#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2ak4 s GLN 2 N 0.00 3.05 -0.10 0.38 -0.21 -1.26 -4.78 119.66 116.73 2ak4 s GLN 2 Ca 0.00 -0.83 -0.00 0.00 0.02 0.00 0.00 55.36 54.54 2ak4 s GLN 2 Cb 0.00 -2.48 -0.03 0.00 1.00 0.00 0.00 33.01 31.50 2ak4 s GLN 2 CO 0.00 -0.03 -0.07 1.03 -2.12 0.00 0.00 175.29 174.10 2ak4 s ARG 3 N 0.86 3.10 0.18 2.91 0.52 -0.24 -4.94 118.95 121.34 2ak4 s ARG 3 Ca -0.06 -0.57 -0.25 0.00 -0.52 0.00 0.00 55.73 54.33 2ak4 s ARG 3 Cb -0.15 -2.68 -0.08 0.00 0.52 0.00 0.00 34.95 32.56 2ak4 s ARG 3 CO -0.03 0.47 0.79 -0.08 0.02 0.00 0.00 175.30 176.47 2ak4 s THR 4 N -0.28 4.36 0.29 0.02 -1.32 -1.26 -1.74 115.64 115.71 2ak4 s THR 4 Ca 0.04 1.70 -0.29 0.00 -1.21 0.00 0.00 61.69 61.92 2ak4 s THR 4 Cb -0.13 -4.12 -0.10 0.00 -1.51 0.00 0.00 72.50 66.64 2ak4 s THR 4 CO 0.03 0.49 1.26 -2.16 -2.21 0.00 0.00 174.62 172.03 2ak4 s PRO 5 N -1.24 4.42 0.21 7.08 0.04 -1.26 -4.37 135.00 139.89 2ak4 s PRO 5 Ca 0.37 2.10 -0.23 0.00 0.04 0.00 0.00 61.00 63.27 2ak4 s PRO 5 Cb -0.23 -3.12 -0.08 0.00 0.04 0.00 0.00 34.50 31.11 2ak4 s PRO 5 CO 0.26 -0.12 0.78 0.15 0.04 0.00 0.00 177.00 178.12 2ak4 s LYS 6 N -1.38 4.45 -0.07 4.56 3.01 0.92 -4.91 119.74 126.31 2ak4 s LYS 6 Ca 0.50 1.07 0.04 0.00 -1.01 0.00 0.00 55.97 56.57 2ak4 s LYS 6 Cb -0.37 -3.05 0.00 0.00 -1.01 0.00 0.00 37.83 33.40 2ak4 s LYS 6 CO 0.47 0.46 -0.19 0.42 0.51 0.00 0.00 175.35 177.03 2ak4 s ILE 7 N -1.36 1.62 -0.07 2.17 -1.09 -1.26 -2.04 121.20 119.18 2ak4 s ILE 7 Ca 0.41 -0.78 0.03 0.00 -2.23 0.00 0.00 60.65 58.07 2ak4 s ILE 7 Cb -0.20 -1.42 0.01 0.00 -1.58 0.00 0.00 42.46 39.27 2ak4 s ILE 7 CO 0.24 0.46 -0.15 -1.10 -1.23 0.00 0.00 174.94 173.16 2ak4 s GLN 8 N 0.37 1.95 -0.17 2.79 -0.21 -0.35 -4.99 119.66 119.04 2ak4 s GLN 8 Ca -0.14 -0.51 -0.00 0.00 0.02 0.00 0.00 55.36 54.73 2ak4 s GLN 8 Cb -0.16 -1.57 0.00 0.00 1.00 0.00 0.00 33.01 32.28 2ak4 s GLN 8 CO 0.06 0.07 -0.15 0.08 -2.12 0.00 0.00 175.29 173.23 2ak4 s VAL 9 N 0.55 2.59 0.26 1.09 1.01 -1.26 -0.61 120.40 124.03 2ak4 s VAL 9 Ca -0.14 -0.78 -0.21 0.00 0.00 0.00 0.00 61.98 60.84 2ak4 s VAL 9 Cb -0.16 -2.11 0.04 0.00 0.00 0.00 0.00 36.38 34.15 2ak4 s VAL 9 CO 0.05 0.51 0.82 -0.72 0.00 0.00 0.00 175.10 175.75 2ak4 s TYR 10 N 1.04 -0.11 0.18 5.22 1.13 -0.83 -4.54 117.35 119.44 2ak4 s TYR 10 Ca -0.01 -0.34 0.06 0.00 -1.41 0.00 0.00 57.07 55.38 2ak4 s TYR 10 Cb -0.15 0.71 -0.04 0.00 -1.10 0.00 0.00 41.96 41.39 2ak4 s TYR 10 CO -0.04 -1.16 0.08 -1.54 -2.51 0.00 0.00 175.55 170.39 2ak4 s SER 11 N -2.98 5.20 0.21 -0.18 1.04 -1.26 0.28 113.70 116.01 2ak4 s SER 11 Ca 0.13 -0.26 -0.09 0.00 0.48 0.00 0.00 55.95 56.21 2ak4 s SER 11 Cb -0.04 -1.25 0.16 0.00 0.10 0.00 0.00 66.02 64.99 2ak4 s SER 11 CO 0.06 0.07 1.85 -0.09 0.98 0.00 0.00 173.24 176.11 2ak4 h ARG 12 N 2.46 1.08 -6.11 4.02 2.43 -1.58 -3.44 114.38 113.23 2ak4 h ARG 12 Ca -0.47 -0.10 -0.57 0.00 -0.81 0.00 0.00 59.98 58.02 2ak4 h ARG 12 Cb 1.20 -0.22 -0.15 0.00 -0.42 0.00 0.00 29.97 30.38 2ak4 h ARG 12 CO 0.61 0.77 -0.77 -1.01 -1.51 0.00 0.00 179.97 178.06 2ak4 s HIS 13 N -5.95 2.11 0.04 2.20 3.76 -1.26 -5.04 115.29 111.15 2ak4 s HIS 13 Ca -0.13 -0.40 -0.36 0.00 -0.15 0.00 0.00 55.06 54.02 2ak4 s HIS 13 Cb 0.15 -0.96 -0.15 0.00 1.11 0.00 0.00 