#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k8a s GLN 2 N 0.00 3.34 -0.27 3.17 -1.52 -1.26 -0.73 119.66 122.39 1k8a s GLN 2 Ca 0.00 -0.59 -0.12 0.00 -1.95 0.00 0.00 55.36 52.71 1k8a s GLN 2 Cb 0.00 -2.94 0.10 0.00 -0.22 0.00 0.00 33.01 29.96 1k8a s GLN 2 CO 0.00 0.55 0.62 1.41 -0.25 0.00 0.00 175.29 177.62 1k8a s MET 3 N -2.93 0.58 0.31 2.91 -2.45 0.08 -4.89 119.30 112.92 1k8a s MET 3 Ca 0.34 1.29 -0.29 0.00 -1.25 0.00 0.00 55.69 55.77 1k8a s MET 3 Cb -0.12 0.50 -0.12 0.00 1.25 0.00 0.00 34.83 36.34 1k8a s MET 3 CO 0.27 -0.19 1.44 -0.35 1.05 0.00 0.00 175.02 177.24 1k8a n PRO 4 N 4.97 2.36 -0.24 4.11 -0.04 -1.26 -0.96 135.00 143.94 1k8a n PRO 4 Ca -0.15 0.83 -0.07 0.00 -0.04 0.00 0.00 63.50 64.07 1k8a n PRO 4 Cb 0.53 -2.52 0.06 0.00 -0.04 0.00 0.00 33.50 31.53 1k8a n PRO 4 CO 0.00 0.00 0.00 -0.09 -0.04 0.00 0.00 175.50 175.37 1k8a h ARG 5 N 3.62 1.11 -5.55 0.54 9.65 -1.83 -3.43 114.38 118.48 1k8a h ARG 5 Ca -0.47 -0.28 -0.46 0.00 -1.10 0.00 0.00 59.98 57.67 1k8a h ARG 5 Cb 1.26 -0.14 -0.23 0.00 -1.39 0.00 0.00 29.97 29.47 1k8a h ARG 5 CO 0.70 0.99 -0.80 1.03 2.80 0.00 0.00 179.97 184.70 1k8a s ARG 6 N -5.25 0.95 -0.15 0.20 0.52 -1.26 0.15 118.95 114.10 1k8a s ARG 6 Ca -0.12 -0.94 -0.31 0.00 -0.52 0.00 0.00 55.73 53.84 1k8a s ARG 6 Cb 0.15 -1.02 0.13 0.00 0.52 0.00 0.00 34.95 34.73 1k8a s ARG 6 CO 0.85 0.24 1.07 -0.59 0.02 0.00 0.00 175.30 176.89 1k8a s PHE 7 N -1.10 -0.27 0.13 -0.53 -0.12 -0.44 -4.98 117.98 110.67 1k8a s PHE 7 Ca 0.01 0.34 -0.30 0.00 -0.05 0.00 0.00 56.93 56.94 1k8a s PHE 7 Cb -0.09 0.49 -0.06 0.00 -0.63 0.00 0.00 43.02 42.72 1k8a s PHE 7 CO 0.02 -0.31 1.02 -0.80 -0.05 0.00 0.00 175.22 175.10 1k8a s ASN 8 N -1.62 7.40 0.01 1.98 0.01 -1.26 -0.56 114.94 120.90 1k8a s ASN 8 Ca 0.04 1.90 -0.29 0.00 -0.71 0.00 0.00 52.86 53.79 1k8a s ASN 8 Cb -0.01 -2.59 0.10 0.00 0.41 0.00 0.00 41.25 39.16 1k8a s ASN 8 CO -0.03 -0.14 1.03 0.28 -1.51 0.00 0.00 177.10 176.73 1k8a s THR 9 N -0.02 0.00 0.22 1.60 -1.32 -0.95 -4.94 115.64 110.23 1k8a s THR 9 Ca 0.48 -0.23 -0.31 0.00 -1.21 0.00 0.00 61.69 60.43 1k8a s THR 9 Cb -0.26 -1.44 -0.11 0.00 -1.51 0.00 0.00 72.50 69.19 1k8a s THR 9 CO 0.31 0.00 1.58 -0.47 -2.21 0.00 0.00 174.62 173.84 1k8a s TYR 10 N -2.94 2.95 -0.30 9.09 5.04 -1.26 -2.04 117.35 127.89 1k8a s TYR 10 Ca 0.09 0.68 -0.07 0.00 -2.44 0.00 0.00 57.07 55.33 1k8a s TYR 10 Cb -0.00 -3.99 0.00 0.00 0.35 0.00 0.00 41.96 38.32 1k8a s TYR 10 CO -0.04 -3.51 0.09 0.00 -1.34 0.00 0.00 175.55 170.75 1k8a h PRO 12 N 8.26 0.00 0.00 0.00 0.13 -1.95 0.65 132.00 139.09 1k8a h PRO 12 Ca -0.32 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.81 1k8a h PRO 12 Cb 1.13 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.26 1k8a h PRO 12 CO 0.61 0.00 -0.27 0.72 -0.23 0.00 0.00 178.00 178.82 1k8a n HIS 13 N -2.46 0.52 0.28 1.56 8.25 -1.26 -4.29 115.22 117.81 