#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k9m s GLN 2 N 0.00 3.08 -0.24 3.17 -1.52 -1.26 -1.11 119.66 121.77 1k9m s GLN 2 Ca 0.00 -0.71 -0.11 0.00 -1.95 0.00 0.00 55.36 52.59 1k9m s GLN 2 Cb 0.00 -2.79 0.09 0.00 -0.22 0.00 0.00 33.01 30.09 1k9m s GLN 2 CO 0.00 0.53 0.57 1.41 -0.25 0.00 0.00 175.29 177.55 1k9m s MET 3 N -2.86 0.54 0.28 2.91 -2.45 0.07 -4.89 119.30 112.90 1k9m s MET 3 Ca 0.32 1.14 -0.30 0.00 -1.25 0.00 0.00 55.69 55.60 1k9m s MET 3 Cb -0.11 0.31 -0.12 0.00 1.25 0.00 0.00 34.83 36.16 1k9m s MET 3 CO 0.25 -0.18 1.63 -0.35 1.05 0.00 0.00 175.02 177.41 1k9m n PRO 4 N 4.75 2.75 -0.30 4.11 -0.04 -1.26 -0.65 135.00 144.37 1k9m n PRO 4 Ca -0.17 0.98 -0.03 0.00 -0.04 0.00 0.00 63.50 64.24 1k9m n PRO 4 Cb 0.54 -2.78 0.13 0.00 -0.04 0.00 0.00 33.50 31.34 1k9m n PRO 4 CO 0.00 0.00 0.00 -0.09 -0.04 0.00 0.00 175.50 175.37 1k9m h ARG 5 N 5.13 1.18 -5.49 0.54 9.65 -1.80 -3.43 114.38 120.16 1k9m h ARG 5 Ca -0.46 -0.13 -0.46 0.00 -1.10 0.00 0.00 59.98 57.82 1k9m h ARG 5 Cb 1.22 -0.23 -0.24 0.00 -1.39 0.00 0.00 29.97 29.33 1k9m h ARG 5 CO 0.82 0.86 -0.80 1.03 2.80 0.00 0.00 179.97 184.68 1k9m s ARG 6 N -5.78 0.98 -0.17 0.20 0.52 -1.26 0.55 118.95 113.98 1k9m s ARG 6 Ca -0.12 -0.85 -0.30 0.00 -0.52 0.00 0.00 55.73 53.93 1k9m s ARG 6 Cb 0.17 -1.02 0.14 0.00 0.52 0.00 0.00 34.95 34.75 1k9m s ARG 6 CO 0.82 0.25 1.06 -0.59 0.02 0.00 0.00 175.30 176.86 1k9m s PHE 7 N -0.95 -0.30 0.18 -0.53 -0.12 -0.56 -4.98 117.98 110.72 1k9m s PHE 7 Ca 0.02 0.46 -0.30 0.00 -0.05 0.00 0.00 56.93 57.06 1k9m s PHE 7 Cb -0.09 0.47 -0.08 0.00 -0.63 0.00 0.00 43.02 42.70 1k9m s PHE 7 CO 0.02 -0.30 1.05 -0.80 -0.05 0.00 0.00 175.22 175.14 1k9m s ASN 8 N -1.31 7.36 0.04 1.98 0.01 -1.26 -0.91 114.94 120.85 1k9m s ASN 8 Ca 0.01 2.03 -0.28 0.00 -0.71 0.00 0.00 52.86 53.91 1k9m s ASN 8 Cb -0.01 -2.60 0.10 0.00 0.41 0.00 0.00 41.25 39.15 1k9m s ASN 8 CO -0.01 -0.14 1.09 0.28 -1.51 0.00 0.00 177.10 176.80 1k9m s THR 9 N -0.38 0.00 0.22 1.60 -1.32 -0.94 -4.94 115.64 109.88 1k9m s THR 9 Ca 0.47 -0.36 -0.31 0.00 -1.21 0.00 0.00 61.69 60.29 1k9m s THR 9 Cb -0.28 -1.77 -0.10 0.00 -1.51 0.00 0.00 72.50 68.84 1k9m s THR 9 CO 0.34 0.00 1.50 -0.47 -2.21 0.00 0.00 174.62 173.78 1k9m s TYR 10 N -2.88 3.01 -0.24 9.09 5.04 -1.26 -1.86 117.35 128.25 1k9m s TYR 10 Ca 0.12 0.87 -0.05 0.00 -2.44 0.00 0.00 57.07 55.57 1k9m s TYR 10 Cb 0.01 -3.88 -0.01 0.00 0.35 0.00 0.00 41.96 38.43 1k9m s TYR 10 CO -0.02 -3.00 -0.01 0.00 -1.34 0.00 0.00 175.55 171.19 1k9m h PRO 12 N 8.15 0.00 0.00 0.00 0.13 -1.95 0.38 132.00 138.71 1k9m h PRO 12 Ca -0.39 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.74 1k9m h PRO 12 Cb 1.16 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.29 1k9m h PRO 12 CO 0.60 0.01 -0.04 0.45 -0.23 0.00 0.00 178.00 178.78 1k9m h HIS 13 N 0.00 0.00 -0.19 1.56 3.86 -1.93 -3.37 115.15 115.07 