32.58 32.73 2ak4 s HIS 13 CO 0.80 0.56 1.58 -2.30 -0.85 0.00 0.00 174.74 174.53 2ak4 n PRO 14 N -0.31 1.72 -1.73 8.40 -0.02 -1.26 -4.85 135.00 136.96 2ak4 n PRO 14 Ca -0.08 0.62 -0.42 0.00 -2.02 0.00 0.00 63.50 61.60 2ak4 n PRO 14 Cb 0.59 -2.36 -0.01 0.00 -0.02 0.00 0.00 33.50 31.70 2ak4 n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2ak4 n ALA 15 N 3.94 2.03 -3.60 3.55 0.00 -1.26 -5.00 120.51 120.16 2ak4 n ALA 15 Ca 0.20 0.38 -0.22 0.00 0.00 0.00 0.00 53.44 53.79 2ak4 n ALA 15 Cb 0.24 -2.39 -0.16 0.00 0.00 0.00 0.00 19.45 17.14 2ak4 n ALA 15 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 2ak4 s GLU 16 N -0.89 0.06 -0.07 0.00 1.03 -1.26 -5.11 118.70 112.46 2ak4 s GLU 16 Ca 0.62 0.15 -0.33 0.00 0.03 0.00 0.00 54.97 55.44 2ak4 s GLU 16 Cb -0.54 -1.26 -0.11 0.00 -0.80 0.00 0.00 34.13 31.42 2ak4 s GLU 16 CO 0.53 -0.56 1.90 0.09 -1.33 0.00 0.00 175.26 175.88 2ak4 n ASN 17 N 5.30 3.57 0.00 0.83 3.02 -1.26 -1.40 115.26 125.32 2ak4 n ASN 17 Ca -0.06 0.96 0.00 0.00 -0.03 0.00 0.00 54.58 55.46 2ak4 n ASN 17 Cb 0.49 -1.40 0.00 0.00 -0.61 0.00 0.00 39.78 38.27 2ak4 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2ak4 n GLY 18 N 4.42 0.09 3.75 7.41 0.00 -0.16 -4.99 105.19 115.72 2ak4 n GLY 18 Ca 0.22 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.89 2ak4 n GLY 18 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2ak4 s LYS 19 N -0.95 3.11 0.20 1.61 0.00 -0.49 -4.98 119.74 118.25 2ak4 s LYS 19 Ca 0.00 -0.35 -0.30 0.00 0.00 0.00 0.00 55.97 55.32 2ak4 s LYS 19 Cb 0.00 -2.91 -0.09 0.00 0.00 0.00 0.00 37.83 34.83 2ak4 s LYS 19 CO 0.00 0.71 1.32 0.45 0.00 0.00 0.00 175.35 177.84 2ak4 s SER 20 N -1.06 6.87 0.10 0.03 0.15 -1.26 -4.08 113.70 114.44 2ak4 s SER 20 Ca 0.15 2.43 -0.00 0.00 0.70 0.00 0.00 55.95 59.23 2ak4 s SER 20 Cb -0.12 -2.61 0.00 0.00 -1.71 0.00 0.00 66.02 61.58 2ak4 s SER 20 CO 0.05 -0.55 0.13 -3.20 1.20 0.00 0.00 173.24 170.87 2ak4 n ASN 21 N 2.62 -0.35 -4.07 5.45 2.85 0.52 -4.99 115.26 117.28 2ak4 n ASN 21 Ca 0.06 -1.56 -0.24 0.00 -0.11 0.00 0.00 54.58 52.73 2ak4 n ASN 21 Cb 0.42 0.68 -0.16 0.00 1.24 0.00 0.00 39.78 41.96 2ak4 n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 2ak4 s PHE 22 N -4.03 1.47 -0.23 1.20 0.40 -1.26 -0.94 117.98 114.59 2ak4 s PHE 22 Ca 0.09 -0.46 -0.14 0.00 -0.60 0.00 0.00 56.93 55.82 2ak4 s PHE 22 Cb -0.00 -1.03 -0.04 0.00 0.51 0.00 0.00 43.02 42.46 2ak4 s PHE 22 CO 0.06 -0.19 0.31 -1.17 0.70 0.00 0.00 175.22 174.93 2ak4 s LEU 23 N 0.30 4.11 0.01 -0.37 2.96 0.85 -1.31 118.68 125.23 2ak4 s LEU 23 Ca -0.08 0.32 0.03 0.00 -0.22 0.00 0.00 54.13 54.18 2ak4 s LEU 23 Cb -0.12 -2.36 -0.03 0.00 0.50 0.00 0.00 46.19 44.18 2ak4 s LEU 23 CO 0.02 -0.06 -0.06 0.20 -1.32 0.00 0.00 176.35 175.13 2ak4 s ASN 24 N 1.23 4.67 -0.23 3.68 0.01 0.14 -2.00 114.94 122.43 2ak4 s ASN 24 Ca 0.14 -0.14 -0.02 0.00 -0.71 0.00 0.00 52.86 52.13 2ak4 s ASN 24 Cb -0.15 -1.09 0.07 0.00 0.41 0.00 0.00 41.25 40.49 2ak4 s ASN 24 CO 0.08 0.28 0.04 0.00 -1.51 0.00 0.00 177.10 175.98 2ak4 s TYR 26 N 1.75 3.23 -0.13 0.00 5.04 0.22 -1.39 117.35 126.06 2ak4 s TYR 26 Ca 0.01 0.41 -0.01 0.00 -2.44 0.00 0.00 57.07 55.04 2ak4 s TYR 26 Cb -0.17 -2.73 -0.02 0.00 0.35 0.00 0.00 41.96 39.38 2ak4 s TYR 26 CO -0.13 -0.35 -0.08 0.14 -1.34 0.00 0.00 175.55 173.79 2ak4 s VAL 27 N 2.25 3.49 0.22 3.14 -7.23 -0.54 -1.21 120.40 120.52 2ak4 s VAL 27 Ca 0.18 -0.51 -0.13 0.00 -1.81 0.00 0.00 61.98 59.71 2ak4 s VAL 27 Cb -0.16 -2.49 0.00 0.00 0.56 0.00 0.00 36.38 34.30 2ak4 s VAL 27 CO 0.11 0.52 0.46 -0.94 -0.31 0.00 0.00 175.10 174.93 2ak4 s SER 28 N 0.18 -0.11 -0.10 4.85 1.04 -0.86 -0.18 113.70 118.51 2ak4 s SER 28 Ca -0.05 -0.81 0.00 0.00 0.48 0.00 0.00 55.95 55.58 2ak4 s SER 28 Cb -0.14 0.56 0.00 0.00 0.10 0.00 0.00 66.02 66.53 2ak4 s SER 28 CO 0.04 -1.08 0.00 0.61 0.98 0.00 0.00 173.24 173.79 2ak4 n GLY 29 N -0.34 0.48 3.82 7.32 0.00 -0.63 -0.06 105.19 115.78 2ak4 n GLY 29 Ca -0.05 -0.27 -0.26 0.00 0.00 0.00 0.00 46.02 45.45 2ak4 n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2ak4 s PHE 30 N -1.92 3.19 -0.28 1.61 -0.12 -1.15 -4.29 117.98 115.02 2ak4 s PHE 30 Ca 0.00 -0.00 -0.19 0.00 -0.05 0.00 0.00 56.93 56.69 2ak4 s PHE 30 Cb 0.00 -1.53 0.08 0.00 -0.63 0.00 0.00 43.02 40.94 2ak4 s PHE 30 CO 0.00 0.52 0.70 -1.58 -0.05 0.00 0.00 175.22 174.81 2ak4 s HIS 31 N -1.77 -0.97 0.58 3.49 2.46 -0.71 0.19 115.29 118.55 2ak4 s HIS 31 Ca 0.32 2.06 -0.10 0.00 0.47 0.00 0.00 55.06 57.81 2ak4 s HIS 31 Cb -0.10 0.52 0.14 0.00 -0.13 0.00 0.00 32.58 33.01 2ak4 s HIS 31 CO 0.24 -0.48 0.58 -0.35 -2.47 0.00 0.00 174.74 172.26 2ak4 n PRO 32 N 3.79 -1.70 0.08 2.88 -0.04 -1.26 -1.08 135.00 137.68 2ak4 n PRO 32 Ca -0.18 -0.91 -0.05 0.00 -0.04 0.00 0.00 63.50 62.32 2ak4 n PRO 32 Cb 0.58 -0.78 -0.03 0.00 -0.04 0.00 0.00 33.50 33.23 2ak4 n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 2ak4 h SER 33 N -1.60 0.00 -2.41 3.54 4.64 -1.99 -3.46 113.55 112.27 2ak4 h SER 33 Ca -0.21 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.58 2ak4 h SER 33 Cb 0.62 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 62.74 2ak4 h SER 33 CO 0.14 0.88 1.18 0.47 -0.87 0.00 0.00 176.83 178.62 2ak4 n ASP 34 N -3.47 4.10 -3.76 4.97 9.92 -1.26 -4.99 116.55 122.06 2ak4 n ASP 34 Ca -0.00 0.94 -0.13 0.00 -0.53 0.00 0.00 54.79 55.07 2ak4 n ASP 34 Cb 0.84 -1.53 -0.11 0.00 -0.64 0.00 0.00 41.12 39.68 2ak4 n ASP 34 CO 0.00 0.00 0.00 -0.51 0.13 0.00 0.00 177.20 176.82 2ak4 s ILE 35 N 3.66 -0.01 -0.34 0.53 2.07 -1.26 -4.65 121.20 121.20 2ak4 s ILE 35 Ca 0.86 0.04 -0.14 0.00 -1.41 0.00 0.00 60.65 60.00 2ak4 s ILE 35 Cb -0.46 -0.42 -0.02 0.00 0.13 0.00 0.00 42.46 41.69 2ak4 s ILE 35 CO 0.40 0.01 0.29 -1.61 -1.91 0.00 0.00 174.94 172.13 2ak4 s GLU 36 N 0.47 3.53 -0.09 3.50 2.02 -0.32 -5.00 118.70 122.81 2ak4 s GLU 36 Ca -0.03 -0.54 0.02 0.00 0.02 0.00 0.00 54.97 54.45 2ak4 s GLU 36 Cb -0.04 -3.80 0.01 0.00 0.10 0.00 0.00 34.13 30.40 2ak4 s GLU 36 CO -0.02 -0.48 -0.15 0.08 0.02 0.00 0.00 175.26 174.71 2ak4 s VAL 37 N 1.85 1.39 0.04 2.63 1.01 -1.26 -0.51 120.40 125.54 2ak4 s VAL 37 Ca 0.09 -0.60 0.07 0.00 0.00 0.00 0.00 61.98 61.53 2ak4 s VAL 37 Cb -0.17 -1.26 -0.02 0.00 0.00 0.00 0.00 36.38 34.93 2ak4 s VAL 37 CO 0.11 0.41 -0.19 -1.81 0.00 0.00 0.00 175.10 173.63 2ak4 s ASP 38 N 0.80 2.25 -0.16 3.32 1.01 -0.04 -4.99 116.67 118.87 2ak4 s ASP 38 Ca -0.11 -0.48 -0.07 0.00 0.71 0.00 0.00 52.55 52.59 2ak4 s ASP 38 Cb -0.16 -0.19 -0.04 0.00 1.01 0.00 0.00 42.92 43.54 2ak4 s ASP 38 CO 0.02 