1k8a n HIS 13 Ca -0.02 0.22 0.13 0.00 -0.26 0.00 0.00 57.72 57.80 1k8a n HIS 13 Cb 0.06 -0.54 0.83 0.00 1.12 0.00 0.00 29.99 31.46 1k8a n HIS 13 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1k8a n ASN 15 N -3.94 -3.73 -3.58 0.00 2.85 0.22 -5.02 115.26 102.06 1k8a n ASN 15 Ca -0.03 -0.20 -0.07 0.00 -0.11 0.00 0.00 54.58 54.17 1k8a n ASN 15 Cb 0.11 -2.36 -0.04 0.00 1.24 0.00 0.00 39.78 38.74 1k8a n ASN 15 CO 0.00 0.00 0.00 -1.83 -2.11 0.00 0.00 177.26 173.32 1k8a s GLU 16 N -5.43 0.46 0.24 1.20 -1.05 -1.16 -4.95 118.70 108.01 1k8a s GLU 16 Ca 0.22 0.01 -0.31 0.00 -0.15 0.00 0.00 54.97 54.74 1k8a s GLU 16 Cb -0.10 0.22 -0.11 0.00 -0.44 0.00 0.00 34.13 33.70 1k8a s GLU 16 CO 0.27 -0.17 1.55 -1.01 0.95 0.00 0.00 175.26 176.85 1k8a s HIS 17 N -1.61 2.94 0.21 4.83 3.76 -1.26 -2.30 115.29 121.85 1k8a s HIS 17 Ca 0.03 0.78 -0.20 0.00 -0.15 0.00 0.00 55.06 55.52 1k8a s HIS 17 Cb -0.01 -3.96 0.04 0.00 1.11 0.00 0.00 32.58 29.77 1k8a s HIS 17 CO -0.03 -3.32 0.61 -0.65 -0.85 0.00 0.00 174.74 170.50 1k8a s GLN 18 N 0.14 1.46 -0.06 1.40 -0.21 -0.87 -4.93 119.66 116.60 1k8a s GLN 18 Ca 0.65 -0.76 -0.30 0.00 0.02 0.00 0.00 55.36 54.97 1k8a s GLN 18 Cb -0.45 0.57 -0.04 0.00 1.00 0.00 0.00 33.01 34.09 1k8a s GLN 18 CO 0.40 -0.64 1.43 -2.00 -2.12 0.00 0.00 175.29 172.36 1k8a s GLU 19 N -3.84 4.24 0.13 2.91 2.12 -1.26 -2.24 118.70 120.76 1k8a s GLU 19 Ca 0.07 1.94 0.05 0.00 0.36 0.00 0.00 54.97 57.39 1k8a s GLU 19 Cb -0.02 -3.74 -0.04 0.00 0.26 0.00 0.00 34.13 30.59 1k8a s GLU 19 CO -0.04 -0.68 0.06 -1.01 -0.54 0.00 0.00 175.26 173.05 1k8a s HIS 20 N 3.14 3.05 -0.09 5.30 3.76 0.27 0.12 115.29 130.85 1k8a s HIS 20 Ca 0.64 -0.03 0.02 0.00 -0.15 0.00 0.00 55.06 55.54 1k8a s HIS 20 Cb -0.29 -1.51 -0.02 0.00 1.11 0.00 0.00 32.58 31.87 1k8a s HIS 20 CO 0.24 0.51 -0.15 -2.00 -0.85 0.00 0.00 174.74 172.48 1k8a s GLU 21 N -2.70 2.95 -0.19 1.40 2.12 0.74 -1.32 118.70 121.69 1k8a s GLU 21 Ca 0.28 -0.72 -0.08 0.00 0.36 0.00 0.00 54.97 54.81 1k8a s GLU 21 Cb -0.11 -2.47 -0.04 0.00 0.26 0.00 0.00 34.13 31.77 1k8a s GLU 21 CO 0.21 0.38 0.09 0.08 -0.54 0.00 0.00 175.26 175.48 1k8a s VAL 22 N -0.11 5.00 0.02 3.70 1.01 0.12 -0.57 120.40 129.57 1k8a s VAL 22 Ca -0.02 0.04 0.01 0.00 0.00 0.00 0.00 61.98 62.02 1k8a s VAL 22 Cb -0.14 -3.27 -0.02 0.00 0.00 0.00 0.00 36.38 32.96 1k8a s VAL 22 CO 0.04 0.44 -0.05 -0.70 0.00 0.00 0.00 175.10 174.83 1k8a s GLU 23 N 0.45 0.41 0.16 2.72 2.12 -0.89 -4.88 118.70 118.78 1k8a s GLU 23 Ca 0.05 -0.49 -0.30 0.00 0.36 0.00 0.00 54.97 54.59 1k8a s GLU 23 Cb -0.12 -0.23 -0.07 0.00 0.26 0.00 0.00 34.13 33.97 1k8a s GLU 23 CO -0.00 0.05 1.06 0.15 -0.54 0.00 0.00 175.26 175.97 1k8a s LYS 24 N -0.98 4.63 -0.26 4.30 1.02 -1.26 -0.64 119.74 126.55 1k8a s LYS 24 Ca -0.07 1.64 -0.29 0.00 0.02 0.00 0.00 55.97 57.27 1k8a s LYS 24 Cb -0.07 -3.31 -0.03 0.00 -0.52 0.00 