1k9m h HIS 13 Ca -0.00 0.00 0.06 0.00 -1.16 0.00 0.00 60.37 59.27 1k9m h HIS 13 Cb 0.07 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.53 1k9m h HIS 13 CO 0.00 0.00 0.16 0.00 0.86 0.00 0.00 177.93 178.95 1k9m n ASN 15 N -4.25 -1.97 -3.54 0.00 2.85 0.13 -5.03 115.26 103.45 1k9m n ASN 15 Ca 0.02 -0.03 -0.11 0.00 -0.11 0.00 0.00 54.58 54.35 1k9m n ASN 15 Cb 0.29 -1.06 -0.04 0.00 1.24 0.00 0.00 39.78 40.21 1k9m n ASN 15 CO 0.00 0.00 0.00 -1.83 -2.11 0.00 0.00 177.26 173.32 1k9m s GLU 16 N -4.52 0.75 0.24 1.20 -1.05 -1.15 -4.94 118.70 109.23 1k9m s GLU 16 Ca 0.03 0.00 -0.31 0.00 -0.15 0.00 0.00 54.97 54.54 1k9m s GLU 16 Cb -0.01 0.35 -0.11 0.00 -0.44 0.00 0.00 34.13 33.92 1k9m s GLU 16 CO 0.03 -0.27 1.58 -1.01 0.95 0.00 0.00 175.26 176.55 1k9m s HIS 17 N -1.84 2.90 0.16 4.83 3.76 -1.26 -2.59 115.29 121.24 1k9m s HIS 17 Ca -0.01 0.72 -0.17 0.00 -0.15 0.00 0.00 55.06 55.45 1k9m s HIS 17 Cb -0.01 -4.00 0.03 0.00 1.11 0.00 0.00 32.58 29.72 1k9m s HIS 17 CO -0.01 -3.50 0.47 -0.65 -0.85 0.00 0.00 174.74 170.19 1k9m s GLN 18 N 0.16 1.22 0.04 1.40 -0.21 -0.78 -4.92 119.66 116.56 1k9m s GLN 18 Ca 0.66 -0.76 -0.30 0.00 0.02 0.00 0.00 55.36 54.98 1k9m s GLN 18 Cb -0.46 0.50 -0.06 0.00 1.00 0.00 0.00 33.01 33.99 1k9m s GLN 18 CO 0.41 -0.50 1.39 -2.00 -2.12 0.00 0.00 175.29 172.47 1k9m s GLU 19 N -3.83 4.30 0.17 2.91 2.12 -1.26 -2.22 118.70 120.89 1k9m s GLU 19 Ca 0.06 1.99 0.07 0.00 0.36 0.00 0.00 54.97 57.45 1k9m s GLU 19 Cb 0.00 -3.48 -0.04 0.00 0.26 0.00 0.00 34.13 30.88 1k9m s GLU 19 CO -0.08 -0.52 -0.01 -1.01 -0.54 0.00 0.00 175.26 173.09 1k9m s HIS 20 N 1.98 2.83 -0.10 5.30 3.76 -0.08 0.71 115.29 129.69 1k9m s HIS 20 Ca 0.64 -0.14 0.02 0.00 -0.15 0.00 0.00 55.06 55.43 1k9m s HIS 20 Cb -0.33 -1.38 -0.02 0.00 1.11 0.00 0.00 32.58 31.97 1k9m s HIS 20 CO 0.28 0.51 -0.16 -2.00 -0.85 0.00 0.00 174.74 172.52 1k9m s GLU 21 N -2.88 3.01 -0.17 1.40 2.12 -0.13 -1.49 118.70 120.55 1k9m s GLU 21 Ca 0.27 -0.74 -0.08 0.00 0.36 0.00 0.00 54.97 54.78 1k9m s GLU 21 Cb -0.09 -2.46 -0.04 0.00 0.26 0.00 0.00 34.13 31.79 1k9m s GLU 21 CO 0.18 0.34 0.10 0.08 -0.54 0.00 0.00 175.26 175.42 1k9m s VAL 22 N 0.01 5.13 0.01 3.70 1.01 0.19 -1.09 120.40 129.35 1k9m s VAL 22 Ca -0.05 0.08 -0.00 0.00 0.00 0.00 0.00 61.98 62.01 1k9m s VAL 22 Cb -0.15 -3.30 -0.01 0.00 0.00 0.00 0.00 36.38 32.92 1k9m s VAL 22 CO 0.05 0.49 -0.01 -0.70 0.00 0.00 0.00 175.10 174.93 1k9m s GLU 23 N 0.06 0.17 0.21 2.72 2.12 -0.85 -4.87 118.70 118.27 1k9m s GLU 23 Ca 0.08 -0.31 -0.30 0.00 0.36 0.00 0.00 54.97 54.80 1k9m s GLU 23 Cb -0.12 0.06 -0.08 0.00 0.26 0.00 0.00 34.13 34.25 1k9m s GLU 23 CO -0.00 -0.03 1.07 0.15 -0.54 0.00 0.00 175.26 175.92 1k9m s LYS 24 N -0.76 4.64 -0.25 4.30 1.02 -1.26 -0.80 119.74 126.64 1k9m s LYS 24 Ca -0.08 1.70 -0.29 0.00 0.02 0.00 0.00 55.97 57.32 1k9m s LYS 24 Cb -0.05 -3.26 -0.03 0.00 -0.52 0.00 0.00 37.83 33.97 1k9m s LYS 24 CO -0.00 0.17 1.77 0.08 -0.92 0.00 0.00 175.35 176.44 1k9m s VAL 25 N -0.59 3.50 0.07 3.17 1.01 -0.90 -4.88 120.40 121.78 1k9m s VAL 25 Ca 0.47 0.54 -0.29 0.00 0.00 0.00 0.00 61.98 62.70 1k9m s VAL 25 Cb -0.29 -3.57 -0.05 0.00 0.00 0.00 0.00 36.38 32.46 1k9m s VAL 25 CO 0.36 -0.30 0.95 -0.13 0.00 0.00 0.00 175.10 175.98 1k9m s ARG 26 N 5.21 4.64 0.39 2.72 0.52 -1.26 -4.99 118.95 126.17 1k9m s ARG 26 Ca 0.79 1.40 -0.28 0.00 -0.52 0.00 0.00 55.73 57.12 1k9m s ARG 26 Cb -0.26 -3.40 -0.11 0.00 0.52 0.00 0.00 34.95 31.70 1k9m s ARG 26 CO 0.32 0.13 1.49 0.43 0.02 0.00 0.00 175.30 177.70 1k9m n SER 27 N 3.15 3.80 -4.85 0.23 7.64 -1.26 -4.99 113.62 117.34 1k9m n SER 27 Ca 0.03 1.22 -0.35 0.00 1.01 0.00 0.00 58.87 60.77 1k9m n SER 27 Cb 0.50 -1.63 -0.06 0.00 -1.01 0.00 0.00 64.21 62.01 1k9m n SER 27 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1k9m s GLY 28 N -0.16 2.44 0.26 0.23 0.00 -1.26 -5.05 107.32 103.78 1k9m s GLY 28 Ca 0.54 -0.18 -0.29 0.00 0.00 0.00 0.00 44.72 44.79 1k9m s GLY 28 CO 0.63 0.10 0.98 -1.60 0.00 0.00 0.00 173.10 173.21 1k9m s ARG 29 N -1.90 4.76 0.37 2.90 3.52 -1.26 -5.03 118.95 122.30 1k9m s ARG 29 Ca 0.36 1.55 -0.21 0.00 -0.13 0.00 0.00 55.73 57.29 1k9m s ARG 29 Cb -0.15 -3.18 -0.10 0.00 -1.56 0.00 0.00 34.95 29.96 1k9m s ARG 29 CO 0.19 0.40 0.90 -0.65 -0.81 0.00 0.00 175.30 175.33 1k9m s GLN 30 N -1.38 4.29 0.18 5.12 -0.21 -1.26 -4.99 119.66 121.41 1k9m s GLN 30 Ca 0.43 1.09 0.22 0.00 0.02 0.00 0.00 55.36 57.12 1k9m s GLN 30 Cb -0.26 -2.43 -0.02 0.00 1.00 0.00 0.00 33.01 31.30 1k9m s GLN 30 CO 0.33 0.11 1.01 1.79 -2.12 0.00 0.00 175.29 176.41 1k9m h THR 31 N 2.16 0.08 -0.69 -0.19 1.35 -2.03 -3.48 112.91 110.11 1k9m h THR 31 Ca -0.48 -1.16 -0.24 0.00 -0.55 0.00 0.00 66.41 63.98 1k9m h THR 31 Cb 1.18 1.59 -0.09 0.00 -1.73 0.00 0.00 68.15 69.11 1k9m h THR 31 CO 0.63 0.05 -0.23 0.61 -0.25 0.00 0.00 175.52 176.33 1k9m n GLY 32 N 1.21 1.12 0.04 5.82 0.00 -1.26 -4.88 105.19 107.24 1k9m n GLY 32 Ca -0.01 -0.48 0.00 0.00 0.00 0.00 0.00 46.02 45.53 1k9m n GLY 32 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1k9m n MET 33 N -2.60 -0.31 -0.84 1.61 2.81 -1.26 -4.79 117.12 111.75 1k9m n MET 33 Ca -0.12 -0.70 -0.29 0.00 -1.81 0.00 0.00 57.70 54.78 1k9m n MET 33 Cb 0.41 -1.02 0.20 0.00 -0.71 0.00 0.00 33.22 32.10 1k9m n MET 33 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 1k9m s LYS 34 N -0.21 0.13 0.21 0.03 3.01 -1.26 -4.86 119.74 116.79 1k9m s LYS 34 Ca 0.01 0.89 -0.10 0.00 -1.01 0.00 0.00 55.97 55.76 1k9m s LYS 34 Cb 0.01 -1.67 0.17 0.00 -1.01 0.00 0.00 37.83 35.33 1k9m s LYS 34 CO 0.01 -3.03 1.86 2.35 0.51 0.00 0.00 175.35 177.05 1k9m h TRP 35 N -2.13 0.88 -0.37 3.18 7.01 -2.00 -2.52 115.95 120.01 1k9m h TRP 35 Ca -0.55 0.02 0.01 0.00 2.11 0.00 0.00 58.89 60.49 1k9m h TRP 35 Cb 1.31 -0.29 -0.02 0.00 -2.10 0.00 0.00 29.16 28.06 1k9m h TRP 35 CO 0.35 0.53 0.24 0.97 -2.79 0.00 0.00 178.44 177.74 1k9m h ILE 36 N 0.94 1.08 -0.40 2.65 6.09 -1.99 -0.35 117.51 125.52 1k9m h ILE 36 Ca 0.28 -0.16 -0.05 0.00 -1.37 0.00 0.00 64.86 63.55 1k9m h ILE 36 Cb -0.04 0.57 -0.01 0.00 0.47 0.00 0.00 36.82 37.80 1k9m h ILE 36 CO -0.08 0.09 0.04 0.44 -3.07 0.00 0.00 178.15 175.56 1k9m h ASP 37 N 0.47 0.65 -0.40 2.19 3.32 -1.79 -1.93 116.42 118.93 1k9m h ASP 37 Ca 0.14 -0.28 -0.14 0.00 0.02 0.00 0.00 57.03 56.77 1k9m h ASP 37 Cb -0.01 -0.17 -0.01 0.00 0.22 0.00 0.00 39.33 39.35 1k9m h ASP 37 CO -0.03 0.77 -0.29 0.03 -1.72 0.00 0.00 179.24 178.01 1k9m h ARG 38 N 0.51 0.93 -0.35 3.56 3.08 -1.22 -2.49 114.38 118.40 1k9m h ARG 38 Ca 0.12 -0.43 -0.10 0.00 0.07 0.00 0.00 59.98 59.64 1k9m h ARG 38 Cb 0.42 -0.01 -0.02 0.00 0.08 0.00 0.00 29.97 30.44 1k9m h ARG 38 CO 0.01 1.09 -0.19 0.37 -1.07 0.00 0.00 179.97 180.18 1k9m h GLN 39 N 0.78 0.67 0.90 0.04 4.15 -1.03 0.19 115.11 120.81 1k9m h GLN 39 Ca 0.09 -0.24 -0.04 0.00 0.77 0.00 0.00 58.65 59.22 1k9m h GLN 39 Cb 0.86 -0.04 0.01 0.00 0.21 0.00 0.00 27.48 28.51 1k9m h GLN 39 CO 0.08 0.81 -0.46 -0.09 -1.93 0.00 0.00 178.83 177.24 1k9m h ARG 40 N 0.59 -1.21 -0.29 1.69 2.43 -1.28 0.67 114.38 116.98 1k9m h ARG 40 Ca 0.09 0.08 0.07 0.00 -0.81 0.00 0.00 59.98 59.41 1k9m h ARG 40 Cb 0.65 0.27 -0.08 0.00 -0.42 0.00 0.00 29.97 30.40 1k9m h ARG 40 CO 0.05 -0.80 -0.26 0.93 -1.51 0.00 0.00 179.97 178.37 1k9m h GLU 41 N -1.25 -0.24 0.05 0.20 5.08 -1.39 -1.64 114.58 115.38 1k9m h GLU 41 Ca -0.12 0.02 0.01 0.00 -1.00 0.00 0.00 59.36 58.26 1k9m h GLU 41 Cb 0.97 0.05 -0.01 0.00 0.50 0.00 0.00 28.75 30.26 1k9m h GLU 41 CO 0.18 -0.16 -0.09 -0.09 -1.00 0.00 0.00 179.01 177.86 1k9m h ARG 42 N -0.25 -0.17 0.00 2.33 2.43 -0.78 -3.24 114.38 114.70 1k9m h ARG 42 Ca 0.15 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.33 1k9m h ARG 42 Cb 0.48 0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.07 1k9m h ARG 42 CO -0.43 -0.11 -0.08 0.09 -1.51 0.00 0.00 179.97 177.93 1k9m n ASN 43 N -5.21 0.13 -4.65 -3.80 4.13 0.23 -4.83 115.26 101.27 1k9m n ASN 43 Ca -0.07 0.39 -0.41 0.00 1.68 0.00 0.00 54.58 56.17 1k9m n ASN 43 Cb 0.13 -0.40 -0.04 0.00 -1.54 0.00 0.00 39.78 37.92 1k9m n ASN 43 CO 0.00 0.00 0.00 -0.44 0.28 0.00 0.00 177.26 177.10 1k9m s SER 44 N -3.11 6.85 0.00 6.41 0.01 -0.63 -4.94 113.70 118.29 1k9m s SER 44 Ca 0.13 1.05 0.00 0.00 1.31 0.00 0.00 55.95 58.45 1k9m s SER 44 Cb 0.18 -2.43 0.00 0.00 0.21 0.00 0.00 66.02 63.98 1k9m s SER 44 CO 0.56 -0.46 0.00 0.61 0.41 0.00 0.00 173.24 174.36 1k9m n GLY 45 N 3.68 5.11 3.73 3.44 0.00 -1.26 -4.98 105.19 114.91 1k9m n GLY 45 Ca 0.05 -0.69 -0.41 0.00 0.00 0.00 0.00 46.02 44.96 1k9m n GLY 45 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1k9m s ILE 46 N 2.18 3.97 0.00 -0.61 1.01 -1.26 -4.86 121.20 