0.14 0.09 -0.76 0.21 0.00 0.00 175.17 174.87 2ak4 s LEU 39 N -1.07 4.02 -0.01 1.23 1.43 -1.26 -0.32 118.68 122.70 2ak4 s LEU 39 Ca 0.06 0.22 0.05 0.00 -1.03 0.00 0.00 54.13 53.43 2ak4 s LEU 39 Cb -0.08 -2.00 -0.03 0.00 0.03 0.00 0.00 46.19 44.10 2ak4 s LEU 39 CO 0.01 0.26 -0.15 -0.76 0.23 0.00 0.00 176.35 175.94 2ak4 s LEU 40 N -0.12 2.72 -0.16 1.79 1.43 0.11 0.15 118.68 124.60 2ak4 s LEU 40 Ca 0.08 -0.27 0.01 0.00 -1.03 0.00 0.00 54.13 52.93 2ak4 s LEU 40 Cb -0.12 -1.57 0.02 0.00 0.03 0.00 0.00 46.19 44.55 2ak4 s LEU 40 CO 0.01 0.31 -0.19 -0.75 0.23 0.00 0.00 176.35 175.96 2ak4 s LYS 41 N -1.02 2.81 -1.66 1.70 2.20 0.31 -1.92 119.74 122.15 2ak4 s LYS 41 Ca 0.13 -0.76 -0.15 0.00 -0.36 0.00 0.00 55.97 54.83 2ak4 s LYS 41 Cb -0.11 -2.39 0.13 0.00 -1.51 0.00 0.00 37.83 33.95 2ak4 s LYS 41 CO 0.03 -0.15 0.66 0.09 -0.36 0.00 0.00 175.35 175.62 2ak4 n ASN 42 N 4.46 -2.41 0.00 1.43 3.02 0.01 -0.14 115.26 121.63 2ak4 n ASN 42 Ca -0.20 -1.05 0.00 0.00 -0.03 0.00 0.00 54.58 53.30 2ak4 n ASN 42 Cb 0.51 -2.64 0.00 0.00 -0.61 0.00 0.00 39.78 37.04 2ak4 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2ak4 n GLY 43 N -1.54 0.86 3.43 7.41 0.00 -1.26 -5.04 105.19 109.05 2ak4 n GLY 43 Ca -0.01 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.68 2ak4 n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2ak4 s GLU 44 N -0.23 2.65 0.07 1.61 2.12 0.80 -5.04 118.70 120.68 2ak4 s GLU 44 Ca 0.00 -0.72 -0.31 0.00 0.36 0.00 0.00 54.97 54.30 2ak4 s GLU 44 Cb 0.00 -2.39 -0.08 0.00 0.26 0.00 0.00 34.13 31.92 2ak4 s GLU 44 CO 0.00 0.53 1.51 0.50 -0.54 0.00 0.00 175.26 177.26 2ak4 s ARG 45 N -0.48 4.25 0.07 4.30 3.52 -1.26 0.11 118.95 129.46 2ak4 s ARG 45 Ca 0.06 2.17 -0.29 0.00 -0.13 0.00 0.00 55.73 57.54 2ak4 s ARG 45 Cb -0.12 -3.47 -0.05 0.00 -1.56 0.00 0.00 34.95 29.76 2ak4 s ARG 45 CO 0.02 -0.61 0.93 0.42 -0.81 0.00 0.00 175.30 175.24 2ak4 s ILE 46 N 2.07 4.62 0.53 4.11 1.01 0.12 -4.87 121.20 128.80 2ak4 s ILE 46 Ca 0.68 1.99 -0.03 0.00 0.00 0.00 0.00 60.65 63.29 2ak4 s ILE 46 Cb -0.37 -4.28 0.01 0.00 0.01 0.00 0.00 42.46 37.82 2ak4 s ILE 46 CO 0.30 0.29 0.79 -1.61 0.00 0.00 0.00 174.94 174.71 2ak4 s GLU 47 N 0.21 2.95 -1.17 2.79 8.01 -1.26 -4.53 118.70 125.69 2ak4 s GLU 47 Ca 0.46 -0.27 -0.02 0.00 0.01 0.00 0.00 54.97 55.15 2ak4 s GLU 47 Cb -0.22 -2.41 -0.02 0.00 -4.31 0.00 0.00 34.13 27.17 2ak4 s GLU 47 CO 0.28 -0.52 0.94 1.63 0.01 0.00 0.00 175.26 177.60 2ak4 n LYS 48 N -2.35 -5.17 -3.82 1.61 5.02 -1.26 -5.00 118.16 107.18 2ak4 n LYS 48 Ca 0.03 0.82 -0.35 0.00 -2.02 0.00 0.00 58.31 56.79 2ak4 n LYS 48 Cb 0.58 -5.74 -0.10 0.00 -0.02 0.00 0.00 35.03 29.75 2ak4 n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 2ak4 s VAL 49 N -3.41 5.01 0.25 -0.18 1.01 -1.26 -4.84 120.40 116.99 2ak4 s VAL 49 Ca 0.13 0.05 0.06 0.00 0.00 0.00 0.00 61.98 62.22 2ak4 s VAL 49 Cb -0.02 -3.30 -0.03 0.00 0.00 0.00 0.00 36.38 33.03 2ak4 s VAL 49 CO 0.75 0.40 0.32 -1.61 0.00 0.00 0.00 175.10 174.96 2ak4 s GLU 50 N 0.75 3.26 0.09 2.72 2.02 -0.51 -4.93 118.70 122.10 2ak4 s GLU 50 Ca 0.06 -0.87 0.02 0.00 0.02 0.00 0.00 54.97 54.19 2ak4 s GLU 50 Cb -0.13 -2.78 -0.04 0.00 0.10 0.00 0.00 34.13 31.28 2ak4 s GLU 50 CO 0.02 0.39 -0.07 -3.38 0.02 0.00 0.00 175.26 