0.00 37.83 33.91 1k8a s LYS 24 CO -0.00 0.13 1.81 0.08 -0.92 0.00 0.00 175.35 176.45 1k8a s VAL 25 N -0.21 3.45 0.04 3.17 1.01 -0.85 -4.88 120.40 122.12 1k8a s VAL 25 Ca 0.48 0.48 -0.29 0.00 0.00 0.00 0.00 61.98 62.65 1k8a s VAL 25 Cb -0.28 -3.53 -0.04 0.00 0.00 0.00 0.00 36.38 32.53 1k8a s VAL 25 CO 0.33 -0.29 0.95 -0.13 0.00 0.00 0.00 175.10 175.96 1k8a s ARG 26 N 5.38 4.60 0.41 2.72 0.52 -1.26 -5.00 118.95 126.31 1k8a s ARG 26 Ca 0.81 1.39 -0.26 0.00 -0.52 0.00 0.00 55.73 57.14 1k8a s ARG 26 Cb -0.26 -3.43 -0.10 0.00 0.52 0.00 0.00 34.95 31.68 1k8a s ARG 26 CO 0.33 0.06 1.35 0.43 0.02 0.00 0.00 175.30 177.49 1k8a n SER 27 N 3.48 2.97 -4.85 0.23 7.64 -1.26 -4.99 113.62 116.84 1k8a n SER 27 Ca 0.04 1.15 -0.36 0.00 1.01 0.00 0.00 58.87 60.71 1k8a n SER 27 Cb 0.50 -1.54 -0.06 0.00 -1.01 0.00 0.00 64.21 62.11 1k8a n SER 27 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1k8a s GLY 28 N -0.41 2.44 0.25 0.23 0.00 -1.26 -5.06 107.32 103.50 1k8a s GLY 28 Ca 0.59 -0.23 -0.30 0.00 0.00 0.00 0.00 44.72 44.78 1k8a s GLY 28 CO 0.60 0.06 0.98 -1.60 0.00 0.00 0.00 173.10 173.13 1k8a s ARG 29 N -1.69 4.79 0.26 2.90 3.52 -1.26 -5.04 118.95 122.43 1k8a s ARG 29 Ca 0.32 1.56 -0.25 0.00 -0.13 0.00 0.00 55.73 57.23 1k8a s ARG 29 Cb -0.15 -3.23 -0.09 0.00 -1.56 0.00 0.00 34.95 29.92 1k8a s ARG 29 CO 0.17 0.43 0.86 -0.65 -0.81 0.00 0.00 175.30 175.31 1k8a s GLN 30 N -1.30 4.54 0.19 5.12 -0.21 -1.26 -4.99 119.66 121.75 1k8a s GLN 30 Ca 0.42 1.21 0.17 0.00 0.02 0.00 0.00 55.36 57.19 1k8a s GLN 30 Cb -0.27 -2.95 -0.01 0.00 1.00 0.00 0.00 33.01 30.78 1k8a s GLN 30 CO 0.34 0.38 1.15 1.79 -2.12 0.00 0.00 175.29 176.83 1k8a h THR 31 N 2.82 0.55 -0.87 -0.19 1.35 -2.03 -3.48 112.91 111.05 1k8a h THR 31 Ca -0.47 -1.89 -0.23 0.00 -0.55 0.00 0.00 66.41 63.27 1k8a h THR 31 Cb 1.20 2.12 -0.07 0.00 -1.73 0.00 0.00 68.15 69.66 1k8a h THR 31 CO 0.66 0.31 -0.24 0.61 -0.25 0.00 0.00 175.52 176.61 1k8a n GLY 32 N 1.28 0.87 0.04 5.82 0.00 -1.26 -4.89 105.19 107.05 1k8a n GLY 32 Ca -0.03 -0.47 0.00 0.00 0.00 0.00 0.00 46.02 45.53 1k8a n GLY 32 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1k8a n MET 33 N -2.50 0.79 -1.20 1.61 2.81 -1.26 -4.77 117.12 112.60 1k8a n MET 33 Ca -0.12 -0.98 -0.31 0.00 -1.81 0.00 0.00 57.70 54.48 1k8a n MET 33 Cb 0.44 -1.02 0.11 0.00 -0.71 0.00 0.00 33.22 32.05 1k8a n MET 33 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 1k8a s LYS 34 N -0.47 1.82 0.18 0.03 3.01 -1.26 -4.88 119.74 118.17 1k8a s LYS 34 Ca 0.01 1.08 -0.13 0.00 -1.01 0.00 0.00 55.97 55.93 1k8a s LYS 34 Cb 0.01 -1.85 0.17 0.00 -1.01 0.00 0.00 37.83 35.14 1k8a s LYS 34 CO 0.01 -1.93 1.76 2.35 0.51 0.00 0.00 175.35 178.06 1k8a h TRP 35 N -1.33 0.37 -0.69 3.18 7.01 -2.00 -1.75 115.95 120.74 1k8a h TRP 35 Ca -0.46 0.02 0.12 0.00 2.11 0.00 0.00 58.89 60.69 1k8a h TRP 35 Cb 1.25 -0.09 -0.04 0.00 -2.10 