0.13 0.00 -1.87 0.00 0.00 60.65 58.63 1djr h LYS 63 Cb 0.43 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.73 1djr h LYS 63 CO 0.01 0.70 -0.53 0.00 -0.57 0.00 0.00 179.45 179.07 1djr h ALA 64 N 1.27 0.94 -0.67 3.86 0.00 -1.52 -1.19 119.26 121.96 1djr h ALA 64 Ca 0.02 -0.49 -0.04 0.00 0.00 0.00 0.00 54.91 54.39 1djr h ALA 64 Cb 0.91 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.58 1djr h ALA 64 CO 0.07 0.68 0.26 0.82 0.00 0.00 0.00 179.25 181.08 1djr h ILE 65 N 0.20 1.24 -0.57 0.00 2.04 -0.92 -0.84 117.51 118.65 1djr h ILE 65 Ca 0.00 -0.76 -0.10 0.00 1.00 0.00 0.00 64.86 65.00 1djr h ILE 65 Cb 0.99 0.49 -0.02 0.00 -0.74 0.00 0.00 36.82 37.55 1djr h ILE 65 CO 0.08 0.30 -0.05 -0.33 0.00 0.00 0.00 178.15 178.16 1djr h GLU 66 N 0.95 1.04 -0.26 2.37 4.39 -1.36 -2.32 114.58 119.39 1djr h GLU 66 Ca 0.22 -0.36 0.00 0.00 0.34 0.00 0.00 59.36 59.57 1djr h GLU 66 Cb 0.22 -0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 28.77 1djr h GLU 66 CO -0.02 1.05 0.17 -0.09 -1.16 0.00 0.00 179.01 178.97 1djr h ARG 67 N 0.93 0.35 -0.70 2.33 2.43 -1.00 -1.50 114.38 117.23 1djr h ARG 67 Ca 0.16 -0.02 0.02 0.00 -0.81 0.00 0.00 59.98 59.33 1djr h ARG 67 Cb 0.61 -0.08 -0.04 0.00 -0.42 0.00 0.00 29.97 30.04 1djr h ARG 67 CO 0.04 0.23 0.44 1.98 -1.51 0.00 0.00 179.97 181.15 1djr h MET 68 N 0.36 0.85 -0.76 0.20 4.05 -0.92 0.15 114.93 118.87 1djr h MET 68 Ca 0.10 -0.05 -0.03 0.00 -0.28 0.00 0.00 59.70 59.43 1djr h MET 68 Cb -0.04 -0.19 -0.03 0.00 -0.80 0.00 0.00 31.60 30.53 1djr h MET 68 CO -0.02 0.56 0.34 0.87 0.23 0.00 0.00 176.91 178.90 1djr h LYS 69 N 0.88 1.10 -0.41 0.39 1.57 -1.23 -0.61 116.57 118.26 1djr h LYS 69 Ca 0.27 -0.18 0.04 0.00 -1.87 0.00 0.00 60.65 58.92 1djr h LYS 69 Cb -0.02 -0.19 -0.04 0.00 0.08 0.00 0.00 32.23 32.06 1djr h LYS 69 CO -0.09 0.87 0.18 -0.44 -0.57 0.00 0.00 179.45 179.40 1djr h ASP 70 N 1.07 0.24 -0.42 0.86 3.32 -0.32 -2.26 116.42 118.91 1djr h ASP 70 Ca 0.26 0.03 -0.01 0.00 0.02 0.00 0.00 57.03 57.33 1djr h ASP 70 Cb 0.15 -0.01 -0.02 0.00 0.22 0.00 0.00 39.33 39.67 1djr h ASP 70 CO -0.03 0.18 0.23 0.74 -1.72 0.00 0.00 179.24 178.64 1djr h THR 71 N 0.37 1.15 -0.81 0.35 2.02 -0.26 -2.37 112.91 113.36 1djr h THR 71 Ca 0.18 -0.38 -0.04 0.00 0.77 0.00 0.00 66.41 66.94 1djr h THR 71 Cb 0.12 0.64 -0.04 0.00 -1.74 0.00 0.00 68.15 67.14 1djr h THR 71 CO -0.15 0.16 0.35 -0.07 0.37 0.00 0.00 175.52 176.18 1djr h LEU 72 N 0.54 1.08 0.23 2.58 3.38 -0.95 0.32 115.31 122.50 1djr h LEU 72 Ca 0.15 -0.15 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 1djr h LEU 72 Cb 0.04 -0.28 -0.00 0.00 0.09 0.00 0.00 40.66 40.51 1djr h LEU 72 CO -0.02 0.94 -0.13 -0.09 0.09 0.00 