172.25 2ak4 s HIS 51 N -2.04 0.86 0.87 1.61 -3.43 -1.26 -0.63 115.29 111.27 2ak4 s HIS 51 Ca 0.34 -0.85 -0.12 0.00 -0.80 0.00 0.00 55.06 53.64 2ak4 s HIS 51 Cb -0.09 -0.50 0.12 0.00 -1.43 0.00 0.00 32.58 30.68 2ak4 s HIS 51 CO 0.28 -0.14 1.10 -1.54 -2.00 0.00 0.00 174.74 172.44 2ak4 s SER 52 N -2.82 3.76 0.28 7.38 1.04 0.21 -4.99 113.70 118.56 2ak4 s SER 52 Ca 0.08 1.26 -0.29 0.00 0.48 0.00 0.00 55.95 57.49 2ak4 s SER 52 Cb 0.03 -1.94 -0.10 0.00 0.10 0.00 0.00 66.02 64.11 2ak4 s SER 52 CO -0.04 -2.43 1.09 -1.81 0.98 0.00 0.00 173.24 171.03 2ak4 s ASP 53 N -3.74 7.28 0.09 7.02 1.01 -1.26 -4.71 116.67 122.36 2ak4 s ASP 53 Ca 0.63 2.25 -0.31 0.00 0.71 0.00 0.00 52.55 55.83 2ak4 s ASP 53 Cb -0.16 -2.63 -0.10 0.00 1.01 0.00 0.00 42.92 41.05 2ak4 s ASP 53 CO 0.55 -0.13 1.88 -0.22 0.21 0.00 0.00 175.17 177.47 2ak4 s LEU 54 N -1.45 4.41 0.00 1.23 2.96 -1.26 -4.92 118.68 119.65 2ak4 s LEU 54 Ca 0.44 2.73 0.06 0.00 -0.22 0.00 0.00 54.13 57.14 2ak4 s LEU 54 Cb -0.32 -3.55 -0.02 0.00 0.50 0.00 0.00 46.19 42.80 2ak4 s LEU 54 CO 0.40 -1.03 0.21 -0.24 -1.32 0.00 0.00 176.35 174.38 2ak4 n SER 55 N 6.38 -0.10 -3.81 3.68 2.88 -1.23 -5.06 113.62 116.36 2ak4 n SER 55 Ca 0.19 -2.89 -0.10 0.00 -1.33 0.00 0.00 58.87 54.73 2ak4 n SER 55 Cb 0.39 1.29 -0.07 0.00 -0.75 0.00 0.00 64.21 65.07 2ak4 n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 2ak4 s PHE 56 N -3.09 0.02 0.83 0.66 -0.71 -1.26 -2.06 117.98 112.36 2ak4 s PHE 56 Ca 0.30 -0.29 -0.09 0.00 -1.04 0.00 0.00 56.93 55.80 2ak4 s PHE 56 Cb 0.01 0.02 0.14 0.00 -1.21 0.00 0.00 43.02 41.98 2ak4 s PHE 56 CO 0.21 -0.51 1.15 -1.12 -1.34 0.00 0.00 175.22 173.62 2ak4 s SER 57 N -2.38 3.94 0.48 1.98 0.01 -0.13 -4.91 113.70 112.69 2ak4 s SER 57 Ca -0.01 0.18 0.17 0.00 1.31 0.00 0.00 55.95 57.60 2ak4 s SER 57 Cb 0.01 -0.48 1.17 0.00 0.21 0.00 0.00 66.02 66.93 2ak4 s SER 57 CO -0.07 -2.18 2.01 0.11 0.41 0.00 0.00 173.24 173.53 2ak4 h LYS 58 N -1.06 0.22 -0.53 12.44 1.57 -2.03 0.95 116.57 128.13 2ak4 h LYS 58 Ca -0.42 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.34 2ak4 h LYS 58 Cb 1.27 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 33.53 2ak4 h LYS 58 CO 0.46 0.15 0.00 -0.40 -0.57 0.00 0.00 179.45 179.08 2ak4 n ASP 59 N -4.45 1.99 0.00 0.86 5.68 -1.26 -4.91 116.55 114.46 2ak4 n ASP 59 Ca 0.08 -2.15 0.00 0.00 -0.50 0.00 0.00 54.79 52.21 2ak4 n ASP 59 Cb 0.39 -0.36 0.00 0.00 -1.14 0.00 0.00 41.12 40.01 2ak4 n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 2ak4 n TRP 60 N 0.25 0.00 -2.46 2.11 7.02 0.33 -5.00 117.44 119.68 2ak4 n TRP 60 Ca 0.09 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.20 2ak4 n TRP 60 Cb 0.39 -0.40 -0.03 0.00 -2.42 0.00 0.00 31.31 28.85 2ak4 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2ak4 s SER 61 N -2.90 6.71 0.42 -0.99 1.04 -1.26 -4.70 113.70 112.02 2ak4 s SER 61 Ca 0.00 2.14 -0.09 0.00 0.48 0.00 0.00 55.95 58.48 2ak4 s SER 61 Cb 0.00 -2.60 -0.06 0.00 0.10 0.00 0.00 66.02 63.47 2ak4 s SER 61 CO 0.00 -0.53 0.76 -0.36 0.98 0.00 0.00 173.24 174.09 2ak4 s PHE 62 N -1.55 3.49 0.01 5.02 0.08 0.13 -0.95 117.98 124.21 2ak4 s PHE 62 Ca 0.57 0.97 -0.05 0.00 0.12 0.00 0.00 56.93 58.54 2ak4 s PHE 62 Cb -0.25 -2.39 -0.00 0.00 -0.57 0.00 0.00 43.02 39.80 