0.00 0.00 29.16 28.18 1k8a h TRP 35 CO 0.52 0.14 0.46 0.97 -2.79 0.00 0.00 178.44 177.74 1k8a h ILE 36 N 0.41 0.85 -0.28 2.65 6.09 -1.99 0.55 117.51 125.78 1k8a h ILE 36 Ca 0.24 -0.15 -0.03 0.00 -1.37 0.00 0.00 64.86 63.55 1k8a h ILE 36 Cb 0.23 0.38 -0.01 0.00 0.47 0.00 0.00 36.82 37.88 1k8a h ILE 36 CO -0.22 0.08 0.07 0.44 -3.07 0.00 0.00 178.15 175.45 1k8a h ASP 37 N 0.44 0.42 -0.30 2.19 3.32 -1.65 -2.03 116.42 118.81 1k8a h ASP 37 Ca 0.33 -0.22 -0.10 0.00 0.02 0.00 0.00 57.03 57.06 1k8a h ASP 37 Cb 0.68 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 40.12 1k8a h ASP 37 CO -0.10 0.54 -0.20 0.03 -1.72 0.00 0.00 179.24 177.79 1k8a h ARG 38 N 0.29 0.66 -0.99 3.56 3.08 -1.10 -2.64 114.38 117.23 1k8a h ARG 38 Ca 0.09 -0.31 0.03 0.00 0.07 0.00 0.00 59.98 59.86 1k8a h ARG 38 Cb 0.28 -0.01 -0.06 0.00 0.08 0.00 0.00 29.97 30.26 1k8a h ARG 38 CO -0.00 0.91 0.65 0.37 -1.07 0.00 0.00 179.97 180.83 1k8a h GLN 39 N 0.40 1.24 0.77 0.04 4.15 -0.90 0.13 115.11 120.95 1k8a h GLN 39 Ca 0.06 -0.07 -0.04 0.00 0.77 0.00 0.00 58.65 59.37 1k8a h GLN 39 Cb 0.74 -0.28 0.00 0.00 0.21 0.00 0.00 27.48 28.16 1k8a h GLN 39 CO 0.05 0.82 -0.42 -0.09 -1.93 0.00 0.00 178.83 177.27 1k8a h ARG 40 N 1.28 -1.06 -0.27 1.69 2.43 -1.29 0.35 114.38 117.51 1k8a h ARG 40 Ca 0.38 0.07 0.06 0.00 -0.81 0.00 0.00 59.98 59.69 1k8a h ARG 40 Cb -0.04 0.24 -0.07 0.00 -0.42 0.00 0.00 29.97 29.68 1k8a h ARG 40 CO -0.11 -0.71 -0.18 0.93 -1.51 0.00 0.00 179.97 178.39 1k8a h GLU 41 N -1.10 -0.15 0.11 0.20 5.08 -1.25 -1.41 114.58 116.06 1k8a h GLU 41 Ca -0.10 0.01 0.01 0.00 -1.00 0.00 0.00 59.36 58.28 1k8a h GLU 41 Cb 0.86 0.03 -0.02 0.00 0.50 0.00 0.00 28.75 30.12 1k8a h GLU 41 CO 0.14 -0.10 -0.17 -0.09 -1.00 0.00 0.00 179.01 177.79 1k8a h ARG 42 N -0.16 -0.33 0.00 2.33 2.43 -0.58 -3.24 114.38 114.83 1k8a h ARG 42 Ca 0.15 0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.34 1k8a h ARG 42 Cb 0.38 0.08 0.00 0.00 -0.42 0.00 0.00 29.97 30.01 1k8a h ARG 42 CO -0.37 -0.22 -0.03 0.09 -1.51 0.00 0.00 179.97 177.93 1k8a n ASN 43 N -5.30 0.38 -4.66 -3.80 4.13 0.12 -4.82 115.26 101.31 1k8a n ASN 43 Ca -0.07 0.50 -0.41 0.00 1.68 0.00 0.00 54.58 56.28 1k8a n ASN 43 Cb 0.22 -0.59 -0.04 0.00 -1.54 0.00 0.00 39.78 37.82 1k8a n ASN 43 CO 0.00 0.00 0.00 -0.44 0.28 0.00 0.00 177.26 177.10 1k8a s SER 44 N -3.68 6.87 0.00 6.41 0.01 -0.54 -4.94 113.70 117.84 1k8a s SER 44 Ca 0.12 1.07 0.00 0.00 1.31 0.00 0.00 55.95 58.45 1k8a s SER 44 Cb 0.16 -2.43 0.00 0.00 0.21 0.00 0.00 66.02 63.96 1k8a s SER 44 CO 0.57 -0.44 0.00 0.61 0.41 0.00 0.00 173.24 174.39 1k8a n GLY 45 N 3.63 5.37 3.73 3.44 0.00 -1.26 -4.98 105.19 115.13 1k8a n GLY 45 Ca 0.04 -0.81 -0.41 0.00 0.00 0.00 0.00 46.02 44.84 1k8a n GLY 45 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1k8a s ILE 46 N 1.57 3.64 0.00 -0.61 1.01 -1.26 -4.85 121.20 120.69 1k8a s