0.00 178.44 179.22 1djr h ARG 73 N 1.16 -0.32 -0.02 1.13 2.43 -1.24 -0.91 114.38 116.61 1djr h ARG 73 Ca 0.27 0.02 -0.12 0.00 -0.81 0.00 0.00 59.98 59.35 1djr h ARG 73 Cb 0.17 0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 29.78 1djr h ARG 73 CO -0.03 -0.22 -0.55 0.97 -1.51 0.00 0.00 179.97 178.64 1djr h ILE 74 N -0.34 1.39 -0.57 1.20 6.09 -1.29 -0.98 117.51 123.02 1djr h ILE 74 Ca -0.03 -1.88 -0.02 0.00 -1.37 0.00 0.00 64.86 61.57 1djr h ILE 74 Cb 0.27 1.99 -0.03 0.00 0.47 0.00 0.00 36.82 39.52 1djr h ILE 74 CO 0.03 0.54 0.29 0.74 -3.07 0.00 0.00 178.15 176.68 1djr h THR 75 N 0.04 1.20 0.14 2.19 2.02 -0.82 -1.71 112.91 115.97 1djr h THR 75 Ca -0.00 -0.55 -0.01 0.00 0.77 0.00 0.00 66.41 66.62 1djr h THR 75 Cb 0.98 0.51 0.00 0.00 -1.74 0.00 0.00 68.15 67.91 1djr h THR 75 CO 0.07 0.22 -0.07 0.22 0.37 0.00 0.00 175.52 176.34 1djr h TYR 76 N 0.77 -0.18 -0.20 3.16 3.20 -0.85 -1.97 116.97 120.91 1djr h TYR 76 Ca 0.20 -0.00 -0.03 0.00 3.14 0.00 0.00 58.73 62.04 1djr h TYR 76 Cb 0.09 0.06 -0.01 0.00 1.54 0.00 0.00 36.73 38.41 1djr h TYR 76 CO -0.01 -0.06 0.01 -0.07 -1.64 0.00 0.00 178.16 176.39 1djr h LEU 77 N -0.24 0.26 -1.40 2.82 3.38 -1.00 -2.38 115.31 116.75 1djr h LEU 77 Ca -0.02 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 57.92 1djr h LEU 77 Cb 0.19 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 40.87 1djr h LEU 77 CO 0.03 0.31 0.00 0.35 0.09 0.00 0.00 178.44 179.22 1djr n THR 78 N -4.38 0.19 -2.99 0.22 -2.24 -0.66 -4.95 114.28 99.48 1djr n THR 78 Ca -0.00 -0.42 -0.22 0.00 -2.27 0.00 0.00 64.05 61.14 1djr n THR 78 Cb 0.18 0.65 0.02 0.00 -2.10 0.00 0.00 70.33 69.08 1djr n THR 78 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1djr n GLU 79 N 0.64 -4.11 -2.49 -0.78 1.02 -0.90 -4.93 120.64 109.09 1djr n GLU 79 Ca 0.17 0.82 -0.41 0.00 -0.02 0.00 0.00 57.16 57.72 1djr n GLU 79 Cb 0.42 -5.62 -0.03 0.00 -0.02 0.00 0.00 31.44 26.19 1djr n GLU 79 CO 0.00 0.00 0.00 0.99 1.18 0.00 0.00 177.13 179.30 1djr s THR 80 N -3.08 4.02 0.08 2.62 2.01 -0.78 -4.79 115.64 115.71 1djr s THR 80 Ca 0.27 1.59 -0.30 0.00 0.31 0.00 0.00 61.69 63.56 1djr s THR 80 Cb -0.13 -4.02 -0.06 0.00 0.01 0.00 0.00 72.50 68.31 1djr s THR 80 CO 0.34 0.20 1.19 -0.75 -0.69 0.00 0.00 174.62 174.91 1djr s LYS 81 N 0.30 4.45 -0.03 4.92 2.20 -1.26 -4.33 119.74 125.99 1djr s LYS 81 Ca 0.53 1.78 -0.20 0.00 -0.36 0.00 0.00 55.97 57.72 1djr s LYS 81 Cb -0.29 -3.33 -0.05 0.00 -1.51 0.00 0.00 37.83 32.65 1djr s LYS 81 CO 0.32 -0.22 0.55 0.42 -0.36 0.00 0.00 175.35 176.07 1djr s ILE 82 N 0.87 4.98 0.00 5.43 1.01 0.01 -3.68 121.20 129.82 1djr s ILE 82 Ca 0.58 1.15 0.00 0.00 0.00 0.00 0.00 60.65 62.38 1djr