2ak4 s PHE 62 CO 0.32 -0.13 0.09 1.52 -0.10 0.00 0.00 175.22 176.91 2ak4 s TYR 63 N -2.44 0.10 -0.05 0.36 -0.85 -0.88 -1.61 117.35 111.99 2ak4 s TYR 63 Ca 0.50 -0.25 -0.10 0.00 -0.52 0.00 0.00 57.07 56.70 2ak4 s TYR 63 Cb -0.10 -0.09 0.02 0.00 0.38 0.00 0.00 41.96 42.17 2ak4 s TYR 63 CO 0.34 -0.26 0.24 -0.51 -1.52 0.00 0.00 175.55 173.85 2ak4 s LEU 64 N -1.39 1.12 -0.22 -3.49 1.43 0.74 -3.55 118.68 113.31 2ak4 s LEU 64 Ca -0.15 0.23 -0.06 0.00 -1.03 0.00 0.00 54.13 53.12 2ak4 s LEU 64 Cb -0.08 0.92 -0.03 0.00 0.03 0.00 0.00 46.19 47.03 2ak4 s LEU 64 CO 0.01 -0.25 0.03 -0.22 0.23 0.00 0.00 176.35 176.15 2ak4 s LEU 65 N -0.61 3.34 -0.18 1.79 2.96 -1.26 -1.46 118.68 123.26 2ak4 s LEU 65 Ca -0.07 -0.21 -0.07 0.00 -0.22 0.00 0.00 54.13 53.56 2ak4 s LEU 65 Cb -0.04 -1.87 -0.04 0.00 0.50 0.00 0.00 46.19 44.74 2ak4 s LEU 65 CO 0.02 0.01 0.06 -0.31 -1.32 0.00 0.00 176.35 174.81 2ak4 s TYR 66 N 1.31 3.26 0.03 5.38 1.51 -0.49 -0.62 117.35 127.73 2ak4 s TYR 66 Ca 0.04 0.09 -0.07 0.00 -1.01 0.00 0.00 57.07 56.12 2ak4 s TYR 66 Cb -0.15 -2.07 -0.00 0.00 -0.11 0.00 0.00 41.96 39.63 2ak4 s TYR 66 CO 0.02 0.18 0.14 1.52 -1.11 0.00 0.00 175.55 176.30 2ak4 s TYR 67 N 0.30 0.12 -0.10 2.71 1.13 0.19 0.02 117.35 121.72 2ak4 s TYR 67 Ca 0.04 -0.35 -0.16 0.00 -1.41 0.00 0.00 57.07 55.18 2ak4 s TYR 67 Cb -0.12 -0.08 0.04 0.00 -1.10 0.00 0.00 41.96 40.69 2ak4 s TYR 67 CO 0.00 -0.38 0.41 -0.08 -2.51 0.00 0.00 175.55 172.99 2ak4 s THR 68 N -2.38 0.02 0.26 -3.49 -1.32 -0.85 -1.42 115.64 106.46 2ak4 s THR 68 Ca -0.07 -0.16 -0.29 0.00 -1.21 0.00 0.00 61.69 59.96 2ak4 s THR 68 Cb -0.02 -0.64 -0.09 0.00 -1.51 0.00 0.00 72.50 70.24 2ak4 s THR 68 CO -0.03 -0.09 0.96 -1.83 -2.21 0.00 0.00 174.62 171.42 2ak4 s GLU 69 N -0.43 4.79 0.17 7.08 1.03 -1.26 -0.11 118.70 129.97 2ak4 s GLU 69 Ca -0.06 1.50 -0.16 0.00 0.03 0.00 0.00 54.97 56.29 2ak4 s GLU 69 Cb -0.03 -3.20 0.03 0.00 -0.80 0.00 0.00 34.13 30.12 2ak4 s GLU 69 CO 0.03 0.45 0.45 -0.59 -1.33 0.00 0.00 175.26 174.26 2ak4 s PHE 70 N -1.24 -0.08 -0.29 4.83 -0.71 -0.11 -4.89 117.98 115.49 2ak4 s PHE 70 Ca 0.43 -0.26 0.03 0.00 -1.04 0.00 0.00 56.93 56.09 2ak4 s PHE 70 Cb -0.26 0.28 0.07 0.00 -1.21 0.00 0.00 43.02 41.91 2ak4 s PHE 70 CO 0.32 -0.81 -0.05 0.99 -1.34 0.00 0.00 175.22 174.32 2ak4 s THR 71 N -3.86 2.23 0.46 -4.49 2.01 -1.26 -0.36 115.64 110.37 2ak4 s THR 71 Ca 0.08 -1.88 -0.25 0.00 0.31 0.00 0.00 61.69 59.96 2ak4 s THR 71 Cb 0.01 -2.43 -0.08 0.00 0.01 0.00 0.00 72.50 70.01 2ak4 s THR 71 CO -0.06 -0.23 1.38 -2.84 -0.69 0.00 0.00 174.62 172.19 2ak4 s PRO 72 N 1.04 3.66 0.23 4.92 0.02 -1.26 -4.81 135.00 138.80 2ak4 s PRO 72 Ca -0.02 2.31 0.02 0.00 0.02 0.00 0.00 61.00 63.33 2ak4 s PRO 72 Cb -0.20 -2.61 -0.05 0.00 0.02 0.00 0.00 34.50 31.67 2ak4 s PRO 72 CO -0.06 -0.80 0.06 0.95 -0.33 0.00 0.00 177.00 176.82 2ak4 s THR 73 N -1.24 0.65 0.29 0.99 -4.23 -1.26 -0.99 115.64 109.85 2ak4 s THR 73 Ca 0.62 -2.00 -0.01 0.00 -1.18 0.00 0.00 61.69 59.13 2ak4 s THR 73 Cb -0.41 -2.46 0.18 0.00 1.34 0.00 0.00 72.50 71.15 2ak4 s THR 73 CO 0.53 -0.17 1.87 -0.08 -0.54 0.00 0.00 174.62 176.22 2ak4 h GLU 74 N 2.48 0.84 0.07 3.99 4.22 -1.97 -3.27 114.58 120.94 2ak4 h GLU 74 Ca -0.38 -0.14 -0.16 0.00 0.08 0.00 0.00 59.36 