ILE 46 Ca 0.00 1.33 0.00 0.00 0.00 0.00 0.00 60.65 61.98 1k8a s ILE 46 Cb 0.00 -3.85 0.00 0.00 0.01 0.00 0.00 42.46 38.62 1k8a s ILE 46 CO 0.00 0.19 0.00 0.61 0.00 0.00 0.00 174.94 175.74 1k8a n GLY 47 N 2.42 -1.26 3.70 6.18 0.00 -1.26 -4.89 105.19 110.08 1k8a n GLY 47 Ca 0.05 -1.26 -0.41 0.00 0.00 0.00 0.00 46.02 44.40 1k8a n GLY 47 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1k8a n ASN 48 N -0.30 2.63 -1.98 1.61 5.15 -1.26 -4.93 115.26 116.18 1k8a n ASN 48 Ca 0.00 1.13 -0.02 0.00 -0.60 0.00 0.00 54.58 55.08 1k8a n ASN 48 Cb 0.00 -1.50 0.33 0.00 -0.53 0.00 0.00 39.78 38.08 1k8a n ASN 48 CO 0.00 0.00 0.00 0.47 1.40 0.00 0.00 177.26 179.13 1k8a n ASP 49 N 0.29 5.08 0.00 1.20 8.00 -1.26 -4.83 116.55 125.03 1k8a n ASP 49 Ca 0.06 -3.12 0.00 0.00 0.71 0.00 0.00 54.79 52.44 1k8a n ASP 49 Cb 0.39 -0.73 0.00 0.00 -0.02 0.00 0.00 41.12 40.76 1k8a n ASP 49 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1k8a n GLY 50 N 0.08 3.69 0.21 0.44 0.00 -1.26 -2.41 105.19 105.94 1k8a n GLY 50 Ca 0.37 0.10 -0.08 0.00 0.00 0.00 0.00 46.02 46.41 1k8a n GLY 50 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1k8a h LYS 51 N 0.00 0.66 0.00 1.61 2.10 -1.99 -2.84 116.57 116.11 1k8a h LYS 51 Ca 0.00 -0.08 0.00 0.00 -2.00 0.00 0.00 60.65 58.57 1k8a h LYS 51 Cb 0.00 -0.13 0.00 0.00 -0.90 0.00 0.00 32.23 31.20 1k8a h LYS 51 CO 0.00 0.52 0.00 1.19 -2.00 0.00 0.00 179.45 179.16 1k8a n PHE 52 N -4.67 0.00 1.10 0.07 0.99 -1.01 -0.60 117.46 113.34 1k8a n PHE 52 Ca 0.02 0.00 0.12 0.00 -0.00 0.00 0.00 57.45 57.59 1k8a n PHE 52 Cb 0.08 -0.37 0.17 0.00 -1.00 0.00 0.00 39.48 38.36 1k8a n PHE 52 CO 0.00 0.00 0.00 0.43 -0.00 0.00 0.00 176.76 177.19 1k8a n SER 53 N -1.37 2.46 -4.90 4.37 7.64 -1.07 -4.92 113.62 115.84 1k8a n SER 53 Ca 0.01 -1.77 -0.28 0.00 1.01 0.00 0.00 58.87 57.84 1k8a n SER 53 Cb 0.02 0.10 0.02 0.00 -1.01 0.00 0.00 64.21 63.33 1k8a n SER 53 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 1k8a s LYS 54 N -2.11 3.21 0.06 1.43 1.02 0.23 -5.01 119.74 118.57 1k8a s LYS 54 Ca 0.28 0.27 0.05 0.00 0.02 0.00 0.00 55.97 56.59 1k8a s LYS 54 Cb 0.20 -2.22 -0.03 0.00 -0.52 0.00 0.00 37.83 35.26 1k8a s LYS 54 CO 0.37 -0.59 -0.14 0.14 -0.92 0.00 0.00 175.35 174.21 1k8a s VAL 55 N -3.02 1.11 -0.16 3.17 -7.23 -1.26 -5.10 120.40 107.91 1k8a s VAL 55 Ca 0.53 -1.22 -0.11 0.00 -1.81 0.00 0.00 61.98 59.36 1k8a s VAL 55 Cb -0.11 -1.05 -0.05 0.00 0.56 0.00 0.00 36.38 35.73 1k8a s VAL 55 CO 0.48 -0.17 0.60 -2.65 -0.31 0.00 0.00 175.10 173.05 1k8a n PRO 56 N 1.44 0.00 0.00 4.82 -0.02 -1.26 -4.92 135.00 135.06 1k8a n PRO 56 Ca -0.20 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.28 1k8a n PRO 56 Cb 0.54 -0.40 0.00 0.00 -0.02 0.00 0.00 33.50 33.62 1k8a n PRO 56 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1k8a n GLY 57 N 1.98 -1.75 0.00 -1.23 0.00 -1.26 -5.00 105.19 97.93 