s ILE 82 Cb -0.30 -3.89 0.00 0.00 0.01 0.00 0.00 42.46 38.28 1djr s ILE 82 CO 0.30 0.41 0.00 -0.67 0.00 0.00 0.00 174.94 174.99 1djr n ASP 83 N 2.83 0.00 -4.36 3.58 -0.08 0.95 -1.27 116.55 118.20 1djr n ASP 83 Ca -0.08 0.19 -0.19 0.00 -1.51 0.00 0.00 54.79 53.21 1djr n ASP 83 Cb 0.51 -0.26 -0.10 0.00 2.34 0.00 0.00 41.12 43.61 1djr n ASP 83 CO 0.00 0.00 0.00 -0.54 0.12 0.00 0.00 177.20 176.78 1djr s LYS 84 N -0.53 1.36 -0.04 -0.67 1.02 -1.18 -0.68 119.74 119.03 1djr s LYS 84 Ca 0.00 -1.61 0.05 0.00 0.02 0.00 0.00 55.97 54.43 1djr s LYS 84 Cb 0.00 -1.16 -0.01 0.00 -0.52 0.00 0.00 37.83 36.14 1djr s LYS 84 CO 0.00 0.19 -0.19 -0.51 -0.92 0.00 0.00 175.35 173.92 1djr s LEU 85 N -3.33 1.98 -0.29 3.17 1.43 -0.46 -1.10 118.68 120.08 1djr s LEU 85 Ca 0.23 -0.38 -0.12 0.00 -1.03 0.00 0.00 54.13 52.83 1djr s LEU 85 Cb -0.01 -1.05 -0.04 0.00 0.03 0.00 0.00 46.19 45.13 1djr s LEU 85 CO 0.07 0.20 0.25 0.00 0.23 0.00 0.00 176.35 177.10 1djr s VAL 87 N 1.84 1.33 -0.06 0.00 -7.23 -0.37 -0.49 120.40 115.42 1djr s VAL 87 Ca 0.09 -1.62 -0.25 0.00 -1.81 0.00 0.00 61.98 58.39 1djr s VAL 87 Cb -0.16 -1.44 -0.03 0.00 0.56 0.00 0.00 36.38 35.31 1djr s VAL 87 CO 0.11 -0.34 0.79 0.26 -0.31 0.00 0.00 175.10 175.60 1djr s TRP 88 N -1.86 3.59 -1.94 2.82 0.51 0.13 -1.61 118.94 120.58 1djr s TRP 88 Ca 0.06 1.37 0.21 0.00 -2.12 0.00 0.00 56.10 55.63 1djr s TRP 88 Cb -0.06 -2.91 0.62 0.00 -0.81 0.00 0.00 33.47 30.31 1djr s TRP 88 CO 0.03 0.04 1.51 0.27 -0.51 0.00 0.00 176.95 178.29 1djr n ASN 89 N 3.92 3.76 -1.79 2.95 0.23 -0.65 -2.01 115.26 121.67 1djr n ASN 89 Ca 0.01 -2.03 -0.03 0.00 -0.53 0.00 0.00 54.58 52.00 1djr n ASN 89 Cb 0.51 -0.47 0.30 0.00 -2.08 0.00 0.00 39.78 38.04 1djr n ASN 89 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1djr n ASN 90 N 1.49 4.59 -4.07 0.53 6.94 -1.26 -4.92 115.26 118.56 1djr n ASN 90 Ca 0.23 -3.23 -0.12 0.00 -0.02 0.00 0.00 54.58 51.44 1djr n ASN 90 Cb 0.60 -0.71 -0.11 0.00 -2.36 0.00 0.00 39.78 37.20 1djr n ASN 90 CO 0.00 0.00 0.00 -0.54 -1.03 0.00 0.00 177.26 175.69 1djr s LYS 91 N -2.99 0.54 -0.17 -3.83 -0.14 -1.26 -5.09 119.74 106.79 1djr s LYS 91 Ca 0.53 -0.81 0.01 0.00 -1.36 0.00 0.00 55.97 54.33 1djr s LYS 91 Cb 0.43 -0.23 0.03 0.00 -1.68 0.00 0.00 37.83 36.37 1djr s LYS 91 CO 0.12 0.03 -0.13 0.99 -0.76 0.00 0.00 175.35 175.60 1djr s THR 92 N -1.66 1.68 0.93 2.17 2.01 -1.26 -2.80 115.64 116.70 1djr s THR 92 Ca -0.08 -0.84 -0.12 0.00 0.31 0.00 0.00 61.69 60.96 1djr s THR 92 Cb -0.08 -1.64 0.15 0.00 0.01 0.00 0.00 72.50 70.94 1djr s THR 92 CO -0.00 0.34 1.10 -2.16 -0.69 0.00 0.00 174.62 173.21 1djr s PRO 93 N 1.42 0.95 0.59 4.92 0.04 -1.26 -5.07 135.00 136.59 