58.76 2ak4 h GLU 74 Cb 1.23 -0.14 0.02 0.00 0.50 0.00 0.00 28.75 30.36 2ak4 h GLU 74 CO 0.62 0.71 -0.68 1.57 -2.18 0.00 0.00 179.01 179.05 2ak4 h LYS 75 N 0.83 0.33 -6.50 1.92 -0.00 -2.02 -3.46 116.57 107.67 2ak4 h LYS 75 Ca 0.19 -0.45 -0.53 0.00 -0.00 0.00 0.00 60.65 59.86 2ak4 h LYS 75 Cb 0.20 0.15 0.01 0.00 -0.00 0.00 0.00 32.23 32.59 2ak4 h LYS 75 CO -0.01 1.16 0.63 -0.51 -0.00 0.00 0.00 179.45 180.72 2ak4 s ASP 76 N -6.83 6.98 -0.10 7.07 1.01 -1.24 -5.03 116.67 118.54 2ak4 s ASP 76 Ca -0.14 2.13 0.01 0.00 0.71 0.00 0.00 52.55 55.26 2ak4 s ASP 76 Cb 0.02 -2.58 -0.02 0.00 1.01 0.00 0.00 42.92 41.35 2ak4 s ASP 76 CO 0.82 -0.54 -0.11 -1.61 0.21 0.00 0.00 175.17 173.93 2ak4 s GLU 77 N 1.11 3.08 0.22 8.23 8.01 -1.26 -4.68 118.70 133.41 2ak4 s GLU 77 Ca 0.61 -0.64 0.11 0.00 0.01 0.00 0.00 54.97 55.06 2ak4 s GLU 77 Cb -0.32 -2.59 -0.05 0.00 -4.31 0.00 0.00 34.13 26.86 2ak4 s GLU 77 CO 0.29 0.41 -0.20 0.71 0.01 0.00 0.00 175.26 176.48 2ak4 s TYR 78 N -0.14 2.36 0.19 1.61 2.02 -1.26 -0.81 117.35 121.32 2ak4 s TYR 78 Ca -0.00 -0.33 -0.18 0.00 -0.37 0.00 0.00 57.07 56.19 2ak4 s TYR 78 Cb -0.13 -1.12 0.03 0.00 -0.40 0.00 0.00 41.96 40.34 2ak4 s TYR 78 CO 0.03 0.57 0.53 0.00 -1.57 0.00 0.00 175.55 175.11 2ak4 s ALA 79 N -1.94 -1.02 -0.08 3.71 0.00 -0.81 -0.39 121.76 121.24 2ak4 s ALA 79 Ca 0.24 -0.14 0.02 0.00 0.00 0.00 0.00 51.96 52.09 2ak4 s ALA 79 Cb -0.07 0.84 -0.02 0.00 0.00 0.00 0.00 23.12 23.87 2ak4 s ALA 79 CO 0.12 -0.80 -0.14 0.00 0.00 0.00 0.00 175.76 174.94 2ak4 s ARG 81 N -0.30 3.01 -0.08 0.00 3.52 0.57 -1.38 118.95 124.27 2ak4 s ARG 81 Ca 0.02 -0.85 0.04 0.00 -0.13 0.00 0.00 55.73 54.82 2ak4 s ARG 81 Cb -0.13 -2.81 -0.00 0.00 -1.56 0.00 0.00 34.95 30.45 2ak4 s ARG 81 CO 0.03 -0.28 -0.22 0.08 -0.81 0.00 0.00 175.30 174.09 2ak4 s VAL 82 N 1.34 1.92 0.03 7.11 1.01 -0.00 -0.86 120.40 130.94 2ak4 s VAL 82 Ca 0.03 -0.95 0.06 0.00 0.00 0.00 0.00 61.98 61.13 2ak4 s VAL 82 Cb -0.15 -1.65 -0.02 0.00 0.00 0.00 0.00 36.38 34.56 2ak4 s VAL 82 CO -0.08 0.53 -0.19 0.21 0.00 0.00 0.00 175.10 175.57 2ak4 s ASN 83 N 0.26 2.25 0.01 3.32 3.04 0.33 0.40 114.94 124.54 2ak4 s ASN 83 Ca -0.14 -0.47 -0.25 0.00 0.04 0.00 0.00 52.86 52.04 2ak4 s ASN 83 Cb -0.16 -0.19 0.06 0.00 -1.54 0.00 0.00 41.25 39.41 2ak4 s ASN 83 CO 0.07 0.15 0.56 -2.28 -3.04 0.00 0.00 177.10 172.56 2ak4 s HIS 84 N -0.73 -0.50 0.47 0.43 2.46 -1.26 -1.18 115.29 114.99 2ak4 s HIS 84 Ca 0.06 0.69 0.23 0.00 0.47 0.00 0.00 55.06 56.52 2ak4 s HIS 84 Cb -0.08 0.35 1.26 0.00 -0.13 0.00 0.00 32.58 33.98 2ak4 s HIS 84 CO 0.01 -0.62 1.89 -0.24 -2.47 0.00 0.00 174.74 173.31 2ak4 h VAL 85 N 2.94 0.64 0.00 0.89 3.04 -1.96 0.20 116.25 122.00 2ak4 h VAL 85 Ca -0.29 -0.07 -0.01 0.00 -1.01 0.00 0.00 66.70 65.31 2ak4 h VAL 85 Cb 1.19 0.41 -0.00 0.00 -2.01 0.00 0.00 31.29 30.87 2ak4 h VAL 85 CO 0.40 0.04 -0.04 0.71 -1.01 0.00 0.00 177.57 177.67 2ak4 h THR 86 N 0.22 0.12 -3.86 3.17 1.35 -1.92 -3.42 112.91 108.57 2ak4 h THR 86 Ca 0.43 -0.57 -0.64 0.00 -0.55 0.00 0.00 66.41 65.07 2ak4 h THR 86 Cb 1.33 1.51 -0.18 0.00 -1.73 0.00 0.00 68.15 69.08 2ak4 h THR 86 CO -0.10 0.04 -0.53 -0.76 -0.25 0.00 0.00 175.52 173.92 2ak4 s LEU 87 N -6.34 3.95 0.43 3.87 1.43 0.71 -4.94 118.68 117.80 2ak4 s LEU 87 Ca 