1k8a n GLY 57 Ca 0.15 0.37 0.00 0.00 0.00 0.00 0.00 46.02 46.55 1k8a n GLY 57 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1k8a n GLY 58 N -0.60 -0.57 3.01 -0.02 0.00 -1.26 -5.16 105.19 100.59 1k8a n GLY 58 Ca 0.00 -0.74 -0.17 0.00 0.00 0.00 0.00 46.02 45.11 1k8a n GLY 58 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1k8a s ASP 59 N -4.00 0.90 0.14 1.61 1.01 -1.26 -5.15 116.67 109.92 1k8a s ASP 59 Ca 0.00 -0.20 -0.23 0.00 0.71 0.00 0.00 52.55 52.83 1k8a s ASP 59 Cb 0.00 -0.08 -0.08 0.00 1.01 0.00 0.00 42.92 43.78 1k8a s ASP 59 CO 0.00 0.05 0.71 -0.75 0.21 0.00 0.00 175.17 175.38 1k8a s LYS 60 N -0.40 4.41 0.55 8.23 2.47 -1.26 -4.96 119.74 128.79 1k8a s LYS 60 Ca 0.01 0.99 0.37 0.00 -1.56 0.00 0.00 55.97 55.78 1k8a s LYS 60 Cb -0.04 -3.21 1.54 0.00 -1.46 0.00 0.00 37.83 34.66 1k8a s LYS 60 CO -0.00 0.57 1.76 -1.00 0.16 0.00 0.00 175.35 176.84 1k8a h PRO 61 N 4.27 0.00 -3.36 4.03 0.13 -2.06 -3.40 132.00 131.61 1k8a h PRO 61 Ca -0.48 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.47 1k8a h PRO 61 Cb 1.21 0.00 -0.25 0.00 0.13 0.00 0.00 31.00 32.09 1k8a h PRO 61 CO 0.65 0.00 -0.51 0.99 -0.23 0.00 0.00 178.00 178.90 1k8a s THR 62 N -4.88 0.02 0.18 1.56 2.01 -1.26 -5.02 115.64 108.24 1k8a s THR 62 Ca -0.05 -0.16 0.03 0.00 0.31 0.00 0.00 61.69 61.82 1k8a s THR 62 Cb 0.22 -0.29 -0.03 0.00 0.01 0.00 0.00 72.50 72.41 1k8a s THR 62 CO 0.78 -0.09 0.31 -0.54 -0.69 0.00 0.00 174.62 174.39 1k8a s LYS 63 N -0.25 3.44 0.52 4.92 -0.14 -1.26 -4.96 119.74 122.02 1k8a s LYS 63 Ca -0.03 -0.62 -0.10 0.00 -1.36 0.00 0.00 55.97 53.86 1k8a s LYS 63 Cb -0.03 -2.94 -0.05 0.00 -1.68 0.00 0.00 37.83 33.14 1k8a s LYS 63 CO 0.01 0.49 0.90 0.15 -0.76 0.00 0.00 175.35 176.13 1k8a s LYS 64 N -3.43 3.65 0.14 1.68 1.02 -1.26 -2.48 119.74 119.06 1k8a s LYS 64 Ca 0.35 0.54 -0.31 0.00 0.02 0.00 0.00 55.97 56.56 1k8a s LYS 64 Cb -0.11 -2.24 -0.10 0.00 -0.52 0.00 0.00 37.83 34.86 1k8a s LYS 64 CO 0.29 -0.32 1.65 0.99 -0.92 0.00 0.00 175.35 177.04 1k8a s THR 65 N -2.82 2.59 -0.55 2.17 2.01 -0.44 -4.79 115.64 113.81 1k8a s THR 65 Ca 0.52 0.32 0.04 0.00 0.31 0.00 0.00 61.69 62.88 1k8a s THR 65 Cb -0.10 -3.21 0.14 0.00 0.01 0.00 0.00 72.50 69.34 1k8a s THR 65 CO 0.44 0.02 0.30 -0.62 -0.69 0.00 0.00 174.62 174.07 1k8a s ASP 66 N 1.66 4.44 0.29 3.53 2.15 -1.26 -3.91 116.67 123.57 1k8a s ASP 66 Ca 0.73 -3.10 0.08 0.00 0.43 0.00 0.00 52.55 50.69 1k8a s ASP 66 Cb -0.44 -1.66 -0.06 0.00 -0.30 0.00 0.00 42.92 40.46 1k8a s ASP 66 CO 0.32 -0.22 -0.08 -0.76 -0.17 0.00 0.00 175.17 174.26 1k8a s LEU 67 N -0.41 2.56 -0.06 -1.34 1.43 -1.26 -2.01 118.68 117.59 1k8a s LEU 67 Ca 0.18 -1.18 0.04 0.00 -1.03 0.00 0.00 54.13 52.14 1k8a s LEU 67 Cb -0.23 -0.76 0.00 0.00 0.03 0.00 0.00 46.19 45.22 1k8a s LEU 67 CO -0.02 -0.28 -0.18 -0.54 0.23 0.00 0.00 176.35 175.56 1k8a s LYS 68 N -3.68 2.10 -0.35 1.70 