1djr s PRO 93 Ca 0.02 0.65 -0.20 0.00 0.04 0.00 0.00 61.00 61.51 1djr s PRO 93 Cb -0.14 -1.79 -0.04 0.00 0.04 0.00 0.00 34.50 32.57 1djr s PRO 93 CO -0.10 -2.41 1.24 0.09 0.04 0.00 0.00 177.00 175.86 1djr n ASN 94 N -3.97 2.01 -4.58 6.66 5.03 -1.12 -4.51 115.26 114.78 1djr n ASN 94 Ca 0.06 0.89 -0.34 0.00 0.87 0.00 0.00 54.58 56.06 1djr n ASN 94 Cb 0.56 -1.52 -0.11 0.00 -1.02 0.00 0.00 39.78 37.69 1djr n ASN 94 CO 0.00 0.00 0.00 -0.55 -1.83 0.00 0.00 177.26 174.88 1djr s SER 95 N -1.14 5.18 -0.10 6.41 0.15 -0.85 -1.00 113.70 122.34 1djr s SER 95 Ca 0.76 -0.00 -0.30 0.00 0.70 0.00 0.00 55.95 57.11 1djr s SER 95 Cb -0.41 -1.80 -0.02 0.00 -1.71 0.00 0.00 66.02 62.08 1djr s SER 95 CO 0.46 0.21 1.12 -0.63 1.20 0.00 0.00 173.24 175.60 1djr s ILE 96 N 0.15 4.49 -0.24 6.45 1.01 -0.07 0.20 121.20 133.18 1djr s ILE 96 Ca 0.01 1.79 0.05 0.00 0.00 0.00 0.00 60.65 62.51 1djr s ILE 96 Cb -0.13 -4.15 -0.19 0.00 0.01 0.00 0.00 42.46 38.00 1djr s ILE 96 CO 0.02 -0.03 -0.15 0.00 0.00 0.00 0.00 174.94 174.77 1djr n ALA 97 N 5.39 1.45 -3.20 9.38 0.00 0.35 -4.88 120.51 129.01 1djr n ALA 97 Ca 0.11 -1.15 -0.11 0.00 0.00 0.00 0.00 53.44 52.28 1djr n ALA 97 Cb 0.47 -0.13 -0.04 0.00 0.00 0.00 0.00 19.45 19.76 1djr n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1djr s ALA 98 N -2.51 -1.24 0.02 0.00 0.00 -0.86 -4.97 121.76 112.19 1djr s ALA 98 Ca -0.29 0.22 0.02 0.00 0.00 0.00 0.00 51.96 51.91 1djr s ALA 98 Cb 0.08 0.75 -0.01 0.00 0.00 0.00 0.00 23.12 23.94 1djr s ALA 98 CO 0.65 -0.69 -0.06 -1.50 0.00 0.00 0.00 175.76 174.17 1djr s ILE 99 N -3.68 0.39 0.04 0.00 2.07 -1.26 -0.87 121.20 117.88 1djr s ILE 99 Ca 0.02 -0.65 0.04 0.00 -1.41 0.00 0.00 60.65 58.65 1djr s ILE 99 Cb 0.00 -0.42 -0.02 0.00 0.13 0.00 0.00 42.46 42.16 1djr s ILE 99 CO -0.12 -0.18 -0.12 -0.94 -1.91 0.00 0.00 174.94 171.66 1djr s SER 100 N -0.90 1.47 -0.00 4.50 1.04 -0.26 -4.99 113.70 114.55 1djr s SER 100 Ca -0.06 -0.46 0.03 0.00 0.48 0.00 0.00 55.95 55.94 1djr s SER 100 Cb -0.06 -0.08 -0.01 0.00 0.10 0.00 0.00 66.02 65.98 1djr s SER 100 CO -0.00 -0.01 -0.08 -0.04 0.98 0.00 0.00 173.24 174.08 1djr s MET 101 N -1.20 0.68 -0.27 4.02 -1.94 -1.26 -0.03 119.30 119.29 1djr s MET 101 Ca -0.01 -0.32 -0.21 0.00 -1.71 0.00 0.00 55.69 53.44 1djr s MET 101 Cb -0.08 -0.65 0.07 0.00 2.01 0.00 0.00 34.83 36.18 1djr s MET 101 CO 0.01 0.18 0.70 -1.59 -0.01 0.00 0.00 175.02 174.30 1djr s LYS 102 N -0.26 0.78 0.00 2.03 -2.85 -1.24 -4.86 119.74 113.33 1djr s LYS 102 Ca 0.03 1.06 0.00 0.00 -1.00 0.00 0.00 55.97 56.06 1djr s LYS 102 Cb -0.04 0.31 0.00 0.00 -2.06 0.00 0.00 37.83 36.04 1djr s LYS 102 CO -0.00 -0.12 0.00 0.09 0.10 0.00 0.00 175.35 175.42