121.63 1k9m s ILE 46 Ca 0.00 1.66 0.00 0.00 0.00 0.00 0.00 60.65 62.31 1k9m s ILE 46 Cb 0.00 -4.06 0.00 0.00 0.01 0.00 0.00 42.46 38.41 1k9m s ILE 46 CO 0.00 0.26 0.00 0.61 0.00 0.00 0.00 174.94 175.81 1k9m n GLY 47 N 2.19 -1.22 3.67 6.18 0.00 -1.26 -4.89 105.19 109.86 1k9m n GLY 47 Ca 0.03 -1.25 -0.40 0.00 0.00 0.00 0.00 46.02 44.40 1k9m n GLY 47 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1k9m n ASN 48 N -0.38 2.03 -1.63 1.61 5.15 -1.26 -4.94 115.26 115.84 1k9m n ASN 48 Ca 0.00 1.03 0.09 0.00 -0.60 0.00 0.00 54.58 55.11 1k9m n ASN 48 Cb 0.00 -1.46 0.36 0.00 -0.53 0.00 0.00 39.78 38.15 1k9m n ASN 48 CO 0.00 0.00 0.00 0.47 1.40 0.00 0.00 177.26 179.13 1k9m n ASP 49 N -0.02 4.84 0.00 1.20 8.00 -1.26 -4.83 116.55 124.48 1k9m n ASP 49 Ca 0.09 -2.47 0.00 0.00 0.71 0.00 0.00 54.79 53.11 1k9m n ASP 49 Cb 0.41 -0.59 0.00 0.00 -0.02 0.00 0.00 41.12 40.92 1k9m n ASP 49 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1k9m n GLY 50 N 1.13 2.60 0.23 0.44 0.00 -1.26 -3.12 105.19 105.20 1k9m n GLY 50 Ca 0.26 -0.21 -0.11 0.00 0.00 0.00 0.00 46.02 45.97 1k9m n GLY 50 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1k9m h LYS 51 N 0.00 0.74 0.00 1.61 2.10 -1.99 -3.09 116.57 115.94 1k9m h LYS 51 Ca 0.00 -0.25 0.00 0.00 -2.00 0.00 0.00 60.65 58.40 1k9m h LYS 51 Cb 0.00 -0.06 0.00 0.00 -0.90 0.00 0.00 32.23 31.27 1k9m h LYS 51 CO 0.00 0.84 0.00 1.19 -2.00 0.00 0.00 179.45 179.48 1k9m n PHE 52 N -4.40 0.00 1.04 0.07 0.99 -1.18 -1.36 117.46 112.62 1k9m n PHE 52 Ca -0.01 0.00 0.12 0.00 -0.00 0.00 0.00 57.45 57.56 1k9m n PHE 52 Cb 0.31 -0.23 0.10 0.00 -1.00 0.00 0.00 39.48 38.66 1k9m n PHE 52 CO 0.00 0.00 0.00 0.43 -0.00 0.00 0.00 176.76 177.19 1k9m n SER 53 N -1.23 2.55 -4.90 4.37 7.64 -1.17 -4.91 113.62 115.97 1k9m n SER 53 Ca 0.04 -1.79 -0.28 0.00 1.01 0.00 0.00 58.87 57.85 1k9m n SER 53 Cb 0.06 0.15 0.01 0.00 -1.01 0.00 0.00 64.21 63.41 1k9m n SER 53 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 1k9m s LYS 54 N -2.16 3.45 0.08 1.43 1.02 -0.46 -5.00 119.74 118.10 1k9m s LYS 54 Ca 0.26 0.32 0.06 0.00 0.02 0.00 0.00 55.97 56.63 1k9m s LYS 54 Cb 0.19 -2.27 -0.03 0.00 -0.52 0.00 0.00 37.83 35.20 1k9m s LYS 54 CO 0.39 -0.39 -0.16 0.14 -0.92 0.00 0.00 175.35 174.41 1k9m s VAL 55 N -2.91 1.29 -0.13 3.17 -7.23 -1.26 -5.09 120.40 108.24 1k9m s VAL 55 Ca 0.51 -1.38 -0.11 0.00 -1.81 0.00 0.00 61.98 59.18 1k9m s VAL 55 Cb -0.11 -1.22 -0.05 0.00 0.56 0.00 0.00 36.38 35.57 1k9m s VAL 55 CO 0.47 -0.17 0.56 -2.65 -0.31 0.00 0.00 175.10 173.00 1k9m n PRO 56 N 1.22 0.00 0.00 4.82 -0.02 -1.26 -4.92 135.00 134.84 1k9m n PRO 56 Ca -0.21 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.27 1k9m n PRO 56 Cb 0.54 -0.39 0.00 0.00 -0.02 0.00 0.00 33.50 33.63 1k9m n PRO 56 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1k9m n GLY 57 N 1.96 -2.31 0.00 -1.23 0.00 -1.26 -5.01 105.19 97.34 1k9m n GLY 57 Ca 0.14 0.49 0.00 0.00 0.00 0.00 0.00 46.02 46.66 1k9m n GLY 57 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1k9m n GLY 58 N -0.75 -0.57 2.90 -0.02 0.00 -1.26 -5.16 105.19 100.33 1k9m n GLY 58 Ca 0.00 -0.73 -0.14 0.00 0.00 0.00 0.00 46.02 45.15 1k9m n GLY 58 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1k9m s ASP 59 N -4.00 0.27 0.24 1.61 1.01 -1.26 -5.15 116.67 109.38 1k9m s ASP 59 Ca 0.00 -0.04 -0.25 0.00 0.71 0.00 0.00 52.55 52.97 1k9m s ASP 59 Cb 0.00 -0.04 -0.09 0.00 1.01 0.00 0.00 42.92 43.80 1k9m s ASP 59 CO 0.00 0.02 0.84 -0.75 0.21 0.00 0.00 175.17 175.49 1k9m s LYS 60 N 0.03 4.56 0.47 8.23 2.47 -1.26 -4.96 119.74 129.28 1k9m s LYS 60 Ca -0.00 1.20 0.28 0.00 -1.56 0.00 0.00 55.97 55.90 1k9m s LYS 60 Cb -0.02 -3.06 1.35 0.00 -1.46 0.00 0.00 37.83 34.64 1k9m s LYS 60 CO -0.00 0.44 1.76 -1.00 0.16 0.00 0.00 175.35 176.71 1k9m h PRO 61 N 3.78 0.18 -3.68 4.03 0.13 -2.06 -3.40 132.00 130.97 1k9m h PRO 61 Ca -0.47 -0.01 -0.21 0.00 -0.87 0.00 0.00 66.00 64.44 1k9m h PRO 61 Cb 1.20 -0.04 -0.26 0.00 0.13 0.00 0.00 31.00 32.03 1k9m h PRO 61 CO 0.66 0.12 -0.67 0.99 -0.23 0.00 0.00 178.00 178.87 1k9m s THR 62 N -5.22 0.02 0.28 1.56 2.01 -1.26 -5.03 115.64 107.99 1k9m s THR 62 Ca -0.07 -0.17 0.02 0.00 0.31 0.00 0.00 61.69 61.78 1k9m s THR 62 Cb 0.25 -0.11 -0.03 0.00 0.01 0.00 0.00 72.50 72.61 1k9m s THR 62 CO 0.81 -0.09 0.45 -0.54 -0.69 0.00 0.00 174.62 174.55 1k9m s LYS 63 N -0.27 3.48 0.44 4.92 -0.14 -1.26 -4.93 119.74 121.97 1k9m s LYS 63 Ca -0.03 -0.49 -0.07 0.00 -1.36 0.00 0.00 55.97 54.02 1k9m s LYS 63 Cb -0.02 -2.78 -0.05 0.00 -1.68 0.00 0.00 37.83 33.30 1k9m s LYS 63 CO -0.00 0.30 0.76 0.15 -0.76 0.00 0.00 175.35 175.80 1k9m s LYS 64 N -3.99 3.63 0.13 1.68 1.02 -1.26 -2.48 119.74 118.46 1k9m s LYS 64 Ca 0.37 0.28 -0.31 0.00 0.02 0.00 0.00 55.97 56.33 1k9m s LYS 64 Cb -0.10 -2.41 -0.10 0.00 -0.52 0.00 0.00 37.83 34.71 1k9m s LYS 64 CO 0.32 -0.11 1.69 0.99 -0.92 0.00 0.00 175.35 177.32 1k9m s THR 65 N -2.55 2.65 -0.49 2.17 2.01 -0.75 -4.79 115.64 113.89 1k9m s THR 65 Ca 0.48 0.29 0.04 0.00 0.31 0.00 0.00 61.69 62.81 1k9m s THR 65 Cb -0.10 -3.19 0.13 0.00 0.01 0.00 0.00 72.50 69.35 1k9m s THR 65 CO 0.39 0.01 0.22 -0.62 -0.69 0.00 0.00 174.62 173.93 1k9m s ASP 66 N 2.01 4.37 0.42 3.53 2.15 -1.26 -3.87 116.67 124.02 1k9m s ASP 66 Ca 0.75 -2.87 0.04 0.00 0.43 0.00 0.00 52.55 50.91 1k9m s ASP 66 Cb -0.44 -1.63 -0.05 0.00 -0.30 0.00 0.00 42.92 40.50 1k9m s ASP 66 CO 0.33 -0.26 0.03 -0.76 -0.17 0.00 0.00 175.17 174.35 1k9m s LEU 67 N -0.08 2.47 -0.04 -1.34 1.43 -1.26 -2.12 118.68 117.73 1k9m s LEU 67 Ca 0.16 -1.48 0.01 0.00 -1.03 0.00 0.00 54.13 51.79 1k9m s LEU 67 Cb -0.25 -0.65 0.02 0.00 0.03 0.00 0.00 46.19 45.34 1k9m s LEU 67 CO -0.01 -0.65 -0.06 -0.54 0.23 0.00 0.00 176.35 175.32 1k9m s LYS 68 N -3.79 0.97 -0.36 