1.02 0.18 -4.55 119.74 116.16 1k8a s LYS 68 Ca 0.30 -0.65 -0.05 0.00 0.02 0.00 0.00 55.97 55.59 1k8a s LYS 68 Cb 0.03 -1.73 0.06 0.00 -0.52 0.00 0.00 37.83 35.66 1k8a s LYS 68 CO 0.13 0.19 0.12 0.71 -0.92 0.00 0.00 175.35 175.59 1k8a s TYR 69 N 0.22 3.32 -0.26 3.18 1.51 -0.82 -2.10 117.35 122.40 1k8a s TYR 69 Ca -0.09 -1.69 -0.11 0.00 -1.01 0.00 0.00 57.07 54.17 1k8a s TYR 69 Cb -0.14 -2.50 -0.05 0.00 -0.11 0.00 0.00 41.96 39.16 1k8a s TYR 69 CO 0.04 -0.80 0.17 1.03 -1.11 0.00 0.00 175.55 174.88 1k8a s ARG 70 N 1.33 4.00 0.15 -0.62 0.52 0.26 -1.22 118.95 123.37 1k8a s ARG 70 Ca -0.00 -0.30 -0.31 0.00 -0.52 0.00 0.00 55.73 54.60 1k8a s ARG 70 Cb -0.21 -3.59 -0.08 0.00 0.52 0.00 0.00 34.95 31.59 1k8a s ARG 70 CO 0.01 -0.07 1.37 0.00 0.02 0.00 0.00 175.30 176.63 1k8a n GLY 72 N 3.03 -0.99 0.00 0.00 0.00 0.33 -1.97 105.19 105.59 1k8a n GLY 72 Ca 0.09 0.10 -0.01 0.00 0.00 0.00 0.00 46.02 46.21 1k8a n GLY 72 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1k8a n GLU 73 N -2.06 1.41 0.01 1.61 2.13 -1.26 -4.73 120.64 117.76 1k8a n GLU 73 Ca 0.01 0.00 0.11 0.00 0.66 0.00 0.00 57.16 57.94 1k8a n GLU 73 Cb 0.12 -1.02 0.01 0.00 0.27 0.00 0.00 31.44 30.82 1k8a n GLU 73 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1k8a n GLY 75 N 1.42 0.41 3.70 0.00 0.00 -0.83 -4.98 105.19 104.91 1k8a n GLY 75 Ca 0.03 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.65 1k8a n GLY 75 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1k8a s LYS 76 N -0.67 4.39 0.32 1.61 1.02 -1.26 -4.62 119.74 120.53 1k8a s LYS 76 Ca 0.00 0.91 0.01 0.00 0.02 0.00 0.00 55.97 56.91 1k8a s LYS 76 Cb 0.00 -3.49 -0.03 0.00 -0.52 0.00 0.00 37.83 33.79 1k8a s LYS 76 CO 0.00 -0.05 0.50 0.00 -0.92 0.00 0.00 175.35 174.88 1k8a s ALA 77 N 1.18 3.75 0.02 5.17 0.00 -1.26 -1.94 121.76 128.69 1k8a s ALA 77 Ca 0.38 -0.97 -0.05 0.00 0.00 0.00 0.00 51.96 51.32 1k8a s ALA 77 Cb -0.17 -2.02 -0.01 0.00 0.00 0.00 0.00 23.12 20.91 1k8a s ALA 77 CO 0.17 0.06 0.07 -3.38 0.00 0.00 0.00 175.76 172.68 1k8a s HIS 78 N -2.22 0.17 0.12 0.00 -3.43 -0.36 -4.96 115.29 104.61 1k8a s HIS 78 Ca 0.39 -0.41 0.02 0.00 -0.80 0.00 0.00 55.06 54.26 1k8a s HIS 78 Cb -0.10 -0.13 -0.04 0.00 -1.43 0.00 0.00 32.58 30.89 1k8a s HIS 78 CO 0.34 -0.30 0.23 -0.51 -2.00 0.00 0.00 174.74 172.50 1k8a s LEU 79 N -1.75 4.24 0.18 5.38 1.43 -1.26 -1.95 118.68 124.95 1k8a s LEU 79 Ca -0.10 0.15 0.01 0.00 -1.03 0.00 0.00 54.13 53.16 1k8a s LEU 79 Cb -0.05 -2.83 -0.05 0.00 0.03 0.00 0.00 46.19 43.29 1k8a s LEU 79 CO -0.02 0.10 0.04 -0.13 0.23 0.00 0.00 176.35 176.58 1k8a s ARG 80 N -2.92 1.13 0.37 1.70 0.52 -1.26 -5.04 118.95 113.44 1k8a s ARG 80 Ca 0.34 -1.56 -0.28 0.00 -0.52 0.00 0.00 55.73 53.71 1k8a s ARG 80 Cb -0.12 -0.10 -0.10 0.00 0.52 0.00 0.00 34.95 35.15 1k8a s ARG 80 CO 0.27 -0.21 1.41 -1.21 0.02 0.00 0.00 175.30 175.58 1k8a s GLU 81 N -3.99 4.15 0.42 3.54 2.02 -1.26 -4.85 118.70 118.73 1k8a s GLU 81 Ca 0.28 2.42 0.01 0.00 0.02 0.00 0.00 54.97 57.70 1k8a s GLU 81 Cb 0.07 -2.97 -0.01 0.00 0.10 0.00 0.00 34.13 31.32 1k8a s GLU 81 CO 0.06 -0.44 0.63 0.20 0.02 0.00 0.00 175.26 175.73 1k8a s GLY 82 N -0.31 1.53 -0.01 -1.39 0.00 -1.25 -4.96 107.32 100.92 1k8a s GLY 82 Ca 0.52 -1.08 -0.01 0.00 0.00 0.00 0.00 44.72 44.15 1k8a s GLY 82 CO 0.59 -0.94 0.02 0.66 0.00 0.00 0.00 173.10 173.43 1k8a s TRP 83 N -2.47 -0.02 -0.21 1.90 -2.14 -1.26 -4.68 118.94 110.06 1k8a s TRP 83 Ca 0.47 0.07 -0.39 0.00 2.66 0.00 0.00 56.10 58.90 1k8a s TRP 83 Cb -0.10 -0.01 -0.15 0.00 -3.10 0.00 0.00 33.47 30.11 1k8a s TRP 83 CO 0.37 -0.02 1.73 0.54 -2.66 0.00 0.00 176.95 176.91 1k8a n ARG 84 N 3.16 1.34 -3.45 3.25 1.74 -1.26 -1.33 116.66 120.11 1k8a n ARG 84 Ca -0.13 0.49 -0.22 0.00 -0.77 0.00 0.00 57.85 57.22 1k8a n ARG 84 Cb 0.59 -2.20 -0.11 0.00 -1.02 0.00 0.00 32.46 29.72 1k8a n ARG 84 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1k8a s ALA 85 N 3.29 -0.00 0.34 7.54 0.00 -1.04 -4.91 121.76 126.99 1k8a s ALA 85 Ca 0.96 -0.73 0.14 0.00 0.00 0.00 0.00 51.96 52.32 1k8a s ALA 85 Cb -0.99 -1.67 1.09 0.00 0.00 0.00 0.00 23.12 21.55 1k8a s ALA 85 CO 0.61 -1.75 1.62 0.78 0.00 0.00 0.00 175.76 177.02 1k8a h GLY 86 N 8.14 1.95 -5.08 0.00 0.00 -1.93 -3.41 103.07 102.74 1k8a h GLY 86 Ca -0.13 -0.13 -0.16 0.00 0.00 0.00 0.00 47.33 46.91 1k8a h GLY 86 CO 0.36 -0.59 -0.48 -1.60 0.00 0.00 0.00 176.54 174.22 1k8a s ARG 87 N -5.69 0.36 -0.19 4.80 3.52 -1.26 -4.92 118.95 115.57 1k8a s ARG 87 Ca -0.10 -0.04 -0.03 0.00 -0.13 0.00 0.00 55.73 55.44 1k8a s ARG 87 Cb 0.31 0.16 0.06 0.00 -1.56 0.00 0.00 34.95 33.92 1k8a s ARG 87 CO 0.78 -0.07 0.03 -1.17 -0.81 0.00 0.00 175.30 174.06 1k8a s LEU 88 N -0.60 1.25 -0.12 -0.88 2.96 -1.26 0.14 118.68 120.16 1k8a s LEU 88 Ca -0.07 -0.82 0.01 0.00 -0.22 0.00 0.00 54.13 53.03 1k8a s LEU 88 Cb -0.04 -0.62 -0.01 0.00 0.50 0.00 0.00 46.19 46.02 1k8a s LEU 88 CO 0.01 -0.30 -0.17 -1.61 -1.32 0.00 0.00 176.35 172.96 1k8a s GLU 89 N 1.83 3.25 0.29 1.98 2.02 0.10 -4.99 118.70 123.18 1k8a s GLU 89 Ca -0.01 -0.76 -0.19 0.00 0.02 0.00 0.00 54.97 54.03 1k8a s GLU 89 Cb -0.17 -2.52 -0.09 0.00 0.10 0.00 0.00 34.13 31.45 1k8a s GLU 89 CO -0.08 0.17 0.77 -0.06 0.02 0.00 0.00 175.26 176.09 1k8a s PHE 90 N 0.42 3.52 -0.58 1.61 0.40 -1.25 -0.74 117.98 121.36 1k8a s PHE 90 Ca -0.13 1.39 -0.15 0.00 -0.60 0.00 0.00 56.93 57.44 1k8a s PHE 90 Cb -0.16 -2.64 0.14 0.00 0.51 0.00 0.00 43.02 40.87 1k8a s PHE 90 CO 0.06 0.19 0.53 -0.65 0.70 0.00 0.00 175.22 176.05 1k8a s GLN 91 N -2.47 3.03 0.00 0.44 -0.21 -0.14 -4.85 119.66 115.46 1k8a s GLN 91 Ca 0.50 -1.86 0.00 0.00 0.02 0.00 0.00 55.36 54.02 1k8a s GLN 91 Cb -0.14 -4.27 0.00 0.00 1.00 0.00 0.00 33.01 29.60 1k8a s GLN 91 CO 0.19 -1.31 0.00 0.39 -2.12 0.00 0.00 175.29 172.45