0.00 -0.05 0.28 0.00 -1.03 0.00 0.00 54.13 53.33 2ak4 s LEU 87 Cb 0.10 -2.09 0.87 0.00 0.03 0.00 0.00 46.19 45.10 2ak4 s LEU 87 CO 0.55 -0.05 1.79 0.77 0.23 0.00 0.00 176.35 179.63 2ak4 h SER 88 N 8.35 0.00 -4.01 2.29 4.64 -1.82 -3.41 113.55 119.59 2ak4 h SER 88 Ca -0.35 0.00 -0.41 0.00 -0.47 0.00 0.00 61.79 60.56 2ak4 h SER 88 Cb 1.19 0.00 -0.29 0.00 -0.31 0.00 0.00 62.40 62.99 2ak4 h SER 88 CO 0.56 0.00 -0.78 -1.10 -0.87 0.00 0.00 176.83 174.63 2ak4 s GLN 89 N -3.39 0.81 0.26 4.77 -1.52 -1.26 -5.12 119.66 114.20 2ak4 s GLN 89 Ca 0.05 -0.34 -0.30 0.00 -1.95 0.00 0.00 55.36 52.82 2ak4 s GLN 89 Cb 0.08 -0.77 -0.11 0.00 -0.22 0.00 0.00 33.01 31.98 2ak4 s GLN 89 CO 0.58 0.19 1.59 -2.14 -0.25 0.00 0.00 175.29 175.26 2ak4 s PRO 90 N -0.15 4.15 -0.26 2.91 0.02 -1.26 -4.90 135.00 135.52 2ak4 s PRO 90 Ca 0.03 2.52 -0.14 0.00 0.02 0.00 0.00 61.00 63.43 2ak4 s PRO 90 Cb -0.05 -3.06 -0.04 0.00 0.02 0.00 0.00 34.50 31.38 2ak4 s PRO 90 CO -0.00 -0.62 0.32 0.15 -0.33 0.00 0.00 177.00 176.52 2ak4 s LYS 91 N -0.03 4.04 -0.24 5.54 -0.14 0.16 -4.88 119.74 124.18 2ak4 s LYS 91 Ca 0.65 -0.04 -0.10 0.00 -1.36 0.00 0.00 55.97 55.13 2ak4 s LYS 91 Cb -0.47 -3.62 -0.05 0.00 -1.68 0.00 0.00 37.83 32.02 2ak4 s LYS 91 CO 0.43 -0.17 0.14 0.42 -0.76 0.00 0.00 175.35 175.41 2ak4 s ILE 92 N 1.74 5.17 -0.20 2.17 1.09 -1.26 -0.82 121.20 129.08 2ak4 s ILE 92 Ca 0.13 0.11 0.00 0.00 -1.10 0.00 0.00 60.65 59.80 2ak4 s ILE 92 Cb -0.15 -3.41 0.02 0.00 -1.06 0.00 0.00 42.46 37.86 2ak4 s ILE 92 CO 0.09 0.34 -0.15 -0.69 -0.10 0.00 0.00 174.94 174.43 2ak4 s VAL 93 N 1.14 2.36 0.43 2.92 1.01 -0.48 -4.98 120.40 122.79 2ak4 s VAL 93 Ca 0.07 -0.97 -0.23 0.00 0.00 0.00 0.00 61.98 60.84 2ak4 s VAL 93 Cb -0.14 -2.08 -0.08 0.00 0.00 0.00 0.00 36.38 34.08 2ak4 s VAL 93 CO 0.05 0.41 1.09 -0.54 0.00 0.00 0.00 175.10 176.12 2ak4 s LYS 94 N 1.30 3.98 -0.16 2.72 1.02 -1.26 -0.95 119.74 126.39 2ak4 s LYS 94 Ca 0.03 1.61 -0.29 0.00 0.02 0.00 0.00 55.97 57.33 2ak4 s LYS 94 Cb -0.14 -2.46 -0.00 0.00 -0.52 0.00 0.00 37.83 34.70 2ak4 s LYS 94 CO -0.10 -0.32 1.04 -0.46 -0.92 0.00 0.00 175.35 174.59 2ak4 s TRP 95 N -1.63 3.40 -0.19 3.18 -0.00 0.48 -4.87 118.94 119.30 2ak4 s TRP 95 Ca 0.61 1.51 -0.01 0.00 -0.00 0.00 0.00 56.10 58.21 2ak4 s TRP 95 Cb -0.24 -3.24 0.01 0.00 -0.00 0.00 0.00 33.47 29.99 2ak4 s TRP 95 CO 0.30 -0.42 -0.14 0.34 -0.00 0.00 0.00 176.95 177.02 2ak4 s ASP 96 N 1.18 3.56 0.44 5.86 -1.08 -1.26 -4.71 116.67 120.65 2ak4 s ASP 96 Ca 0.47 -0.55 0.30 0.00 -0.52 0.00 0.00 52.55 52.25 2ak4 s ASP 96 Cb -0.17 -1.57 1.37 0.00 -1.46 0.00 0.00 42.92 41.09 2ak4 s ASP 96 CO 0.12 -0.01 1.91 0.08 0.52 0.00 0.00 175.17 177.79 2ak4 h ARG 97 N 7.99 0.00 -0.28 4.34 0.11 -1.95 -1.64 114.38 122.95 2ak4 h ARG 97 Ca -0.44 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.64 2ak4 h ARG 97 Cb 1.15 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.23 2ak4 h ARG 97 CO 0.63 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.45 2ak4 n ASP 98 N -2.67 2.27 0.00 0.08 8.00 -1.26 -4.71 116.55 118.25 2ak4 n ASP 98 Ca 0.00 -1.84 0.00 0.00 0.71 0.00 0.00 54.79 53.66 2ak4 n ASP 98 Cb 0.20 -0.18 0.00 0.00 -0.02 0.00 0.00 41.12 41.13 2ak4 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04