1.70 1.02 0.02 -4.64 119.74 114.65 1k9m s LYS 68 Ca 0.26 -0.17 -0.05 0.00 0.02 0.00 0.00 55.97 56.03 1k9m s LYS 68 Cb 0.07 -0.91 0.07 0.00 -0.52 0.00 0.00 37.83 36.53 1k9m s LYS 68 CO 0.13 -0.04 0.14 0.71 -0.92 0.00 0.00 175.35 175.37 1k9m s TYR 69 N 0.77 3.36 -0.33 3.18 1.51 -0.89 -2.00 117.35 122.95 1k9m s TYR 69 Ca -0.11 -1.80 -0.13 0.00 -1.01 0.00 0.00 57.07 54.02 1k9m s TYR 69 Cb -0.14 -2.62 -0.02 0.00 -0.11 0.00 0.00 41.96 39.07 1k9m s TYR 69 CO 0.01 -0.83 0.26 1.03 -1.11 0.00 0.00 175.55 174.91 1k9m s ARG 70 N 1.31 3.62 0.25 -0.62 0.52 -0.25 -1.37 118.95 122.41 1k9m s ARG 70 Ca 0.01 -0.50 -0.30 0.00 -0.52 0.00 0.00 55.73 54.42 1k9m s ARG 70 Cb -0.21 -3.77 -0.09 0.00 0.52 0.00 0.00 34.95 31.39 1k9m s ARG 70 CO 0.00 -0.40 1.31 0.00 0.02 0.00 0.00 175.30 176.23 1k9m n GLY 72 N 1.85 -1.09 0.03 0.00 0.00 0.22 -1.66 105.19 104.55 1k9m n GLY 72 Ca 0.04 0.08 -0.04 0.00 0.00 0.00 0.00 46.02 46.10 1k9m n GLY 72 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1k9m n GLU 73 N -2.06 0.56 0.00 1.61 2.13 -1.26 -4.69 120.64 116.93 1k9m n GLU 73 Ca 0.01 0.03 0.11 0.00 0.66 0.00 0.00 57.16 57.97 1k9m n GLU 73 Cb 0.16 -1.11 0.02 0.00 0.27 0.00 0.00 31.44 30.77 1k9m n GLU 73 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1k9m n GLY 75 N 1.46 0.25 3.72 0.00 0.00 -0.66 -4.97 105.19 104.99 1k9m n GLY 75 Ca 0.04 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.66 1k9m n GLY 75 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1k9m s LYS 76 N -1.00 4.41 0.42 1.61 1.02 -1.26 -4.56 119.74 120.38 1k9m s LYS 76 Ca 0.00 0.78 0.01 0.00 0.02 0.00 0.00 55.97 56.78 1k9m s LYS 76 Cb 0.00 -3.45 -0.01 0.00 -0.52 0.00 0.00 37.83 33.85 1k9m s LYS 76 CO 0.00 0.08 0.63 0.00 -0.92 0.00 0.00 175.35 175.13 1k9m s ALA 77 N 0.79 3.78 0.03 5.17 0.00 -1.26 -2.12 121.76 128.15 1k9m s ALA 77 Ca 0.35 -1.05 -0.09 0.00 0.00 0.00 0.00 51.96 51.17 1k9m s ALA 77 Cb -0.17 -2.10 0.00 0.00 0.00 0.00 0.00 23.12 20.85 1k9m s ALA 77 CO 0.16 -0.26 0.17 -3.38 0.00 0.00 0.00 175.76 172.46 1k9m s HIS 78 N -2.47 0.07 0.11 0.00 -3.43 -0.47 -4.97 115.29 104.13 1k9m s HIS 78 Ca 0.46 -0.27 0.03 0.00 -0.80 0.00 0.00 55.06 54.47 1k9m s HIS 78 Cb -0.10 -0.05 -0.04 0.00 -1.43 0.00 0.00 32.58 30.97 1k9m s HIS 78 CO 0.37 -0.40 0.18 -0.51 -2.00 0.00 0.00 174.74 172.38 1k9m s LEU 79 N -1.96 4.09 0.18 5.38 1.43 -1.26 -2.10 118.68 124.44 1k9m s LEU 79 Ca -0.07 0.08 0.02 0.00 -1.03 0.00 0.00 54.13 53.13 1k9m s LEU 79 Cb -0.02 -2.70 -0.05 0.00 0.03 0.00 0.00 46.19 43.45 1k9m s LEU 79 CO -0.03 0.11 0.01 -0.13 0.23 0.00 0.00 176.35 176.54 1k9m s ARG 80 N -2.82 1.13 0.42 1.70 0.52 -1.26 -5.05 118.95 113.59 1k9m s ARG 80 Ca 0.33 -1.55 -0.26 0.00 -0.52 0.00 0.00 55.73 53.72 1k9m s ARG 80 Cb -0.12 -0.28 -0.09 0.00 0.52 0.00 0.00 34.95 34.99 1k9m s ARG 80 CO 0.26 -0.14 1.38 -1.21 0.02 0.00 0.00 175.30 175.61 1k9m s GLU 81 N -3.92 3.87 0.52 3.54 2.02 -1.26 -4.85 118.70 118.63 1k9m s GLU 81 Ca 0.25 2.33 0.02 0.00 0.02 0.00 0.00 54.97 57.59 1k9m s GLU 81 Cb 0.06 -2.75 0.03 0.00 0.10 0.00 0.00 34.13 31.57 1k9m s GLU 81 CO 0.05 -0.63 0.73 0.20 0.02 0.00 0.00 175.26 175.63 1k9m s GLY 82 N -0.55 1.84 -0.09 -1.39 0.00 -1.25 -4.97 107.32 100.91 1k9m s GLY 82 Ca 0.58 -1.38 -0.06 0.00 0.00 0.00 0.00 44.72 43.85 1k9m s GLY 82 CO 0.54 -1.12 0.22 0.66 0.00 0.00 0.00 173.10 173.40 1k9m s TRP 83 N -2.68 -0.26 -0.08 1.90 -2.14 -1.26 -4.72 118.94 109.70 1k9m s TRP 83 Ca 0.57 0.64 -0.38 0.00 2.66 0.00 0.00 56.10 59.59 1k9m s TRP 83 Cb -0.10 0.06 -0.16 0.00 -3.10 0.00 0.00 33.47 30.17 1k9m s TRP 83 CO 0.37 -0.16 1.58 0.54 -2.66 0.00 0.00 176.95 176.63 1k9m n ARG 84 N 3.52 1.34 -3.45 3.25 1.74 -1.26 -1.82 116.66 119.98 1k9m n ARG 84 Ca -0.18 0.49 -0.17 0.00 -0.77 0.00 0.00 57.85 57.22 1k9m n ARG 84 Cb 0.56 -2.18 -0.12 0.00 -1.02 0.00 0.00 32.46 29.70 1k9m n ARG 84 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1k9m s ALA 85 N 2.16 -0.42 0.37 7.54 0.00 -1.04 -4.91 121.76 125.46 1k9m s ALA 85 Ca 0.91 0.24 0.11 0.00 0.00 0.00 0.00 51.96 53.22 1k9m s ALA 85 Cb -0.95 -1.46 0.88 0.00 0.00 0.00 0.00 23.12 21.59 1k9m s ALA 85 CO 0.54 -1.31 1.86 0.78 0.00 0.00 0.00 175.76 177.63 1k9m h GLY 86 N 8.28 1.18 -5.04 0.00 0.00 -1.93 -3.41 103.07 102.15 1k9m h GLY 86 Ca -0.17 -0.27 -0.13 0.00 0.00 0.00 0.00 47.33 46.75 1k9m h GLY 86 CO 0.29 0.05 -0.31 -1.60 0.00 0.00 0.00 176.54 174.97 1k9m s ARG 87 N -5.63 0.48 -0.17 4.80 3.52 -1.26 -4.93 118.95 115.76 1k9m s ARG 87 Ca -0.10 0.25 -0.01 0.00 -0.13 0.00 0.00 55.73 55.74 1k9m s ARG 87 Cb 0.23 0.22 0.05 0.00 -1.56 0.00 0.00 34.95 33.89 1k9m s ARG 87 CO 0.79 -0.09 -0.01 -1.17 -0.81 0.00 0.00 175.30 174.01 1k9m s LEU 88 N -0.31 1.33 -0.10 -0.88 2.96 -1.26 0.28 118.68 120.70 1k9m s LEU 88 Ca -0.04 -0.66 0.04 0.00 -0.22 0.00 0.00 54.13 53.24 1k9m s LEU 88 Cb -0.03 -0.72 -0.00 0.00 0.50 0.00 0.00 46.19 45.93 1k9m s LEU 88 CO 0.02 -0.24 -0.23 -1.61 -1.32 0.00 0.00 176.35 172.96 1k9m s GLU 89 N 1.77 3.01 0.39 1.98 2.02 -0.27 -4.98 118.70 122.63 1k9m s GLU 89 Ca 0.00 -0.87 -0.15 0.00 0.02 0.00 0.00 54.97 53.97 1k9m s GLU 89 Cb -0.16 -2.30 -0.08 0.00 0.10 0.00 0.00 34.13 31.69 1k9m s GLU 89 CO -0.07 0.21 0.82 -0.06 0.02 0.00 0.00 175.26 176.17 1k9m s PHE 90 N 0.28 3.40 -0.48 1.61 0.40 -1.25 -0.76 117.98 121.18 1k9m s PHE 90 Ca -0.17 1.27 -0.11 0.00 -0.60 0.00 0.00 56.93 57.32 1k9m s PHE 90 Cb -0.17 -2.60 0.11 0.00 0.51 0.00 0.00 43.02 40.87 1k9m s PHE 90 CO 0.08 -0.07 0.37 -0.65 0.70 0.00 0.00 175.22 175.66 1k9m s GLN 91 N -3.43 2.66 0.00 0.44 -0.21 0.18 -4.82 119.66 114.47 1k9m s GLN 91 Ca 0.55 -1.68 0.00 0.00 0.02 0.00 0.00 55.36 54.26 1k9m s GLN 91 Cb -0.10 -4.01 0.00 0.00 1.00 0.00 0.00 33.01 29.90 1k9m s GLN 91 CO 0.23 -1.18 0.00 0.39 -2.12 0.00 0.00 175.29 172.61